Gaussian 16 GINC-ESTREMERA APULGAR Optimization thifensulfuron_methyl CONF31 gas EM64L-G16RevC.01 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 100 100 644 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C12H13N5O6S2)] C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 374.2882999999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6339,-1.6561,-.1601;-3.7687,2.041,.2091;-2.1888,-2.7428,.6049;-1.4409,-1.766,-1.5853;-1.8311,2.7417,-1.7075;-.7438,-.9362,2.6032;-.4264,1.0149,-1.4759;3.509,-.6363,-2.0512;-.1273,-1.2644,.4348;1.4036,-.5426,2.0319;3.5869,.0681,1.8419;2.4013,-.6269,-.0667;4.6524,.024,-.2581;-2.6276,-.2336,.2091;-2.511,1.0176,-.3447;-3.7281,-.3556,1.0852;-4.4308,.8075,1.1749;.095,-.9272,1.7414;-1.4704,1.5544,-1.2329;2.4964,-.3667,1.2308;4.6384,.2445,1.0465;3.5078,-.4114,-.7621;5.9043,.7059,1.6843;-.8988,3.4109,-2.5486;2.3123,-1.0983,-2.6711;-3.9718,-1.2598,1.6195;.6154,-1.0902,-.2479;-5.3085,.9919,1.774;6.4137,-.1472,2.1366;6.5709,1.1445,.9472;5.699,1.4183,2.4804;-.6854,2.8302,-3.4455;-1.3695,4.349,-2.8261;.0368,3.6118,-2.0271;1.9979,-2.0629,-2.271;2.5566,-1.2116,-3.7233;1.4973,-.3842,-2.5603;1.5536,-.311,3.0032; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3369072/Gau-924.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3369072/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #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 thifensulfuron_methyl CONF31 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4402 1.4424 1.6666 1.7741 1.7134 1.7008 1.3286 1.4228 1.2027 1.2001 1.3086 1.4248 1.3675 1.0238 1.3946 1.3663 1.0097 1.3235 1.3302 1.3268 1.3245 1.3232 1.3243 1.3732 1.4119 1.4696 1.3618 1.0782 1.0785 1.4906 1.0917 1.0864 1.0878 1.0896 1.0856 1.0899 1.0906 1.0861 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.2605 109.6407 106.1845 104.4535 109.978 104.0979 92.0712 116.9774 118.9192 123.0876 117.2448 118.5107 131.5976 113.7696 114.5573 114.7651 114.9352 114.8907 126.8065 119.7606 113.2768 110.5782 119.7968 129.5429 111.6726 123.7907 124.5354 112.3999 120.5419 127.0571 124.716 120.4766 114.8048 124.443 110.4944 125.0432 115.5087 119.3895 125.1011 125.1526 117.1655 117.674 119.3415 115.5048 125.1536 109.3679 110.8431 110.8266 108.0784 107.2497 110.362 111.363 105.8679 111.4902 109.5812 108.9032 109.5846 111.6761 105.4522 111.8156 109.1491 109.0745 109.5849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -55.9063 136.5892 172.7187 5.2142 57.3453 -110.1592 -176.4553 -1.3189 -43.5763 131.5601 67.8389 -117.0247 0.3256 -176.6851 -0.178 179.4722 -0.6539 177.8133 61.1322 -179.835 -60.7291 0.4696 -179.5881 -61.4869 -179.9177 61.0533 3.5892 -175.8121 170.9443 -8.457 -175.1367 4.2923 1.4728 -179.0982 177.1025 -2.5968 0.514 -179.1853 -179.4778 0.202 0.2056 -178.7437 179.2497 -0.4186 -179.7999 0.2639 -0.3384 178.6061 -179.8529 0.0856 175.0089 -8.3555 -0.3955 176.2402 -175.4934 4.9108 0.2687 -179.3271 -13.1563 165.2998 170.4736 -11.0704 -0.015 -179.6374 179.5773 -0.0452 80.8176 -160.1174 -37.2178 -98.2124 20.8526 143.7522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 644 A 1032 669 2721.2046342924 38 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= 644 RedAO= T EigKep= 1.11D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.55D-07 NBFU= 643 Berny optimization. local minimum Step number 17 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00599 0.00887 0.01042 0.01215 0.01362 0.01393 0.01455 0.01745 0.01794 0.01852 0.01941 0.02037 0.02180 0.02359 0.02390 0.02474 0.02532 0.02637 0.02669 0.02692 0.02883 0.03440 0.04469 0.05511 0.07018 0.07332 0.07673 0.09499 0.10260 0.10323 0.10743 0.10778 0.10846 0.12329 0.13502 0.14534 0.15011 0.15934 0.15976 0.15997 0.16000 0.16001 0.16005 0.16014 0.16036 0.16043 0.16103 0.16186 0.19532 0.21982 0.22557 0.23365 0.24237 0.24438 0.24821 0.24955 0.24995 0.24997 0.24999 0.25028 0.25098 0.25202 0.26128 0.26505 0.27853 0.28702 0.31111 0.33572 0.33843 0.34486 0.34618 0.34767 0.34825 0.34859 0.35066 0.35234 0.35268 0.35328 0.36083 0.36211 0.36228 0.37086 0.38932 0.39646 0.41844 0.42287 0.42780 0.44705 0.46026 0.47361 0.50002 0.50708 0.51344 0.55128 0.57335 0.58608 0.59822 0.60589 0.60782 0.62253 0.63276 0.68634 0.88529 0.98692 1.00575 1.04102 1.07994 -5.26190656e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.74300 2.75120 3.19635 3.40122 3.28977 3.25507 2.54477 2.72589 2.28802 2.28703 2.49909 2.73630 2.61047 1.94329 2.65904 2.60809 1.91176 2.52179 2.53797 2.52409 2.52064 2.52328 2.52519 2.61160 2.67867 2.78330 2.58370 2.04005 2.04067 2.83150 2.06938 2.05790 2.06103 2.06128 2.05449 2.06181 2.06209 2.05472 2.05907 2.11311 1.91447 1.85189 1.81061 1.92626 1.82889 1.60125 2.02243 2.06390 2.15003 1.99703 2.02520 2.29230 1.97476 2.00398 1.99876 2.00488 2.00281 2.21801 2.07566 1.98827 1.92074 2.10570 2.25584 1.95162 2.14461 2.18686 1.96288 2.09294 2.22732 2.18635 2.09836 1.99848 2.15676 1.94381 2.18238 2.02040 2.07519 2.18755 2.18536 2.04358 2.05418 2.07917 2.01827 2.18575 1.90093 1.92925 1.92819 1.89250 1.87658 1.93497 1.92349 1.83837 1.92506 1.93347 1.90865 1.93412 1.92783 1.82600 1.93295 1.92277 1.91813 1.93460 -1.14683 2.50423 2.85556 0.22344 0.83462 -1.79751 3.12172 -0.07682 -0.84261 2.24204 1.09650 -2.10204 0.00461 -3.09546 -0.00243 3.12922 -0.01265 3.10701 1.06692 -3.13004 -1.04223 0.01613 -3.12650 -1.08512 3.12936 1.04408 0.26777 -2.87292 2.89242 -0.24828 -2.93506 0.20568 0.02783 -3.11461 2.97711 -0.15396 0.01658 -3.11448 -3.11457 0.01572 0.02518 -3.10356 3.08148 -0.04849 -3.09686 0.04588 -0.02740 3.10127 3.13180 -0.01091 3.08133 -0.10640 -0.00574 3.08971 -3.08786 0.06767 0.00404 -3.12361 -0.20469 2.91458 2.98728 -0.17663 -0.00038 -3.13110 3.12687 -0.00384 1.41117 -2.79452 -0.64625 -1.71856 0.35894 2.50720 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00018 -0.00016 -0.00021 0.00005 0.00000 -0.00008 -0.00008 -0.00021 -0.00021 -0.00015 0.00001 -0.00010 0.00006 -0.00009 -0.00008 -0.00010 -0.00015 -0.00014 -0.00015 2.74295 2.75116 3.19632 3.40116 3.28979 3.25505 2.54472 2.72588 2.28804 2.28703 2.49905 2.73632 2.61052 1.94334 2.65906 2.60810 1.91177 2.52179 2.53799 2.52411 2.52065 2.52328 2.52523 2.61162 2.67870 2.78339 2.58372 2.04005 2.04067 2.83150 2.06939 2.05790 2.06104 2.06128 2.05450 2.06181 2.06210 2.05472 2.05906 2.11312 1.91448 1.85192 1.81061 1.92626 1.82883 1.60126 2.02246 2.06392 2.15010 1.99715 2.02512 2.29230 1.97476 2.00398 1.99876 2.00490 2.00282 2.21800 2.07570 1.98826 1.92074 2.10567 2.25588 1.95162 2.14461 2.18687 1.96288 2.09295 2.22730 2.18639 2.09835 1.99844 2.15679 1.94382 2.18236 2.02042 2.07517 2.18754 2.18536 2.04357 2.05418 2.07918 2.01828 2.18572 1.90095 1.92926 1.92820 1.89250 1.87657 1.93495 1.92348 1.83838 1.92505 1.93346 1.90866 1.93411 1.92778 1.82600 1.93297 1.92276 1.91817 1.93460 -1.14650 2.50432 2.85588 0.22351 0.83496 -1.79741 3.12151 -0.07678 -0.84279 2.24211 1.09628 -2.10201 0.00448 -3.09569 -0.00227 3.12923 -0.01266 3.10700 1.06688 -3.13010 -1.04229 0.01605 -3.12664 -1.08530 3.12922 1.04393 0.26749 -2.87323 2.89244 -0.24828 -2.93510 0.20567 0.02784 -3.11458 2.97724 -0.15376 0.01667 -3.11433 -3.11452 0.01570 0.02507 -3.10373 3.08157 -0.04832 -3.09715 0.04566 -0.02733 3.10140 3.13198 -0.01079 3.08163 -0.10598 -0.00568 3.08990 -3.08802 0.06746 0.00409 -3.12361 -0.20477 2.91451 2.98707 -0.17683 -0.00053 -3.13108 3.12677 -0.00378 1.41108 -2.79460 -0.64635 -1.71871 0.35880 2.50705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.001139 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.460141e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4515 1.4559 1.6914 1.7998 1.7409 1.7225 1.3466 1.4425 1.2108 1.2102 1.3225 1.448 1.3814 1.0283 1.4071 1.3801 1.0117 1.3345 1.343 1.3357 1.3339 1.3353 1.3363 1.382 1.4175 1.4729 1.3672 1.0795 1.0799 1.4984 1.0951 1.089 1.0907 1.0908 1.0872 1.0911 1.0912 1.0873 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.0724 109.6909 106.1057 103.7402 110.3666 104.7878 91.745 115.8769 118.2525 123.1877 114.4211 116.0354 131.3391 113.1454 114.8194 114.5204 114.8709 114.7524 127.0829 118.9264 113.9198 110.0503 120.6479 129.2502 111.8194 122.8772 125.2981 112.4646 119.9167 127.6158 125.2685 120.2271 114.5043 123.5733 111.3722 125.0414 115.7603 118.8994 125.3373 125.2119 117.0885 117.6957 119.1275 115.6382 125.2342 108.915 110.5378 110.4772 108.4322 107.5201 110.8654 110.2077 105.3306 110.2978 110.7797 109.3576 110.8167 110.4566 104.6222 110.7498 110.1665 109.9008 110.8444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 -65.7084 143.4818 163.6118 12.8019 47.8201 -102.9897 178.8614 -4.4013 -48.2779 128.4595 62.8246 -120.438 0.264 -177.3567 -0.1395 179.2911 -0.7249 178.0184 61.1303 -179.3383 -59.7156 0.9244 -179.1351 -62.1727 179.2993 59.8211 15.342 -164.6063 165.7232 -14.2251 -168.1665 11.7846 1.5946 -178.4542 170.5756 -8.821 0.9499 -178.4468 -178.4519 0.9005 1.4424 -177.821 176.5556 -2.7783 -177.4368 2.6288 -1.5697 177.6897 179.4387 -0.625 176.5472 -6.0962 -0.329 177.0275 -176.9214 3.8771 0.2316 -178.9699 -11.7279 166.9933 171.1587 -10.1201 -0.0216 -179.3986 179.1567 -0.2202 80.8543 -160.114 -37.0276 -98.466 20.5656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0443180762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6339,-1.6561,-.1601;-3.7687,2.041,.2091;-2.1888,-2.7428,.6049;-1.4409,-1.766,-1.5853;-1.8311,2.7417,-1.7075;-.7438,-.9362,2.6032;-.4264,1.0149,-1.4759;3.509,-.6363,-2.0512;-.1273,-1.2644,.4348;1.4036,-.5426,2.0319;3.5869,.0681,1.8419;2.4013,-.6269,-.0667;4.6524,.024,-.2581;-2.6276,-.2336,.2091;-2.511,1.0176,-.3447;-3.728,-.3556,1.0852;-4.4308,.8075,1.1749;.095,-.9272,1.7414;-1.4704,1.5544,-1.2329;2.4964,-.3667,1.2308;4.6385,.2445,1.0465;3.5078,-.4114,-.7621;5.9043,.7059,1.6843;-.8988,3.4109,-2.5486;2.3123,-1.0983,-2.6711;-3.9717,-1.2598,1.6195;.6154,-1.0902,-.2479;-5.3085,.9919,1.774;6.4137,-.1472,2.1366;6.5709,1.1445,.9472;5.699,1.4182,2.4804;-.6854,2.8302,-3.4455;-1.3695,4.349,-2.8261;.0368,3.6118,-2.0271;1.9979,-2.0629,-2.271;2.5566,-1.2116,-3.7233;1.4973,-.3842,-2.5603;1.5536,-.311,3.0032; 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0.3025696 0.1378001 0.1265782 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 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= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.84D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 1.86492382e-01 1.57429813e+00 -1.38655047e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003909145 0.004053704 0.001349705 -0.006159206 0.015200513 -0.000924255 -0.005180965 -0.011932911 0.006848310 0.003121814 -0.002469803 -0.014977567 -0.007727043 0.011123433 -0.002926540 -0.010412288 0.000885400 0.012600582 0.015807743 -0.006594060 -0.004068295 0.006883839 0.000251079 -0.010611811 0.005792119 -0.002714621 -0.004315827 -0.000272339 0.000816189 0.005941313 0.000814495 0.002496923 0.012185655 -0.009764390 -0.003946867 -0.005404133 0.010163473 0.001876982 -0.007064797 -0.002765158 -0.001976229 0.002042270 0.007211698 0.000691361 -0.004980073 -0.001708575 -0.005679729 0.003083749 -0.007496342 -0.002445678 0.006608734 0.004247812 0.000103696 -0.003176751 -0.006654658 -0.007343532 0.007634138 -0.000885214 -0.000502719 0.000634430 0.007869057 0.003042534 0.004056432 -0.000129322 0.000424353 0.002329682 0.004005070 0.002140514 0.001677559 0.006330016 0.007076498 -0.007212683 -0.010122126 -0.003924163 -0.007037630 0.001089158 -0.001442415 -0.000246280 0.000618758 0.001616778 -0.001337340 -0.000776464 0.000681837 0.000432130 0.000561846 -0.002155396 0.000817177 0.000837006 0.000554846 -0.001751540 -0.000999859 0.001135370 0.001536722 -0.000333277 -0.002514772 -0.000170745 -0.001550029 0.001293456 0.000066132 0.000796513 -0.001369984 0.002125612 0.000711019 -0.000816100 0.001778293 0.001353289 0.000163726 -0.001145366 -0.000745823 0.001952987 0.001815074 -0.000622503 0.000246799 0.001787935 0.015807743 0.005259461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1986.99464422254 -1986.99465180339 -0.000007580850 -1986.99465174232 0.000000061075 -1986.99465190106 -0.000000158738 -1986.99465190731 -0.000000006256 -1986.99465190919 -0.000000001877 -1986.99465190897 0.000000000219 -1986.99465190938 -0.000000000412 -1986.99465190930 0.000000000085 -1986.99465190942 -0.000000000127 -1986.99465190940 0.000000000029 -1986.99465191 11 1.981511866355e+03 -1.015377071002e+04 3.447028845376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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) PT65439.200S Fri Apr 1 12:59:45 2022 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.677258 -0.204047 -0.098257 -0.166239 -0.111673 -0.217578 -0.237052 -0.114487 -0.545429 -0.468922 -0.047386 -0.326085 -0.146954 -0.991163 0.258258 0.603620 -0.408025 0.203308 0.113206 0.132887 0.009104 0.192886 -0.428826 -0.156649 -0.221409 0.171912 0.465987 0.173231 0.169792 0.167821 0.159666 0.168425 0.162064 0.169885 0.165269 0.163752 0.199565 0.362286 -0.00000 -89.08962 -88.91859 -19.19917 -19.18718 -19.14216 -19.13269 -19.13226 -19.12012 -14.38374 -14.36704 -14.34280 -14.33262 -14.32819 -10.34095 -10.33979 -10.32858 -10.32086 -10.28049 -10.25317 -10.24907 -10.24424 -10.23769 -10.23211 -10.21373 -10.18297 -8.15001 -8.00425 -6.11327 -6.11200 -6.11136 -5.96707 -5.96313 -5.96055 -1.14379 -1.14098 -1.12253 -1.09071 -1.05455 -1.04764 -1.02909 -0.97988 -0.94420 -0.92885 -0.92663 -0.90091 -0.80109 -0.79662 -0.77570 -0.74721 -0.74313 -0.72054 -0.69745 -0.66100 -0.64495 -0.62943 -0.60505 -0.60257 -0.58797 -0.57387 -0.57183 -0.54767 -0.52617 -0.52017 -0.51589 -0.51257 -0.50630 -0.49531 -0.48662 -0.47489 -0.46850 -0.46100 -0.45940 -0.45653 -0.44870 -0.44366 -0.43438 -0.42975 -0.42793 -0.41290 -0.40939 -0.40360 -0.40167 -0.39346 -0.38461 -0.37487 -0.36538 -0.34869 -0.34602 -0.34129 -0.33736 -0.33201 -0.31926 -0.31106 -0.30648 -0.30481 -0.29925 -0.29248 -0.29047 -0.28349 -0.28081 -0.09833 -0.05981 -0.04618 -0.02033 -0.01376 -0.01149 0.00156 0.00470 0.00580 0.01505 0.01610 0.01927 0.02529 0.02833 0.03019 0.03224 0.03682 0.04061 0.04429 0.04555 0.04936 0.05379 0.05594 0.05975 0.06374 0.07297 0.07461 0.07765 0.08011 0.08199 0.08527 0.08917 0.09141 0.09245 0.09751 0.09930 0.10181 0.10526 0.10857 0.11144 0.11597 0.12003 0.12204 0.12470 0.12973 0.13099 0.13417 0.13855 0.14018 0.14224 0.14597 0.15361 0.15551 0.15893 0.16020 0.16049 0.16197 0.16501 0.16828 0.17348 0.17889 0.18095 0.18759 0.19006 0.19198 0.19528 0.19651 0.20006 0.20024 0.20565 0.20614 0.21177 0.21322 0.21565 0.21686 0.21923 0.22367 0.22809 0.22959 0.23416 0.23802 0.24348 0.24540 0.24711 0.25141 0.25481 0.25583 0.25855 0.26128 0.26396 0.26869 0.27184 0.27244 0.27743 0.28153 0.28519 0.28704 0.29130 0.29443 0.29561 0.29972 0.30562 0.30888 0.31266 0.31519 0.31755 0.32280 0.32388 0.32703 0.32939 0.33041 0.33546 0.34415 0.34855 0.35045 0.35139 0.35430 0.35680 0.36310 0.36852 0.37039 0.37568 0.37591 0.38110 0.38695 0.39035 0.39557 0.39769 0.40187 0.40390 0.40766 0.40988 0.41322 0.41899 0.42471 0.43251 0.43664 0.44018 0.44427 0.44499 0.44719 0.45776 0.46132 0.46558 0.47091 0.47871 0.48534 0.49857 0.50118 0.50874 0.51630 0.52154 0.52730 0.53389 0.53728 0.54619 0.55153 0.55791 0.56430 0.56530 0.57780 0.58168 0.59229 0.59844 0.60626 0.60935 0.61342 0.63315 0.63566 0.63924 0.64324 0.64954 0.65452 0.66317 0.67346 0.67747 0.68275 0.68949 0.69432 0.70695 0.71588 0.72265 0.72397 0.73030 0.73131 0.73697 0.74303 0.74799 0.75422 0.75621 0.76224 0.77503 0.78058 0.78328 0.79233 0.80013 0.80753 0.81553 0.82806 0.83485 0.84558 0.84611 0.85788 0.86752 0.87659 0.88706 0.89366 0.89833 0.90367 0.90611 0.92172 0.92563 0.93494 0.93731 0.94732 0.94919 0.95155 0.95940 0.96179 0.96479 0.97919 0.98887 0.98974 0.99666 1.00669 1.01659 1.01731 1.02489 1.03322 1.03773 1.04370 1.04829 1.05442 1.06016 1.06699 1.07192 1.07563 1.08414 1.08809 1.10405 1.11547 1.12062 1.14329 1.14859 1.15404 1.16521 1.17410 1.18003 1.18180 1.18573 1.20273 1.21295 1.22133 1.22491 1.23626 1.24901 1.25739 1.26073 1.27064 1.27327 1.28306 1.29187 1.30169 1.30717 1.32521 1.33004 1.33792 1.34545 1.35443 1.35826 1.36498 1.37177 1.38547 1.39093 1.39639 1.40919 1.41892 1.42550 1.43405 1.43628 1.45499 1.45970 1.47307 1.48975 1.52162 1.52579 1.53324 1.53482 1.54474 1.55184 1.55938 1.56990 1.57503 1.59438 1.59876 1.60538 1.62885 1.63445 1.63826 1.64067 1.65794 1.65896 1.66599 1.66883 1.68154 1.68381 1.68697 1.69964 1.70432 1.71556 1.71602 1.72781 1.74471 1.74828 1.76381 1.77131 1.77472 1.78377 1.79780 1.79929 1.81178 1.81356 1.82083 1.83995 1.84366 1.85076 1.86190 1.88173 1.89912 1.90800 1.91467 1.92753 1.93122 1.94531 1.96191 1.96904 1.97799 2.00840 2.02609 2.03427 2.03828 2.05496 2.05655 2.06224 2.08171 2.08676 2.09792 2.10639 2.10971 2.12130 2.13833 2.14744 2.15411 2.16685 2.17465 2.19022 2.19663 2.22294 2.25340 2.26889 2.27753 2.30367 2.34095 2.36111 2.39273 2.40161 2.41925 2.42762 2.43336 2.43964 2.45383 2.45470 2.47842 2.49593 2.50289 2.51195 2.51788 2.52060 2.53292 2.53821 2.54310 2.55038 2.56484 2.57149 2.58702 2.59235 2.60029 2.60983 2.63726 2.65928 2.66276 2.68791 2.69816 2.70401 2.71257 2.73656 2.74941 2.75861 2.76328 2.76896 2.77230 2.80031 2.81039 2.81483 2.81778 2.82421 2.83167 2.84805 2.84954 2.86329 2.86866 2.88021 2.88563 2.89683 2.90769 2.91216 2.91611 2.93056 2.94179 2.94825 2.95116 2.97232 2.98048 2.98696 3.00960 3.01486 3.02711 3.03426 3.03948 3.04990 3.06586 3.08570 3.11851 3.12979 3.14763 3.15000 3.18379 3.19586 3.20466 3.22812 3.23130 3.24604 3.30495 3.32184 3.35650 3.36117 3.36820 3.39587 3.41437 3.44575 3.46556 3.50196 3.54270 3.55145 3.55374 3.59665 3.61474 3.62547 3.65483 3.67621 3.69458 3.73536 3.75534 3.77827 3.78645 3.81090 3.82987 3.86053 3.89592 3.92881 3.94214 3.94592 3.96598 3.98718 4.00049 4.01546 4.05206 4.06730 4.10092 4.10696 4.13521 4.36653 4.40233 4.40916 4.45968 4.51636 4.67585 4.75535 4.93784 4.98498 4.99686 5.01625 5.05205 5.07678 5.09358 5.10350 5.11048 5.12834 5.18041 5.21243 5.28293 5.28869 5.32274 5.34136 5.34613 5.39156 5.64193 5.80491 5.83737 5.92122 7.97759 8.21543 17.26162 17.37534 17.43982 17.44344 17.51879 17.59620 23.56766 23.79358 23.80003 23.84756 23.85913 23.86770 23.88393 23.89721 23.92366 23.96598 24.02385 24.12513 35.51612 35.57141 35.62991 35.70188 35.70648 49.88548 49.89743 49.93504 49.95115 50.01665 50.03386 189.14748 189.32982 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.571450 -0.226049 -0.089272 -0.168523 -0.101519 -0.211894 -0.229841 -0.116616 -0.424642 -0.395169 -0.041085 -0.243130 -0.125166 -0.935698 0.460108 0.647157 -0.342652 0.122881 -0.220902 0.053960 -0.000822 0.096929 -0.409808 -0.136469 -0.209185 0.175151 0.431819 0.177699 0.170903 0.168320 0.160560 0.171075 0.164331 0.172989 0.165779 0.164279 0.205469 0.347583 -0.00000 -1.81883919e-02 1.93878289e+00 -9.89723362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0462 4.9279 -2.5156 5.5331 -146.9709 -158.5589 -160.0114 10.9512 -3.0117 0.3227 8.2095 -3.3785 -4.8310 10.9512 -3.0117 0.3227 92.8182 91.5204 22.6067 -27.0415 -13.9440 -83.0551 -22.8974 17.3642 6.1592 12.5756 -7234.4874 -2444.3503 -1797.0788 45.7621 41.7871 67.7759 32.9357 -80.6304 20.3744 -1795.9236 -1556.3637 -756.9130 -41.7493 -4.1753 28.1196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1986.9946519 2.789E-9 1.182E-5 5.5760809,-2.3909147,-3.1851662,-8.5076409,1.8562276,-0.5392993 C01 [X(C12H13N5O6S2)] 0.0925174 2.1735316 -0.0772214 -0.000012683 -0.000027466 -0.000005987 0.000003629 -0.000001545 0.000014512 0.000019164 0.000029645 -0.000017806 -0.000004574 0.000001537 0.000033822 0.000016171 -0.000019291 0.000001125 -0.000004947 0.000004970 0.000006920 0.000007000 -0.000010044 0.000001169 -0.000004423 -0.000004741 0.000021349 -0.000033049 -0.000011019 -0.000030417 0.000000344 -0.000005719 0.000000373 -0.000004697 -0.000002272 0.000008546 -0.000010567 0.000006282 -0.000003586 0.000014247 0.000011578 0.000004853 0.000006843 -0.000024628 -0.000016330 -0.000009845 -0.000006957 0.000015309 0.000001647 -0.000003875 0.000013345 -0.000009041 0.000018056 -0.000014125 0.000003821 -0.000000220 0.000023050 0.000001989 0.000039737 -0.000026653 0.000008174 -0.000000125 0.000007911 0.000011686 -0.000002695 -0.000004492 -0.000009171 -0.000007974 -0.000037075 -0.000004557 -0.000001028 -0.000002370 -0.000014104 -0.000004766 0.000007363 -0.000000032 0.000008022 0.000003219 -0.000000570 -0.000000832 -0.000000172 0.000020358 0.000012473 -0.000003280 -0.000001592 -0.000004493 0.000000969 0.000000810 -0.000000008 0.000002096 0.000001994 0.000001620 -0.000001104 0.000000414 0.000003543 0.000001546 0.000000464 -0.000000480 -0.000002171 0.000001285 0.000003301 -0.000001997 0.000001875 0.000001192 0.000001411 0.000003128 -0.000004160 0.000001058 -0.000001161 -0.000000232 -0.000002779 0.000000375 0.000000654 -0.000000160 -0.000000403 0.000001962 0.000000557 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.724,-1.788,-.1881;-3.5576,2.1126,.2975;-2.4038,-2.8531,.5262;-1.471,-1.8848,-1.6186;-1.3444,2.7521,-1.4226;-.8232,-1.0393,2.6312;-.1795,.8301,-1.2501;3.2782,-.6258,-2.177;-.1873,-1.5467,.4762;1.3239,-.6249,2.0148;3.4319,.2438,1.7179;2.2783,-.7171,-.1185;4.4192,.2479,-.4454;-2.629,-.2782,.1872;-2.3377,.9991,-.2527;-3.8124,-.3631,.9628;-4.4168,.8553,1.1026;.0166,-1.0789,1.7599;-1.1759,1.4778,-1.0211;2.3803,-.3645,1.1657;4.4316,.5145,.8629;3.314,-.3638,-.8812;5.6623,1.1522,1.432;-.2419,3.3347,-2.1478;2.098,-1.2709,-2.7135;-4.1664,-1.288,1.3926;.5408,-1.3114,-.2109;-5.3212,1.0839,1.6466;6.2845,.3764,1.8904;6.2396,1.637,.6462;5.3962,1.8643,2.2141;-.0559,2.7741,-3.0649;-.5519,4.3519,-2.3737;.6594,3.3315,-1.5329;1.9654,-2.257,-2.2656;2.2974,-1.3664,-3.7781;1.2117,-.6617,-2.5382;1.4569,-.3104,2.9671; Gaussian 16 GINC-ESTREMERA APULGAR Optimization thifensulfuron_methyl CONF31 gas EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.724,-1.788,-.1881;-3.5576,2.1126,.2975;-2.4038,-2.8531,.5262;-1.471,-1.8848,-1.6186;-1.3444,2.7521,-1.4226;-.8232,-1.0393,2.6312;-.1795,.8301,-1.2501;3.2782,-.6258,-2.177;-.1873,-1.5467,.4762;1.3239,-.6249,2.0148;3.4319,.2438,1.7179;2.2783,-.7171,-.1185;4.4192,.2479,-.4454;-2.629,-.2782,.1872;-2.3377,.9991,-.2527;-3.8124,-.3631,.9628;-4.4168,.8553,1.1026;.0166,-1.0789,1.7599;-1.1759,1.4778,-1.0211;2.3803,-.3645,1.1657;4.4316,.5145,.8629;3.314,-.3638,-.8812;5.6623,1.1522,1.432;-.2419,3.3347,-2.1478;2.098,-1.2709,-2.7135;-4.1664,-1.288,1.3926;.5408,-1.3114,-.2109;-5.3212,1.0839,1.6466;6.2845,.3764,1.8904;6.2396,1.637,.6462;5.3962,1.8643,2.2141;-.0559,2.7741,-3.0649;-.5519,4.3519,-2.3737;.6594,3.3315,-1.5329;1.9654,-2.257,-2.2656;2.2974,-1.3664,-3.7781;1.2117,-.6617,-2.5382;1.4569,-.3104,2.9671; Optimization thifensulfuron_methyl CONF31 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/thifensulfuron_methyl/gas/CONF31/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 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4515 1.4559 1.6914 1.7998 1.7409 1.7225 1.3466 1.4425 1.2108 1.2102 1.3225 1.448 1.3814 1.0283 1.4071 1.3801 1.0117 1.3345 1.343 1.3357 1.3339 1.3353 1.3363 1.382 1.4175 1.4729 1.3672 1.0795 1.0799 1.4984 1.0951 1.089 1.0907 1.0908 1.0872 1.0911 1.0912 1.0873 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.0724 109.6909 106.1057 103.7402 110.3666 104.7878 91.745 115.8769 118.2525 123.1877 114.4211 116.0354 131.3391 113.1454 114.8194 114.5204 114.8709 114.7524 127.0829 118.9264 113.9198 110.0503 120.6479 129.2502 111.8194 122.8772 125.2981 112.4646 119.9167 127.6158 125.2685 120.2271 114.5043 123.5733 111.3722 125.0414 115.7603 118.8994 125.3373 125.2119 117.0885 117.6957 119.1275 115.6382 125.2342 108.915 110.5378 110.4772 108.4322 107.5201 110.8654 110.2077 105.3306 110.2978 110.7797 109.3576 110.8167 110.4566 104.6222 110.7498 110.1665 109.9008 110.8444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -65.7084 143.4818 163.6118 12.8019 47.8201 -102.9897 178.8614 -4.4013 -48.2779 128.4595 62.8246 -120.438 0.264 -177.3567 -0.1395 179.2911 -0.7249 178.0184 61.1303 -179.3383 -59.7156 0.9244 -179.1351 -62.1727 179.2993 59.8211 15.342 -164.6063 165.7232 -14.2251 -168.1665 11.7846 1.5946 -178.4542 170.5756 -8.821 0.9499 -178.4468 -178.4519 0.9005 1.4424 -177.821 176.5556 -2.7783 -177.4368 2.6288 -1.5697 177.6897 179.4387 -0.625 176.5472 -6.0962 -0.329 177.0275 -176.9214 3.8771 0.2316 -178.9699 -11.7279 166.9933 171.1587 -10.1201 -0.0216 -179.3986 179.1567 -0.2202 80.8543 -160.114 -37.0276 -98.466 20.5656 143.6521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00236 0.00279 0.00297 0.00496 0.00644 0.00771 0.00819 0.01019 0.01124 0.01242 0.01566 0.01605 0.01814 0.01926 0.02088 0.02225 0.02443 0.02762 0.03525 0.04172 0.04761 0.04820 0.05434 0.05644 0.05659 0.06692 0.07167 0.08280 0.08383 0.08407 0.08587 0.09222 0.09697 0.10717 0.11340 0.11595 0.12064 0.12481 0.12688 0.12713 0.13066 0.13994 0.14156 0.14789 0.15212 0.16402 0.17110 0.17392 0.18099 0.18610 0.18643 0.18694 0.18984 0.19248 0.20272 0.21213 0.21715 0.22250 0.22550 0.23533 0.23597 0.24278 0.24321 0.24678 0.25642 0.25908 0.26759 0.28218 0.28944 0.30515 0.32195 0.33069 0.33306 0.33728 0.33785 0.33894 0.34295 0.34517 0.34668 0.34812 0.35469 0.35670 0.36125 0.36740 0.37053 0.37497 0.37651 0.37902 0.38368 0.40636 0.41988 0.43615 0.43739 0.46290 0.46504 0.48689 0.50590 0.53092 0.54871 0.57273 0.59921 0.61589 0.63708 0.67744 0.84348 0.84568 0.96419 Angle between quadratic step and forces= 87.80 degrees. 1 2 3 0.00450743 0.00003898 0.00000000 0.00003788 0.00000004 0.00000004 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 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 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 2.74300 2.75120 3.19635 3.40122 3.28977 3.25507 2.54477 2.72589 2.28802 2.28703 2.49909 2.73630 2.61047 1.94329 2.65904 2.60809 1.91176 2.52179 2.53797 2.52409 2.52064 2.52328 2.52519 2.61160 2.67867 2.78330 2.58370 2.04005 2.04067 2.83150 2.06938 2.05790 2.06103 2.06128 2.05449 2.06181 2.06209 2.05472 2.05907 2.11311 1.91447 1.85189 1.81061 1.92626 1.82889 1.60125 2.02243 2.06390 2.15003 1.99703 2.02520 2.29230 1.97476 2.00398 1.99876 2.00488 2.00281 2.21801 2.07566 1.98827 1.92074 2.10570 2.25584 1.95162 2.14461 2.18686 1.96288 2.09294 2.22732 2.18635 2.09836 1.99848 2.15676 1.94381 2.18238 2.02040 2.07519 2.18755 2.18536 2.04358 2.05418 2.07917 2.01827 2.18575 1.90093 1.92925 1.92819 1.89250 1.87658 1.93497 1.92349 1.83837 1.92506 1.93347 1.90865 1.93412 1.92783 1.82600 1.93295 1.92277 1.91813 1.93460 -1.14683 2.50423 2.85556 0.22344 0.83462 -1.79751 3.12172 -0.07682 -0.84261 2.24204 1.09650 -2.10204 0.00461 -3.09546 -0.00243 3.12922 -0.01265 3.10701 1.06692 -3.13004 -1.04223 0.01613 -3.12650 -1.08512 3.12936 1.04408 0.26777 -2.87292 2.89242 -0.24828 -2.93506 0.20568 0.02783 -3.11461 2.97711 -0.15396 0.01658 -3.11448 -3.11457 0.01572 0.02518 -3.10356 3.08148 -0.04849 -3.09686 0.04588 -0.02740 3.10127 3.13180 -0.01091 3.08133 -0.10640 -0.00574 3.08971 -3.08786 0.06767 0.00404 -3.12361 -0.20469 2.91458 2.98728 -0.17663 -0.00038 -3.13110 3.12687 -0.00384 1.41117 -2.79452 -0.64625 -1.71856 0.35894 2.50720 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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5.586233 1.087309 8.277792 3.976602 9.668225 7.146061 6.643467 7.479720 4.815711 6.541454 5.458364 1.786354 0.000000 3.925516 6.203557 5.221602 3.088497 4.408207 5.568247 2.412552 2.098066 3.438998 4.554528 4.885031 2.644865 3.936343 4.725013 4.536537 6.130904 6.872939 4.480573 3.546809 3.895224 4.828934 2.693248 6.233794 4.270413 1.089613 6.690798 2.507678 7.952298 6.813456 6.379953 6.817217 3.699928 5.317351 4.154633 1.785344 1.792383 0.000000 4.717723 6.175965 5.227707 5.663932 6.041187 2.417229 4.665115 5.466078 3.230562 1.011661 2.401637 3.218871 4.553175 4.942022 5.145941 5.637941 6.271824 2.030387 5.102493 2.024947 3.735836 4.273304 4.709594 6.506482 5.796770 5.920832 3.455606 7.044940 4.993645 5.661511 4.562176 6.941730 7.368593 5.843728 5.606156 6.878878 5.521918 0.000000 C12H13N5O6S2 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6905,-1.5238,1.0799;3.6646,1.6047,-1.1845;2.3426,-2.8177,.9919;1.4151,-.9074,2.3698;1.4519,3.0518,-.0548;.8543,-2.218,-1.773;.2236,1.3163,.6936;-3.2947,.5766,2.1111;.1722,-1.5992,.3383;-1.2852,-1.5055,-1.4968;-3.3656,-.5522,-1.7192;-2.2709,-.5269,.385;-4.3813,.5258,.1412;2.6523,-.4085,.0453;2.3995,.9282,-.1984;3.8425,-.8875,-.5575;4.4905,.0947,-1.2536;.002,-1.8093,-1.0164;1.2448,1.7473,.2077;-2.3433,-.8404,-.9113;-4.3668,.1234,-1.1319;-3.3039,.1769,.8506;-5.5669,.4333,-1.9738;.3606,3.9393,.2647;-2.1449,.2457,2.9267;4.1699,-1.9129,-.4743;-.5564,-1.0426,.8038;5.4096,.0087,-1.814;-6.2094,-.4524,-2.0158;-6.1376,1.2524,-1.5388;-5.2657,.6692,-2.9952;.143,3.8995,1.3329;.7026,4.9305,-.0226;-.5319,3.6591,-.2969;-2.0405,-.8367,3.0175;-2.3618,.6842,3.8978;-1.2358,.6717,2.5033;-1.3944,-1.6902,-2.4855; 0.3025696 0.1378001 0.1265782 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= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.84D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99465190927 -1986.99465190949 -0.000000000216 -1986.99465191 2 1.981511866267e+03 -1.015377070960e+04 3.447028845041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11773 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= 770000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.40% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.43D-14 1.00D-09 XBig12= 2.78D+02 7.11D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.43D-14 1.00D-09 XBig12= 8.04D+01 1.84D+00. 114 vectors produced by pass 2 Test12= 5.43D-14 1.00D-09 XBig12= 1.18D+00 1.16D-01. 114 vectors produced by pass 3 Test12= 5.43D-14 1.00D-09 XBig12= 5.97D-03 7.09D-03. 114 vectors produced by pass 4 Test12= 5.43D-14 1.00D-09 XBig12= 2.25D-05 3.10D-04. 107 vectors produced by pass 5 Test12= 5.43D-14 1.00D-09 XBig12= 4.50D-08 1.18D-05. 62 vectors produced by pass 6 Test12= 5.43D-14 1.00D-09 XBig12= 7.91D-11 1.08D-06. 5 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 1.31D-13 6.40D-08. 2 vectors produced by pass 8 Test12= 5.43D-14 1.00D-09 XBig12= 2.15D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 746 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.998 -26.357 213.414 -12.538 2.920 212.312 397.647 -49.567 350.071 -45.079 8.498 351.558 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41930.100S Fri Apr 1 14:27:16 2022 -89.08962 -88.91859 -19.19917 -19.18718 -19.14216 -19.13269 -19.13226 -19.12012 -14.38374 -14.36704 -14.34280 -14.33262 -14.32819 -10.34095 -10.33979 -10.32858 -10.32086 -10.28049 -10.25317 -10.24907 -10.24424 -10.23769 -10.23211 -10.21373 -10.18297 -8.15001 -8.00425 -6.11327 -6.11200 -6.11136 -5.96707 -5.96313 -5.96055 -1.14379 -1.14098 -1.12253 -1.09071 -1.05455 -1.04764 -1.02909 -0.97988 -0.94420 -0.92885 -0.92663 -0.90091 -0.80109 -0.79662 -0.77570 -0.74721 -0.74313 -0.72054 -0.69745 -0.66100 -0.64495 -0.62943 -0.60505 -0.60257 -0.58797 -0.57387 -0.57183 -0.54767 -0.52617 -0.52017 -0.51589 -0.51257 -0.50630 -0.49531 -0.48662 -0.47489 -0.46850 -0.46100 -0.45940 -0.45653 -0.44870 -0.44366 -0.43438 -0.42975 -0.42793 -0.41290 -0.40939 -0.40360 -0.40167 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2.17465 2.19022 2.19663 2.22294 2.25340 2.26889 2.27753 2.30367 2.34095 2.36111 2.39273 2.40161 2.41925 2.42762 2.43336 2.43964 2.45383 2.45470 2.47842 2.49593 2.50289 2.51195 2.51788 2.52060 2.53292 2.53821 2.54310 2.55038 2.56484 2.57149 2.58702 2.59235 2.60029 2.60983 2.63726 2.65928 2.66276 2.68791 2.69816 2.70401 2.71257 2.73656 2.74941 2.75861 2.76328 2.76896 2.77230 2.80031 2.81039 2.81483 2.81778 2.82421 2.83167 2.84805 2.84954 2.86329 2.86866 2.88021 2.88563 2.89683 2.90769 2.91216 2.91611 2.93056 2.94179 2.94825 2.95116 2.97232 2.98048 2.98696 3.00960 3.01486 3.02711 3.03426 3.03948 3.04990 3.06586 3.08570 3.11851 3.12979 3.14763 3.15000 3.18379 3.19586 3.20466 3.22812 3.23130 3.24604 3.30495 3.32184 3.35650 3.36117 3.36820 3.39587 3.41437 3.44575 3.46556 3.50196 3.54270 3.55145 3.55374 3.59665 3.61474 3.62547 3.65483 3.67621 3.69458 3.73536 3.75534 3.77827 3.78645 3.81090 3.82987 3.86053 3.89592 3.92881 3.94214 3.94592 3.96598 3.98718 4.00049 4.01546 4.05206 4.06730 4.10092 4.10696 4.13521 4.36653 4.40233 4.40916 4.45968 4.51636 4.67585 4.75535 4.93784 4.98498 4.99686 5.01625 5.05205 5.07678 5.09358 5.10350 5.11048 5.12834 5.18041 5.21243 5.28293 5.28869 5.32274 5.34136 5.34613 5.39156 5.64193 5.80491 5.83737 5.92122 7.97759 8.21543 17.26162 17.37534 17.43982 17.44344 17.51879 17.59620 23.56766 23.79358 23.80003 23.84756 23.85913 23.86770 23.88393 23.89721 23.92366 23.96598 24.02385 24.12513 35.51613 35.57141 35.62991 35.70188 35.70648 49.88548 49.89743 49.93504 49.95115 50.01665 50.03386 189.14748 189.32982 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.571450 -0.226049 -0.089272 -0.168523 -0.101519 -0.211894 -0.229841 -0.116616 -0.424642 -0.395169 -0.041085 -0.243130 -0.125166 -0.935698 0.460108 0.647157 -0.342652 0.122881 -0.220902 0.053960 -0.000822 0.096929 -0.409808 -0.136469 -0.209185 0.175151 0.431819 0.177699 0.170903 0.168320 0.160560 0.171075 0.164331 0.172989 0.165779 0.164279 0.205469 0.347583 -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 S S O O O O O O N N N N N C C C C C C C C C C C C 0.571450 -0.226049 -0.089272 -0.168523 -0.101519 -0.211894 -0.229841 -0.116616 0.007177 -0.047586 -0.041085 -0.243130 -0.125166 -0.935698 0.460108 0.822308 -0.164953 0.122881 -0.220902 0.053960 -0.000822 0.096929 0.089976 0.371925 0.326342 0.00000 -1.81884393e-02 1.93878292e+00 -9.89723271e-01 2.85997956e+02 -2.63566167e+01 2.13413672e+02 -1.25380783e+01 2.92016193e+00 2.12312141e+02 -3.1291 -2.1993 -0.0024 -0.0014 0.0010 2.6133 13.1694 21.0199 27.7122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1678 21.0184 27.7120 42.1404 46.3364 67.8159 78.5385 95.3847 104.1398 115.1024 121.8010 136.4451 157.6950 163.2840 178.0775 188.8662 200.0566 215.7798 220.4956 226.8047 252.6579 259.4268 264.4697 290.9017 325.0268 332.9041 349.6979 368.3764 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Gaussian 16 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 thifensulfuron_methyl CONF31 gas Redundant internal coordinates found in file. 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0.3025696 0.1378001 0.1265782 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= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.84D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99465190912 -1986.99465190934 -0.000000000228 -1986.99465191 2 1.981511866303e+03 -1.015377070998e+04 3.447028845386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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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5.34136 5.34613 5.39156 5.64193 5.80491 5.83737 5.92122 7.97759 8.21543 17.26162 17.37534 17.43982 17.44344 17.51879 17.59620 23.56766 23.79358 23.80003 23.84756 23.85913 23.86770 23.88393 23.89721 23.92366 23.96598 24.02385 24.12513 35.51613 35.57141 35.62991 35.70188 35.70648 49.88548 49.89743 49.93504 49.95115 50.01665 50.03386 189.14748 189.32982 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.571450 -0.226049 -0.089272 -0.168523 -0.101519 -0.211894 -0.229841 -0.116616 -0.424642 -0.395169 -0.041085 -0.243130 -0.125166 -0.935698 0.460108 0.647157 -0.342652 0.122881 -0.220902 0.053960 -0.000822 0.096929 -0.409808 -0.136469 -0.209185 0.175151 0.431819 0.177699 0.170903 0.168320 0.160560 0.171075 0.164331 0.172989 0.165779 0.164279 0.205469 0.347583 0.00000 -0.0462 4.9279 -2.5156 5.5331 -146.9709 -158.5589 -160.0114 10.9512 -3.0117 0.3227 8.2095 -3.3785 -4.8310 10.9512 -3.0117 0.3227 92.8182 91.5204 22.6067 -27.0415 -13.9440 -83.0551 -22.8973 17.3642 6.1592 12.5756 -7234.4875 -2444.3503 -1797.0788 45.7621 41.7871 67.7760 32.9357 -80.6304 20.3744 -1795.9236 -1556.3637 -756.9130 -41.7493 -4.1753 28.1196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-04-01T00:00:00.000 0 Wavefunction thifensulfuron_methyl CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1986.9946519 RMSD=7.166e-10 Dipole=0.0925174,2.1735316,-0.0772215 Quadrupole=5.5760807,-2.3909147,-3.185166,-8.5076408,1.8562279,-0.5392994 PG=C01 [X(C12H13N5O6S2)] 0 -1.7239621606 -1.7880256795 -0.1881091599 0 -3.5575937066 2.1125510761 0.2975260131 0 -2.4038152949 -2.8531394387 0.5262331185 0 -1.4710103502 -1.884835471 -1.6185653492 0 -1.3444090766 2.7520966876 -1.4226423513 0 -0.8231567659 -1.039289879 2.6311633031 0 -0.1795375872 0.8301364802 -1.2500758033 0 3.2781595906 -0.6258490371 -2.1769863645 0 -0.1872691405 -1.5466744864 0.4761825113 0 1.3238564568 -0.6248838168 2.0148246776 0 3.4318643274 0.2438228111 1.7179442089 0 2.2782828973 -0.7171155335 -0.11852453 0 4.4191571022 0.2479060303 -0.4453746269 0 -2.6289824307 -0.2782129177 0.1871936997 0 -2.337679852 0.9991232131 -0.2526713301 0 -3.8124377609 -0.3630680847 0.9627629888 0 -4.416802062 0.8553374652 1.1026400597 0 0.0166389059 -1.0788966933 1.7598778091 0 -1.1759332603 1.4778046487 -1.0211284139 0 2.3802767597 -0.3644904823 1.1657331354 0 4.4316013077 0.5144778614 0.862946391 0 3.3139686181 -0.3638241846 -0.8812379409 0 5.6622681121 1.1521904579 1.4320494783 0 -0.2419069271 3.3346655627 -2.1477909869 0 2.0979871582 -1.2708566254 -2.7134859491 0 -4.1663612512 -1.2879589035 1.3925692913 0 0.5407772479 -1.3114209369 -0.2109127831 0 -5.3212348516 1.0838927786 1.6465988923 0 6.2845210363 0.3763782202 1.8904082304 0 6.2396101782 1.6369814774 0.6462014281 0 5.396161213 1.8642626182 2.2141374311 0 -0.0559476544 2.7741437948 -3.0648743443 0 -0.5519225074 4.3519457453 -2.3736524506 0 0.6593997756 3.3314642241 -1.5329299787 0 1.9654289243 -2.2570346153 -2.2655746663 0 2.2973940429 -1.3664122595 -3.7780736232 0 1.2117281154 -0.6617046622 -2.5381736067 0 1.4569306153 -0.3103563229 2.967097031 Gaussian 16 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.724,-1.788,-.1881;-3.5576,2.1126,.2975;-2.4038,-2.8531,.5262;-1.471,-1.8848,-1.6186;-1.3444,2.7521,-1.4226;-.8232,-1.0393,2.6312;-.1795,.8301,-1.2501;3.2782,-.6258,-2.177;-.1873,-1.5467,.4762;1.3239,-.6249,2.0148;3.4319,.2438,1.7179;2.2783,-.7171,-.1185;4.4192,.2479,-.4454;-2.629,-.2782,.1872;-2.3377,.9991,-.2527;-3.8124,-.3631,.9628;-4.4168,.8553,1.1026;.0166,-1.0789,1.7599;-1.1759,1.4778,-1.0211;2.3803,-.3645,1.1657;4.4316,.5145,.8629;3.314,-.3638,-.8812;5.6623,1.1522,1.432;-.2419,3.3347,-2.1478;2.098,-1.2709,-2.7135;-4.1664,-1.288,1.3926;.5408,-1.3114,-.2109;-5.3212,1.0839,1.6466;6.2845,.3764,1.8904;6.2396,1.637,.6462;5.3962,1.8643,2.2141;-.0559,2.7741,-3.0649;-.5519,4.3519,-2.3737;.6594,3.3315,-1.5329;1.9654,-2.257,-2.2656;2.2974,-1.3664,-3.7781;1.2117,-.6617,-2.5382;1.4569,-.3104,2.9671; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 thifensulfuron_methyl CONF31 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 669 A 644 A 644 1032 669 100 100 2738.2816312327 38 38 38 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 -0.0462848531 0.000000 4.337343 0.000000 1.451535 5.103096 0.000000 1.455871 4.899422 2.531383 0.000000 4.720259 2.875097 6.028195 4.642796 0.000000 3.052925 4.780911 3.196758 4.381193 5.574913 0.000000 3.219906 3.930766 4.655019 3.028986 2.254027 4.355803 0.000000 5.507042 7.768499 6.674808 4.944845 5.774746 6.333248 3.864547 0.000000 1.691437 4.978046 2.573409 2.479982 4.839829 2.303418 2.937560 4.460540 0.000000 3.936371 5.854163 4.590922 4.753975 5.508159 2.271843 3.877738 4.624995 2.345340 0.000000 5.860375 7.373076 6.713159 6.300926 6.242396 4.537130 4.711171 3.993800 4.224450 2.299236 0.000000 4.143628 6.499044 5.186555 4.203676 5.182669 4.157344 3.116934 2.290272 2.668481 2.338935 2.372081 0.000000 6.476814 8.225409 7.557345 6.373306 6.359616 6.213197 4.704735 2.250289 5.028812 4.049102 2.377964 2.370958 0.000000 1.799847 2.567147 2.606894 2.680093 3.663943 3.132608 3.048600 6.372168 2.766672 4.368678 6.272925 4.936330 7.096000 0.000000 2.854648 1.740870 3.930775 3.306660 2.329879 3.842579 2.383474 6.154769 3.411243 4.602802 6.143407 4.926518 6.801199 1.382001 0.000000 2.777902 2.576078 2.893999 3.802803 4.635254 3.489504 4.417958 7.759101 3.844416 5.249467 7.308798 6.196080 8.373488 1.417489 2.346861 0.000000 3.988081 1.722508 4.258775 4.857077 4.406171 4.340539 4.846681 8.494839 4.904188 5.998191 7.896462 6.984842 8.991079 2.306356 2.486019 1.367236 0.000000 2.706882 5.009885 3.244752 3.778428 5.163080 1.210770 3.569694 5.132414 1.381401 1.407105 3.662664 2.962147 5.099579 3.180211 3.729791 3.976133 4.881457 0.000000 3.414660 2.795364 4.760157 3.428024 1.346632 4.449657 1.210246 5.059675 3.516656 4.459513 5.500639 4.190940 5.757532 2.579727 1.472860 3.778332 3.924422 3.961432 0.000000 4.550178 6.492136 5.430458 4.989607 5.503280 3.586757 3.716977 3.471063 2.909524 1.380139 1.334473 1.335689 2.669781 5.104670 5.111793 6.196040 6.905957 2.539718 4.563227 0.000000 6.655614 8.167054 7.627394 6.837794 6.602511 5.757887 5.082037 3.445572 5.072662 3.504718 1.343037 2.667750 1.335260 7.137005 6.877692 8.291214 8.858210 4.778621 5.993512 2.252154 0.000000 5.281053 7.398668 6.393021 5.074756 5.630503 5.468914 3.710279 1.322461 3.937054 3.523617 2.671869 1.333863 1.336276 6.038836 5.847551 7.361115 8.073843 4.284764 4.854934 2.249860 2.250044 0.000000 8.113334 9.338913 9.051236 8.331473 7.733207 6.949906 6.436164 4.676595 6.512652 4.724345 2.425195 4.165326 2.426474 8.505325 8.176850 9.606575 10.088820 6.079338 7.272215 3.625288 1.498365 3.628238 0.000000 5.681444 4.297315 7.079067 5.388318 1.442476 6.504440 2.661287 5.298811 5.542175 5.954579 6.163912 5.185191 5.843956 4.919672 3.665856 6.008117 5.843126 5.900530 2.364256 5.615963 6.233753 5.284622 7.241391 0.000000 4.610020 7.245636 5.767636 3.783327 5.449819 6.095242 3.426786 1.447989 3.933504 4.834613 4.869400 2.659504 3.583127 5.634139 5.557298 7.019402 7.843851 4.937595 4.597583 3.993686 4.628611 2.378750 5.980027 5.196725 0.000000 2.951936 3.623974 2.511354 4.085108 5.675463 3.573929 5.231125 8.282573 4.091439 5.565012 7.757916 6.643998 8.913363 2.199102 3.358815 1.079545 2.177269 4.204297 4.734770 6.615340 8.800809 7.872710 10.127085 7.021691 7.490130 0.000000 2.314458 5.364582 3.404542 2.521424 4.640516 3.164138 2.486962 3.439290 1.028346 2.457326 3.807579 1.838657 4.186682 3.357586 3.691324 4.607317 5.567572 2.052512 3.373918 2.485073 4.430078 3.006304 5.915942 5.094135 2.947782 4.972812 0.000000 4.955244 2.447155 5.026607 5.856524 5.293231 5.070501 5.906959 9.565177 5.886201 6.871153 8.793609 8.006995 9.997523 3.351629 3.537798 2.199499 1.079874 5.760502 4.945246 7.851263 9.800824 9.113319 10.985811 6.727774 8.921885 2.650273 6.599323 0.000000 8.552233 10.120217 9.368989 8.807625 8.649909 7.285048 7.200874 5.156197 6.897988 5.062233 2.860938 4.613186 2.991984 9.098350 8.906343 10.166410 10.740963 6.435931 8.083846 4.039451 2.123219 4.129661 1.095069 8.225131 6.437103 10.594282 6.344668 11.629858 0.000000 8.708917 9.814935 9.740861 8.774168 7.939833 7.809301 6.741834 4.675573 7.174214 5.581559 3.312546 4.671048 2.536753 9.084635 8.647817 10.253979 10.694785 6.880526 7.602342 4.378385 2.139133 3.859491 1.088992 7.259379 6.074213 10.834970 6.473362 11.617222 1.771775 0.000000 8.355008 9.159955 9.270520 8.712255 7.710363 6.876369 6.645194 5.474354 6.769762 4.776949 2.594320 4.671829 3.261924 8.549949 8.163695 9.556424 9.927115 6.148805 7.335443 3.893848 2.139629 4.345256 1.090652 7.278483 6.707339 10.102144 6.288131 10.760746 1.762891 1.794850 0.000000 5.645480 4.899486 7.076359 5.079400 2.087473 6.897516 2.662317 4.844024 5.588005 6.265827 6.437601 5.130156 5.768034 5.149110 4.033049 6.338389 6.329853 6.174903 2.666788 5.803814 6.377457 5.096219 7.453258 1.090783 4.596187 7.298286 5.019265 7.264859 8.396764 7.395895 7.643385 0.000000 6.621897 4.602623 7.984491 6.349198 2.022862 7.361194 3.715405 6.283840 6.561117 6.895369 7.034799 6.228246 6.728524 5.684231 4.350737 6.632796 6.264836 6.848605 3.237190 6.585576 7.073701 6.277810 7.958515 1.087190 6.225224 7.684863 6.159964 7.041941 8.984671 7.912993 7.913032 1.792551 0.000000 5.805009 4.755981 7.202275 5.635225 2.088799 6.216200 2.653387 4.788845 5.343184 5.355442 5.271458 4.583920 4.982658 5.177070 4.007663 6.314696 6.232596 5.541390 2.658278 4.889200 5.282532 4.596368 6.210397 1.091063 4.964333 7.292845 4.828890 7.136454 7.217601 6.225643 6.215312 1.780220 1.793181 0.000000 4.259981 7.494434 5.219179 3.516571 6.062752 5.765167 3.893937 2.095680 3.557521 4.625727 4.926778 2.660649 3.950777 5.571393 5.759435 6.884259 7.859046 4.624939 5.036450 3.940520 4.852930 2.705401 6.241944 6.012763 1.091212 7.205552 2.673098 8.919774 6.546878 6.473826 6.987334 5.480657 7.073002 5.785655 0.000000 5.407116 7.936912 6.545134 4.374141 5.981045 7.136047 4.165428 2.018369 4.929984 5.920753 5.838330 3.716753 4.267878 6.416908 6.285549 7.798223 8.592902 5.996117 5.268237 5.044992 5.443497 3.229592 6.694111 5.586233 1.087309 8.277792 3.976602 9.668225 7.146061 6.643467 7.479720 4.815711 6.541454 5.458364 1.786354 0.000000 3.925516 6.203557 5.221602 3.088497 4.408207 5.568247 2.412552 2.098066 3.438998 4.554528 4.885031 2.644865 3.936343 4.725013 4.536537 6.130904 6.872939 4.480573 3.546809 3.895224 4.828934 2.693248 6.233794 4.270413 1.089613 6.690798 2.507678 7.952298 6.813456 6.379953 6.817217 3.699928 5.317351 4.154633 1.785344 1.792383 0.000000 4.717723 6.175965 5.227707 5.663932 6.041187 2.417229 4.665115 5.466078 3.230562 1.011661 2.401637 3.218871 4.553175 4.942022 5.145941 5.637941 6.271824 2.030387 5.102493 2.024947 3.735836 4.273304 4.709594 6.506482 5.796770 5.920832 3.455606 7.044940 4.993645 5.661511 4.562176 6.941730 7.368593 5.843728 5.606156 6.878878 5.521918 0.000000 C12H13N5O6S2 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6905,-1.5238,1.0799;3.6646,1.6047,-1.1845;2.3426,-2.8177,.9919;1.4151,-.9074,2.3698;1.4519,3.0518,-.0548;.8543,-2.218,-1.773;.2236,1.3163,.6936;-3.2947,.5766,2.1111;.1722,-1.5992,.3383;-1.2852,-1.5055,-1.4968;-3.3656,-.5522,-1.7192;-2.2709,-.5269,.385;-4.3813,.5258,.1412;2.6523,-.4085,.0453;2.3995,.9282,-.1984;3.8425,-.8875,-.5575;4.4905,.0947,-1.2536;.002,-1.8093,-1.0164;1.2448,1.7473,.2077;-2.3433,-.8404,-.9113;-4.3668,.1234,-1.1319;-3.3039,.1769,.8506;-5.5669,.4333,-1.9738;.3606,3.9393,.2647;-2.1449,.2457,2.9267;4.1699,-1.9129,-.4743;-.5564,-1.0426,.8038;5.4096,.0087,-1.814;-6.2094,-.4524,-2.0158;-6.1376,1.2524,-1.5388;-5.2657,.6692,-2.9952;.143,3.8995,1.3329;.7026,4.9305,-.0226;-.5319,3.6591,-.2969;-2.0405,-.8367,3.0175;-2.3618,.6842,3.8978;-1.2358,.6717,2.5033;-1.3944,-1.6902,-2.4855; 0.3025696 0.1378001 0.1265782 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= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.84D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99465190913 -1986.99465190953 -0.000000000397 -1986.99465191 2 1.981511866303e+03 -1.015377070998e+04 3.447028845386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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 4.4989 275.59 0.0382 0.000 93 101 -0.14969 95 101 0.12220 99 101 0.66852 -1986.82931976 2 Singlet-A 4.5428 272.92 0.0694 0.000 92 101 0.12552 93 101 -0.28333 95 101 0.26360 97 101 -0.20382 98 101 -0.10481 100 101 0.49566 3 Singlet-A 4.6124 268.80 0.0806 0.000 92 101 -0.10325 93 101 0.30080 95 101 -0.37564 99 101 0.19571 100 101 0.43090 4 Singlet-A 4.7138 263.02 0.0040 0.000 93 101 0.13201 94 101 -0.18240 97 101 -0.32218 98 101 0.56920 5 Singlet-A 4.7662 260.13 0.0724 0.000 92 101 0.17658 93 101 -0.10679 96 101 -0.18770 97 101 0.52754 98 101 0.31169 100 101 0.16421 6 Singlet-A 4.8915 253.47 0.0150 0.000 94 101 0.26340 95 101 -0.12700 96 101 0.59817 97 101 0.10025 98 101 0.16284 7 Singlet-A 4.9708 249.42 0.0044 0.000 94 101 0.12613 94 102 0.12068 97 102 -0.12214 98 102 0.62286 98 103 -0.17655 8 Singlet-A 5.0177 247.09 0.0118 0.000 93 101 -0.20021 94 101 0.42994 95 101 -0.29632 96 101 -0.29027 97 101 -0.18073 98 101 0.14406 98 102 -0.13784 9 Singlet-A 5.1036 242.93 0.0035 0.000 92 101 -0.20647 93 101 0.30102 94 101 0.41708 95 101 0.39116 10 Singlet-A 5.2460 236.34 0.0030 0.000 91 101 0.15253 92 101 0.58626 93 101 0.30714 PT21167.300S Fri Apr 1 15:12:26 2022 -89.08962 -88.91859 -19.19917 -19.18718 -19.14216 -19.13269 -19.13226 -19.12012 -14.38374 -14.36704 -14.34280 -14.33262 -14.32819 -10.34095 -10.33979 -10.32858 -10.32086 -10.28049 -10.25317 -10.24907 -10.24424 -10.23769 -10.23211 -10.21373 -10.18297 -8.15001 -8.00425 -6.11327 -6.11200 -6.11136 -5.96707 -5.96313 -5.96055 -1.14379 -1.14098 -1.12253 -1.09071 -1.05455 -1.04764 -1.02909 -0.97988 -0.94420 -0.92885 -0.92663 -0.90091 -0.80109 -0.79662 -0.77570 -0.74721 -0.74313 -0.72054 -0.69745 -0.66100 -0.64495 -0.62943 -0.60505 -0.60257 -0.58797 -0.57387 -0.57183 -0.54767 -0.52617 -0.52017 -0.51589 -0.51257 -0.50630 -0.49531 -0.48662 -0.47489 -0.46850 -0.46100 -0.45940 -0.45653 -0.44870 -0.44366 -0.43438 -0.42975 -0.42793 -0.41290 -0.40939 -0.40360 -0.40167 -0.39346 -0.38461 -0.37487 -0.36538 -0.34869 -0.34602 -0.34129 -0.33736 -0.33201 -0.31926 -0.31106 -0.30648 -0.30481 -0.29925 -0.29248 -0.29047 -0.28349 -0.28081 -0.09833 -0.05981 -0.04618 -0.02033 -0.01376 -0.01149 0.00156 0.00470 0.00580 0.01505 0.01610 0.01927 0.02529 0.02833 0.03019 0.03224 0.03682 0.04061 0.04429 0.04555 0.04936 0.05379 0.05594 0.05975 0.06374 0.07297 0.07461 0.07765 0.08011 0.08199 0.08527 0.08917 0.09141 0.09245 0.09751 0.09930 0.10181 0.10526 0.10857 0.11144 0.11597 0.12003 0.12204 0.12470 0.12973 0.13099 0.13417 0.13855 0.14018 0.14224 0.14597 0.15361 0.15551 0.15893 0.16020 0.16049 0.16197 0.16501 0.16828 0.17348 0.17889 0.18095 0.18759 0.19006 0.19198 0.19528 0.19651 0.20006 0.20024 0.20565 0.20614 0.21177 0.21322 0.21565 0.21686 0.21923 0.22367 0.22809 0.22959 0.23416 0.23802 0.24348 0.24540 0.24711 0.25141 0.25481 0.25583 0.25855 0.26128 0.26396 0.26869 0.27184 0.27244 0.27743 0.28153 0.28519 0.28704 0.29130 0.29443 0.29561 0.29972 0.30562 0.30888 0.31266 0.31519 0.31755 0.32280 0.32388 0.32703 0.32939 0.33041 0.33546 0.34415 0.34855 0.35045 0.35139 0.35430 0.35680 0.36310 0.36852 0.37039 0.37568 0.37591 0.38110 0.38695 0.39035 0.39557 0.39769 0.40187 0.40390 0.40766 0.40988 0.41322 0.41899 0.42471 0.43251 0.43664 0.44018 0.44427 0.44499 0.44719 0.45776 0.46132 0.46558 0.47091 0.47871 0.48534 0.49857 0.50118 0.50874 0.51630 0.52154 0.52730 0.53389 0.53728 0.54619 0.55153 0.55791 0.56430 0.56530 0.57780 0.58168 0.59229 0.59844 0.60626 0.60935 0.61342 0.63315 0.63566 0.63924 0.64324 0.64954 0.65452 0.66317 0.67346 0.67747 0.68275 0.68949 0.69432 0.70695 0.71588 0.72265 0.72397 0.73030 0.73131 0.73697 0.74303 0.74799 0.75422 0.75621 0.76224 0.77503 0.78058 0.78328 0.79233 0.80013 0.80753 0.81553 0.82806 0.83485 0.84558 0.84611 0.85788 0.86752 0.87659 0.88706 0.89366 0.89833 0.90367 0.90611 0.92172 0.92563 0.93494 0.93731 0.94732 0.94919 0.95155 0.95940 0.96179 0.96479 0.97919 0.98887 0.98974 0.99666 1.00669 1.01659 1.01731 1.02489 1.03322 1.03773 1.04370 1.04829 1.05442 1.06016 1.06699 1.07192 1.07563 1.08414 1.08809 1.10405 1.11547 1.12062 1.14329 1.14859 1.15404 1.16521 1.17410 1.18003 1.18180 1.18573 1.20273 1.21295 1.22133 1.22491 1.23626 1.24901 1.25739 1.26073 1.27064 1.27327 1.28306 1.29187 1.30169 1.30717 1.32521 1.33004 1.33792 1.34545 1.35443 1.35826 1.36498 1.37177 1.38547 1.39093 1.39639 1.40919 1.41892 1.42550 1.43405 1.43628 1.45499 1.45970 1.47307 1.48975 1.52162 1.52579 1.53324 1.53482 1.54474 1.55184 1.55938 1.56990 1.57503 1.59438 1.59876 1.60538 1.62885 1.63445 1.63826 1.64067 1.65794 1.65896 1.66599 1.66883 1.68154 1.68381 1.68697 1.69964 1.70432 1.71556 1.71602 1.72781 1.74471 1.74828 1.76381 1.77131 1.77472 1.78377 1.79780 1.79929 1.81178 1.81356 1.82083 1.83995 1.84366 1.85076 1.86190 1.88173 1.89912 1.90800 1.91467 1.92753 1.93122 1.94531 1.96191 1.96904 1.97799 2.00840 2.02609 2.03427 2.03828 2.05496 2.05655 2.06224 2.08171 2.08676 2.09792 2.10639 2.10971 2.12130 2.13833 2.14744 2.15411 2.16685 2.17465 2.19022 2.19663 2.22294 2.25340 2.26889 2.27753 2.30367 2.34095 2.36111 2.39273 2.40161 2.41925 2.42762 2.43336 2.43964 2.45383 2.45470 2.47842 2.49593 2.50289 2.51195 2.51788 2.52060 2.53292 2.53821 2.54310 2.55038 2.56484 2.57149 2.58702 2.59235 2.60029 2.60983 2.63726 2.65928 2.66276 2.68791 2.69816 2.70401 2.71257 2.73656 2.74941 2.75861 2.76328 2.76896 2.77230 2.80031 2.81039 2.81483 2.81778 2.82421 2.83167 2.84805 2.84954 2.86329 2.86866 2.88021 2.88563 2.89683 2.90769 2.91216 2.91611 2.93056 2.94179 2.94825 2.95116 2.97232 2.98048 2.98696 3.00960 3.01486 3.02711 3.03426 3.03948 3.04990 3.06586 3.08570 3.11851 3.12979 3.14763 3.15000 3.18379 3.19586 3.20466 3.22812 3.23130 3.24604 3.30495 3.32184 3.35650 3.36117 3.36820 3.39587 3.41437 3.44575 3.46556 3.50196 3.54270 3.55145 3.55374 3.59665 3.61474 3.62547 3.65483 3.67621 3.69458 3.73536 3.75534 3.77827 3.78645 3.81090 3.82987 3.86053 3.89592 3.92881 3.94214 3.94592 3.96598 3.98718 4.00049 4.01546 4.05206 4.06730 4.10092 4.10696 4.13521 4.36653 4.40233 4.40916 4.45968 4.51636 4.67585 4.75535 4.93784 4.98498 4.99686 5.01625 5.05205 5.07678 5.09358 5.10350 5.11048 5.12834 5.18041 5.21243 5.28293 5.28869 5.32274 5.34136 5.34613 5.39156 5.64193 5.80491 5.83737 5.92122 7.97759 8.21543 17.26162 17.37534 17.43982 17.44344 17.51879 17.59620 23.56766 23.79358 23.80003 23.84756 23.85913 23.86770 23.88393 23.89721 23.92366 23.96598 24.02385 24.12513 35.51613 35.57141 35.62991 35.70188 35.70648 49.88548 49.89743 49.93504 49.95115 50.01665 50.03386 189.14748 189.32982 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.571450 -0.226049 -0.089272 -0.168523 -0.101519 -0.211894 -0.229841 -0.116616 -0.424642 -0.395169 -0.041085 -0.243130 -0.125166 -0.935698 0.460108 0.647157 -0.342652 0.122881 -0.220902 0.053960 -0.000822 0.096929 -0.409808 -0.136469 -0.209185 0.175151 0.431819 0.177699 0.170903 0.168320 0.160560 0.171075 0.164331 0.172989 0.165779 0.164279 0.205469 0.347583 -0.00000 -0.0462 4.9279 -2.5156 5.5331 -146.9709 -158.5589 -160.0114 10.9512 -3.0117 0.3227 8.2095 -3.3785 -4.8310 10.9512 -3.0117 0.3227 92.8182 91.5204 22.6067 -27.0415 -13.9440 -83.0551 -22.8973 17.3642 6.1592 12.5756 -7234.4875 -2444.3503 -1797.0788 45.7621 41.7871 67.7760 32.9357 -80.6304 20.3744 -1795.9236 -1556.3637 -756.9130 -41.7493 -4.1753 28.1196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-04-01T00:00:00.000 0 Electronic spectrum thifensulfuron_methyl CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1986.9946519 RMSD=1.150e-09 PG=C01 [X(C12H13N5O6S2)] 0 -1.7239621606 -1.7880256795 -0.1881091599 0 -3.5575937066 2.1125510761 0.2975260131 0 -2.4038152949 -2.8531394387 0.5262331185 0 -1.4710103502 -1.884835471 -1.6185653492 0 -1.3444090766 2.7520966876 -1.4226423513 0 -0.8231567659 -1.039289879 2.6311633031 0 -0.1795375872 0.8301364802 -1.2500758033 0 3.2781595906 -0.6258490371 -2.1769863645 0 -0.1872691405 -1.5466744864 0.4761825113 0 1.3238564568 -0.6248838168 2.0148246776 0 3.4318643274 0.2438228111 1.7179442089 0 2.2782828973 -0.7171155335 -0.11852453 0 4.4191571022 0.2479060303 -0.4453746269 0 -2.6289824307 -0.2782129177 0.1871936997 0 -2.337679852 0.9991232131 -0.2526713301 0 -3.8124377609 -0.3630680847 0.9627629888 0 -4.416802062 0.8553374652 1.1026400597 0 0.0166389059 -1.0788966933 1.7598778091 0 -1.1759332603 1.4778046487 -1.0211284139 0 2.3802767597 -0.3644904823 1.1657331354 0 4.4316013077 0.5144778614 0.862946391 0 3.3139686181 -0.3638241846 -0.8812379409 0 5.6622681121 1.1521904579 1.4320494783 0 -0.2419069271 3.3346655627 -2.1477909869 0 2.0979871582 -1.2708566254 -2.7134859491 0 -4.1663612512 -1.2879589035 1.3925692913 0 0.5407772479 -1.3114209369 -0.2109127831 0 -5.3212348516 1.0838927786 1.6465988923 0 6.2845210363 0.3763782202 1.8904082304 0 6.2396101782 1.6369814774 0.6462014281 0 5.396161213 1.8642626182 2.2141374311 0 -0.0559476544 2.7741437948 -3.0648743443 0 -0.5519225074 4.3519457453 -2.3736524506 0 0.6593997756 3.3314642241 -1.5329299787 0 1.9654289243 -2.2570346153 -2.2655746663 0 2.2973940429 -1.3664122595 -3.7780736232 0 1.2117281154 -0.6617046622 -2.5381736067 0 1.4569306153 -0.3103563229 2.967097031 Gaussian 16 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.724,-1.788,-.1881;-3.5576,2.1126,.2975;-2.4038,-2.8531,.5262;-1.471,-1.8848,-1.6186;-1.3444,2.7521,-1.4226;-.8232,-1.0393,2.6312;-.1795,.8301,-1.2501;3.2782,-.6258,-2.177;-.1873,-1.5467,.4762;1.3239,-.6249,2.0148;3.4319,.2438,1.7179;2.2783,-.7171,-.1185;4.4192,.2479,-.4454;-2.629,-.2782,.1872;-2.3377,.9991,-.2527;-3.8124,-.3631,.9628;-4.4168,.8553,1.1026;.0166,-1.0789,1.7599;-1.1759,1.4778,-1.0211;2.3803,-.3645,1.1657;4.4316,.5145,.8629;3.314,-.3638,-.8812;5.6623,1.1522,1.432;-.2419,3.3347,-2.1478;2.098,-1.2709,-2.7135;-4.1664,-1.288,1.3926;.5408,-1.3114,-.2109;-5.3212,1.0839,1.6466;6.2845,.3764,1.8904;6.2396,1.637,.6462;5.3962,1.8643,2.2141;-.0559,2.7741,-3.0649;-.5519,4.3519,-2.3737;.6594,3.3315,-1.5329;1.9654,-2.257,-2.2656;2.2974,-1.3664,-3.7781;1.2117,-.6617,-2.5382;1.4569,-.3104,2.9671; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 thifensulfuron_methyl CONF31 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1258 A 1108 A 1108 1621 1258 100 100 2738.2816312327 38 38 38 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 -0.0462848531 0.000000 4.337343 0.000000 1.451535 5.103096 0.000000 1.455871 4.899422 2.531383 0.000000 4.720259 2.875097 6.028195 4.642796 0.000000 3.052925 4.780911 3.196758 4.381193 5.574913 0.000000 3.219906 3.930766 4.655019 3.028986 2.254027 4.355803 0.000000 5.507042 7.768499 6.674808 4.944845 5.774746 6.333248 3.864547 0.000000 1.691437 4.978046 2.573409 2.479982 4.839829 2.303418 2.937560 4.460540 0.000000 3.936371 5.854163 4.590922 4.753975 5.508159 2.271843 3.877738 4.624995 2.345340 0.000000 5.860375 7.373076 6.713159 6.300926 6.242396 4.537130 4.711171 3.993800 4.224450 2.299236 0.000000 4.143628 6.499044 5.186555 4.203676 5.182669 4.157344 3.116934 2.290272 2.668481 2.338935 2.372081 0.000000 6.476814 8.225409 7.557345 6.373306 6.359616 6.213197 4.704735 2.250289 5.028812 4.049102 2.377964 2.370958 0.000000 1.799847 2.567147 2.606894 2.680093 3.663943 3.132608 3.048600 6.372168 2.766672 4.368678 6.272925 4.936330 7.096000 0.000000 2.854648 1.740870 3.930775 3.306660 2.329879 3.842579 2.383474 6.154769 3.411243 4.602802 6.143407 4.926518 6.801199 1.382001 0.000000 2.777902 2.576078 2.893999 3.802803 4.635254 3.489504 4.417958 7.759101 3.844416 5.249467 7.308798 6.196080 8.373488 1.417489 2.346861 0.000000 3.988081 1.722508 4.258775 4.857077 4.406171 4.340539 4.846681 8.494839 4.904188 5.998191 7.896462 6.984842 8.991079 2.306356 2.486019 1.367236 0.000000 2.706882 5.009885 3.244752 3.778428 5.163080 1.210770 3.569694 5.132414 1.381401 1.407105 3.662664 2.962147 5.099579 3.180211 3.729791 3.976133 4.881457 0.000000 3.414660 2.795364 4.760157 3.428024 1.346632 4.449657 1.210246 5.059675 3.516656 4.459513 5.500639 4.190940 5.757532 2.579727 1.472860 3.778332 3.924422 3.961432 0.000000 4.550178 6.492136 5.430458 4.989607 5.503280 3.586757 3.716977 3.471063 2.909524 1.380139 1.334473 1.335689 2.669781 5.104670 5.111793 6.196040 6.905957 2.539718 4.563227 0.000000 6.655614 8.167054 7.627394 6.837794 6.602511 5.757887 5.082037 3.445572 5.072662 3.504718 1.343037 2.667750 1.335260 7.137005 6.877692 8.291214 8.858210 4.778621 5.993512 2.252154 0.000000 5.281053 7.398668 6.393021 5.074756 5.630503 5.468914 3.710279 1.322461 3.937054 3.523617 2.671869 1.333863 1.336276 6.038836 5.847551 7.361115 8.073843 4.284764 4.854934 2.249860 2.250044 0.000000 8.113334 9.338913 9.051236 8.331473 7.733207 6.949906 6.436164 4.676595 6.512652 4.724345 2.425195 4.165326 2.426474 8.505325 8.176850 9.606575 10.088820 6.079338 7.272215 3.625288 1.498365 3.628238 0.000000 5.681444 4.297315 7.079067 5.388318 1.442476 6.504440 2.661287 5.298811 5.542175 5.954579 6.163912 5.185191 5.843956 4.919672 3.665856 6.008117 5.843126 5.900530 2.364256 5.615963 6.233753 5.284622 7.241391 0.000000 4.610020 7.245636 5.767636 3.783327 5.449819 6.095242 3.426786 1.447989 3.933504 4.834613 4.869400 2.659504 3.583127 5.634139 5.557298 7.019402 7.843851 4.937595 4.597583 3.993686 4.628611 2.378750 5.980027 5.196725 0.000000 2.951936 3.623974 2.511354 4.085108 5.675463 3.573929 5.231125 8.282573 4.091439 5.565012 7.757916 6.643998 8.913363 2.199102 3.358815 1.079545 2.177269 4.204297 4.734770 6.615340 8.800809 7.872710 10.127085 7.021691 7.490130 0.000000 2.314458 5.364582 3.404542 2.521424 4.640516 3.164138 2.486962 3.439290 1.028346 2.457326 3.807579 1.838657 4.186682 3.357586 3.691324 4.607317 5.567572 2.052512 3.373918 2.485073 4.430078 3.006304 5.915942 5.094135 2.947782 4.972812 0.000000 4.955244 2.447155 5.026607 5.856524 5.293231 5.070501 5.906959 9.565177 5.886201 6.871153 8.793609 8.006995 9.997523 3.351629 3.537798 2.199499 1.079874 5.760502 4.945246 7.851263 9.800824 9.113319 10.985811 6.727774 8.921885 2.650273 6.599323 0.000000 8.552233 10.120217 9.368989 8.807625 8.649909 7.285048 7.200874 5.156197 6.897988 5.062233 2.860938 4.613186 2.991984 9.098350 8.906343 10.166410 10.740963 6.435931 8.083846 4.039451 2.123219 4.129661 1.095069 8.225131 6.437103 10.594282 6.344668 11.629858 0.000000 8.708917 9.814935 9.740861 8.774168 7.939833 7.809301 6.741834 4.675573 7.174214 5.581559 3.312546 4.671048 2.536753 9.084635 8.647817 10.253979 10.694785 6.880526 7.602342 4.378385 2.139133 3.859491 1.088992 7.259379 6.074213 10.834970 6.473362 11.617222 1.771775 0.000000 8.355008 9.159955 9.270520 8.712255 7.710363 6.876369 6.645194 5.474354 6.769762 4.776949 2.594320 4.671829 3.261924 8.549949 8.163695 9.556424 9.927115 6.148805 7.335443 3.893848 2.139629 4.345256 1.090652 7.278483 6.707339 10.102144 6.288131 10.760746 1.762891 1.794850 0.000000 5.645480 4.899486 7.076359 5.079400 2.087473 6.897516 2.662317 4.844024 5.588005 6.265827 6.437601 5.130156 5.768034 5.149110 4.033049 6.338389 6.329853 6.174903 2.666788 5.803814 6.377457 5.096219 7.453258 1.090783 4.596187 7.298286 5.019265 7.264859 8.396764 7.395895 7.643385 0.000000 6.621897 4.602623 7.984491 6.349198 2.022862 7.361194 3.715405 6.283840 6.561117 6.895369 7.034799 6.228246 6.728524 5.684231 4.350737 6.632796 6.264836 6.848605 3.237190 6.585576 7.073701 6.277810 7.958515 1.087190 6.225224 7.684863 6.159964 7.041941 8.984671 7.912993 7.913032 1.792551 0.000000 5.805009 4.755981 7.202275 5.635225 2.088799 6.216200 2.653387 4.788845 5.343184 5.355442 5.271458 4.583920 4.982658 5.177070 4.007663 6.314696 6.232596 5.541390 2.658278 4.889200 5.282532 4.596368 6.210397 1.091063 4.964333 7.292845 4.828890 7.136454 7.217601 6.225643 6.215312 1.780220 1.793181 0.000000 4.259981 7.494434 5.219179 3.516571 6.062752 5.765167 3.893937 2.095680 3.557521 4.625727 4.926778 2.660649 3.950777 5.571393 5.759435 6.884259 7.859046 4.624939 5.036450 3.940520 4.852930 2.705401 6.241944 6.012763 1.091212 7.205552 2.673098 8.919774 6.546878 6.473826 6.987334 5.480657 7.073002 5.785655 0.000000 5.407116 7.936912 6.545134 4.374141 5.981045 7.136047 4.165428 2.018369 4.929984 5.920753 5.838330 3.716753 4.267878 6.416908 6.285549 7.798223 8.592902 5.996117 5.268237 5.044992 5.443497 3.229592 6.694111 5.586233 1.087309 8.277792 3.976602 9.668225 7.146061 6.643467 7.479720 4.815711 6.541454 5.458364 1.786354 0.000000 3.925516 6.203557 5.221602 3.088497 4.408207 5.568247 2.412552 2.098066 3.438998 4.554528 4.885031 2.644865 3.936343 4.725013 4.536537 6.130904 6.872939 4.480573 3.546809 3.895224 4.828934 2.693248 6.233794 4.270413 1.089613 6.690798 2.507678 7.952298 6.813456 6.379953 6.817217 3.699928 5.317351 4.154633 1.785344 1.792383 0.000000 4.717723 6.175965 5.227707 5.663932 6.041187 2.417229 4.665115 5.466078 3.230562 1.011661 2.401637 3.218871 4.553175 4.942022 5.145941 5.637941 6.271824 2.030387 5.102493 2.024947 3.735836 4.273304 4.709594 6.506482 5.796770 5.920832 3.455606 7.044940 4.993645 5.661511 4.562176 6.941730 7.368593 5.843728 5.606156 6.878878 5.521918 0.000000 C12H13N5O6S2 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6905,-1.5238,1.0799;3.6646,1.6047,-1.1845;2.3426,-2.8177,.9919;1.4151,-.9074,2.3698;1.4519,3.0518,-.0548;.8543,-2.218,-1.773;.2236,1.3163,.6936;-3.2947,.5766,2.1111;.1722,-1.5992,.3383;-1.2852,-1.5055,-1.4968;-3.3656,-.5522,-1.7192;-2.2709,-.5269,.385;-4.3813,.5258,.1412;2.6523,-.4085,.0453;2.3995,.9282,-.1984;3.8425,-.8875,-.5575;4.4905,.0947,-1.2536;.002,-1.8093,-1.0164;1.2448,1.7473,.2077;-2.3433,-.8404,-.9113;-4.3668,.1234,-1.1319;-3.3039,.1769,.8506;-5.5669,.4333,-1.9738;.3606,3.9393,.2647;-2.1449,.2457,2.9267;4.1699,-1.9129,-.4743;-.5564,-1.0426,.8038;5.4096,.0087,-1.814;-6.2094,-.4524,-2.0158;-6.1376,1.2524,-1.5388;-5.2657,.6692,-2.9952;.143,3.8995,1.3329;.7026,4.9305,-.0226;-.5319,3.6591,-.2969;-2.0405,-.8367,3.0175;-2.3618,.6842,3.8978;-1.2358,.6717,2.5033;-1.3944,-1.6902,-2.4855; 0.3025696 0.1378001 0.1265782 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= 1108 RedAO= T EigKep= 2.67D-06 NBF= 1108 NBsUse= 1106 1.00D-06 EigRej= 6.04D-07 NBFU= 1106 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= 1226 1226 1226 1226 1226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99864030500 -1987.14001388142 -0.141373576418 -1987.13521012796 0.004803753453 -1987.14306758850 -0.007857460540 -1987.14327479704 -0.000207208541 -1987.14330000393 -0.000025206886 -1987.14330605767 -0.000006053740 -1987.14330655800 -0.000000500335 -1987.14330662150 -0.000000063493 -1987.14330663082 -0.000000009321 -1987.14330663110 -0.000000000284 -1987.14330663141 -0.000000000303 -1987.14330663114 0.000000000265 -1987.14330663 13 1.980915915596e+03 -1.015435480066e+04 3.448060232057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321434430 LenY= 11319850608 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.45223 2.46750 2.47461 2.49338 2.49493 2.50888 2.51849 2.53237 2.55477 2.57328 2.58003 2.58894 2.59937 2.61128 2.62357 2.64232 2.66497 2.67482 2.69932 2.70146 2.71548 2.72550 2.73426 2.75148 2.75933 2.76689 2.76966 2.78067 2.78673 2.79263 2.81137 2.81626 2.82037 2.82573 2.83098 2.84081 2.84881 2.85895 2.86752 2.87836 2.88107 2.89679 2.90182 2.90939 2.91654 2.92054 2.93039 2.93520 2.94192 2.94966 2.95417 2.96367 2.96449 2.97787 2.98958 2.99244 2.99865 2.99931 3.00864 3.01480 3.01659 3.02573 3.03755 3.04863 3.05370 3.06032 3.06453 3.07997 3.10137 3.10189 3.11513 3.12225 3.13569 3.14933 3.16462 3.17109 3.17982 3.18564 3.19530 3.20671 3.21727 3.22009 3.22963 3.23320 3.25125 3.25576 3.26588 3.27333 3.28062 3.28878 3.29533 3.30594 3.31274 3.31801 3.33375 3.33732 3.35484 3.35947 3.36856 3.37332 3.38736 3.39196 3.40719 3.41564 3.42836 3.43504 3.44682 3.45384 3.46678 3.47164 3.47868 3.48664 3.49430 3.50691 3.51799 3.52037 3.52604 3.52820 3.53542 3.55524 3.56090 3.56538 3.56796 3.57645 3.58354 3.58646 3.59087 3.60289 3.60790 3.61810 3.62125 3.63234 3.63423 3.64389 3.64652 3.65374 3.65771 3.66776 3.67718 3.68098 3.68877 3.69697 3.70548 3.70669 3.72224 3.72674 3.73534 3.74287 3.74789 3.75964 3.77084 3.78394 3.80455 3.81379 3.81909 3.83681 3.85363 3.86057 3.87966 3.88306 3.89413 3.89917 3.91996 3.93097 3.93363 3.94353 3.94719 3.96346 3.97183 3.97712 3.99319 4.00086 4.01562 4.02440 4.03697 4.06082 4.08050 4.10120 4.10363 4.12028 4.14685 4.15227 4.16701 4.17411 4.18070 4.18619 4.19324 4.19672 4.20703 4.21268 4.22853 4.23332 4.24774 4.25172 4.25740 4.27209 4.27473 4.28350 4.28830 4.29571 4.30968 4.32389 4.33013 4.33893 4.35043 4.35262 4.36385 4.37092 4.38618 4.39445 4.40125 4.40306 4.41461 4.41589 4.42546 4.43218 4.43362 4.46217 4.47152 4.47366 4.48833 4.49540 4.50285 4.51328 4.52725 4.53056 4.54342 4.55982 4.57218 4.57689 4.58672 4.59468 4.60704 4.61884 4.62045 4.64514 4.65271 4.65637 4.66825 4.68583 4.71008 4.74028 4.75433 4.77139 4.78145 4.78798 4.79631 4.80833 4.82482 4.83515 4.88926 4.91130 4.91835 4.93538 4.95604 4.97623 4.99208 4.99581 5.00460 5.04043 5.04458 5.04952 5.06198 5.07422 5.08443 5.09369 5.09644 5.10444 5.11796 5.12615 5.13650 5.15059 5.16124 5.16625 5.17398 5.18606 5.19313 5.20222 5.21517 5.23135 5.24230 5.25768 5.27069 5.29257 5.31794 5.32781 5.33787 5.35549 5.37489 5.38777 5.40774 5.42074 5.42916 5.44336 5.45321 5.47398 5.47811 5.49942 5.51904 5.52941 5.53674 5.55638 5.57522 5.59380 5.62127 5.62762 5.62798 5.64641 5.66223 5.67576 5.69009 5.69300 5.72570 5.74046 5.74196 5.74655 5.76323 5.77545 5.77914 5.81353 5.82024 5.85722 5.86515 5.88413 5.89739 5.91724 5.92970 5.94253 5.98382 5.99483 6.00166 6.04441 6.06413 6.11677 6.14464 6.15815 6.19916 6.21872 6.25666 6.32930 6.33863 6.36824 6.37264 6.38485 6.46536 6.53098 6.58126 6.63799 6.67709 6.82947 6.97167 6.99582 7.01334 7.02036 7.07577 7.11898 7.13705 7.14259 7.15539 7.18752 7.22560 7.24610 7.25156 7.25960 7.28475 7.28909 7.31565 7.32492 7.34109 7.35613 7.36372 7.36707 7.36959 7.38154 7.39271 7.40849 7.42819 7.43785 7.45490 7.49149 7.49373 7.49591 7.56861 7.58700 7.58925 7.61763 7.65377 7.71346 7.71927 7.81957 7.82720 7.85848 7.89966 7.91632 7.92510 7.93569 7.93992 7.98444 7.99492 8.01383 8.02977 8.05898 8.07721 8.09581 8.15891 8.19159 8.19626 8.22043 8.23867 8.27949 8.35344 8.43758 8.46472 8.51298 8.53135 8.71995 9.21083 10.31081 10.34132 10.36715 10.40848 10.44164 10.48457 10.50116 10.54247 10.57339 10.63734 10.66301 10.68530 10.71315 10.72286 10.75201 10.89975 10.97987 11.05496 11.17029 11.20977 11.27603 11.30991 11.45938 11.51832 11.78810 14.35120 14.37337 14.38769 14.39352 14.39522 14.40799 14.41418 14.42649 14.44831 14.45100 14.46583 14.48442 14.49043 14.50114 14.50313 14.51405 14.53724 14.53853 14.66449 14.69821 14.70383 14.78018 14.81899 14.88159 14.92971 15.02764 15.08019 15.09515 15.10456 15.22112 17.42781 17.86969 17.93034 17.97019 18.00152 18.29002 23.98541 24.28661 24.29576 24.40226 24.73939 25.02451 25.10789 25.16221 25.18224 25.24317 25.38008 25.52692 35.97590 36.12619 36.29258 36.29840 36.42773 50.08796 50.19313 50.22192 50.28328 50.48065 50.49788 189.62708 190.24569 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 1.142353 -0.177349 -0.566092 -0.559679 -0.529663 -0.731091 -0.584203 -0.626871 -0.615743 -0.986465 -0.958170 -0.921585 -1.002043 -0.068320 0.385253 0.168383 -0.487483 1.338078 0.472056 1.357670 0.622200 1.237591 -0.234728 -0.038154 -0.188142 0.181697 0.409200 0.166120 0.163470 0.155161 0.153187 0.166930 0.148895 0.171170 0.180832 0.150580 0.253903 0.251049 -0.00000 -0.1245 4.8098 -2.3747 5.3655 -146.0680 -157.3853 -158.8867 10.6460 -3.0715 0.3740 8.0453 -3.2719 -4.7734 10.6460 -3.0715 0.3740 89.1186 86.3166 24.3301 -24.6935 -13.5609 -79.2588 -22.8101 16.9619 6.3421 12.0562 -7215.0293 -2430.7973 -1789.2530 36.5136 39.2586 64.8823 28.5699 -78.4160 19.0402 -1784.2631 -1548.1628 -753.8338 -38.7177 -3.6090 25.9942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-04-01T00:00:00.000 0 Single Point thifensulfuron_methyl CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.1433066 RMSD=2.902e-09 Dipole=0.1206189,2.1049696,-0.1035396 Quadrupole=5.4624484,-2.3650575,-3.0973909,-8.3261869,1.7087294,-0.5721463 PG=C01 [X(C12H13N5O6S2)] 0 -1.7239621606 -1.7880256795 -0.1881091599 0 -3.5575937066 2.1125510761 0.2975260131 0 -2.4038152949 -2.8531394387 0.5262331185 0 -1.4710103502 -1.884835471 -1.6185653492 0 -1.3444090766 2.7520966876 -1.4226423513 0 -0.8231567659 -1.039289879 2.6311633031 0 -0.1795375872 0.8301364802 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1.8642626182 2.2141374311 0 -0.0559476544 2.7741437948 -3.0648743443 0 -0.5519225074 4.3519457453 -2.3736524506 0 0.6593997756 3.3314642241 -1.5329299787 0 1.9654289243 -2.2570346153 -2.2655746663 0 2.2973940429 -1.3664122595 -3.7780736232 0 1.2117281154 -0.6617046622 -2.5381736067 0 1.4569306153 -0.3103563229 2.967097031