Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization carbendazim CONF1 water EM64L-G16RevC.01 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 50 50 362 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C9H9N3O2)] C1[X(C9H9N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 182.11519999999996 0 1 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3265414/Gau-34734.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3265414/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/carbendazim/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 carbendazim CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 14 14 14 13 14 13 6 8 15 7 8 23 8 13 7 9 10 11 16 12 17 12 18 19 20 21 22 1.3399 1.4219 1.2264 1.3795 1.3531 1.0092 1.3781 1.3527 1.0084 1.3112 1.3466 1.3951 1.3824 1.3829 1.3896 1.0813 1.3896 1.0813 1.3952 1.0814 1.0815 1.087 1.0906 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 8 7 7 8 8 3 3 7 4 4 6 3 3 4 6 6 11 7 7 12 9 9 12 10 10 11 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 8 15 15 8 23 23 13 7 9 9 6 10 10 4 5 5 11 16 16 12 17 17 12 18 18 11 19 19 2 5 5 20 21 22 21 22 22 117.1466 110.1843 127.4143 122.4013 110.4197 126.3547 123.2251 118.3298 106.4566 131.9042 121.6392 106.2273 132.2203 121.5524 106.7121 131.3409 121.947 116.9939 121.4841 121.522 116.9786 121.5432 121.4782 121.3782 119.2077 119.4141 121.4577 119.1493 119.393 121.3308 109.9331 128.7361 105.9717 112.0306 112.0089 108.7969 108.7824 109.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 8 8 15 15 6 6 15 15 8 8 23 23 7 7 23 23 13 13 8 8 3 3 9 9 3 3 7 7 4 4 6 6 6 6 16 16 7 7 17 17 9 9 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 14 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 8 8 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 20 21 22 7 9 7 9 4 5 4 5 6 10 6 10 3 5 3 5 3 4 1 2 4 10 4 10 11 16 11 16 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 0.0164 179.9593 -179.8415 61.645 -61.3574 -0.0238 179.9362 179.9902 -0.0497 0.0519 -179.9539 -179.9613 0.0329 0.0463 -179.9392 179.8128 -0.1727 -0.0608 179.9443 -179.8361 0.169 -0.0053 179.9881 -179.9296 0.0079 -0.0133 179.9741 -179.9784 0.009 -179.9621 -0.0124 -0.0071 179.9426 179.9813 -0.046 -0.0024 179.9703 -0.0009 179.9546 -179.9506 0.0049 -0.0056 -179.9966 -179.9783 0.0307 0.0074 179.9984 -179.948 0.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 376 A 362 A 576 376 846.9514213123 23 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= 362 RedAO= T EigKep= 1.21D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 7.90D-07 NBFU= 361 Berny optimization. local minimum Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01399 0.02086 0.02094 0.02143 0.02152 0.02175 0.02183 0.02200 0.02208 0.02252 0.02272 0.02275 0.02283 0.02397 0.02421 0.02487 0.02867 0.10159 0.10739 0.12413 0.14333 0.15834 0.16000 0.16000 0.16000 0.16004 0.16039 0.16098 0.16211 0.21988 0.22486 0.22594 0.23915 0.24007 0.24557 0.24700 0.25487 0.27232 0.34424 0.34750 0.35016 0.35728 0.35820 0.35834 0.35836 0.35901 0.39002 0.42999 0.43832 0.44188 0.45811 0.46111 0.46265 0.47148 0.48077 0.48480 0.49504 0.50123 0.53228 0.54652 0.58764 0.80703 0.89419 -8.93211793e-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 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 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 2.57403 2.72589 2.34070 2.63011 2.57568 1.91250 2.62633 2.57524 1.91019 2.50160 2.55676 2.65291 2.62387 2.62407 2.63885 2.04621 2.63865 2.04623 2.65101 2.04764 2.04757 2.05667 2.06229 2.06228 2.03025 1.92210 2.23723 2.12386 1.92521 2.20840 2.14957 2.06365 1.85766 2.30329 2.12224 1.85573 2.30518 2.12227 1.86407 2.28604 2.13307 2.04186 2.11575 2.12558 2.04152 2.11584 2.12583 2.11891 2.08040 2.08388 2.11956 2.07983 2.08379 2.10896 1.92302 2.25120 1.83884 1.93160 1.93161 1.92168 1.92169 1.91725 -0.00012 3.14146 -3.14133 1.06513 -1.06460 0.00000 -3.14157 3.14142 -0.00015 0.00013 -3.14146 -3.14130 0.00029 0.00022 -3.14153 3.14046 -0.00130 -0.00022 3.14137 -3.14051 0.00109 -0.00005 3.14154 3.14143 -0.00018 -0.00014 -3.14158 3.14144 -0.00001 -3.14159 0.00001 0.00003 -3.14156 -3.14143 0.00018 -0.00003 3.14159 -0.00002 3.14158 3.14158 -0.00001 0.00004 -3.14157 -3.14157 0.00001 -0.00002 3.14159 3.14157 -0.00001 0.00010 -0.00004 -0.00006 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00004 0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -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 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00012 -0.00008 -0.00002 -0.00008 0.00000 -0.00001 -0.00008 -0.00001 0.00008 -0.00014 -0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00007 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00010 0.00006 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00006 -0.00003 -0.00001 -0.00008 -0.00008 0.00003 0.00003 0.00010 -0.00003 0.00004 -0.00004 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00007 0.00002 0.00002 -0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00012 -0.00017 -0.00001 0.00001 0.00004 0.00001 0.00004 -0.00000 0.00002 0.00003 -0.00003 0.00010 0.00005 0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00008 0.00001 0.00001 0.00003 0.00004 0.00004 0.00006 0.00001 -0.00011 0.00009 -0.00001 -0.00005 0.00005 0.00007 -0.00003 0.00003 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00018 0.00015 0.00000 0.00012 0.00012 -0.00011 -0.00011 -0.00003 0.00006 0.00001 -0.00006 0.00000 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00001 0.00018 0.00021 0.00004 0.00004 -0.00016 -0.00016 -0.00001 -0.00001 0.00006 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00005 -0.00009 -0.00002 -0.00004 0.00001 0.00003 -0.00008 0.00001 0.00011 -0.00017 0.00009 0.00009 0.00008 -0.00002 0.00001 -0.00002 0.00001 0.00009 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00007 -0.00002 -0.00007 0.00009 0.00007 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00006 -0.00014 0.00008 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00012 0.00012 -0.00000 0.00004 0.00004 -0.00008 -0.00008 0.00008 0.00003 0.00006 -0.00009 -0.00002 -0.00017 0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00005 -0.00006 -0.00007 -0.00005 -0.00001 0.00024 0.00028 0.00006 0.00006 -0.00022 -0.00022 0.00001 -0.00000 0.00005 0.00008 0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 2.57430 2.72584 2.34061 2.63010 2.57564 1.91251 2.62636 2.57516 1.91021 2.50171 2.55659 2.65300 2.62395 2.62415 2.63884 2.04622 2.63864 2.04624 2.65110 2.04765 2.04758 2.05670 2.06229 2.06229 2.03024 1.92210 2.23715 2.12393 1.92519 2.20834 2.14966 2.06372 1.85763 2.30333 2.12223 1.85573 2.30520 2.12226 1.86413 2.28590 2.13315 2.04187 2.11578 2.12554 2.04153 2.11586 2.12580 2.11892 2.08040 2.08387 2.11957 2.07984 2.08378 2.10896 1.92290 2.25132 1.83884 1.93164 1.93164 1.92160 1.92160 1.91733 -0.00009 3.14152 -3.14143 1.06511 -1.06477 0.00001 -3.14158 3.14146 -0.00013 0.00009 -3.14151 -3.14136 0.00022 0.00017 -3.14155 3.14069 -0.00103 -0.00016 3.14144 -3.14073 0.00087 -0.00005 3.14154 3.14148 -0.00009 -0.00011 -3.14159 3.14148 -0.00000 -3.14158 0.00000 0.00002 -3.14158 -3.14147 0.00013 -0.00002 3.14158 -0.00001 3.14158 3.14159 -0.00000 0.00003 -3.14158 -3.14157 0.00001 -0.00001 3.14159 3.14158 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.000383 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.463316e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 14 14 14 13 14 13 6 8 15 7 8 23 8 13 7 9 10 11 16 12 17 12 18 19 20 21 22 1.3621 1.4425 1.2386 1.3918 1.363 1.0121 1.3898 1.3628 1.0108 1.3238 1.353 1.4039 1.3885 1.3886 1.3964 1.0828 1.3963 1.0828 1.4029 1.0836 1.0835 1.0883 1.0913 1.0913 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 8 7 7 8 8 3 3 7 4 4 6 3 3 4 6 6 11 7 7 12 9 9 12 10 10 11 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 8 15 15 8 23 23 13 7 9 9 6 10 10 4 5 5 11 16 16 12 17 17 12 18 18 11 19 19 2 5 5 20 21 22 21 22 22 116.3246 110.1281 128.1836 121.6883 110.3067 126.5323 123.161 118.2384 106.4359 131.9687 121.5954 106.3258 132.0768 121.5974 106.8035 130.9807 122.2158 116.9899 121.2234 121.7867 116.9706 121.2286 121.8009 121.4047 119.1979 119.3974 121.442 119.1655 119.3924 120.8348 110.1808 128.9845 105.3578 110.6724 110.673 110.104 110.1045 109.8503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 8 8 15 15 6 6 15 15 8 8 23 23 7 7 23 23 13 13 8 8 3 3 9 9 3 3 7 7 4 4 6 6 6 6 16 16 7 7 17 17 9 9 18 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 13 13 14 14 14 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 8 8 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 20 21 22 7 9 7 9 4 5 4 5 6 10 6 10 3 5 3 5 3 4 1 2 4 10 4 10 11 16 11 16 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 -0.0067 179.9926 -179.9851 61.0275 -60.997 0.0002 -179.9986 179.9903 -0.0085 0.0076 -179.9926 -179.9833 0.0166 0.0128 -179.9966 179.935 -0.0745 -0.0127 179.9874 -179.938 0.0622 -0.003 179.9969 179.9906 -0.0102 -0.0078 -179.9995 179.9912 -0.0005 -179.9996 0.0003 0.0017 -179.9984 -179.9908 0.0103 -0.0015 179.9997 -0.0009 179.9993 179.9992 -0.0006 0.0023 -179.9985 -179.9988 0.0003 -0.0012 179.9997 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0167589394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237903 0.000000 4.169599 2.699181 0.000000 4.527765 4.095988 2.171005 0.000000 2.199771 2.320405 2.427736 2.329330 0.000000 5.476427 4.070681 1.379545 2.218089 3.529732 0.000000 5.657014 4.762159 2.222578 1.378089 3.488062 1.395091 0.000000 3.421975 2.743363 1.353115 1.352661 1.311172 2.241033 2.242668 0.000000 6.690257 5.023334 2.522224 3.539410 4.860528 1.382401 2.425006 3.599471 0.000000 6.990991 6.139646 3.543334 2.524442 4.799823 2.424412 1.382898 3.602341 2.843897 0.000000 7.839810 6.328807 3.706894 4.094721 5.856218 2.363404 2.745397 4.547669 1.389551 2.429218 0.000000 7.966964 6.794131 4.095717 3.707108 5.831030 2.743771 2.363679 4.548185 2.428227 1.389604 1.395188 0.000000 1.339882 1.226393 2.849040 3.542714 1.346637 4.184119 4.512708 2.282189 5.363107 5.882198 6.542816 6.757574 0.000000 1.421947 2.635383 5.122490 5.836734 3.521209 6.490355 6.867582 4.630062 7.581633 8.232363 8.828033 9.108962 2.357080 0.000000 4.012328 2.109549 1.009203 3.134282 2.763143 2.147886 3.206197 2.076748 2.924845 4.484397 4.260755 4.880350 2.683307 4.716367 0.000000 6.885367 4.971604 2.870422 4.370381 5.298154 2.154453 3.410039 4.144539 1.081323 3.925217 2.161310 3.413793 5.546414 7.601134 2.896922 0.000000 7.394102 6.831566 4.376164 2.876336 5.201229 3.410081 2.155507 4.150197 3.925213 1.081317 3.414216 2.160899 6.407503 8.713068 5.361290 5.006534 0.000000 8.796515 7.157381 4.630552 5.174446 6.873655 3.348059 3.826676 5.572901 2.137041 3.399449 1.081439 2.144311 7.479531 9.717380 5.053075 2.482711 4.296668 0.000000 8.995629 7.873022 5.175532 4.631451 6.835995 3.825083 3.348060 5.573781 3.398621 2.136483 2.144106 1.081465 7.808727 10.163915 5.958984 4.296664 2.481108 2.457083 0.000000 2.013491 3.692777 6.068942 6.535990 4.211245 7.415501 7.666935 5.427610 8.563097 9.004378 9.771627 9.963806 3.231986 1.087010 5.741349 8.636159 9.394568 10.692032 11.000130 0.000000 2.091560 2.669322 5.224138 6.149998 3.919678 6.587376 7.083026 4.899422 7.589878 8.452060 8.872263 9.246254 2.695142 1.090565 4.711298 7.520314 8.996116 9.713638 10.309848 1.770555 0.000000 2.091264 2.665109 5.219769 6.147099 3.917736 6.583164 7.079611 4.896259 7.585452 8.448905 8.868201 9.242709 2.692825 1.090518 4.706233 7.515700 8.993364 9.709595 10.306474 1.770356 1.776973 0.000000 4.695713 4.720027 3.137043 1.008355 2.612848 3.197785 2.136206 2.083551 4.474731 2.912837 4.869942 4.248599 3.947207 6.085577 4.060239 5.351776 2.887471 5.948462 5.040590 6.644713 6.483362 6.481930 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7664763 0.3256373 0.2918792 -19.16540 -19.10653 -14.37224 -14.37169 -14.29909 -10.31846 -10.30148 -10.22419 -10.22352 -10.21274 -10.18284 -10.18281 -10.17630 -10.17569 -1.11951 -1.06641 -1.02217 -0.92812 -0.92608 -0.86089 -0.76422 -0.76054 -0.72564 -0.67386 -0.64902 -0.63225 -0.58828 -0.55265 -0.54235 -0.52366 -0.51625 -0.49890 -0.48415 -0.47766 -0.46047 -0.44936 -0.44827 -0.43146 -0.41146 -0.37907 -0.36994 -0.36492 -0.36213 -0.34759 -0.32984 -0.31153 -0.29967 -0.27532 -0.25159 -0.22355 -0.03436 -0.00113 0.00304 0.00468 0.01572 0.02412 0.03003 0.04024 0.04446 0.04633 0.05061 0.05773 0.05937 0.07053 0.07897 0.08190 0.08392 0.08689 0.08915 0.10788 0.11410 0.11844 0.12422 0.12953 0.13405 0.14029 0.14316 0.15317 0.15461 0.15925 0.15996 0.16482 0.17482 0.17559 0.18115 0.18260 0.18825 0.19029 0.19548 0.19849 0.20158 0.21171 0.21574 0.21724 0.21764 0.22416 0.22449 0.22493 0.23121 0.24015 0.24579 0.24774 0.25744 0.26173 0.26210 0.27295 0.27436 0.28332 0.29050 0.29062 0.29402 0.30330 0.30457 0.30651 0.32043 0.33030 0.33138 0.34110 0.35748 0.36410 0.36936 0.38175 0.38925 0.39821 0.40498 0.41653 0.43910 0.44424 0.44444 0.46046 0.49472 0.50838 0.51439 0.52385 0.53505 0.53648 0.54272 0.54456 0.54715 0.56037 0.56660 0.57526 0.59749 0.60448 0.61171 0.62616 0.62883 0.64189 0.64484 0.64507 0.66036 0.68982 0.69096 0.69968 0.70470 0.71416 0.71673 0.72691 0.74261 0.74655 0.76204 0.78103 0.80735 0.82609 0.83257 0.84457 0.84717 0.84802 0.85669 0.86756 0.87411 0.88378 0.91098 0.91221 0.91386 0.92809 0.93700 0.95909 0.96904 0.97284 0.99818 1.00479 1.01563 1.01718 1.02854 1.05110 1.07466 1.08435 1.08511 1.10241 1.10448 1.11778 1.12700 1.15110 1.15892 1.16205 1.18163 1.18547 1.19505 1.21974 1.30475 1.30702 1.31878 1.32828 1.35044 1.37165 1.40319 1.42973 1.45657 1.48949 1.49865 1.50564 1.54554 1.55509 1.56141 1.56582 1.56957 1.57155 1.58397 1.61309 1.63403 1.65037 1.66174 1.66802 1.68448 1.69981 1.70460 1.71851 1.73067 1.75005 1.75765 1.76945 1.80286 1.82648 1.84240 1.87236 1.88647 1.89269 1.89581 1.89881 1.90126 1.92811 1.94425 1.94860 1.97211 2.01255 2.01591 2.05955 2.06479 2.07353 2.11941 2.12391 2.12461 2.15840 2.16129 2.20219 2.21059 2.22356 2.28795 2.29335 2.34243 2.35805 2.41493 2.41831 2.42851 2.44317 2.47259 2.50732 2.51064 2.52333 2.53656 2.55546 2.57755 2.58961 2.63981 2.64425 2.66402 2.68313 2.70294 2.71102 2.72987 2.73983 2.75326 2.77213 2.77955 2.80459 2.81875 2.82117 2.82305 2.84255 2.85633 2.85974 2.88866 2.88895 2.91769 2.92492 2.93110 2.95342 3.01336 3.04548 3.04713 3.05998 3.07840 3.09759 3.12748 3.17213 3.23144 3.26121 3.30171 3.31455 3.36671 3.42128 3.45211 3.47437 3.52274 3.54994 3.57854 3.59032 3.64353 3.67920 3.71420 3.79087 3.80319 3.87930 3.87966 3.89216 3.90020 3.94409 3.97231 4.04418 4.07744 4.11945 4.13007 4.20324 4.42192 4.74139 4.83390 4.95140 4.96782 4.97666 5.03854 5.11553 5.27056 5.36748 5.45094 5.73149 5.90220 23.62341 23.85573 23.92685 23.92805 23.95415 23.98652 24.09229 24.12533 24.21516 35.57317 35.73604 35.76476 49.92388 50.01092 1-A. -4.7868 -0.3996 0.0024 4.8034 -70.5619 -73.7531 -84.3324 5.1761 -0.0210 -0.0098 5.6539 2.4627 -8.1166 5.1761 -0.0210 -0.0098 50.0851 -11.8413 0.0070 -34.1052 11.7148 0.0162 24.0118 0.5362 0.0224 -0.0069 -3390.6755 -470.9288 -97.3330 73.0104 -0.4238 13.4317 -0.0640 0.0256 -0.0004 -779.0630 -750.5230 -118.8153 0.1083 -0.0856 10.1183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262559 0.000000 4.206558 2.712795 0.000000 4.577560 4.128803 2.188328 0.000000 2.226536 2.339528 2.444732 2.352232 0.000000 5.526904 4.095845 1.391796 2.235897 3.558502 0.000000 5.712745 4.794950 2.239106 1.389792 3.518448 1.403861 0.000000 3.460556 2.766053 1.362990 1.362758 1.323790 2.258414 2.259027 0.000000 6.744339 5.050570 2.539609 3.562696 4.894794 1.388490 2.437461 3.623019 0.000000 7.052728 6.177933 3.565854 2.538944 4.835564 2.437580 1.388599 3.623898 2.858867 0.000000 7.901261 6.363320 3.730213 4.119384 5.896013 2.374403 2.758167 4.575237 1.396421 2.441572 0.000000 8.032002 6.833715 4.121489 3.728500 5.871675 2.757852 2.374158 4.575266 2.441219 1.396314 1.402853 0.000000 1.362116 1.238644 2.862440 3.568905 1.352979 4.210231 4.543228 2.297352 5.393664 5.918493 6.579804 6.797285 0.000000 1.442478 2.646630 5.153872 5.894374 3.558328 6.535477 6.925148 4.672938 7.625890 8.296808 8.881936 9.172003 2.383008 0.000000 4.029516 2.104253 1.012052 3.150879 2.766220 2.168606 3.227795 2.081153 2.955453 4.513893 4.296712 4.916416 2.679501 4.723652 0.000000 6.931711 4.991190 2.882574 4.392199 5.327303 2.158493 3.422361 4.164758 1.082806 3.941656 2.171505 3.429717 5.570966 7.633444 2.924616 0.000000 7.451623 6.867282 4.395600 2.883263 5.231386 3.422511 2.158657 4.166117 3.941669 1.082819 3.430057 2.171565 6.439719 8.777511 5.386249 5.024446 0.000000 8.858804 7.192302 4.655490 5.201285 6.915208 3.360800 3.841561 5.602613 2.144849 3.413467 1.083564 2.152769 7.517851 9.769772 5.092077 2.495521 4.315138 0.000000 9.063166 7.914786 5.203367 4.654000 6.878697 3.841212 3.360392 5.602646 3.413188 2.144374 2.152684 1.083526 7.850679 10.230149 5.997293 4.314916 2.495100 2.466518 0.000000 2.024054 3.705208 6.103630 6.598713 4.249713 7.465204 7.730387 5.473463 8.611780 9.075805 9.830922 10.033377 3.256613 1.088341 5.750642 8.671883 9.467121 10.749537 11.073549 0.000000 2.093602 2.649084 5.217963 6.170862 3.924531 6.593390 7.101522 4.906285 7.595092 8.476901 8.886204 9.268975 2.690528 1.091314 4.683869 7.515390 9.021599 9.726401 10.335433 1.786604 0.000000 2.093606 2.648768 5.217784 6.170648 3.924334 6.593249 7.101385 4.906085 7.594969 8.476784 8.886102 9.268876 2.690318 1.091311 4.683622 7.515263 9.021485 9.726310 10.335347 1.786606 1.786265 0.000000 4.746815 4.755517 3.156187 1.010831 2.635660 3.218231 2.150778 2.094248 4.500731 2.930208 4.897384 4.272592 3.975197 6.150087 4.077054 5.376298 2.897222 5.978000 5.065863 6.715971 6.512798 6.512831 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7234971 0.3212718 0.2878989 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= 376 376 376 376 376 MxSgAt= 23 MxSgA2= 23. 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= 362 RedAO= T EigKep= 1.28D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 8.32D-07 NBFU= 361 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= 376 376 376 376 376 MxSgAt= 23 MxSgA2= 23. 1 -1.88326702e+00 -1.57222364e-01 9.60107898e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009382326 0.010744016 -0.000072615 -0.001111987 -0.019022212 -0.000050988 0.003690745 -0.009959490 -0.000000833 -0.001525826 0.010178239 -0.000051216 0.005158319 0.007818708 -0.000034882 -0.003898837 -0.003962002 -0.000001680 -0.005033657 0.002301215 -0.000001327 0.000410253 0.001002447 0.000019212 0.000467805 -0.005260701 -0.000024258 -0.001572654 0.004987540 0.000049201 -0.003642650 -0.003743680 -0.000039533 -0.004884213 0.002004844 0.000000509 -0.006193962 0.006996175 0.000145079 0.011949810 -0.006063855 0.000053131 0.001985645 -0.001110447 -0.000015451 0.000791394 -0.001002437 0.000027650 0.000381988 0.001247233 -0.000024434 -0.001194022 -0.001056424 0.000027072 -0.001488730 0.000477018 -0.000001019 0.000551603 0.001881297 -0.000020282 -0.002415472 -0.000239531 -0.001417690 -0.002390058 -0.000275877 0.001413724 0.000582179 0.002057923 0.000020630 0.019022212 0.004424326 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -663.343336962485 -663.343337808818 -0.000000846334 -663.343337792492 0.000000016327 -663.343337833174 -0.000000040682 -663.343337834740 -0.000000001566 -663.343337835005 -0.000000000265 -663.343337835073 -0.000000000068 -663.343337835040 0.000000000033 -663.343337835044 -0.000000000004 -663.343337835 9 6.606516094470e+02 -3.230567537704e+03 1.065467716452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324330894 LenY= 11324189077 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) PT5482.300S Tue Mar 15 13:58:54 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 O O N N N C C C C C C C C C H H H H H H H H H -0.173949 -0.461054 -0.314109 -0.327709 -0.560799 0.745899 0.807450 0.688063 -0.948316 -0.905330 -0.188803 -0.347426 0.155210 -0.156906 0.403701 0.161895 0.162795 0.166743 0.167796 0.176509 0.171589 0.171475 0.405276 -0.00000 -19.16475 -19.10882 -14.37518 -14.37409 -14.30412 -10.32227 -10.30621 -10.22819 -10.22763 -10.21414 -10.18592 -10.18582 -10.17953 -10.17895 -1.10851 -1.05968 -1.01559 -0.92490 -0.92267 -0.85856 -0.76166 -0.75948 -0.72132 -0.67128 -0.64765 -0.63078 -0.58696 -0.54989 -0.54026 -0.52197 -0.51407 -0.49381 -0.48252 -0.47331 -0.45977 -0.44925 -0.44851 -0.42992 -0.41028 -0.38000 -0.36858 -0.36636 -0.36314 -0.34635 -0.32954 -0.31078 -0.29907 -0.27673 -0.25215 -0.22513 -0.03765 -0.00430 0.00052 0.00279 0.01560 0.02392 0.03001 0.03936 0.04448 0.04574 0.05054 0.05729 0.05937 0.06985 0.07677 0.08109 0.08142 0.08563 0.08872 0.10682 0.11373 0.11766 0.12349 0.12886 0.13337 0.13837 0.14228 0.15227 0.15259 0.15483 0.15794 0.16127 0.17329 0.17451 0.17735 0.18112 0.18683 0.18902 0.19427 0.19634 0.19903 0.21096 0.21374 0.21528 0.21655 0.22183 0.22325 0.22377 0.22771 0.23903 0.24351 0.24641 0.25420 0.25941 0.26107 0.26902 0.27248 0.27875 0.28736 0.28912 0.29082 0.30044 0.30358 0.30364 0.31832 0.32650 0.32809 0.33704 0.35150 0.35935 0.36615 0.37406 0.38439 0.39430 0.40005 0.41207 0.43130 0.43982 0.44118 0.45569 0.48790 0.50693 0.50845 0.51911 0.53240 0.53583 0.53691 0.54010 0.54659 0.55567 0.56677 0.56954 0.59681 0.60327 0.61108 0.62050 0.62551 0.63812 0.64152 0.64312 0.65863 0.68495 0.68958 0.69728 0.70192 0.70650 0.71374 0.72479 0.74004 0.74316 0.76080 0.77625 0.80465 0.82447 0.83052 0.84127 0.84469 0.84551 0.85290 0.86419 0.87337 0.88007 0.90885 0.91006 0.91064 0.92618 0.93602 0.95680 0.96934 0.97107 0.99602 1.00270 1.01403 1.01485 1.02589 1.05119 1.07162 1.08233 1.08535 1.09980 1.10198 1.11367 1.12591 1.14719 1.15607 1.15949 1.18061 1.18245 1.18952 1.21667 1.30315 1.30642 1.31185 1.32361 1.34728 1.36800 1.39934 1.43021 1.44831 1.48232 1.49219 1.49966 1.53595 1.55026 1.55198 1.56063 1.56171 1.56638 1.57930 1.60260 1.63142 1.64498 1.65317 1.66036 1.67618 1.69609 1.70339 1.71495 1.72355 1.74713 1.74845 1.75886 1.80204 1.82049 1.83377 1.85949 1.87813 1.88686 1.88775 1.89226 1.89372 1.91845 1.94034 1.94386 1.96451 2.00249 2.01229 2.03638 2.05393 2.06286 2.10220 2.11514 2.11959 2.14953 2.15262 2.19202 2.20288 2.21746 2.27950 2.28501 2.33518 2.34942 2.40647 2.41258 2.42540 2.43721 2.47646 2.49936 2.50255 2.52116 2.52620 2.54625 2.56319 2.57755 2.62915 2.63590 2.65706 2.67652 2.69614 2.70074 2.72541 2.73144 2.74763 2.76261 2.77262 2.79225 2.80364 2.81580 2.81869 2.83031 2.84367 2.84944 2.87742 2.88210 2.90258 2.91135 2.92298 2.94597 3.00112 3.02751 3.02794 3.03767 3.07047 3.07109 3.10660 3.15359 3.20825 3.23998 3.27829 3.29215 3.34374 3.40723 3.43495 3.45013 3.50219 3.53702 3.54935 3.57455 3.61683 3.66413 3.69013 3.78716 3.79787 3.86046 3.87400 3.88609 3.89113 3.93633 3.95979 4.03588 4.05564 4.11277 4.11460 4.19734 4.40405 4.71082 4.82041 4.93301 4.94997 4.97566 5.03650 5.09591 5.25614 5.34209 5.42129 5.69793 5.87400 23.61389 23.81571 23.88858 23.91685 23.93180 23.96596 24.06175 24.09982 24.18524 35.55825 35.71427 35.73994 49.91718 49.99500 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 O O N N N C C C C C C C C C H H H H H H H H H -0.199378 -0.460502 -0.313039 -0.333265 -0.541470 0.713955 0.799953 0.656916 -0.929404 -0.889185 -0.184179 -0.339196 0.159614 -0.146848 0.404668 0.164610 0.165520 0.169417 0.170443 0.178486 0.173122 0.173116 0.406645 -0.00000 -2.00596908e+00 -1.33297977e-01 5.64059799e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0987 -0.3388 0.0014 5.1099 -70.3466 -73.6785 -84.6194 5.6452 -0.0014 -0.0050 5.8682 2.5364 -8.4045 5.6452 -0.0014 -0.0050 45.8913 -11.9551 0.0021 -35.3237 13.6418 0.0032 24.1254 0.6043 0.0110 0.0136 -3418.8858 -475.8108 -97.9287 79.9242 -0.0541 14.9277 -0.0117 -0.0575 0.0338 -788.5798 -761.4657 -120.3657 0.0159 -0.0214 10.6322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -663.3433378 3.067E-9 3.522E-5 4.3298459,1.9187261,-6.248572,-4.2066908,0.0010196,-0.0037523 C01 [X(C9H9N3O2)] -2.0054301 0.1411748 -0.0005641 0.000121916 0.000023432 0.000003781 0.000014102 0.000053939 0.000000035 0.000024338 0.000017629 0.000003958 0.000043862 -0.000017418 -0.000019598 0.000101992 -0.000041297 -0.000002223 0.000036289 -0.000030832 0.000002324 0.000010324 0.000031539 0.000006927 -0.000088248 0.000025777 0.000003010 -0.000026499 -0.000014246 -0.000000005 -0.000029015 0.000000741 -0.000003448 0.000012947 -0.000036732 -0.000000042 -0.000003010 0.000040268 -0.000000270 -0.000152469 -0.000073051 -0.000001557 -0.000065297 0.000027176 -0.000002447 -0.000009847 -0.000010023 -0.000002068 -0.000003847 -0.000004084 -0.000000304 -0.000003611 0.000003102 0.000000519 -0.000003529 -0.000001651 -0.000000006 -0.000003591 0.000001270 0.000000157 0.000013614 -0.000000818 -0.000000219 0.000008940 -0.000001614 -0.000006992 0.000009651 -0.000001165 0.000008377 -0.000009010 0.000008060 0.000010090 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization carbendazim CONF1 water EM64L-G16RevC.01 63 C1[X(C9H9N3O2)] 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Optimization carbendazim CONF1 water 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/carbendazim/water/CONF1/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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 14 14 14 13 14 13 6 8 15 7 8 23 8 13 7 9 10 11 16 12 17 12 18 19 20 21 22 1.3621 1.4425 1.2386 1.3918 1.363 1.0121 1.3898 1.3628 1.0108 1.3238 1.353 1.4039 1.3885 1.3886 1.3964 1.0828 1.3963 1.0828 1.4029 1.0836 1.0835 1.0883 1.0913 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 13 6 6 8 7 7 8 8 3 3 7 4 4 6 3 3 4 6 6 11 7 7 12 9 9 12 10 10 11 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 8 15 15 8 23 23 13 7 9 9 6 10 10 4 5 5 11 16 16 12 17 17 12 18 18 11 19 19 2 5 5 20 21 22 21 22 22 116.3246 110.1281 128.1836 121.6883 110.3067 126.5323 123.161 118.2384 106.4359 131.9687 121.5954 106.3258 132.0768 121.5974 106.8035 130.9807 122.2158 116.9899 121.2234 121.7867 116.9706 121.2286 121.8009 121.4047 119.1979 119.3974 121.442 119.1655 119.3924 120.8348 110.1808 128.9845 105.3578 110.6724 110.673 110.104 110.1045 109.8503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 13 13 13 8 8 15 15 6 6 15 15 8 8 23 23 7 7 23 23 13 13 8 8 3 3 9 9 3 3 7 7 4 4 6 6 6 6 16 16 7 7 17 17 9 9 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 14 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 8 8 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 20 21 22 7 9 7 9 4 5 4 5 6 10 6 10 3 5 3 5 3 4 1 2 4 10 4 10 11 16 11 16 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 -0.0067 179.9926 -179.9851 61.0275 -60.997 0.0002 -179.9986 179.9903 -0.0085 0.0076 -179.9926 -179.9833 0.0166 0.0128 -179.9966 179.935 -0.0745 -0.0127 179.9874 -179.938 0.0622 -0.003 179.9969 179.9906 -0.0102 -0.0078 -179.9995 179.9912 -0.0005 -179.9996 0.0003 0.0017 -179.9984 -179.9908 0.0103 -0.0015 179.9997 -0.0009 179.9993 179.9992 -0.0006 0.0023 -179.9985 -179.9988 0.0003 -0.0012 179.9997 179.9987 -0.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00356 0.00435 0.00506 0.01202 0.01271 0.01566 0.01603 0.01679 0.01871 0.01902 0.01972 0.02365 0.02831 0.02917 0.03102 0.03221 0.03907 0.08265 0.08390 0.09174 0.10243 0.10620 0.10716 0.11874 0.12116 0.12318 0.12554 0.16227 0.18562 0.18643 0.19151 0.19286 0.20168 0.20552 0.23393 0.23904 0.25022 0.27384 0.28530 0.31986 0.32413 0.33708 0.33952 0.34537 0.35649 0.35744 0.35928 0.36069 0.36147 0.39069 0.39587 0.40634 0.42228 0.42538 0.45424 0.45939 0.46623 0.46638 0.48897 0.49899 0.53236 0.69991 0.75938 Angle between quadratic step and forces= 70.83 degrees. 1 2 0.00018330 0.00000007 0.00000008 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.57403 2.72589 2.34070 2.63011 2.57568 1.91250 2.62633 2.57524 1.91019 2.50160 2.55676 2.65291 2.62387 2.62407 2.63885 2.04621 2.63865 2.04623 2.65101 2.04764 2.04757 2.05667 2.06229 2.06228 2.03025 1.92210 2.23723 2.12386 1.92521 2.20840 2.14957 2.06365 1.85766 2.30329 2.12224 1.85573 2.30518 2.12227 1.86407 2.28604 2.13307 2.04186 2.11575 2.12558 2.04152 2.11584 2.12583 2.11891 2.08040 2.08388 2.11956 2.07983 2.08379 2.10896 1.92302 2.25120 1.83884 1.93160 1.93161 1.92168 1.92169 1.91725 -0.00012 3.14146 -3.14133 1.06513 -1.06460 0.00000 -3.14157 3.14142 -0.00015 0.00013 -3.14146 -3.14130 0.00029 0.00022 -3.14153 3.14046 -0.00130 -0.00022 3.14137 -3.14051 0.00109 -0.00005 3.14154 3.14143 -0.00018 -0.00014 -3.14158 3.14144 -0.00001 -3.14159 0.00001 0.00003 -3.14156 -3.14143 0.00018 -0.00003 3.14159 -0.00002 3.14158 3.14158 -0.00001 0.00004 -3.14157 -3.14157 0.00001 -0.00002 3.14159 3.14157 -0.00001 0.00010 -0.00004 -0.00006 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00004 0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -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 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00023 -0.00013 -0.00002 -0.00002 0.00000 0.00005 -0.00011 0.00002 0.00013 -0.00021 0.00008 0.00009 0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00010 0.00001 0.00001 0.00005 0.00003 0.00004 -0.00005 0.00000 -0.00015 0.00014 -0.00001 -0.00010 0.00011 0.00004 -0.00003 0.00005 -0.00002 -0.00002 0.00002 -0.00001 0.00005 -0.00014 0.00009 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00008 -0.00013 0.00021 0.00008 0.00012 0.00011 -0.00015 -0.00016 -0.00001 0.00011 0.00012 -0.00025 -0.00018 -0.00033 0.00000 -0.00001 0.00016 0.00014 -0.00014 -0.00014 -0.00028 -0.00028 -0.00023 -0.00006 0.00113 0.00129 0.00023 0.00023 -0.00108 -0.00107 0.00004 0.00004 0.00018 0.00019 0.00013 -0.00001 0.00015 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00015 -0.00018 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00047 -0.00023 -0.00013 -0.00002 -0.00002 0.00000 0.00005 -0.00011 0.00002 0.00013 -0.00021 0.00008 0.00009 0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00010 0.00001 0.00001 0.00005 0.00003 0.00004 -0.00005 0.00000 -0.00015 0.00014 -0.00001 -0.00010 0.00011 0.00004 -0.00003 0.00005 -0.00002 -0.00002 0.00002 -0.00001 0.00005 -0.00014 0.00009 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00008 -0.00013 0.00021 0.00008 0.00012 0.00011 -0.00015 -0.00016 -0.00001 0.00011 0.00012 -0.00025 -0.00018 -0.00033 0.00000 -0.00001 0.00016 0.00014 -0.00014 -0.00014 -0.00028 -0.00028 -0.00023 -0.00006 0.00113 0.00129 0.00023 0.00023 -0.00108 -0.00107 0.00004 0.00004 0.00018 0.00019 0.00013 -0.00001 0.00015 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00015 -0.00018 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00000 0.00002 0.00001 0.00002 0.00001 2.57449 2.72566 2.34057 2.63010 2.57565 1.91250 2.62637 2.57513 1.91021 2.50173 2.55655 2.65299 2.62395 2.62415 2.63882 2.04622 2.63862 2.04624 2.65111 2.04765 2.04758 2.05672 2.06232 2.06232 2.03020 1.92210 2.23708 2.12400 1.92520 2.20831 2.14967 2.06369 1.85763 2.30334 2.12222 1.85572 2.30520 2.12227 1.86413 2.28590 2.13316 2.04187 2.11577 2.12555 2.04153 2.11585 2.12580 2.11892 2.08041 2.08386 2.11957 2.07985 2.08377 2.10888 1.92289 2.25142 1.83892 1.93172 1.93172 1.92153 1.92153 1.91724 -0.00000 3.14159 -3.14158 1.06496 -1.06493 0.00001 -3.14158 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 -0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14158 -3.14158 0.00001 -0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 -3.14159 -3.14158 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.000830 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.505423e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 14 14 14 13 14 13 6 8 15 7 8 23 8 13 7 9 10 11 16 12 17 12 18 19 20 21 22 1.3621 1.4425 1.2386 1.3918 1.363 1.0121 1.3898 1.3628 1.0108 1.3238 1.353 1.4039 1.3885 1.3886 1.3964 1.0828 1.3963 1.0828 1.4029 1.0836 1.0835 1.0883 1.0913 1.0913 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 8 7 7 8 8 3 3 7 4 4 6 3 3 4 6 6 11 7 7 12 9 9 12 10 10 11 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 8 15 15 8 23 23 13 7 9 9 6 10 10 4 5 5 11 16 16 12 17 17 12 18 18 11 19 19 2 5 5 20 21 22 21 22 22 116.3246 110.1281 128.1836 121.6883 110.3067 126.5323 123.161 118.2384 106.4359 131.9687 121.5954 106.3258 132.0768 121.5974 106.8035 130.9807 122.2158 116.9899 121.2234 121.7867 116.9706 121.2286 121.8009 121.4047 119.1979 119.3974 121.442 119.1655 119.3924 120.8348 110.1808 128.9845 105.3578 110.6724 110.673 110.104 110.1045 109.8503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 8 8 15 15 6 6 15 15 8 8 23 23 7 7 23 23 13 13 8 8 3 3 9 9 3 3 7 7 4 4 6 6 6 6 16 16 7 7 17 17 9 9 18 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 13 13 14 14 14 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 8 8 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 20 21 22 7 9 7 9 4 5 4 5 6 10 6 10 3 5 3 5 3 4 1 2 4 10 4 10 11 16 11 16 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 -0.0067 179.9926 -179.9851 61.0275 -60.997 0.0002 -179.9986 179.9903 -0.0085 0.0076 180.0074 -179.9833 0.0166 0.0128 180.0034 179.935 -0.0745 -0.0127 -180.0126 -179.938 0.0622 -0.003 179.9969 -180.0094 -0.0102 -0.0078 -179.9995 179.9912 -0.0005 180.0004 0.0003 0.0017 -179.9984 -179.9908 0.0103 -0.0015 -180.0003 -0.0009 -180.0007 -180.0008 -0.0006 0.0023 180.0015 -179.9988 0.0003 -0.0012 179.9997 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 376 A 362 A 362 576 376 50 50 841.1150504675 23 23 23 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 -0.0167825593 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.262559 0.000000 4.206558 2.712795 0.000000 4.577560 4.128803 2.188328 0.000000 2.226536 2.339528 2.444732 2.352232 0.000000 5.526904 4.095845 1.391796 2.235897 3.558502 0.000000 5.712745 4.794950 2.239106 1.389792 3.518448 1.403861 0.000000 3.460556 2.766053 1.362990 1.362758 1.323790 2.258414 2.259027 0.000000 6.744339 5.050570 2.539609 3.562696 4.894794 1.388490 2.437461 3.623019 0.000000 7.052728 6.177933 3.565854 2.538944 4.835564 2.437580 1.388599 3.623898 2.858867 0.000000 7.901261 6.363320 3.730213 4.119384 5.896013 2.374403 2.758167 4.575237 1.396421 2.441572 0.000000 8.032002 6.833715 4.121489 3.728500 5.871675 2.757852 2.374158 4.575266 2.441219 1.396314 1.402853 0.000000 1.362116 1.238644 2.862440 3.568905 1.352979 4.210231 4.543228 2.297352 5.393664 5.918493 6.579804 6.797285 0.000000 1.442478 2.646630 5.153872 5.894374 3.558328 6.535477 6.925148 4.672938 7.625890 8.296808 8.881936 9.172003 2.383008 0.000000 4.029516 2.104253 1.012052 3.150879 2.766220 2.168606 3.227795 2.081153 2.955453 4.513893 4.296712 4.916416 2.679501 4.723652 0.000000 6.931711 4.991190 2.882574 4.392199 5.327303 2.158493 3.422361 4.164758 1.082806 3.941656 2.171505 3.429717 5.570966 7.633444 2.924616 0.000000 7.451623 6.867282 4.395600 2.883263 5.231386 3.422511 2.158657 4.166117 3.941669 1.082819 3.430057 2.171565 6.439719 8.777511 5.386249 5.024446 0.000000 8.858804 7.192302 4.655490 5.201285 6.915208 3.360800 3.841561 5.602613 2.144849 3.413467 1.083564 2.152769 7.517851 9.769772 5.092077 2.495521 4.315138 0.000000 9.063166 7.914786 5.203367 4.654000 6.878697 3.841212 3.360392 5.602646 3.413188 2.144374 2.152684 1.083526 7.850679 10.230149 5.997293 4.314916 2.495100 2.466518 0.000000 2.024054 3.705208 6.103630 6.598713 4.249713 7.465204 7.730387 5.473463 8.611780 9.075805 9.830922 10.033377 3.256613 1.088341 5.750642 8.671883 9.467121 10.749537 11.073549 0.000000 2.093602 2.649084 5.217963 6.170862 3.924531 6.593390 7.101522 4.906285 7.595092 8.476901 8.886204 9.268975 2.690528 1.091314 4.683869 7.515390 9.021599 9.726401 10.335433 1.786604 0.000000 2.093606 2.648768 5.217784 6.170648 3.924334 6.593249 7.101385 4.906085 7.594969 8.476784 8.886102 9.268876 2.690318 1.091311 4.683622 7.515263 9.021485 9.726310 10.335347 1.786606 1.786265 0.000000 4.746815 4.755517 3.156187 1.010831 2.635660 3.218231 2.150778 2.094248 4.500731 2.930208 4.897384 4.272592 3.975197 6.150087 4.077054 5.376298 2.897222 5.978000 5.065863 6.715971 6.512798 6.512831 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7234971 0.3212718 0.2878989 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= 362 RedAO= T EigKep= 1.28D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 8.32D-07 NBFU= 361 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= 376 376 376 376 376 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -663.343337835043 -663.343337835 1 6.606516094673e+02 -3.230567537624e+03 1.065467716351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324330894 LenY= 11324189077 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 7114 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2185278957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 65703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.16D-14 1.39D-09 XBig12= 2.73D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.16D-14 1.39D-09 XBig12= 3.32D+01 9.47D-01. 69 vectors produced by pass 2 Test12= 2.16D-14 1.39D-09 XBig12= 2.07D-01 5.47D-02. 69 vectors produced by pass 3 Test12= 2.16D-14 1.39D-09 XBig12= 9.00D-04 4.07D-03. 69 vectors produced by pass 4 Test12= 2.16D-14 1.39D-09 XBig12= 2.17D-06 1.50D-04. 63 vectors produced by pass 5 Test12= 2.16D-14 1.39D-09 XBig12= 4.01D-09 6.68D-06. 30 vectors produced by pass 6 Test12= 2.16D-14 1.39D-09 XBig12= 5.51D-12 3.89D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.39D-09 XBig12= 6.96D-15 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 441 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.791 -3.719 197.330 0.004 -0.013 107.953 302.267 -5.372 222.844 0.004 -0.015 113.212 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6686.700S Tue Mar 15 14:12:54 2022 -19.16475 -19.10882 -14.37518 -14.37409 -14.30413 -10.32227 -10.30621 -10.22819 -10.22763 -10.21414 -10.18592 -10.18582 -10.17953 -10.17895 -1.10851 -1.05968 -1.01559 -0.92490 -0.92267 -0.85856 -0.76166 -0.75948 -0.72132 -0.67128 -0.64765 -0.63078 -0.58696 -0.54989 -0.54026 -0.52197 -0.51407 -0.49381 -0.48252 -0.47331 -0.45977 -0.44925 -0.44851 -0.42992 -0.41028 -0.38000 -0.36858 -0.36636 -0.36314 -0.34635 -0.32954 -0.31078 -0.29907 -0.27673 -0.25215 -0.22513 -0.03765 -0.00430 0.00052 0.00279 0.01560 0.02392 0.03001 0.03936 0.04448 0.04574 0.05054 0.05729 0.05937 0.06985 0.07677 0.08109 0.08142 0.08563 0.08872 0.10682 0.11373 0.11766 0.12349 0.12886 0.13337 0.13837 0.14228 0.15227 0.15259 0.15483 0.15794 0.16127 0.17329 0.17451 0.17735 0.18112 0.18683 0.18902 0.19427 0.19634 0.19903 0.21096 0.21374 0.21528 0.21655 0.22183 0.22325 0.22377 0.22771 0.23903 0.24351 0.24641 0.25420 0.25941 0.26107 0.26902 0.27248 0.27875 0.28736 0.28912 0.29082 0.30044 0.30358 0.30364 0.31832 0.32650 0.32809 0.33704 0.35150 0.35935 0.36615 0.37406 0.38439 0.39430 0.40005 0.41207 0.43130 0.43982 0.44118 0.45569 0.48790 0.50693 0.50845 0.51911 0.53240 0.53583 0.53691 0.54010 0.54659 0.55567 0.56677 0.56954 0.59681 0.60327 0.61108 0.62050 0.62551 0.63812 0.64152 0.64312 0.65863 0.68495 0.68958 0.69728 0.70192 0.70650 0.71374 0.72479 0.74004 0.74316 0.76080 0.77625 0.80465 0.82447 0.83052 0.84127 0.84469 0.84551 0.85290 0.86419 0.87337 0.88007 0.90885 0.91006 0.91064 0.92618 0.93602 0.95680 0.96934 0.97107 0.99602 1.00270 1.01403 1.01485 1.02589 1.05119 1.07162 1.08233 1.08535 1.09980 1.10198 1.11367 1.12591 1.14719 1.15607 1.15949 1.18061 1.18245 1.18952 1.21667 1.30315 1.30642 1.31185 1.32361 1.34728 1.36800 1.39934 1.43021 1.44831 1.48232 1.49219 1.49966 1.53595 1.55026 1.55198 1.56063 1.56171 1.56638 1.57930 1.60260 1.63142 1.64498 1.65317 1.66036 1.67618 1.69609 1.70339 1.71495 1.72355 1.74713 1.74845 1.75886 1.80204 1.82049 1.83377 1.85949 1.87813 1.88686 1.88775 1.89226 1.89372 1.91845 1.94034 1.94386 1.96451 2.00249 2.01229 2.03638 2.05393 2.06286 2.10220 2.11514 2.11959 2.14953 2.15262 2.19202 2.20288 2.21746 2.27950 2.28501 2.33518 2.34942 2.40647 2.41258 2.42540 2.43721 2.47646 2.49936 2.50255 2.52116 2.52620 2.54625 2.56319 2.57755 2.62915 2.63590 2.65706 2.67652 2.69614 2.70074 2.72541 2.73144 2.74763 2.76261 2.77262 2.79225 2.80364 2.81580 2.81869 2.83031 2.84367 2.84944 2.87742 2.88210 2.90258 2.91135 2.92298 2.94597 3.00112 3.02751 3.02794 3.03767 3.07047 3.07109 3.10660 3.15359 3.20825 3.23998 3.27829 3.29215 3.34374 3.40723 3.43495 3.45013 3.50219 3.53702 3.54935 3.57455 3.61683 3.66413 3.69013 3.78716 3.79787 3.86046 3.87400 3.88609 3.89113 3.93633 3.95979 4.03588 4.05564 4.11277 4.11460 4.19734 4.40405 4.71082 4.82041 4.93301 4.94997 4.97566 5.03650 5.09591 5.25614 5.34209 5.42129 5.69793 5.87400 23.61389 23.81571 23.88858 23.91685 23.93180 23.96596 24.06175 24.09982 24.18524 35.55825 35.71427 35.73994 49.91718 49.99500 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 O O N N N C C C C C C C C C H H H H H H H H H -0.199378 -0.460502 -0.313039 -0.333265 -0.541470 0.713955 0.799953 0.656916 -0.929404 -0.889185 -0.184179 -0.339196 0.159614 -0.146848 0.404668 0.164610 0.165520 0.169417 0.170443 0.178486 0.173122 0.173116 0.406645 -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 O O N N N C C C C C C C C C -0.199378 -0.460502 0.091629 0.073380 -0.541470 0.713955 0.799953 0.656916 -0.764794 -0.723665 -0.014761 -0.168753 0.159614 0.377876 -0.00000 -2.00596924e+00 -1.33297911e-01 5.64078033e-04 3.13790762e+02 -3.71894485e+00 1.97330361e+02 4.26165491e-03 -1.30469165e-02 1.07953093e+02 -7.6846 -7.3936 -0.0010 0.0001 0.0010 9.3406 54.4597 69.3908 109.9381 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2692 69.3778 109.9092 121.9059 190.0683 217.4882 249.9620 274.5179 312.6697 334.4194 391.0113 430.7306 456.9710 499.1299 565.5115 568.5646 585.8301 631.9001 727.0925 732.1069 747.4589 749.6962 752.7999 793.2167 859.8635 862.4098 900.2759 943.7315 945.2945 986.8316 1017.4094 1031.5146 1077.7299 1124.9431 1171.2814 1172.3686 1191.1249 1207.6087 1224.2457 1256.4713 1274.2328 1344.2808 1365.6344 1411.0751 1420.9063 1474.1195 1476.9480 1482.2888 1495.4065 1514.5617 1573.1150 1624.3036 1651.7339 1662.3044 3047.4772 3123.5127 3154.3835 3178.7113 3190.6735 3202.2261 3205.8585 3579.6949 3619.1792 5.0481 5.8805 4.8313 3.7441 1.9908 1.8649 5.0987 4.6858 6.9819 6.9263 5.3152 2.6321 1.2237 4.6699 6.8054 1.4212 2.0108 6.6394 6.3756 4.4265 6.8542 4.4678 1.4859 11.7382 1.3772 3.6596 5.3985 6.6715 1.3672 1.2722 3.7909 2.6724 5.2093 1.5386 1.1252 1.2721 2.0071 1.4582 2.2629 1.8122 3.0278 4.7513 1.7840 4.2230 6.0735 1.2120 1.0432 1.0570 2.8991 2.9418 6.9459 8.1381 6.0389 7.1727 1.0300 1.1084 1.1060 1.0875 1.0910 1.0947 1.0972 1.0819 1.0827 0.0088 0.0167 0.0344 0.0328 0.0424 0.0520 0.1877 0.2081 0.4022 0.4564 0.4788 0.2877 0.1506 0.6855 1.2823 0.2707 0.4066 1.5620 1.9859 1.3978 2.2562 1.4795 0.4961 4.3515 0.5999 1.6037 2.5779 3.5008 0.7198 0.7299 2.3120 1.6753 3.5649 1.1472 0.9095 1.0301 1.6778 1.2529 1.9983 1.6856 2.8965 5.0587 1.9603 4.9542 7.2247 1.5517 1.3408 1.3684 3.8198 3.9759 10.1274 12.6505 9.7071 11.6776 5.6361 6.3715 6.4839 6.4741 6.5441 6.6140 6.6437 8.1686 8.3553 4.3054 0.1779 1.3977 6.4455 1.2482 3.5104 0.2013 9.3491 33.8597 3.0146 17.3176 2.2063 79.8848 17.8633 11.7138 232.5550 77.5054 7.5398 28.7438 20.0241 5.9837 7.2265 125.8401 62.0122 0.0505 2.6304 6.0594 130.5335 4.5198 0.0004 0.0715 48.0103 782.8192 11.6456 24.2874 1.0940 414.6194 165.0279 244.8608 381.8759 635.0336 177.5180 46.0341 92.3875 170.3830 149.7659 16.7568 12.4184 165.2122 10.8837 1911.7241 1175.9623 271.8447 35.8725 49.3807 34.9648 22.6058 1.8266 11.6217 8.2182 4.5875 349.7156 240.2234 -0.00 0.00 0.15 0.00 -0.00 -0.18 0.00 -0.00 -0.18 -0.00 -0.00 -0.12 -0.00 -0.00 -0.14 0.00 -0.00 -0.08 0.00 -0.00 -0.04 0.00 -0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 0.20 -0.00 -0.00 -0.07 -0.00 0.00 0.32 0.00 -0.00 -0.19 0.00 -0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.23 0.00 0.00 0.32 -0.00 0.00 0.47 -0.14 0.01 0.31 0.14 -0.01 0.31 0.00 0.00 -0.04 0.00 -0.00 -0.20 -0.00 0.00 0.40 0.00 -0.00 -0.19 -0.00 -0.00 0.03 0.00 -0.00 -0.12 0.00 -0.00 -0.12 0.00 0.00 0.03 0.00 -0.00 -0.08 0.00 -0.00 -0.18 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 0.14 -0.00 0.00 0.05 -0.00 0.00 0.04 0.00 -0.00 -0.18 0.00 -0.00 -0.31 -0.00 0.00 0.31 0.00 0.00 -0.08 0.00 0.00 0.25 0.00 0.00 -0.21 0.04 -0.29 0.24 -0.04 0.29 0.24 -0.00 0.00 0.15 0.01 0.10 0.00 -0.18 -0.07 0.00 0.07 -0.14 0.00 -0.03 -0.11 -0.00 0.02 -0.14 0.00 0.08 -0.06 0.00 -0.00 -0.04 -0.00 0.01 -0.16 0.00 0.16 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-0.000036739 -0.000000042 -0.000003010 0.000040273 -0.000000270 -0.000152463 -0.000073042 -0.000001558 -0.000065291 0.000027175 -0.000002447 -0.000009849 -0.000010020 -0.000002068 -0.000003848 -0.000004084 -0.000000304 -0.000003612 0.000003103 0.000000519 -0.000003530 -0.000001652 -0.000000006 -0.000003592 0.000001270 0.000000157 0.000013610 -0.000000819 -0.000000219 0.000008939 -0.000001612 -0.000006990 0.000009650 -0.000001163 0.000008376 -0.000009011 0.000008058 0.000010090 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C9H9N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/carbendazim #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction carbendazim CONF1 water 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 376 A 362 A 362 576 376 50 50 841.1150504675 23 23 23 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 -0.0167825593 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.262559 0.000000 4.206558 2.712795 0.000000 4.577560 4.128803 2.188328 0.000000 2.226536 2.339528 2.444732 2.352232 0.000000 5.526904 4.095845 1.391796 2.235897 3.558502 0.000000 5.712745 4.794950 2.239106 1.389792 3.518448 1.403861 0.000000 3.460556 2.766053 1.362990 1.362758 1.323790 2.258414 2.259027 0.000000 6.744339 5.050570 2.539609 3.562696 4.894794 1.388490 2.437461 3.623019 0.000000 7.052728 6.177933 3.565854 2.538944 4.835564 2.437580 1.388599 3.623898 2.858867 0.000000 7.901261 6.363320 3.730213 4.119384 5.896013 2.374403 2.758167 4.575237 1.396421 2.441572 0.000000 8.032002 6.833715 4.121489 3.728500 5.871675 2.757852 2.374158 4.575266 2.441219 1.396314 1.402853 0.000000 1.362116 1.238644 2.862440 3.568905 1.352979 4.210231 4.543228 2.297352 5.393664 5.918493 6.579804 6.797285 0.000000 1.442478 2.646630 5.153872 5.894374 3.558328 6.535477 6.925148 4.672938 7.625890 8.296808 8.881936 9.172003 2.383008 0.000000 4.029516 2.104253 1.012052 3.150879 2.766220 2.168606 3.227795 2.081153 2.955453 4.513893 4.296712 4.916416 2.679501 4.723652 0.000000 6.931711 4.991190 2.882574 4.392199 5.327303 2.158493 3.422361 4.164758 1.082806 3.941656 2.171505 3.429717 5.570966 7.633444 2.924616 0.000000 7.451623 6.867282 4.395600 2.883263 5.231386 3.422511 2.158657 4.166117 3.941669 1.082819 3.430057 2.171565 6.439719 8.777511 5.386249 5.024446 0.000000 8.858804 7.192302 4.655490 5.201285 6.915208 3.360800 3.841561 5.602613 2.144849 3.413467 1.083564 2.152769 7.517851 9.769772 5.092077 2.495521 4.315138 0.000000 9.063166 7.914786 5.203367 4.654000 6.878697 3.841212 3.360392 5.602646 3.413188 2.144374 2.152684 1.083526 7.850679 10.230149 5.997293 4.314916 2.495100 2.466518 0.000000 2.024054 3.705208 6.103630 6.598713 4.249713 7.465204 7.730387 5.473463 8.611780 9.075805 9.830922 10.033377 3.256613 1.088341 5.750642 8.671883 9.467121 10.749537 11.073549 0.000000 2.093602 2.649084 5.217963 6.170862 3.924531 6.593390 7.101522 4.906285 7.595092 8.476901 8.886204 9.268975 2.690528 1.091314 4.683869 7.515390 9.021599 9.726401 10.335433 1.786604 0.000000 2.093606 2.648768 5.217784 6.170648 3.924334 6.593249 7.101385 4.906085 7.594969 8.476784 8.886102 9.268876 2.690318 1.091311 4.683622 7.515263 9.021485 9.726310 10.335347 1.786606 1.786265 0.000000 4.746815 4.755517 3.156187 1.010831 2.635660 3.218231 2.150778 2.094248 4.500731 2.930208 4.897384 4.272592 3.975197 6.150087 4.077054 5.376298 2.897222 5.978000 5.065863 6.715971 6.512798 6.512831 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7234971 0.3212718 0.2878989 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= 362 RedAO= T EigKep= 1.28D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 8.32D-07 NBFU= 361 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= 376 376 376 376 376 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -663.343337835078 -663.343337835 1 6.606516093975e+02 -3.230567537207e+03 1.065467716004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324330894 LenY= 11324189077 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. PT96.100S Tue Mar 15 14:13:07 2022 -19.16475 -19.10882 -14.37518 -14.37409 -14.30412 -10.32227 -10.30621 -10.22819 -10.22763 -10.21414 -10.18592 -10.18582 -10.17953 -10.17895 -1.10851 -1.05968 -1.01559 -0.92490 -0.92267 -0.85856 -0.76166 -0.75948 -0.72132 -0.67128 -0.64765 -0.63078 -0.58696 -0.54989 -0.54026 -0.52197 -0.51407 -0.49381 -0.48252 -0.47331 -0.45977 -0.44925 -0.44851 -0.42992 -0.41028 -0.38000 -0.36858 -0.36636 -0.36314 -0.34635 -0.32954 -0.31078 -0.29907 -0.27673 -0.25215 -0.22513 -0.03765 -0.00430 0.00052 0.00279 0.01560 0.02392 0.03001 0.03936 0.04448 0.04574 0.05054 0.05729 0.05937 0.06985 0.07677 0.08109 0.08142 0.08563 0.08872 0.10682 0.11373 0.11766 0.12349 0.12886 0.13337 0.13837 0.14228 0.15227 0.15259 0.15483 0.15794 0.16127 0.17329 0.17451 0.17735 0.18112 0.18683 0.18902 0.19427 0.19634 0.19903 0.21096 0.21374 0.21528 0.21655 0.22183 0.22325 0.22377 0.22771 0.23903 0.24351 0.24641 0.25420 0.25941 0.26107 0.26902 0.27248 0.27875 0.28736 0.28912 0.29082 0.30044 0.30358 0.30364 0.31832 0.32650 0.32809 0.33704 0.35150 0.35935 0.36615 0.37406 0.38439 0.39430 0.40005 0.41207 0.43130 0.43982 0.44118 0.45569 0.48790 0.50693 0.50845 0.51911 0.53240 0.53583 0.53691 0.54010 0.54659 0.55567 0.56677 0.56954 0.59681 0.60327 0.61108 0.62050 0.62551 0.63812 0.64152 0.64312 0.65863 0.68495 0.68958 0.69728 0.70192 0.70650 0.71374 0.72479 0.74004 0.74316 0.76080 0.77625 0.80465 0.82447 0.83052 0.84127 0.84469 0.84551 0.85290 0.86419 0.87337 0.88007 0.90885 0.91006 0.91064 0.92618 0.93602 0.95680 0.96934 0.97107 0.99602 1.00270 1.01403 1.01485 1.02589 1.05119 1.07162 1.08233 1.08535 1.09980 1.10198 1.11367 1.12591 1.14719 1.15607 1.15949 1.18061 1.18245 1.18952 1.21667 1.30315 1.30642 1.31185 1.32361 1.34728 1.36800 1.39934 1.43021 1.44831 1.48232 1.49219 1.49966 1.53595 1.55026 1.55198 1.56063 1.56171 1.56638 1.57930 1.60260 1.63142 1.64498 1.65317 1.66036 1.67618 1.69609 1.70339 1.71495 1.72355 1.74713 1.74845 1.75886 1.80204 1.82049 1.83377 1.85949 1.87813 1.88686 1.88775 1.89226 1.89372 1.91845 1.94034 1.94386 1.96451 2.00249 2.01229 2.03638 2.05393 2.06286 2.10220 2.11514 2.11959 2.14953 2.15262 2.19202 2.20288 2.21746 2.27950 2.28501 2.33518 2.34942 2.40647 2.41258 2.42540 2.43721 2.47646 2.49936 2.50255 2.52116 2.52620 2.54625 2.56319 2.57755 2.62915 2.63590 2.65706 2.67652 2.69614 2.70074 2.72541 2.73144 2.74763 2.76261 2.77262 2.79225 2.80364 2.81580 2.81869 2.83031 2.84367 2.84944 2.87742 2.88210 2.90258 2.91135 2.92298 2.94597 3.00112 3.02751 3.02794 3.03767 3.07047 3.07109 3.10660 3.15359 3.20825 3.23998 3.27829 3.29215 3.34374 3.40723 3.43495 3.45013 3.50219 3.53702 3.54935 3.57455 3.61683 3.66413 3.69013 3.78716 3.79787 3.86046 3.87400 3.88609 3.89113 3.93633 3.95979 4.03588 4.05564 4.11277 4.11460 4.19734 4.40405 4.71082 4.82041 4.93301 4.94997 4.97566 5.03650 5.09591 5.25614 5.34209 5.42129 5.69793 5.87400 23.61389 23.81571 23.88858 23.91685 23.93180 23.96596 24.06175 24.09982 24.18524 35.55825 35.71427 35.73994 49.91718 49.99500 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 O O N N N C C C C C C C C C H H H H H H H H H -0.199378 -0.460502 -0.313039 -0.333265 -0.541470 0.713955 0.799953 0.656916 -0.929404 -0.889185 -0.184179 -0.339196 0.159614 -0.146848 0.404668 0.164610 0.165520 0.169417 0.170443 0.178486 0.173122 0.173116 0.406645 -0.00000 -5.0987 -0.3388 0.0014 5.1099 -70.3466 -73.6785 -84.6194 5.6452 -0.0014 -0.0050 5.8682 2.5364 -8.4045 5.6452 -0.0014 -0.0050 45.8913 -11.9551 0.0021 -35.3237 13.6418 0.0032 24.1254 0.6043 0.0110 0.0136 -3418.8857 -475.8108 -97.9287 79.9242 -0.0541 14.9277 -0.0117 -0.0575 0.0338 -788.5797 -761.4657 -120.3657 0.0159 -0.0214 10.6322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 15-Mar-2022 0 Wavefunction carbendazim CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-663.3433378 RMSD=3.649e-09 Dipole=-2.0054303,0.1411749,-0.0005641 Quadrupole=4.3298473,1.9187255,-6.2485728,-4.2066901,0.0010196,-0.0037523 PG=C01 [X(C9H9N3O2)] 0 3.8370199854 0.5407686458 -0.0003638922 0 2.4705599349 -1.2625503291 0.0003341552 0 -0.182907071 -0.6983085688 0.0002386974 0 -0.651494874 1.439260992 0.0001346001 0 1.6440862151 0.926132586 -0.0000369615 0 -1.5711373577 -0.5987513008 0.0001856982 0 -1.871014849 0.7727070688 0.0000027217 0 0.3764665477 0.544608248 0.0001023496 0 -2.5711226255 -1.5620443069 0.0003000143 0 -3.181868449 1.2308229799 -0.0000837679 0 -3.8908226004 -1.1055538106 0.0001875122 0 -4.1902457108 0.2649723068 -0.0000126826 0 2.600603755 -0.0307516972 0.000006502 0 4.9601373536 -0.3644103564 -0.0001981052 0 0.3842200926 -1.5365303298 0.0004962148 0 -2.3329622263 -2.618334226 0.0004669206 0 -3.4063543284 2.290116698 -0.0002195681 0 -4.699584191 -1.8266750976 0.0002587997 0 -5.2260477198 0.5830029127 -0.0001009197 0 5.843128838 0.2718381646 -0.0002710402 0 4.9496195737 -0.9915681699 -0.8932432432 0 4.9495735703 -0.9913125499 0.8930217366 0 -0.513040999 2.4405650147 -0.0008631376 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C9H9N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/carbendazim #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 carbendazim CONF1 water 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 376 A 362 A 362 576 376 50 50 841.1150504675 23 23 23 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 -0.0167825593 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.262559 0.000000 4.206558 2.712795 0.000000 4.577560 4.128803 2.188328 0.000000 2.226536 2.339528 2.444732 2.352232 0.000000 5.526904 4.095845 1.391796 2.235897 3.558502 0.000000 5.712745 4.794950 2.239106 1.389792 3.518448 1.403861 0.000000 3.460556 2.766053 1.362990 1.362758 1.323790 2.258414 2.259027 0.000000 6.744339 5.050570 2.539609 3.562696 4.894794 1.388490 2.437461 3.623019 0.000000 7.052728 6.177933 3.565854 2.538944 4.835564 2.437580 1.388599 3.623898 2.858867 0.000000 7.901261 6.363320 3.730213 4.119384 5.896013 2.374403 2.758167 4.575237 1.396421 2.441572 0.000000 8.032002 6.833715 4.121489 3.728500 5.871675 2.757852 2.374158 4.575266 2.441219 1.396314 1.402853 0.000000 1.362116 1.238644 2.862440 3.568905 1.352979 4.210231 4.543228 2.297352 5.393664 5.918493 6.579804 6.797285 0.000000 1.442478 2.646630 5.153872 5.894374 3.558328 6.535477 6.925148 4.672938 7.625890 8.296808 8.881936 9.172003 2.383008 0.000000 4.029516 2.104253 1.012052 3.150879 2.766220 2.168606 3.227795 2.081153 2.955453 4.513893 4.296712 4.916416 2.679501 4.723652 0.000000 6.931711 4.991190 2.882574 4.392199 5.327303 2.158493 3.422361 4.164758 1.082806 3.941656 2.171505 3.429717 5.570966 7.633444 2.924616 0.000000 7.451623 6.867282 4.395600 2.883263 5.231386 3.422511 2.158657 4.166117 3.941669 1.082819 3.430057 2.171565 6.439719 8.777511 5.386249 5.024446 0.000000 8.858804 7.192302 4.655490 5.201285 6.915208 3.360800 3.841561 5.602613 2.144849 3.413467 1.083564 2.152769 7.517851 9.769772 5.092077 2.495521 4.315138 0.000000 9.063166 7.914786 5.203367 4.654000 6.878697 3.841212 3.360392 5.602646 3.413188 2.144374 2.152684 1.083526 7.850679 10.230149 5.997293 4.314916 2.495100 2.466518 0.000000 2.024054 3.705208 6.103630 6.598713 4.249713 7.465204 7.730387 5.473463 8.611780 9.075805 9.830922 10.033377 3.256613 1.088341 5.750642 8.671883 9.467121 10.749537 11.073549 0.000000 2.093602 2.649084 5.217963 6.170862 3.924531 6.593390 7.101522 4.906285 7.595092 8.476901 8.886204 9.268975 2.690528 1.091314 4.683869 7.515390 9.021599 9.726401 10.335433 1.786604 0.000000 2.093606 2.648768 5.217784 6.170648 3.924334 6.593249 7.101385 4.906085 7.594969 8.476784 8.886102 9.268876 2.690318 1.091311 4.683622 7.515263 9.021485 9.726310 10.335347 1.786606 1.786265 0.000000 4.746815 4.755517 3.156187 1.010831 2.635660 3.218231 2.150778 2.094248 4.500731 2.930208 4.897384 4.272592 3.975197 6.150087 4.077054 5.376298 2.897222 5.978000 5.065863 6.715971 6.512798 6.512831 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7234971 0.3212718 0.2878989 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= 362 RedAO= T EigKep= 1.28D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 8.32D-07 NBFU= 361 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= 376 376 376 376 376 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -663.343337835078 -663.343337835 1 6.606516093975e+02 -3.230567537207e+03 1.065467716004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324330894 LenY= 11324189077 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 4.5161 274.54 0.6362 0.000 49 52 0.15884 50 51 0.68546 -663.177375794 2 Singlet-A 5.1866 239.05 0.0105 0.000 49 51 0.55315 50 52 -0.43138 3 Singlet-A 5.3556 231.50 0.0001 0.000 48 51 0.65506 48 53 -0.25370 4 Singlet-A 5.4215 228.69 0.0001 0.000 50 54 0.69609 5 Singlet-A 5.4227 228.64 0.3141 0.000 49 52 0.27708 50 53 0.63154 6 Singlet-A 5.7908 214.11 0.2086 0.000 49 51 0.40414 49 53 -0.15609 50 52 0.53362 7 Singlet-A 5.8851 210.68 0.0083 0.000 50 55 0.69137 8 Singlet-A 6.0840 203.79 0.3967 0.000 47 51 -0.43848 49 52 0.47121 50 51 -0.10346 50 53 -0.25579 9 Singlet-A 6.0941 203.45 0.0010 0.000 49 54 0.28276 50 56 0.60408 50 57 -0.18214 10 Singlet-A 6.1906 200.28 0.0002 0.000 49 54 0.60388 49 55 -0.19032 50 56 -0.29272 PT3852.700S Tue Mar 15 14:21:10 2022 -19.16475 -19.10882 -14.37518 -14.37409 -14.30412 -10.32227 -10.30621 -10.22819 -10.22763 -10.21414 -10.18592 -10.18582 -10.17953 -10.17895 -1.10851 -1.05968 -1.01559 -0.92490 -0.92267 -0.85856 -0.76166 -0.75948 -0.72132 -0.67128 -0.64765 -0.63078 -0.58696 -0.54989 -0.54026 -0.52197 -0.51407 -0.49381 -0.48252 -0.47331 -0.45977 -0.44925 -0.44851 -0.42992 -0.41028 -0.38000 -0.36858 -0.36636 -0.36314 -0.34635 -0.32954 -0.31078 -0.29907 -0.27673 -0.25215 -0.22513 -0.03765 -0.00430 0.00052 0.00279 0.01560 0.02392 0.03001 0.03936 0.04448 0.04574 0.05054 0.05729 0.05937 0.06985 0.07677 0.08109 0.08142 0.08563 0.08872 0.10682 0.11373 0.11766 0.12349 0.12886 0.13337 0.13837 0.14228 0.15227 0.15259 0.15483 0.15794 0.16127 0.17329 0.17451 0.17735 0.18112 0.18683 0.18902 0.19427 0.19634 0.19903 0.21096 0.21374 0.21528 0.21655 0.22183 0.22325 0.22377 0.22771 0.23903 0.24351 0.24641 0.25420 0.25941 0.26107 0.26902 0.27248 0.27875 0.28736 0.28912 0.29082 0.30044 0.30358 0.30364 0.31832 0.32650 0.32809 0.33704 0.35150 0.35935 0.36615 0.37406 0.38439 0.39430 0.40005 0.41207 0.43130 0.43982 0.44118 0.45569 0.48790 0.50693 0.50845 0.51911 0.53240 0.53583 0.53691 0.54010 0.54659 0.55567 0.56677 0.56954 0.59681 0.60327 0.61108 0.62050 0.62551 0.63812 0.64152 0.64312 0.65863 0.68495 0.68958 0.69728 0.70192 0.70650 0.71374 0.72479 0.74004 0.74316 0.76080 0.77625 0.80465 0.82447 0.83052 0.84127 0.84469 0.84551 0.85290 0.86419 0.87337 0.88007 0.90885 0.91006 0.91064 0.92618 0.93602 0.95680 0.96934 0.97107 0.99602 1.00270 1.01403 1.01485 1.02589 1.05119 1.07162 1.08233 1.08535 1.09980 1.10198 1.11367 1.12591 1.14719 1.15607 1.15949 1.18061 1.18245 1.18952 1.21667 1.30315 1.30642 1.31185 1.32361 1.34728 1.36800 1.39934 1.43021 1.44831 1.48232 1.49219 1.49966 1.53595 1.55026 1.55198 1.56063 1.56171 1.56638 1.57930 1.60260 1.63142 1.64498 1.65317 1.66036 1.67618 1.69609 1.70339 1.71495 1.72355 1.74713 1.74845 1.75886 1.80204 1.82049 1.83377 1.85949 1.87813 1.88686 1.88775 1.89226 1.89372 1.91845 1.94034 1.94386 1.96451 2.00249 2.01229 2.03638 2.05393 2.06286 2.10220 2.11514 2.11959 2.14953 2.15262 2.19202 2.20288 2.21746 2.27950 2.28501 2.33518 2.34942 2.40647 2.41258 2.42540 2.43721 2.47646 2.49936 2.50255 2.52116 2.52620 2.54625 2.56319 2.57755 2.62915 2.63590 2.65706 2.67652 2.69614 2.70074 2.72541 2.73144 2.74763 2.76261 2.77262 2.79225 2.80364 2.81580 2.81869 2.83031 2.84367 2.84944 2.87742 2.88210 2.90258 2.91135 2.92298 2.94597 3.00112 3.02751 3.02794 3.03767 3.07047 3.07109 3.10660 3.15359 3.20825 3.23998 3.27829 3.29215 3.34374 3.40723 3.43495 3.45013 3.50219 3.53702 3.54935 3.57455 3.61683 3.66413 3.69013 3.78716 3.79787 3.86046 3.87400 3.88609 3.89113 3.93633 3.95979 4.03588 4.05564 4.11277 4.11460 4.19734 4.40405 4.71082 4.82041 4.93301 4.94997 4.97566 5.03650 5.09591 5.25614 5.34209 5.42129 5.69793 5.87400 23.61389 23.81571 23.88858 23.91685 23.93180 23.96596 24.06175 24.09982 24.18524 35.55825 35.71427 35.73994 49.91718 49.99500 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 O O N N N C C C C C C C C C H H H H H H H H H -0.199378 -0.460502 -0.313039 -0.333265 -0.541470 0.713955 0.799953 0.656916 -0.929404 -0.889185 -0.184179 -0.339196 0.159614 -0.146848 0.404668 0.164610 0.165520 0.169417 0.170443 0.178486 0.173122 0.173116 0.406645 -0.00000 -5.0987 -0.3388 0.0014 5.1099 -70.3466 -73.6785 -84.6194 5.6452 -0.0014 -0.0050 5.8682 2.5364 -8.4045 5.6452 -0.0014 -0.0050 45.8913 -11.9551 0.0021 -35.3237 13.6418 0.0032 24.1254 0.6043 0.0110 0.0136 -3418.8857 -475.8108 -97.9287 79.9242 -0.0541 14.9277 -0.0117 -0.0575 0.0338 -788.5797 -761.4657 -120.3657 0.0159 -0.0214 10.6322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 15-Mar-2022 0 Electronicspectrum carbendazim CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-663.3433378 RMSD=3.601e-09 PG=C01 [X(C9H9N3O2)] 0 3.8370199854 0.5407686458 -0.0003638922 0 2.4705599349 -1.2625503291 0.0003341552 0 -0.182907071 -0.6983085688 0.0002386974 0 -0.651494874 1.439260992 0.0001346001 0 1.6440862151 0.926132586 -0.0000369615 0 -1.5711373577 -0.5987513008 0.0001856982 0 -1.871014849 0.7727070688 0.0000027217 0 0.3764665477 0.544608248 0.0001023496 0 -2.5711226255 -1.5620443069 0.0003000143 0 -3.181868449 1.2308229799 -0.0000837679 0 -3.8908226004 -1.1055538106 0.0001875122 0 -4.1902457108 0.2649723068 -0.0000126826 0 2.600603755 -0.0307516972 0.000006502 0 4.9601373536 -0.3644103564 -0.0001981052 0 0.3842200926 -1.5365303298 0.0004962148 0 -2.3329622263 -2.618334226 0.0004669206 0 -3.4063543284 2.290116698 -0.0002195681 0 -4.699584191 -1.8266750976 0.0002587997 0 -5.2260477198 0.5830029127 -0.0001009197 0 5.843128838 0.2718381646 -0.0002710402 0 4.9496195737 -0.9915681699 -0.8932432432 0 4.9495735703 -0.9913125499 0.8930217366 0 -0.513040999 2.4405650147 -0.0008631376 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C9H9N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/carbendazim #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point carbendazim CONF1 water 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 711 A 627 A 627 911 711 50 50 841.1150504675 23 23 23 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 -0.0167825593 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.262559 0.000000 4.206558 2.712795 0.000000 4.577560 4.128803 2.188328 0.000000 2.226536 2.339528 2.444732 2.352232 0.000000 5.526904 4.095845 1.391796 2.235897 3.558502 0.000000 5.712745 4.794950 2.239106 1.389792 3.518448 1.403861 0.000000 3.460556 2.766053 1.362990 1.362758 1.323790 2.258414 2.259027 0.000000 6.744339 5.050570 2.539609 3.562696 4.894794 1.388490 2.437461 3.623019 0.000000 7.052728 6.177933 3.565854 2.538944 4.835564 2.437580 1.388599 3.623898 2.858867 0.000000 7.901261 6.363320 3.730213 4.119384 5.896013 2.374403 2.758167 4.575237 1.396421 2.441572 0.000000 8.032002 6.833715 4.121489 3.728500 5.871675 2.757852 2.374158 4.575266 2.441219 1.396314 1.402853 0.000000 1.362116 1.238644 2.862440 3.568905 1.352979 4.210231 4.543228 2.297352 5.393664 5.918493 6.579804 6.797285 0.000000 1.442478 2.646630 5.153872 5.894374 3.558328 6.535477 6.925148 4.672938 7.625890 8.296808 8.881936 9.172003 2.383008 0.000000 4.029516 2.104253 1.012052 3.150879 2.766220 2.168606 3.227795 2.081153 2.955453 4.513893 4.296712 4.916416 2.679501 4.723652 0.000000 6.931711 4.991190 2.882574 4.392199 5.327303 2.158493 3.422361 4.164758 1.082806 3.941656 2.171505 3.429717 5.570966 7.633444 2.924616 0.000000 7.451623 6.867282 4.395600 2.883263 5.231386 3.422511 2.158657 4.166117 3.941669 1.082819 3.430057 2.171565 6.439719 8.777511 5.386249 5.024446 0.000000 8.858804 7.192302 4.655490 5.201285 6.915208 3.360800 3.841561 5.602613 2.144849 3.413467 1.083564 2.152769 7.517851 9.769772 5.092077 2.495521 4.315138 0.000000 9.063166 7.914786 5.203367 4.654000 6.878697 3.841212 3.360392 5.602646 3.413188 2.144374 2.152684 1.083526 7.850679 10.230149 5.997293 4.314916 2.495100 2.466518 0.000000 2.024054 3.705208 6.103630 6.598713 4.249713 7.465204 7.730387 5.473463 8.611780 9.075805 9.830922 10.033377 3.256613 1.088341 5.750642 8.671883 9.467121 10.749537 11.073549 0.000000 2.093602 2.649084 5.217963 6.170862 3.924531 6.593390 7.101522 4.906285 7.595092 8.476901 8.886204 9.268975 2.690528 1.091314 4.683869 7.515390 9.021599 9.726401 10.335433 1.786604 0.000000 2.093606 2.648768 5.217784 6.170648 3.924334 6.593249 7.101385 4.906085 7.594969 8.476784 8.886102 9.268876 2.690318 1.091311 4.683622 7.515263 9.021485 9.726310 10.335347 1.786606 1.786265 0.000000 4.746815 4.755517 3.156187 1.010831 2.635660 3.218231 2.150778 2.094248 4.500731 2.930208 4.897384 4.272592 3.975197 6.150087 4.077054 5.376298 2.897222 5.978000 5.065863 6.715971 6.512798 6.512831 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,3,4,5,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23OO1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s1;s3;s9;s10;s11;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7234971 0.3212718 0.2878989 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= 627 RedAO= T EigKep= 1.10D-06 NBF= 627 NBsUse= 625 1.00D-06 EigRej= 8.07D-07 NBFU= 625 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= 708 708 708 708 708 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -663.346487644555 -663.390999852040 -0.044512207485 -663.391030277075 -0.000030425035 -663.391250205363 -0.000219928288 -663.391260170153 -0.000009964789 -663.391262831305 -0.000002661152 -663.391262957113 -0.000000125808 -663.391262971648 -0.000000014535 -663.391262973244 -0.000000001597 -663.391262973435 -0.000000000191 -663.391262973449 -0.000000000013 -663.391262973 11 6.604243250508e+02 -3.230629345834e+03 1.065708883840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323597598 LenY= 11323091366 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. PT3109.800S Tue Mar 15 14:27:40 2022 -19.16394 -19.10660 -14.37325 -14.37185 -14.30197 -10.31828 -10.30320 -10.22598 -10.22539 -10.21204 -10.18416 -10.18409 -10.17784 -10.17731 -1.10429 -1.05576 -1.01152 -0.92211 -0.91909 -0.85604 -0.75925 -0.75710 -0.71888 -0.66883 -0.64520 -0.62840 -0.58470 -0.54789 -0.53790 -0.51945 -0.51151 -0.49278 -0.48027 -0.47248 -0.45771 -0.44753 -0.44660 -0.42822 -0.40902 -0.37847 -0.36781 -0.36516 -0.36157 -0.34567 -0.32803 -0.30990 -0.29839 -0.27546 -0.25153 -0.22429 -0.03671 -0.00424 0.00108 0.00165 0.01406 0.02262 0.02848 0.03841 0.04396 0.04537 0.04873 0.05561 0.05841 0.06860 0.07674 0.07976 0.08123 0.08467 0.08747 0.10638 0.11241 0.11640 0.12163 0.12580 0.13029 0.13557 0.13919 0.14957 0.15056 0.15157 0.15319 0.15679 0.16749 0.16997 0.17672 0.17868 0.18150 0.18368 0.18926 0.19201 0.19483 0.20591 0.20916 0.21042 0.21131 0.21460 0.21666 0.21889 0.22420 0.23087 0.23752 0.24320 0.24753 0.25282 0.25923 0.26144 0.26487 0.27186 0.27723 0.28051 0.28199 0.29300 0.29626 0.29750 0.30497 0.31278 0.31917 0.33002 0.33609 0.33925 0.34420 0.35276 0.35605 0.36121 0.36878 0.37547 0.38558 0.39868 0.39889 0.40094 0.40587 0.41569 0.41795 0.42690 0.43458 0.44221 0.44821 0.45426 0.46900 0.47240 0.48221 0.48854 0.49812 0.50341 0.51223 0.51872 0.52443 0.53126 0.53330 0.53441 0.54634 0.54644 0.55614 0.55987 0.56007 0.56595 0.58176 0.58462 0.59326 0.59354 0.60011 0.60032 0.60649 0.61189 0.62283 0.63053 0.63195 0.63528 0.64876 0.64889 0.65469 0.66387 0.66937 0.67135 0.68175 0.68918 0.68938 0.70946 0.71211 0.71628 0.72043 0.73511 0.74139 0.74554 0.75132 0.75644 0.76603 0.77940 0.78532 0.79485 0.80346 0.81385 0.81471 0.82470 0.82830 0.84389 0.85655 0.85662 0.86302 0.86681 0.86920 0.88738 0.90514 0.91623 0.93818 0.94269 0.95620 0.97256 0.97349 0.98525 0.99216 0.99840 1.00086 1.01915 1.02403 1.03570 1.04518 1.05583 1.06548 1.06664 1.06814 1.06902 1.08756 1.09171 1.10273 1.10535 1.11133 1.12095 1.13340 1.13905 1.14962 1.15243 1.16385 1.17875 1.18791 1.18860 1.19865 1.20088 1.20559 1.21911 1.22099 1.22647 1.23836 1.24980 1.25639 1.26012 1.27544 1.27890 1.29008 1.29231 1.31311 1.31797 1.32271 1.32875 1.34378 1.34946 1.35013 1.35792 1.36381 1.37078 1.37188 1.37539 1.39421 1.40704 1.41493 1.41499 1.43706 1.44242 1.44818 1.45829 1.46656 1.47279 1.47595 1.48014 1.48436 1.50333 1.50779 1.51743 1.53706 1.56645 1.57126 1.58170 1.59947 1.62824 1.64135 1.65423 1.66894 1.67293 1.68549 1.69802 1.71737 1.74116 1.74501 1.78426 1.79001 1.80153 1.81426 1.82221 1.83182 1.86256 1.87948 1.90760 1.90971 1.93177 1.94553 1.95687 1.96981 1.97775 1.99452 2.00017 2.01434 2.01687 2.02636 2.03193 2.06891 2.06997 2.07849 2.08893 2.10159 2.12002 2.12505 2.13032 2.15510 2.18696 2.20068 2.24163 2.25347 2.30769 2.31131 2.36182 2.36715 2.37461 2.38775 2.40393 2.41987 2.43341 2.45606 2.46816 2.49361 2.49764 2.51749 2.56144 2.56446 2.59447 2.59731 2.60997 2.68802 2.69706 2.71283 2.72221 2.72814 2.75029 2.76447 2.76967 2.77300 2.78768 2.79529 2.82688 2.82715 2.83591 2.84387 2.84900 2.84961 2.86807 2.87505 2.88420 2.90266 2.91160 2.92409 2.92928 2.94805 2.95023 2.95766 2.97685 2.99620 3.03764 3.04325 3.04763 3.05331 3.07979 3.10221 3.11944 3.12265 3.14375 3.19119 3.19685 3.20784 3.21545 3.23441 3.24714 3.24832 3.27508 3.28711 3.29279 3.30345 3.30777 3.32355 3.33907 3.34693 3.36442 3.37869 3.38687 3.44059 3.45152 3.45161 3.46637 3.49519 3.51448 3.51517 3.53259 3.53822 3.54684 3.56275 3.58237 3.59196 3.61430 3.61485 3.62605 3.64023 3.65487 3.66665 3.68448 3.71383 3.71492 3.71959 3.74765 3.77591 3.78120 3.78556 3.80291 3.81888 3.83257 3.85262 3.86820 3.86935 3.87349 3.89673 3.90218 3.94055 3.95834 3.97860 3.98438 3.99799 4.04957 4.06570 4.09572 4.10271 4.11623 4.12024 4.14873 4.16440 4.21187 4.21368 4.24513 4.25512 4.26264 4.27889 4.29340 4.29766 4.30627 4.31586 4.32465 4.33547 4.33900 4.35591 4.37956 4.39456 4.40694 4.41863 4.45631 4.47093 4.47383 4.48224 4.48237 4.51597 4.52687 4.52701 4.56186 4.56994 4.59101 4.63822 4.66439 4.69680 4.70158 4.71723 4.73776 4.73877 4.80524 4.80849 4.84510 4.86531 4.91007 4.93774 4.99681 5.00054 5.06152 5.07592 5.08967 5.09669 5.13705 5.14446 5.16375 5.16827 5.17660 5.20116 5.25263 5.27199 5.35339 5.35558 5.37251 5.45573 5.47400 5.53551 5.56738 5.59351 5.61736 5.65850 5.69990 5.72263 5.75666 5.79034 5.83695 5.87549 5.94591 5.96390 5.96521 6.00275 6.01057 6.10148 6.13506 6.29625 6.31246 6.38602 6.42528 6.46074 6.61448 6.72199 6.76897 6.83850 6.96949 7.07440 7.10381 7.10665 7.15213 7.21334 7.21984 7.24756 7.25984 7.29272 7.30569 7.33653 7.35475 7.36016 7.38589 7.39053 7.41813 7.42081 7.45716 7.47430 7.50902 7.51289 7.55768 7.58979 7.63018 7.64560 7.65217 7.84964 7.89658 7.93460 7.93633 7.94900 7.95891 7.96906 7.97460 8.05530 8.07349 8.16489 8.19665 8.25788 8.28858 8.37125 8.37458 8.53824 8.54772 8.66005 9.36844 10.37254 10.38657 10.40059 10.49197 10.50469 10.63544 10.72847 10.74696 10.94303 11.05356 11.14430 11.28337 11.43630 11.48236 11.87702 14.37452 14.40899 14.45381 14.51430 14.53460 14.65335 14.78313 14.97399 15.05607 15.19375 24.09148 24.30513 24.92661 25.04511 25.11442 25.18711 25.39285 25.43257 25.80325 36.08912 36.26796 36.36898 50.20896 50.43651 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 O O N N N C C C C C C C C C H H H H H H H H H -0.601871 -0.788834 -0.946069 -0.899498 -1.146005 0.355162 0.305683 1.696421 -0.114111 -0.060105 -0.213011 -0.381585 1.077918 -0.018237 0.315646 0.173321 0.170642 0.154917 0.156577 0.158384 0.161914 0.161920 0.280820 -0.00000 -4.9846 -0.5051 0.0014 5.0101 -70.8534 -73.4459 -84.2526 5.1551 -0.0012 -0.0049 5.3305 2.7381 -8.0686 5.1551 -0.0012 -0.0049 47.1112 -12.2624 0.0022 -34.0914 11.2908 0.0038 23.8328 0.4489 0.0107 0.0130 -3443.0118 -476.6974 -97.2282 70.4388 -0.0511 14.5928 -0.0106 -0.0570 0.0337 -788.5053 -759.5470 -119.8116 0.0153 -0.0211 10.2711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 15-Mar-2022 0 Single Point carbendazim CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-663.391263 RMSD=4.443e-09 Dipole=-1.9603017,0.2064201,-0.0005648 Quadrupole=3.932994,2.0658224,-5.9988164,-3.8401529,0.0008456,-0.0036535 PG=C01 [X(C9H9N3O2)] 0 3.8370199854 0.5407686458 -0.0003638922 0 2.4705599349 -1.2625503291 0.0003341552 0 -0.182907071 -0.6983085688 0.0002386974 0 -0.651494874 1.439260992 0.0001346001 0 1.6440862151 0.926132586 -0.0000369615 0 -1.5711373577 -0.5987513008 0.0001856982 0 -1.871014849 0.7727070688 0.0000027217 0 0.3764665477 0.544608248 0.0001023496 0 -2.5711226255 -1.5620443069 0.0003000143 0 -3.181868449 1.2308229799 -0.0000837679 0 -3.8908226004 -1.1055538106 0.0001875122 0 -4.1902457108 0.2649723068 -0.0000126826 0 2.600603755 -0.0307516972 0.000006502 0 4.9601373536 -0.3644103564 -0.0001981052 0 0.3842200926 -1.5365303298 0.0004962148 0 -2.3329622263 -2.618334226 0.0004669206 0 -3.4063543284 2.290116698 -0.0002195681 0 -4.699584191 -1.8266750976 0.0002587997 0 -5.2260477198 0.5830029127 -0.0001009197 0 5.843128838 0.2718381646 -0.0002710402 0 4.9496195737 -0.9915681699 -0.8932432432 0 4.9495735703 -0.9913125499 0.8930217366 0 -0.513040999 2.4405650147 -0.0008631376