Gaussian 16 GINC-ESTREMERA APULGAR Optimization mepanipyrim CONF4 water EM64L-G16RevC.01 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 59 59 452 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C14H13N3)] C1[X(C14H13N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 210.16989999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1309,-.6308,-.0077;-.3165,1.1925,.0015;-1.0917,-1.0502,-.0072;2.3821,-.0214,-.0024;-.1311,-.1204,-.0035;-1.5721,1.6355,.0034;3.489,-.8809,-.0159;2.6101,1.3571,.0162;-2.6439,.7578,-.0005;-2.3399,-.6009,-.0054;4.7778,-.3794,-.0105;3.9109,1.8441,.0215;-1.7687,3.113,.0217;5.0037,.9918,.0084;-3.3887,-1.5706,-.0079;-4.2844,-2.3762,-.0064;-5.3603,-3.3462,-.0075;1.1507,-1.6404,-.016;3.3349,-1.954,-.0308;1.7838,2.0475,.0261;-3.6658,1.1065,-.0011;5.6118,-1.0693,-.0212;4.0607,2.9163,.0362;-1.4271,3.5258,.9725;-1.1807,3.5887,-.7634;-2.8138,3.3837,-.1105;6.0113,1.3853,.0128;-6.1492,-3.0533,.6855;-5.8032,-3.4299,-1.0005;-4.9993,-4.3322,.2841; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4708840/Gau-30920.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4708840/" chk=/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF4/opt-b3l #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 mepanipyrim CONF4 water 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17 4 5 18 5 6 5 10 7 8 9 13 11 19 12 20 10 21 15 14 22 14 23 24 25 26 27 16 17 28 29 30 1.3917 1.3613 1.0099 1.3259 1.3314 1.3369 1.3266 1.4015 1.3974 1.3853 1.4907 1.383 1.0842 1.389 1.0768 1.3923 1.0798 1.4284 1.3898 1.0824 1.386 1.0827 1.0914 1.0901 1.0877 1.0817 1.2047 1.4487 1.0901 1.0905 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 5 5 5 1 1 7 1 1 2 2 2 9 4 4 11 4 4 12 6 6 10 3 3 9 7 7 14 8 8 14 6 6 6 24 24 25 11 11 12 16 16 16 28 28 29 1 1 1 2 3 4 4 4 5 5 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 13 13 13 14 14 14 17 17 17 17 17 17 5 18 18 6 10 7 8 8 2 3 3 9 13 13 11 19 19 12 20 20 10 21 21 9 15 15 14 22 22 14 23 23 24 25 26 25 26 26 12 27 27 28 29 30 29 30 30 132.0091 114.8492 113.1416 117.4726 116.1304 116.1998 125.3574 118.4427 120.0615 113.9084 126.03 121.2556 117.0118 121.7307 120.9049 119.6592 119.4359 119.9148 120.4968 119.5884 116.6989 121.8485 121.4525 122.4126 117.445 120.1424 120.6186 119.1356 120.2458 121.5185 118.4789 120.0026 110.1364 110.6485 111.8395 107.0718 108.2037 108.7895 118.6006 120.6884 120.711 110.9215 110.7153 111.0775 107.7939 108.2241 107.9817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 10 15 10 15 15 16 15 16 16 17 16 17 21 19 21 19 -1 -1 -2 -2 179.2128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9314 180.2149 180.1822 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 18 18 4 4 18 18 6 6 5 5 10 10 5 5 1 1 8 8 1 1 7 7 2 2 13 13 2 2 2 9 9 9 4 4 19 19 4 4 20 20 6 6 21 21 3 3 3 9 9 9 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 5 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 17 17 14 14 14 14 14 14 14 14 7 8 7 8 2 3 2 3 1 3 9 13 1 2 9 15 11 19 11 19 12 20 12 20 10 21 10 21 24 25 26 24 25 26 14 22 14 22 14 23 14 23 3 15 3 15 28 29 30 28 29 30 12 27 12 27 11 27 11 27 -179.715 0.3463 0.3072 -179.6315 0.3032 -179.7963 -179.7187 0.1818 179.9015 0.014 -0.0387 179.4596 -179.9015 -0.008 0.0269 -179.9432 -179.9242 0.0818 0.019 -179.975 179.9148 -0.1091 -0.0227 179.9534 0.0558 -179.8728 -179.4187 0.6528 -67.1822 51.003 172.4591 112.3135 -129.5013 -8.0452 -0.0014 -179.9988 179.9926 -0.0048 0.0091 -179.9863 -179.9672 0.0374 -0.0502 179.9191 179.8787 -0.152 137.2564 -103.2641 16.8059 -42.6354 76.8441 -163.0859 -0.0125 179.9905 179.9849 -0.0121 0.0087 -179.9943 -179.996 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 469 A 452 A 716 469 1045.0875992008 30 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= 452 RedAO= T EigKep= 1.53D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 7.67D-07 NBFU= 449 Berny optimization. local minimum Step number 23 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00056 0.00507 0.01452 0.01750 0.01808 0.02019 0.02104 0.02125 0.02176 0.02195 0.02229 0.02237 0.02244 0.02256 0.02260 0.02278 0.02302 0.02497 0.02591 0.02839 0.04180 0.04437 0.05313 0.05623 0.07148 0.07586 0.07860 0.11277 0.13913 0.15774 0.15980 0.15997 0.16000 0.16000 0.16003 0.16007 0.16022 0.16039 0.16203 0.16682 0.17090 0.21037 0.21940 0.22023 0.22165 0.23628 0.23744 0.24566 0.25073 0.26063 0.29818 0.33541 0.34635 0.34763 0.34800 0.34849 0.34906 0.35138 0.35519 0.35684 0.35723 0.35813 0.36005 0.36234 0.38139 0.38290 0.40002 0.42348 0.42580 0.44172 0.45957 0.46039 0.46794 0.47539 0.47869 0.49851 0.51149 0.52451 0.55619 0.56279 0.60020 0.62323 1.02721 -4.55956184e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.65291 2.59473 1.91217 2.52887 2.54137 2.55240 2.53356 2.66088 2.65193 2.62736 2.83167 2.62477 2.05101 2.63782 2.03606 2.64785 2.04258 2.70012 2.64051 2.04911 2.63245 2.04969 2.06719 2.06719 2.06051 2.04784 2.28202 2.74575 2.06698 2.06754 2.06581 2.31321 2.00448 1.96550 2.04248 2.02695 2.02886 2.18199 2.07234 2.10010 1.98058 2.20251 2.11956 2.03842 2.12520 2.10781 2.08238 2.09299 2.09085 2.09116 2.10118 2.04568 2.12339 2.11412 2.12919 2.05325 2.10074 2.10315 2.08117 2.09886 2.11830 2.07108 2.09381 1.91927 1.91929 1.94753 1.87290 1.90159 1.90159 2.07392 2.10377 2.10550 1.93143 1.92933 1.93625 1.88394 1.89184 1.88951 3.12245 3.14139 3.14160 3.14257 -3.14095 0.00071 -0.00010 3.14156 -0.00065 3.14100 -3.14151 0.00014 3.14159 -0.00007 0.00003 -3.14157 3.14154 0.00001 0.00009 -3.14146 -3.14154 0.00006 -0.00002 3.14158 3.14154 -0.00005 0.00002 -3.14157 0.00007 -3.14157 -3.14153 0.00002 -1.02938 1.02935 3.14158 2.11221 -2.11225 -0.00001 0.00000 -3.14159 3.14159 -0.00000 -0.00002 3.14159 3.14158 -0.00000 -0.00013 3.14143 3.14151 -0.00012 2.26931 -1.93187 0.16696 -0.87249 1.20952 -2.97484 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14158 3.14158 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00000 -0.00007 0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00006 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00009 0.00006 -0.00000 -0.00000 -0.00004 0.00008 0.00004 -0.00002 0.00001 0.00026 -0.00026 -0.00031 -0.00034 -0.00040 -0.00028 -0.00005 -0.00020 0.00003 0.00018 -0.00008 0.00004 0.00011 -0.00022 0.00002 0.00008 -0.00005 -0.00006 -0.00004 -0.00001 0.00001 0.00005 0.00008 -0.00000 0.00002 0.00006 0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00002 0.00010 0.00011 0.00009 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00012 0.00001 -0.00010 0.00004 -0.00682 -0.00684 -0.00679 -0.00700 -0.00703 -0.00698 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00035 0.00018 0.00021 0.00022 0.00025 0.00020 0.00001 0.00016 -0.00003 -0.00014 0.00007 -0.00002 -0.00011 0.00019 -0.00001 -0.00010 0.00011 0.00004 0.00003 0.00001 -0.00000 -0.00004 -0.00005 -0.00000 -0.00002 -0.00008 -0.00006 0.00001 0.00002 0.00008 0.00008 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00014 -0.00007 0.00013 -0.00008 -0.00032 -0.00031 -0.00024 -0.00002 -0.00001 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00004 -0.00003 -0.00005 0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00005 0.00000 -0.00001 -0.00005 0.00008 0.00004 -0.00001 0.00003 -0.00009 -0.00008 -0.00010 -0.00012 -0.00015 -0.00008 -0.00004 -0.00004 -0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00006 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00004 -0.00005 -0.00714 -0.00715 -0.00704 -0.00702 -0.00704 -0.00692 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2.65292 2.59473 1.91217 2.52891 2.54133 2.55235 2.53360 2.66089 2.65192 2.62739 2.83167 2.62476 2.05101 2.63782 2.03606 2.64781 2.04258 2.70012 2.64052 2.04911 2.63244 2.04969 2.06719 2.06719 2.06051 2.04784 2.28202 2.74575 2.06699 2.06753 2.06580 2.31322 2.00447 1.96550 2.04248 2.02695 2.02885 2.18200 2.07234 2.10008 1.98060 2.20251 2.11957 2.03844 2.12518 2.10781 2.08238 2.09300 2.09085 2.09116 2.10118 2.04568 2.12338 2.11413 2.12918 2.05323 2.10077 2.10315 2.08118 2.09886 2.11830 2.07108 2.09381 1.91928 1.91928 1.94753 1.87291 1.90159 1.90159 2.07392 2.10376 2.10551 1.93137 1.92938 1.93625 1.88392 1.89179 1.88958 3.12249 3.14138 3.14163 3.14249 -3.14103 0.00061 -0.00022 3.14142 -0.00073 3.14096 -3.14156 0.00013 -3.14156 -0.00008 0.00004 -3.14156 3.14151 0.00002 0.00007 -3.14140 -3.14156 0.00004 -0.00002 3.14159 3.14156 -0.00002 0.00002 -3.14156 0.00004 3.14158 -3.14154 0.00000 -1.02927 1.02946 -3.14150 2.11231 -2.11215 0.00007 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14159 3.14157 -0.00001 -0.00010 3.14137 3.14154 -0.00017 2.26216 -1.93903 0.15992 -0.87951 1.20248 -2.98176 -0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14158 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.012712 0.001975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.945794e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17 4 5 18 5 6 5 10 7 8 9 13 11 19 12 20 10 21 15 14 22 14 23 24 25 26 27 16 17 28 29 30 1.4039 1.3731 1.0119 1.3382 1.3448 1.3507 1.3407 1.4081 1.4033 1.3903 1.4985 1.389 1.0853 1.3959 1.0774 1.4012 1.0809 1.4288 1.3973 1.0843 1.393 1.0846 1.0939 1.0939 1.0904 1.0837 1.2076 1.453 1.0938 1.0941 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 5 5 5 1 1 7 1 1 2 2 2 9 4 4 11 4 4 12 6 6 10 3 3 9 7 7 14 8 8 14 6 6 6 24 24 25 11 11 12 16 16 16 28 28 29 1 1 1 2 3 4 4 4 5 5 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 13 13 13 14 14 14 17 17 17 17 17 17 5 18 18 6 10 7 8 8 2 3 3 9 13 13 11 19 19 12 20 20 10 21 21 9 15 15 14 22 22 14 23 23 24 25 26 25 26 26 12 27 27 28 29 30 29 30 30 132.5369 114.8482 112.6148 117.0257 116.1354 116.2448 125.019 118.7362 120.3267 113.4787 126.1945 121.4418 116.7931 121.7651 120.7686 119.3118 119.9195 119.7971 119.8145 120.3885 117.2088 121.6612 121.13 121.9938 117.6427 120.3635 120.5018 119.2421 120.2561 121.3696 118.6639 119.9665 109.9662 109.967 111.5853 107.3094 108.9531 108.9531 118.8268 120.5369 120.6363 110.6629 110.5426 110.9388 107.9417 108.3942 108.2608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 10 15 10 15 16 15 16 17 16 21 19 21 -1 -1 -2 178.9034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9885 180.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5 5 18 18 4 4 18 18 6 6 5 5 10 10 5 5 1 1 8 8 1 1 7 7 2 2 13 13 2 2 2 9 9 9 4 4 19 19 4 4 20 20 6 6 21 21 3 3 3 9 9 9 7 7 22 22 8 8 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 5 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 17 17 14 14 14 14 14 14 14 7 8 7 8 2 3 2 3 1 3 9 13 1 2 9 15 11 19 11 19 12 20 12 20 10 21 10 21 24 25 26 24 25 26 14 22 14 22 14 23 14 23 3 15 3 15 28 29 30 28 29 30 12 27 12 27 11 27 11 -179.9632 0.041 -0.0058 179.9984 -0.0373 179.9661 -179.9954 0.0079 -180.0001 -0.004 0.0015 -179.9986 179.9971 0.0007 0.0051 -179.9927 -179.9971 0.0033 -0.001 179.9994 179.9971 -0.0029 0.0014 -179.9987 0.0037 180.0013 -179.9961 0.0014 -58.9792 58.9771 -180.0007 121.0207 -121.023 -0.0008 0.0002 -179.9997 179.9998 -0.0001 -0.001 179.9997 179.999 -0.0002 -0.0072 179.9905 179.9952 -0.0071 130.0216 -110.6882 9.5659 -49.9899 69.3002 -170.4456 0.0002 179.9999 180.0001 -0.0002 0.0002 -179.9995 179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0208580346 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 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1309,-.6308,-.0077;-.3165,1.1925,.0015;-1.0917,-1.0503,-.0072;2.3821,-.0214,-.0024;-.1311,-.1204,-.0035;-1.5721,1.6354,.0034;3.489,-.8809,-.0159;2.61,1.3571,.0162;-2.6439,.7578,-.0005;-2.3399,-.6009,-.0054;4.7778,-.3794,-.0105;3.9109,1.8441,.0215;-1.7687,3.113,.0217;5.0037,.9918,.0084;-3.3887,-1.5706,-.0079;-4.2844,-2.3762,-.0064;-5.3603,-3.3462,-.0075;1.1507,-1.6405,-.016;3.3349,-1.954,-.0308;1.7838,2.0475,.0261;-3.6658,1.1065,-.0011;5.6118,-1.0693,-.0212;4.0607,2.9163,.0362;-1.4271,3.5258,.9725;-1.1807,3.5887,-.7634;-2.8138,3.3837,-.1105;6.0113,1.3853,.0128;-6.1492,-3.0533,.6855;-5.8032,-3.4299,-1.0005;-4.9993,-4.3322,.2841; 0.000000 2.328014 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2.444643 1.428436 8.252935 8.058852 4.955904 8.774885 0.000000 5.689641 5.336607 3.457109 7.070129 4.726371 4.842500 7.915887 7.840343 3.537384 2.633023 9.279569 9.218128 6.038212 9.879869 1.204652 0.000000 7.036325 6.785262 4.846953 8.426099 6.144184 6.258416 9.186303 9.254641 4.921579 4.081661 10.563317 10.625224 7.390626 11.235271 2.653307 1.448657 0.000000 1.009877 3.190389 2.318714 2.034160 1.988385 4.259723 2.458587 3.334082 4.488948 3.642076 3.840104 4.445480 5.578448 4.666371 4.539930 5.484635 6.730732 0.000000 2.570738 4.820181 4.517898 2.154855 3.921186 6.079750 1.084212 3.389825 6.565093 5.833887 2.135858 3.841888 7.191886 3.385862 6.734543 7.630980 8.805975 2.206636 0.000000 2.756949 2.267829 4.226763 2.153903 2.892647 3.381159 3.388956 1.076778 4.611787 4.900987 3.854239 2.136784 3.708840 3.388610 6.312433 7.509526 8.951642 3.742156 4.291985 0.000000 5.101704 3.350424 3.358289 6.152217 3.741633 2.159555 7.425742 6.280915 1.079799 2.161800 8.573394 7.612576 2.761436 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4.014075 8.473718 6.899971 1.087695 8.176156 4.988623 5.945574 7.196335 6.400677 8.142740 4.789824 2.433858 9.530417 6.891946 1.765227 1.770690 0.000000 5.280401 6.330746 7.508907 3.892297 6.324216 7.587481 3.390901 3.401348 8.677895 8.584095 2.153123 2.149949 7.969509 1.081691 9.853794 10.961265 12.316672 5.725487 4.279681 4.279050 9.681144 2.487055 2.479793 7.799545 7.561936 9.049399 0.000000 7.703828 7.246681 5.483656 9.080079 6.730099 6.587823 9.904810 9.829720 5.223237 4.582844 11.270883 11.208483 7.592893 11.883075 3.209268 2.101110 1.090076 7.468320 9.574363 9.454372 4.893089 11.948076 11.844757 8.103332 8.420297 7.293394 12.962623 0.000000 7.543422 7.243940 5.371067 8.922632 6.642308 6.675961 9.685674 9.733054 5.340257 4.581326 11.056407 11.100614 7.754446 11.720026 3.205012 2.098910 1.090509 7.247634 9.307171 9.413784 5.113353 11.697649 11.774781 8.451292 8.407444 7.493625 12.798252 1.761822 0.000000 7.166984 7.247805 5.111354 8.552789 6.443758 6.887489 9.168046 9.504862 5.615795 4.591210 10.550067 10.844700 8.120099 11.334959 3.210260 2.102743 1.089716 6.719977 8.672599 9.315477 5.607034 11.105697 11.605402 8.659201 8.855500 8.029164 12.409526 1.765991 1.763635 0.000000 C14H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 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8.047881 12.461516 1.773714 1.772462 0.000000 C14H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,-.9178,-.0007;-.0199,1.2434,-.0003;1.3232,-.743,-.0004;-2.3298,-.6714,-.0003;.1438,-.0847,-.0004;1.0943,1.9965,0;-3.1644,-1.8054,0;-2.9208,.6014,-.0001;2.3594,1.4198,.0001;2.4255,.0202,-.0002;-4.5468,-1.6702,.0004;-4.3116,.7203,.0003;.905,3.4829,.0002;-5.1355,-.4029,.0006;3.691,-.6431,-.0003;4.7711,-1.1832,-.0004;6.0706,-1.8332,.0004;-.6903,-1.8964,-.0008;-2.7172,-2.7943,-.0001;-2.2986,1.481,-.0003;3.2572,2.0216,.0004;-5.1661,-2.5603,.0006;-4.7489,1.7129,.0004;.3323,3.7867,-.8809;.332,3.7864,.8813;1.86,4.009,.0005;-6.2139,-.2968,.0009;6.71,-1.4188,-.7844;6.5744,-1.683,.9599;5.9697,-2.9085,-.1689; 1.0097512 0.2108116 0.1747800 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= 462 462 462 462 462 MxSgAt= 30 MxSgA2= 30. 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= 452 RedAO= T EigKep= 1.62D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 8.38D-07 NBFU= 449 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= 462 462 462 462 462 MxSgAt= 30 MxSgA2= 30. 1 1.33473909e+00 1.76036138e-01 -9.95411592e-03 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002644749 -0.005324797 -0.000017932 0.008419890 0.009321416 0.000125168 0.003350566 -0.012107810 -0.000042072 0.002572756 0.000678400 -0.000003940 0.002640344 -0.000571342 -0.000058539 -0.006489849 0.004285014 -0.000063132 0.001106059 -0.004969345 -0.000082869 -0.003550017 0.005118737 0.000067433 -0.004290185 0.003712678 -0.000098941 -0.012618405 -0.004091976 0.000072597 0.003925081 -0.003972467 -0.000052040 0.001001456 0.005063457 0.000069532 -0.001400706 0.004278464 -0.000245322 0.004584389 0.002110884 0.000019591 0.002159412 0.002184558 0.000077354 -0.002085168 -0.001831500 -0.000112179 -0.000855821 -0.000791948 0.000099634 -0.000526488 -0.001703983 -0.000002318 -0.000949644 -0.000788991 0.000008973 -0.000850515 -0.001017560 -0.000000512 -0.000680025 0.000049056 -0.000002892 0.001151085 -0.000926766 -0.000008917 0.000351296 0.001480951 0.000016630 0.001080486 0.000244457 0.002101847 0.001398514 0.000316000 -0.001607561 -0.002114505 -0.000008103 -0.000188286 0.001377882 0.000442224 -0.000001714 -0.001620244 0.000886297 0.001614963 -0.000801500 0.000024763 -0.002351728 0.001069107 -0.002090767 0.000667173 0.012618405 0.003104431 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -705.757060431856 -705.757062987185 -0.000002555329 -705.757063013763 -0.000000026578 -705.757063013244 0.000000000519 -705.757063014111 -0.000000000867 -705.757063014082 0.000000000028 -705.757063014 6 7.026251918473e+02 -3.717242875046e+03 1.270498198550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324171920 LenY= 11323951490 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) PT26434.200S 2023-01-11T20:35:10.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.273116 -0.202978 -0.001698 -0.349966 0.071028 0.716917 -0.343396 0.646266 -1.227252 0.185557 -0.420143 -0.549135 -0.533602 -0.021547 0.272148 -0.000013 -0.443595 0.371618 0.155199 0.194322 0.173182 0.163045 0.159201 0.187655 0.174323 0.169861 0.158366 0.188761 0.190132 0.188859 -0.00000 -14.35214 -14.32006 -14.31312 -10.28630 -10.25123 -10.23435 -10.22746 -10.19167 -10.18578 -10.17857 -10.17636 -10.17535 -10.17521 -10.17502 -10.16980 -10.16918 -10.16437 -1.01678 -0.94334 -0.90509 -0.85521 -0.81147 -0.78845 -0.75117 -0.74879 -0.73686 -0.71078 -0.66576 -0.64779 -0.61473 -0.60155 -0.55859 -0.53833 -0.51346 -0.50233 -0.48291 -0.47098 -0.46263 -0.45471 -0.44194 -0.43490 -0.43073 -0.43014 -0.42163 -0.41916 -0.40242 -0.39360 -0.38831 -0.36723 -0.35534 -0.34768 -0.32311 -0.32071 -0.28737 -0.28312 -0.26562 -0.26292 -0.25998 -0.21509 -0.06468 -0.03262 -0.01712 0.00168 0.00857 0.01221 0.01937 0.02469 0.03381 0.03740 0.04003 0.04105 0.04818 0.05262 0.05381 0.05581 0.06423 0.06484 0.06934 0.07334 0.07793 0.07905 0.08807 0.08826 0.09600 0.09907 0.10286 0.10999 0.11587 0.11863 0.12545 0.12654 0.13372 0.13608 0.13839 0.14010 0.14463 0.15226 0.15630 0.15720 0.16327 0.16674 0.17286 0.17464 0.17911 0.18571 0.18666 0.19148 0.19547 0.19987 0.20414 0.20496 0.20617 0.20758 0.20876 0.21408 0.21588 0.21713 0.21799 0.22432 0.22655 0.23253 0.23445 0.23760 0.24124 0.24542 0.25120 0.25409 0.25644 0.26008 0.26478 0.27030 0.27069 0.27401 0.28001 0.28061 0.29011 0.29420 0.30285 0.30574 0.31520 0.31846 0.32341 0.32865 0.33932 0.34281 0.35005 0.35478 0.35727 0.36536 0.37271 0.38687 0.38997 0.40550 0.41647 0.42709 0.42792 0.44231 0.44527 0.44571 0.45861 0.47510 0.48155 0.49192 0.51150 0.52951 0.53229 0.53334 0.54206 0.54962 0.55011 0.55608 0.56875 0.57153 0.57747 0.57868 0.59007 0.59093 0.59903 0.60503 0.60536 0.61373 0.61719 0.62210 0.62967 0.63650 0.64813 0.65060 0.65242 0.66835 0.67271 0.68202 0.69569 0.70007 0.70046 0.70941 0.71063 0.72792 0.73541 0.73761 0.74859 0.75576 0.76341 0.76543 0.76762 0.79176 0.80909 0.81276 0.82112 0.82836 0.83591 0.84914 0.85567 0.86324 0.87360 0.88105 0.88416 0.88961 0.90370 0.90739 0.91613 0.92840 0.93010 0.93232 0.95876 0.96137 0.97676 0.98396 0.98604 0.99678 1.00856 1.01152 1.01259 1.02432 1.04467 1.05549 1.06037 1.08421 1.08698 1.09213 1.09703 1.11295 1.12256 1.13284 1.15479 1.15966 1.19405 1.19970 1.20279 1.21118 1.22915 1.24356 1.25381 1.27195 1.29018 1.31493 1.33534 1.36427 1.38118 1.39329 1.41784 1.42244 1.45182 1.46149 1.48569 1.49711 1.50700 1.51631 1.52221 1.53036 1.53398 1.54922 1.55941 1.56502 1.56813 1.57180 1.57348 1.57907 1.58460 1.59689 1.61582 1.63757 1.64710 1.65913 1.66082 1.66795 1.67164 1.67961 1.70911 1.71963 1.74097 1.74632 1.75710 1.78129 1.78396 1.78896 1.81522 1.82396 1.83238 1.83569 1.85327 1.87286 1.89488 1.90914 1.92107 1.93128 1.93332 1.95045 1.95776 1.96627 1.97157 1.97982 1.99425 2.00733 2.01158 2.02963 2.06087 2.06450 2.08328 2.11289 2.13857 2.14993 2.15910 2.16983 2.18419 2.20214 2.21327 2.24822 2.26845 2.29962 2.30049 2.32690 2.33036 2.35577 2.37930 2.39956 2.40178 2.41086 2.43207 2.43881 2.44449 2.45286 2.46806 2.48051 2.49889 2.51744 2.52837 2.54092 2.54672 2.55587 2.58862 2.59096 2.61885 2.62680 2.65280 2.66029 2.67689 2.68387 2.68986 2.70508 2.71964 2.72873 2.72966 2.74962 2.76892 2.77018 2.78256 2.79065 2.79614 2.79918 2.81844 2.82286 2.83403 2.84198 2.84542 2.86015 2.86575 2.87857 2.90304 2.91594 2.93828 2.94437 2.96716 2.97157 2.97725 3.00074 3.01464 3.04348 3.05440 3.07862 3.09747 3.12078 3.14265 3.19510 3.20588 3.27005 3.29061 3.34259 3.37401 3.40512 3.43770 3.50390 3.52193 3.52604 3.55425 3.59492 3.64862 3.67330 3.70222 3.73418 3.79850 3.81246 3.82036 3.83612 3.90070 3.92701 3.93612 3.94153 3.94690 4.00669 4.05507 4.06764 4.15992 4.19539 4.27085 4.39759 4.44011 4.56368 4.77965 4.85357 4.94222 5.31234 5.35959 23.51832 23.64194 23.80613 23.88748 23.93112 23.95762 23.96046 23.96501 23.99959 24.06540 24.10341 24.10441 24.19654 25.11511 35.60716 35.71180 35.71856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.275401 -0.195521 -0.010289 -0.340776 0.047572 0.676570 -0.331878 0.640914 -1.189986 0.185521 -0.415875 -0.559391 -0.520229 -0.025753 0.263790 0.014703 -0.454951 0.370375 0.157208 0.194768 0.174879 0.165406 0.161851 0.181746 0.181753 0.170934 0.160654 0.190260 0.191108 0.190038 -0.00000 1.37396844e+00 1.68705380e-01 3.86759167e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4923 0.4288 0.0098 3.5185 -69.9740 -83.1905 -105.2428 0.7555 0.0531 -0.0144 16.1617 2.9453 -19.1070 0.7555 0.0531 -0.0144 159.7220 7.6844 0.4268 9.4329 -52.2635 0.2779 16.8752 3.4759 -0.2931 -0.2590 -5069.9514 -1352.5062 -134.1632 -344.5959 0.4043 31.5007 1.9379 2.7919 -0.8594 -1142.8773 -1220.3935 -285.8504 -2.5646 -1.2585 -16.2709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -705.757063 9.247E-9 2.326E-6 11.6138508,2.5911124,-14.2049632,2.0252449,0.0747394,0.0977053 C01 [X(C14H13N3)] -1.3696025 -0.2010323 -0.0063786 -0.000002013 0.000000980 -0.000007450 -0.000001184 -0.000001027 -0.000001233 0.000002462 0.000002888 0.000002233 0.000002976 -0.000001939 0.000003301 -0.000000196 -0.000003818 0.000006210 -0.000001435 0.000002503 -0.000002188 -0.000003635 0.000002827 0.000000055 0.000001861 0.000004338 -0.000000431 0.000001189 -0.000003189 0.000001578 -0.000002171 0.000000732 -0.000004637 0.000002532 0.000004121 0.000000048 -0.000005519 0.000003559 0.000000110 -0.000000929 -0.000002943 -0.000000005 0.000001502 -0.000000085 -0.000000025 0.000000538 -0.000003415 0.000001754 0.000001929 -0.000003140 -0.000002484 0.000000689 -0.000001079 0.000001479 0.000001494 0.000000751 0.000000738 0.000001934 0.000001715 0.000000104 -0.000001679 0.000000621 -0.000000157 -0.000000811 -0.000001885 0.000000373 0.000000943 0.000003261 0.000000066 -0.000000862 0.000002286 -0.000000052 -0.000002043 -0.000000155 0.000000116 -0.000001855 -0.000000586 -0.000000176 -0.000002032 -0.000000736 0.000000250 -0.000000598 0.000003463 -0.000000041 0.000001807 -0.000004207 0.000000562 0.000002492 -0.000003184 -0.000000259 0.000002614 -0.000002660 0.000000162 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1425,-.6205,.0018;-.3243,1.218,.0077;-1.0936,-1.0531,-.0031;2.41,-.017,.0055;-.1306,-.1061,.0022;-1.5982,1.6492,.0078;3.5151,-.8896,.0026;2.643,1.3668,.0117;-2.6655,.7582,.0025;-2.3586,-.609,-.0029;4.8124,-.3933,.006;3.9527,1.8497,.015;-1.8091,3.1327,.014;5.0445,.9846,.0122;-3.4034,-1.5837,-.0083;-4.302,-2.3904,-.0129;-5.383,-3.3612,-.0192;1.1533,-1.6323,-.0027;3.3457,-1.9616,-.0022;1.8101,2.0503,.014;-3.6906,1.1008,.0026;5.6452,-1.0877,.0037;4.1116,2.9226,.0198;-1.3383,3.5733,.8976;-1.3359,3.5809,-.8645;-2.8694,3.3871,.0136;6.0564,1.3725,.0148;-6.1102,-3.1343,.7657;-5.9075,-3.3455,-.9793;-5.0012,-4.3721,.146; Gaussian 16 GINC-ESTREMERA APULGAR Optimization mepanipyrim CONF4 water EM64L-G16RevC.01 84 C1[X(C14H13N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1425,-.6205,.0018;-.3243,1.218,.0077;-1.0936,-1.0531,-.0031;2.41,-.017,.0055;-.1306,-.1061,.0022;-1.5982,1.6492,.0078;3.5151,-.8896,.0026;2.643,1.3668,.0117;-2.6655,.7582,.0025;-2.3586,-.609,-.0029;4.8124,-.3933,.006;3.9527,1.8497,.015;-1.8091,3.1327,.014;5.0445,.9846,.0122;-3.4034,-1.5837,-.0083;-4.302,-2.3904,-.0129;-5.383,-3.3612,-.0192;1.1533,-1.6323,-.0027;3.3457,-1.9616,-.0022;1.8101,2.0503,.014;-3.6906,1.1008,.0026;5.6452,-1.0877,.0037;4.1116,2.9226,.0198;-1.3383,3.5733,.8976;-1.3359,3.5809,-.8645;-2.8694,3.3871,.0136;6.0564,1.3725,.0148;-6.1102,-3.1343,.7657;-5.9075,-3.3455,-.9793;-5.0012,-4.3721,.146; Optimization mepanipyrim CONF4 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 24 25 26 27 28 29 30 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17 4 5 18 5 6 5 10 7 8 9 13 11 19 12 20 10 21 15 14 22 14 23 24 25 26 27 16 17 28 29 30 1.4039 1.3731 1.0119 1.3382 1.3448 1.3507 1.3407 1.4081 1.4033 1.3903 1.4985 1.389 1.0853 1.3959 1.0774 1.4012 1.0809 1.4288 1.3973 1.0843 1.393 1.0846 1.0939 1.0939 1.0904 1.0837 1.2076 1.453 1.0938 1.0941 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 5 5 5 1 1 7 1 1 2 2 2 9 4 4 11 4 4 12 6 6 10 3 3 9 7 7 14 8 8 14 6 6 6 24 24 25 11 11 12 16 16 16 28 28 29 1 1 1 2 3 4 4 4 5 5 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 13 13 13 14 14 14 17 17 17 17 17 17 5 18 18 6 10 7 8 8 2 3 3 9 13 13 11 19 19 12 20 20 10 21 21 9 15 15 14 22 22 14 23 23 24 25 26 25 26 26 12 27 27 28 29 30 29 30 30 132.5369 114.8482 112.6148 117.0257 116.1354 116.2448 125.019 118.7362 120.3267 113.4787 126.1945 121.4418 116.7931 121.7651 120.7686 119.3118 119.9195 119.7971 119.8145 120.3885 117.2088 121.6612 121.13 121.9938 117.6427 120.3635 120.5018 119.2421 120.2561 121.3696 118.6639 119.9665 109.9662 109.967 111.5853 107.3094 108.9531 108.9531 118.8268 120.5369 120.6363 110.6629 110.5426 110.9388 107.9417 108.3942 108.2608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 10 15 10 15 15 16 15 16 16 17 16 17 21 19 21 19 -1 -1 -2 -2 178.9034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9885 180.0002 180.0563 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 18 18 4 4 18 18 6 6 5 5 10 10 5 5 1 1 8 8 1 1 7 7 2 2 13 13 2 2 2 9 9 9 4 4 19 19 4 4 20 20 6 6 21 21 3 3 3 9 9 9 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 5 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 17 17 14 14 14 14 14 14 14 14 7 8 7 8 2 3 2 3 1 3 9 13 1 2 9 15 11 19 11 19 12 20 12 20 10 21 10 21 24 25 26 24 25 26 14 22 14 22 14 23 14 23 3 15 3 15 28 29 30 28 29 30 12 27 12 27 11 27 11 27 -179.9632 0.041 -0.0058 179.9984 -0.0373 179.9661 -179.9954 0.0079 179.9999 -0.004 0.0015 -179.9986 179.9971 0.0007 0.0051 -179.9927 -179.9971 0.0033 -0.001 179.9994 179.9971 -0.0029 0.0014 -179.9987 0.0037 -179.9987 -179.9961 0.0014 -58.9792 58.9771 179.9993 121.0207 -121.023 -0.0008 0.0002 -179.9997 179.9998 -0.0001 -0.001 179.9997 179.999 -0.0002 -0.0072 179.9905 179.9952 -0.0071 130.0216 -110.6882 9.5659 -49.9899 69.3002 -170.4456 0.0002 179.9999 -179.9999 -0.0002 0.0002 -179.9995 179.9995 -0.0003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00002 0.00056 0.00224 0.00413 0.00945 0.01216 0.01609 0.01766 0.01782 0.01863 0.01914 0.02093 0.02252 0.02299 0.02435 0.02523 0.02598 0.02699 0.02715 0.02836 0.02991 0.04349 0.04535 0.05226 0.05274 0.05369 0.05618 0.06424 0.09908 0.10648 0.11127 0.11337 0.11787 0.12089 0.12149 0.12235 0.12566 0.14058 0.14096 0.14658 0.14836 0.15455 0.16784 0.17460 0.18929 0.19320 0.19891 0.20165 0.21088 0.21953 0.22594 0.24723 0.28421 0.31509 0.32425 0.33212 0.33253 0.33273 0.33407 0.33641 0.33934 0.34489 0.35201 0.35392 0.35559 0.35754 0.35854 0.36328 0.36472 0.36643 0.36803 0.39920 0.42546 0.44597 0.45434 0.45975 0.46245 0.46575 0.48887 0.50055 0.51854 0.54993 0.60341 1.05125 Angle between quadratic step and forces= 86.89 degrees. 1 2 3 0.00221951 0.00000836 0.00000000 0.00000808 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.65291 2.59473 1.91217 2.52887 2.54137 2.55240 2.53356 2.66088 2.65193 2.62736 2.83167 2.62477 2.05101 2.63782 2.03606 2.64785 2.04258 2.70012 2.64051 2.04911 2.63245 2.04969 2.06719 2.06719 2.06051 2.04784 2.28202 2.74575 2.06698 2.06754 2.06581 2.31321 2.00448 1.96550 2.04248 2.02695 2.02886 2.18199 2.07234 2.10010 1.98058 2.20251 2.11956 2.03842 2.12520 2.10781 2.08238 2.09299 2.09085 2.09116 2.10118 2.04568 2.12339 2.11412 2.12919 2.05325 2.10074 2.10315 2.08117 2.09886 2.11830 2.07108 2.09381 1.91927 1.91929 1.94753 1.87290 1.90159 1.90159 2.07392 2.10377 2.10550 1.93143 1.92933 1.93625 1.88394 1.89184 1.88951 3.12245 3.14139 3.14160 3.14257 -3.14095 0.00071 -0.00010 3.14156 -0.00065 3.14100 -3.14151 0.00014 3.14159 -0.00007 0.00003 -3.14157 3.14154 0.00001 0.00009 -3.14146 -3.14154 0.00006 -0.00002 3.14158 3.14154 -0.00005 0.00002 -3.14157 0.00007 -3.14157 -3.14153 0.00002 -1.02938 1.02935 3.14158 2.11221 -2.11225 -0.00001 0.00000 -3.14159 3.14159 -0.00000 -0.00002 3.14159 3.14158 -0.00000 -0.00013 3.14143 3.14151 -0.00012 2.26931 -1.93187 0.16696 -0.87249 1.20952 -2.97484 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14158 3.14158 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00006 0.00005 -0.00001 0.00000 -0.00006 0.00007 0.00003 0.00000 0.00003 -0.00014 -0.00052 -0.00057 0.00021 0.00016 0.00071 0.00063 -0.00001 -0.00008 -0.00005 0.00004 -0.00003 -0.00004 0.00008 0.00000 -0.00004 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00783 -0.00783 -0.00771 -0.00773 -0.00772 -0.00760 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00006 0.00005 -0.00001 0.00000 -0.00006 0.00007 0.00003 0.00000 0.00003 -0.00014 -0.00052 -0.00057 0.00021 0.00016 0.00071 0.00063 -0.00001 -0.00008 -0.00005 0.00004 -0.00003 -0.00004 0.00008 0.00000 -0.00004 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00783 -0.00783 -0.00771 -0.00773 -0.00772 -0.00760 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 2.65292 2.59473 1.91217 2.52888 2.54136 2.55239 2.53357 2.66087 2.65194 2.62737 2.83166 2.62478 2.05101 2.63781 2.03606 2.64784 2.04258 2.70013 2.64051 2.04912 2.63246 2.04969 2.06719 2.06719 2.06051 2.04785 2.28202 2.74575 2.06700 2.06753 2.06580 2.31321 2.00447 1.96550 2.04249 2.02695 2.02886 2.18199 2.07234 2.10010 1.98059 2.20250 2.11956 2.03842 2.12521 2.10781 2.08239 2.09298 2.09085 2.09115 2.10118 2.04568 2.12339 2.11412 2.12919 2.05324 2.10076 2.10315 2.08117 2.09886 2.11830 2.07108 2.09380 1.91927 1.91929 1.94754 1.87290 1.90159 1.90159 2.07392 2.10377 2.10550 1.93137 1.92938 1.93624 1.88394 1.89178 1.88958 3.12249 3.14139 3.14162 3.14244 -3.14147 0.00015 0.00011 -3.14146 0.00006 -3.14155 -3.14153 0.00005 3.14154 -0.00003 -0.00000 3.14158 -3.14157 0.00001 0.00005 -3.14145 -3.14156 0.00003 0.00000 -3.14159 3.14156 -0.00003 -0.00001 3.14159 0.00006 -3.14157 -3.14153 0.00003 -1.02934 1.02938 -3.14156 2.11224 -2.11222 0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00008 3.14141 3.14155 -0.00014 2.26147 -1.93970 0.15925 -0.88021 1.20180 -2.98243 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.013390 0.002220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122345e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17 4 5 18 5 6 5 10 7 8 9 13 11 19 12 20 10 21 15 14 22 14 23 24 25 26 27 16 17 28 29 30 1.4039 1.3731 1.0119 1.3382 1.3448 1.3507 1.3407 1.4081 1.4033 1.3903 1.4985 1.389 1.0853 1.3959 1.0774 1.4012 1.0809 1.4288 1.3973 1.0843 1.393 1.0846 1.0939 1.0939 1.0904 1.0837 1.2076 1.453 1.0938 1.0941 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 5 5 5 1 1 7 1 1 2 2 2 9 4 4 11 4 4 12 6 6 10 3 3 9 7 7 14 8 8 14 6 6 6 24 24 25 11 11 12 16 16 16 28 28 29 1 1 1 2 3 4 4 4 5 5 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 13 13 13 14 14 14 17 17 17 17 17 17 5 18 18 6 10 7 8 8 2 3 3 9 13 13 11 19 19 12 20 20 10 21 21 9 15 15 14 22 22 14 23 23 24 25 26 25 26 26 12 27 27 28 29 30 29 30 30 132.5369 114.8482 112.6148 117.0257 116.1354 116.2448 125.019 118.7362 120.3267 113.4787 126.1945 121.4418 116.7931 121.7651 120.7686 119.3118 119.9195 119.7971 119.8145 120.3885 117.2088 121.6612 121.13 121.9938 117.6427 120.3635 120.5018 119.2421 120.2561 121.3696 118.6639 119.9665 109.9662 109.967 111.5853 107.3094 108.9531 108.9531 118.8268 120.5369 120.6363 110.6629 110.5426 110.9388 107.9417 108.3942 108.2608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 10 15 10 15 16 15 16 17 16 21 19 21 -1 -1 -2 178.9034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9885 180.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5 5 18 18 4 4 18 18 6 6 5 5 10 10 5 5 1 1 8 8 1 1 7 7 2 2 13 13 2 2 2 9 9 9 4 4 19 19 4 4 20 20 6 6 21 21 3 3 3 9 9 9 7 7 22 22 8 8 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 5 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 17 17 14 14 14 14 14 14 14 7 8 7 8 2 3 2 3 1 3 9 13 1 2 9 15 11 19 11 19 12 20 12 20 10 21 10 21 24 25 26 24 25 26 14 22 14 22 14 23 14 23 3 15 3 15 28 29 30 28 29 30 12 27 12 27 11 27 11 -179.9632 0.041 -0.0058 -180.0016 -0.0373 -180.0339 -179.9954 0.0079 179.9999 -0.004 0.0015 180.0014 -180.0029 0.0007 0.0051 -179.9927 -179.9971 0.0033 -0.001 -180.0006 179.9971 -0.0029 0.0014 180.0013 0.0037 -179.9987 -179.9961 0.0014 -58.9792 58.9771 -180.0007 121.0207 -121.023 -0.0008 0.0002 -179.9997 -180.0002 -0.0001 -0.001 -180.0003 -180.001 -0.0002 -0.0072 179.9905 179.9952 -0.0071 130.0216 -110.6882 9.5659 -49.9899 69.3002 -170.4456 0.0002 179.9999 180.0001 -0.0002 0.0002 180.0005 179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 469 A 452 A 452 716 469 59 59 1038.3763915016 30 30 30 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 -0.0208149099 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.351967 0.000000 2.277583 2.397897 0.000000 1.403861 3.000308 3.653631 0.000000 1.373070 1.338222 1.350672 2.542147 0.000000 3.558484 1.344832 2.749031 4.340696 2.287997 0.000000 2.387840 4.379880 4.611652 1.408079 3.728937 5.708863 0.000000 2.490232 2.971083 4.451844 1.403339 3.140462 4.250572 2.419109 0.000000 4.049836 2.385852 2.398213 5.134308 2.678160 1.390340 6.396447 5.343254 0.000000 3.501143 2.734299 1.340703 4.805247 2.284105 2.382822 5.880453 5.377789 1.401180 0.000000 3.676918 5.383485 5.942758 2.431656 4.951290 6.728047 1.388966 2.793575 7.565952 7.174257 0.000000 3.741594 4.323443 5.821703 2.421709 4.527540 5.554493 2.774060 1.395873 6.707574 6.773369 2.402088 0.000000 4.774804 2.422951 4.246574 5.265133 3.647950 1.498453 6.672805 4.789535 2.524267 3.781885 7.501760 5.902916 0.000000 4.219311 5.373951 6.467591 2.818528 5.288827 6.675873 2.419058 2.431756 7.713324 7.572769 1.397300 1.393031 7.182393 0.000000 4.646830 4.162974 2.369945 6.020836 3.590926 3.702782 6.953275 6.727945 2.455387 1.428844 8.301598 8.117954 4.978616 8.829753 0.000000 5.724972 5.370545 3.475936 7.119302 4.755943 4.861001 7.959920 7.896250 3.548507 2.636315 9.330653 9.280064 6.059689 9.937275 1.207591 0.000000 7.077740 6.823520 4.870999 8.480321 6.179361 6.279345 9.235080 9.315203 4.935087 4.089256 10.618660 10.691635 7.412505 11.296979 2.660581 1.452990 0.000000 1.011877 3.210593 2.320393 2.046603 1.994428 4.282419 2.475848 3.348791 4.505268 3.658001 3.863174 4.467831 5.610861 4.689377 4.556994 5.507761 6.761158 0.000000 2.579255 4.855817 4.531303 2.158012 3.940459 6.122052 1.085348 3.401836 6.597786 5.862476 2.147336 3.859407 7.247347 3.400974 6.759662 7.659709 8.840224 2.216946 0.000000 2.753035 2.290993 4.250093 2.152616 2.901136 3.431807 3.398556 1.077438 4.658371 4.944759 3.871001 2.151959 3.777603 3.405476 6.355094 7.555037 9.001510 3.740788 4.295782 0.000000 5.130461 3.368300 3.373970 6.202158 3.759034 2.163098 7.475557 6.339198 1.080888 2.167391 8.633230 7.679905 2.769255 8.735914 2.699819 3.544351 4.772265 5.561787 7.673814 5.582063 0.000000 4.526888 6.399334 6.738930 3.407762 5.858598 7.743178 2.139278 3.877850 8.513172 8.018145 1.084345 3.390105 8.566111 2.157573 9.062220 10.032189 11.260195 4.524804 2.460029 4.955286 9.588875 0.000000 4.622775 4.752220 6.549945 3.396656 5.212475 5.850076 3.858657 2.139484 7.114340 7.371370 3.389168 1.084647 5.924439 2.150910 8.762612 9.950803 11.385820 5.431375 4.944004 2.461281 8.012101 4.293560 0.000000 4.954292 2.714315 4.719639 5.266506 3.974718 2.135754 6.653877 4.637265 3.238440 4.398134 7.372886 5.634229 1.093912 6.944501 5.628478 6.721454 8.080095 5.841000 7.306472 3.607333 3.528113 8.443521 5.558371 0.000000 4.954279 2.714314 4.719658 5.266267 3.974709 2.135765 6.653536 4.636972 3.238461 4.398187 7.372427 5.633786 1.093911 6.943995 5.628594 6.721605 8.080080 5.840963 7.306173 3.607180 3.528128 8.443029 5.557910 1.762204 0.000000 5.670668 3.344013 4.782197 6.281727 4.438906 2.153241 7.684547 5.870953 2.636884 4.028669 8.561582 6.993169 1.090377 8.270567 4.999456 5.952537 7.201371 6.432517 8.199764 4.866695 2.429358 9.618833 6.996427 1.777745 1.777745 0.000000 5.302731 6.382634 7.550303 3.902198 6.361243 7.659595 3.402247 3.413416 8.743490 8.645214 2.159982 2.157178 8.060082 1.083673 9.911001 11.020762 12.380240 5.750620 4.297047 4.300075 9.750810 2.494274 2.487042 7.765636 7.765073 9.150346 0.000000 7.713920 7.279665 5.485313 9.104380 6.746031 6.619274 9.913036 9.871570 5.253590 4.587190 11.286883 11.254619 7.638074 11.914784 3.214089 2.104564 1.093799 7.456900 9.559226 9.496156 4.936913 11.956578 11.904993 8.232885 8.399203 7.321050 12.996240 0.000000 7.621716 7.278173 5.420465 9.012752 6.695528 6.670241 9.786812 9.813252 5.321208 4.586556 11.162547 11.189409 7.729888 11.818651 3.212070 2.103305 1.094095 7.331026 9.406972 9.469074 5.064459 11.812258 11.860481 8.501215 8.299945 7.452840 12.898967 1.769389 0.000000 7.200045 7.289853 5.129074 8.597276 6.476324 6.917817 9.202003 9.559718 5.638827 4.600721 10.590462 10.904191 8.156575 11.385522 3.217501 2.107486 1.093178 6.738474 8.689262 9.362666 5.629509 11.142476 11.673626 8.781321 8.815181 8.047881 12.461516 1.773714 1.772462 0.000000 C14H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,-.9178,-.0007;-.0199,1.2434,-.0003;1.3232,-.743,-.0004;-2.3298,-.6714,-.0003;.1438,-.0847,-.0004;1.0943,1.9965,0;-3.1644,-1.8054,0;-2.9208,.6014,-.0001;2.3594,1.4198,.0001;2.4255,.0202,-.0002;-4.5468,-1.6702,.0004;-4.3116,.7203,.0003;.905,3.4829,.0002;-5.1355,-.4029,.0006;3.691,-.6431,-.0003;4.7711,-1.1832,-.0004;6.0706,-1.8332,.0004;-.6903,-1.8964,-.0008;-2.7172,-2.7943,-.0001;-2.2986,1.481,-.0003;3.2572,2.0216,.0004;-5.1661,-2.5603,.0006;-4.7489,1.7129,.0004;.3323,3.7867,-.8809;.332,3.7864,.8813;1.86,4.009,.0005;-6.2139,-.2968,.0009;6.71,-1.4188,-.7844;6.5744,-1.683,.9599;5.9697,-2.9085,-.1689; 1.0097512 0.2108116 0.1747800 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= 452 RedAO= T EigKep= 1.62D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 8.38D-07 NBFU= 449 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= 462 462 462 462 462 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -705.757063014150 -705.757063014 1 7.026251927489e+02 -3.717242866142e+03 1.270498188743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324171920 LenY= 11323951490 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9298 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5292606483. 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= 102378 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.47D-14 1.08D-09 XBig12= 4.02D+02 1.23D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.47D-14 1.08D-09 XBig12= 5.49D+01 1.22D+00. 90 vectors produced by pass 2 Test12= 2.47D-14 1.08D-09 XBig12= 7.36D-01 1.25D-01. 90 vectors produced by pass 3 Test12= 2.47D-14 1.08D-09 XBig12= 3.76D-03 7.10D-03. 90 vectors produced by pass 4 Test12= 2.47D-14 1.08D-09 XBig12= 9.81D-06 2.70D-04. 85 vectors produced by pass 5 Test12= 2.47D-14 1.08D-09 XBig12= 1.70D-08 1.29D-05. 35 vectors produced by pass 6 Test12= 2.47D-14 1.08D-09 XBig12= 2.50D-11 4.62D-07. 3 vectors produced by pass 7 Test12= 2.47D-14 1.08D-09 XBig12= 3.15D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 573 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.122 -16.535 300.618 0.218 -0.113 151.481 431.784 -23.702 322.036 0.225 -0.121 158.976 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11899.200S 2023-01-11T21:00:01.000 -14.35214 -14.32006 -14.31312 -10.28630 -10.25123 -10.23435 -10.22746 -10.19167 -10.18578 -10.17857 -10.17636 -10.17535 -10.17521 -10.17502 -10.16980 -10.16918 -10.16437 -1.01678 -0.94334 -0.90509 -0.85521 -0.81147 -0.78845 -0.75117 -0.74879 -0.73686 -0.71078 -0.66576 -0.64779 -0.61473 -0.60155 -0.55859 -0.53833 -0.51346 -0.50233 -0.48291 -0.47098 -0.46263 -0.45471 -0.44194 -0.43490 -0.43073 -0.43014 -0.42163 -0.41916 -0.40242 -0.39360 -0.38831 -0.36723 -0.35534 -0.34768 -0.32311 -0.32071 -0.28737 -0.28312 -0.26562 -0.26292 -0.25998 -0.21509 -0.06468 -0.03262 -0.01712 0.00168 0.00857 0.01221 0.01937 0.02469 0.03381 0.03740 0.04003 0.04105 0.04818 0.05262 0.05381 0.05581 0.06423 0.06484 0.06934 0.07334 0.07793 0.07905 0.08807 0.08826 0.09600 0.09907 0.10286 0.10999 0.11587 0.11863 0.12545 0.12654 0.13372 0.13608 0.13839 0.14010 0.14463 0.15226 0.15630 0.15720 0.16327 0.16674 0.17286 0.17464 0.17911 0.18571 0.18666 0.19148 0.19547 0.19987 0.20414 0.20496 0.20617 0.20758 0.20876 0.21408 0.21588 0.21713 0.21799 0.22432 0.22655 0.23253 0.23445 0.23760 0.24124 0.24542 0.25120 0.25409 0.25644 0.26008 0.26478 0.27030 0.27069 0.27401 0.28001 0.28061 0.29011 0.29420 0.30285 0.30574 0.31520 0.31846 0.32341 0.32865 0.33932 0.34281 0.35005 0.35478 0.35727 0.36536 0.37271 0.38687 0.38997 0.40550 0.41647 0.42709 0.42792 0.44231 0.44527 0.44571 0.45861 0.47510 0.48155 0.49192 0.51150 0.52951 0.53229 0.53334 0.54206 0.54962 0.55011 0.55608 0.56875 0.57153 0.57747 0.57868 0.59007 0.59093 0.59903 0.60503 0.60536 0.61373 0.61719 0.62210 0.62967 0.63650 0.64813 0.65060 0.65242 0.66835 0.67271 0.68202 0.69569 0.70007 0.70046 0.70941 0.71063 0.72792 0.73541 0.73761 0.74859 0.75576 0.76341 0.76543 0.76762 0.79176 0.80909 0.81276 0.82112 0.82836 0.83591 0.84914 0.85567 0.86324 0.87360 0.88105 0.88416 0.88961 0.90370 0.90739 0.91613 0.92840 0.93010 0.93232 0.95876 0.96137 0.97676 0.98396 0.98604 0.99678 1.00856 1.01152 1.01259 1.02432 1.04467 1.05549 1.06037 1.08421 1.08698 1.09213 1.09703 1.11295 1.12256 1.13284 1.15479 1.15966 1.19405 1.19970 1.20279 1.21118 1.22915 1.24356 1.25381 1.27195 1.29018 1.31493 1.33534 1.36427 1.38118 1.39329 1.41784 1.42244 1.45182 1.46149 1.48569 1.49711 1.50700 1.51631 1.52221 1.53036 1.53398 1.54922 1.55941 1.56502 1.56813 1.57180 1.57348 1.57907 1.58460 1.59689 1.61582 1.63757 1.64710 1.65913 1.66082 1.66795 1.67164 1.67961 1.70911 1.71963 1.74097 1.74632 1.75710 1.78129 1.78396 1.78896 1.81522 1.82396 1.83238 1.83569 1.85327 1.87286 1.89488 1.90914 1.92107 1.93128 1.93332 1.95045 1.95776 1.96627 1.97157 1.97982 1.99425 2.00733 2.01158 2.02963 2.06087 2.06450 2.08328 2.11289 2.13857 2.14993 2.15910 2.16983 2.18419 2.20214 2.21327 2.24822 2.26845 2.29962 2.30049 2.32690 2.33036 2.35577 2.37930 2.39956 2.40178 2.41086 2.43207 2.43881 2.44449 2.45286 2.46806 2.48051 2.49889 2.51744 2.52837 2.54092 2.54672 2.55587 2.58862 2.59096 2.61885 2.62680 2.65280 2.66029 2.67689 2.68387 2.68986 2.70508 2.71964 2.72873 2.72966 2.74962 2.76892 2.77018 2.78256 2.79065 2.79614 2.79918 2.81844 2.82286 2.83403 2.84198 2.84542 2.86015 2.86575 2.87857 2.90304 2.91594 2.93828 2.94437 2.96716 2.97157 2.97725 3.00074 3.01464 3.04348 3.05440 3.07862 3.09747 3.12078 3.14265 3.19510 3.20588 3.27005 3.29061 3.34259 3.37401 3.40512 3.43770 3.50390 3.52193 3.52604 3.55425 3.59492 3.64862 3.67330 3.70222 3.73418 3.79850 3.81246 3.82036 3.83612 3.90070 3.92701 3.93612 3.94153 3.94690 4.00669 4.05507 4.06764 4.15992 4.19539 4.27085 4.39759 4.44011 4.56368 4.77965 4.85357 4.94222 5.31234 5.35959 23.51832 23.64194 23.80613 23.88748 23.93112 23.95762 23.96046 23.96501 23.99959 24.06540 24.10341 24.10441 24.19654 25.11510 35.60716 35.71180 35.71856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.275400 -0.195522 -0.010289 -0.340776 0.047572 0.676570 -0.331878 0.640914 -1.189986 0.185521 -0.415875 -0.559391 -0.520229 -0.025753 0.263789 0.014704 -0.454950 0.370375 0.157208 0.194768 0.174879 0.165406 0.161851 0.181746 0.181753 0.170934 0.160654 0.190260 0.191108 0.190038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C 0.094975 -0.195522 -0.010289 -0.340776 0.047572 0.676570 -0.174670 0.835682 -1.015107 0.185521 -0.250469 -0.397540 0.014204 0.134901 0.263789 0.014704 0.116455 0.00000 1.37397095e+00 1.68705222e-01 3.86800944e-03 4.38121533e+02 -1.65350918e+01 3.00618094e+02 2.18046667e-01 -1.12728073e-01 1.51480735e+02 -15.8614 -6.2305 -0.0008 -0.0006 0.0001 7.5067 7.9893 29.8427 35.9851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.6209 29.0327 35.8144 56.7979 76.4971 92.8166 112.4399 165.6124 196.5286 233.7991 249.2194 258.7476 269.6887 318.2347 405.5251 418.1561 420.4771 425.3928 516.7113 554.5520 565.6027 570.5766 602.7321 622.9803 638.6292 694.8403 705.5466 733.2896 767.1443 799.6575 824.5454 848.4647 858.0884 889.0413 917.4019 983.3044 991.9859 1003.9584 1007.8459 1020.0871 1040.8578 1047.4649 1048.2711 1054.6053 1059.8530 1100.1815 1118.2983 1176.0757 1201.5635 1216.2266 1240.7172 1272.0779 1320.4825 1352.9433 1362.1995 1393.9408 1398.5277 1406.7994 1444.4808 1446.3450 1454.9377 1459.0777 1467.6384 1483.7530 1517.7880 1553.6401 1573.7482 1603.7891 1634.3713 1637.8980 2329.4321 3028.5963 3034.3645 3090.3018 3090.8123 3097.2893 3125.5755 3163.4826 3169.8397 3179.5150 3192.9995 3218.6999 3247.0431 3587.0878 1.0153 4.1640 4.5906 3.9938 1.9758 1.5125 4.3554 5.2334 3.6368 4.8922 5.0611 5.4341 3.7408 4.7912 4.0729 3.1249 5.3250 5.7815 2.8125 5.4759 7.3951 1.1143 3.7589 6.4087 6.5004 5.5041 2.0457 6.6589 1.7054 4.7804 5.6594 1.2596 1.4843 5.3265 1.4286 4.7127 1.3467 1.2736 6.1633 2.4998 1.4225 1.8982 1.5333 1.6323 3.0074 2.1949 2.0855 1.0897 1.1463 1.6685 4.2914 4.6651 3.1012 1.9955 4.0528 1.5676 1.2567 1.9785 1.0380 1.0374 3.7958 1.0420 1.2465 2.8122 2.2908 5.4908 3.0834 4.9112 3.5447 3.6183 11.9325 1.0346 1.0373 1.1014 1.1006 1.1022 1.1025 1.0875 1.0889 1.0932 1.0978 1.0942 1.0924 1.0766 0.0001 0.0021 0.0035 0.0076 0.0068 0.0077 0.0324 0.0846 0.0828 0.1576 0.1852 0.2144 0.1603 0.2859 0.3946 0.3219 0.5547 0.6164 0.4424 0.9922 1.3939 0.2137 0.8046 1.4654 1.5620 1.5657 0.6000 2.1096 0.5913 1.8010 2.2670 0.5343 0.6439 2.4805 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -705.757063 5.03E-9 2.326E-6 0.2381263 0.2530154 -705.5040476 -705.5031035 -705.5628073 11.6138615,2.5911106,-14.2049721,2.0252503,0.0747365,0.0977052 C01 [X(C14H13N3)] -1.3696049 -0.2010332 -0.0063791 -3.7175724 -0.0822225 -0.0043265 0.2492601 -0.5076834 0.0003422 -0.0031412 0.000179 -0.4523366 -1.8396691 -0.1548717 -0.0040261 1.2905667 -1.0214115 -0.0007324 0.0035832 -0.0029913 -0.4083309 -2.5035806 0.218044 -0.0019267 -0.6232264 -0.8948325 -0.0025145 -0.0051695 -0.002217 -0.4041655 2.3106257 0.4964264 0.0044488 1.0376359 0.3193258 0.0019287 0.0066123 0.0011528 0.140053 3.9801781 -0.2805751 0.0043074 -1.3528906 0.7734564 -0.0006357 -0.0017757 0.0020991 0.4236517 1.5479353 0.7128778 0.0066808 -0.1659599 1.5063355 0.0072443 0.0022064 0.0063335 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1425,-.6205,.0018;-.3243,1.218,.0077;-1.0936,-1.0531,-.0031;2.41,-.017,.0055;-.1306,-.1061,.0022;-1.5982,1.6492,.0078;3.5151,-.8896,.0026;2.643,1.3668,.0117;-2.6655,.7582,.0025;-2.3586,-.609,-.0029;4.8124,-.3933,.006;3.9527,1.8497,.015;-1.8091,3.1327,.014;5.0445,.9846,.0122;-3.4034,-1.5837,-.0083;-4.302,-2.3904,-.0129;-5.383,-3.3612,-.0192;1.1533,-1.6323,-.0027;3.3457,-1.9616,-.0022;1.8101,2.0503,.014;-3.6906,1.1008,.0026;5.6452,-1.0877,.0037;4.1116,2.9226,.0198;-1.3383,3.5733,.8976;-1.3359,3.5809,-.8645;-2.8694,3.3871,.0136;6.0564,1.3725,.0148;-6.1102,-3.1343,.7657;-5.9075,-3.3455,-.9793;-5.0012,-4.3721,.146; Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H13N3)] 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 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1425,-.6205,.0018;-.3243,1.218,.0077;-1.0936,-1.0531,-.0031;2.41,-.017,.0055;-.1306,-.1061,.0022;-1.5982,1.6492,.0078;3.5151,-.8896,.0026;2.643,1.3668,.0117;-2.6655,.7582,.0025;-2.3586,-.609,-.0029;4.8124,-.3933,.006;3.9527,1.8497,.015;-1.8091,3.1327,.014;5.0445,.9846,.0122;-3.4034,-1.5837,-.0083;-4.302,-2.3904,-.0129;-5.383,-3.3612,-.0192;1.1533,-1.6323,-.0027;3.3457,-1.9616,-.0022;1.8101,2.0503,.014;-3.6906,1.1008,.0026;5.6452,-1.0877,.0037;4.1116,2.9226,.0198;-1.3383,3.5733,.8976;-1.3359,3.5809,-.8645;-2.8694,3.3871,.0136;6.0564,1.3725,.0148;-6.1102,-3.1343,.7657;-5.9075,-3.3455,-.9793;-5.0012,-4.3721,.146; oldchk=/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF4/opt- #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 mepanipyrim CONF4 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 24 25 26 27 28 29 30 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 469 A 452 A 452 716 469 59 59 1038.3763915016 30 30 30 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 -0.0208149099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.351967 0.000000 2.277583 2.397897 0.000000 1.403861 3.000308 3.653631 0.000000 1.373070 1.338222 1.350672 2.542147 0.000000 3.558484 1.344832 2.749031 4.340696 2.287997 0.000000 2.387840 4.379880 4.611652 1.408079 3.728937 5.708863 0.000000 2.490232 2.971083 4.451844 1.403339 3.140462 4.250572 2.419109 0.000000 4.049836 2.385852 2.398213 5.134308 2.678160 1.390340 6.396447 5.343254 0.000000 3.501143 2.734299 1.340703 4.805247 2.284105 2.382822 5.880453 5.377789 1.401180 0.000000 3.676918 5.383485 5.942758 2.431656 4.951290 6.728047 1.388966 2.793575 7.565952 7.174257 0.000000 3.741594 4.323443 5.821703 2.421709 4.527540 5.554493 2.774060 1.395873 6.707574 6.773369 2.402088 0.000000 4.774804 2.422951 4.246574 5.265133 3.647950 1.498453 6.672805 4.789535 2.524267 3.781885 7.501760 5.902916 0.000000 4.219311 5.373951 6.467591 2.818528 5.288827 6.675873 2.419058 2.431756 7.713324 7.572769 1.397300 1.393031 7.182393 0.000000 4.646830 4.162974 2.369945 6.020836 3.590926 3.702782 6.953275 6.727945 2.455387 1.428844 8.301598 8.117954 4.978616 8.829753 0.000000 5.724972 5.370545 3.475936 7.119302 4.755943 4.861001 7.959920 7.896250 3.548507 2.636315 9.330653 9.280064 6.059689 9.937275 1.207591 0.000000 7.077740 6.823520 4.870999 8.480321 6.179361 6.279345 9.235080 9.315203 4.935087 4.089256 10.618660 10.691635 7.412505 11.296979 2.660581 1.452990 0.000000 1.011877 3.210593 2.320393 2.046603 1.994428 4.282419 2.475848 3.348791 4.505268 3.658001 3.863174 4.467831 5.610861 4.689377 4.556994 5.507761 6.761158 0.000000 2.579255 4.855817 4.531303 2.158012 3.940459 6.122052 1.085348 3.401836 6.597786 5.862476 2.147336 3.859407 7.247347 3.400974 6.759662 7.659709 8.840224 2.216946 0.000000 2.753035 2.290993 4.250093 2.152616 2.901136 3.431807 3.398556 1.077438 4.658371 4.944759 3.871001 2.151959 3.777603 3.405476 6.355094 7.555037 9.001510 3.740788 4.295782 0.000000 5.130461 3.368300 3.373970 6.202158 3.759034 2.163098 7.475557 6.339198 1.080888 2.167391 8.633230 7.679905 2.769255 8.735914 2.699819 3.544351 4.772265 5.561787 7.673814 5.582063 0.000000 4.526888 6.399334 6.738930 3.407762 5.858598 7.743178 2.139278 3.877850 8.513172 8.018145 1.084345 3.390105 8.566111 2.157573 9.062220 10.032189 11.260195 4.524804 2.460029 4.955286 9.588875 0.000000 4.622775 4.752220 6.549945 3.396656 5.212475 5.850076 3.858657 2.139484 7.114340 7.371370 3.389168 1.084647 5.924439 2.150910 8.762612 9.950803 11.385820 5.431375 4.944004 2.461281 8.012101 4.293560 0.000000 4.954292 2.714315 4.719639 5.266506 3.974718 2.135754 6.653877 4.637265 3.238440 4.398134 7.372886 5.634229 1.093912 6.944501 5.628478 6.721454 8.080095 5.841000 7.306472 3.607333 3.528113 8.443521 5.558371 0.000000 4.954279 2.714314 4.719658 5.266267 3.974709 2.135765 6.653536 4.636972 3.238461 4.398187 7.372427 5.633786 1.093911 6.943995 5.628594 6.721605 8.080080 5.840963 7.306173 3.607180 3.528128 8.443029 5.557910 1.762204 0.000000 5.670668 3.344013 4.782197 6.281727 4.438906 2.153241 7.684547 5.870953 2.636884 4.028669 8.561582 6.993169 1.090377 8.270567 4.999456 5.952537 7.201371 6.432517 8.199764 4.866695 2.429358 9.618833 6.996427 1.777745 1.777745 0.000000 5.302731 6.382634 7.550303 3.902198 6.361243 7.659595 3.402247 3.413416 8.743490 8.645214 2.159982 2.157178 8.060082 1.083673 9.911001 11.020762 12.380240 5.750620 4.297047 4.300075 9.750810 2.494274 2.487042 7.765636 7.765073 9.150346 0.000000 7.713920 7.279665 5.485313 9.104380 6.746031 6.619274 9.913036 9.871570 5.253590 4.587190 11.286883 11.254619 7.638074 11.914784 3.214089 2.104564 1.093799 7.456900 9.559226 9.496156 4.936913 11.956578 11.904993 8.232885 8.399203 7.321050 12.996240 0.000000 7.621716 7.278173 5.420465 9.012752 6.695528 6.670241 9.786812 9.813252 5.321208 4.586556 11.162547 11.189409 7.729888 11.818651 3.212070 2.103305 1.094095 7.331026 9.406972 9.469074 5.064459 11.812258 11.860481 8.501215 8.299945 7.452840 12.898967 1.769389 0.000000 7.200045 7.289853 5.129074 8.597276 6.476324 6.917817 9.202003 9.559718 5.638827 4.600721 10.590462 10.904191 8.156575 11.385522 3.217501 2.107486 1.093178 6.738474 8.689262 9.362666 5.629509 11.142476 11.673626 8.781321 8.815181 8.047881 12.461516 1.773714 1.772462 0.000000 C14H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,-.9178,-.0007;-.0199,1.2434,-.0003;1.3232,-.743,-.0004;-2.3298,-.6714,-.0003;.1438,-.0847,-.0004;1.0943,1.9965,0;-3.1644,-1.8054,0;-2.9208,.6014,-.0001;2.3594,1.4198,.0001;2.4255,.0202,-.0002;-4.5468,-1.6702,.0004;-4.3116,.7203,.0003;.905,3.4829,.0002;-5.1355,-.4029,.0006;3.691,-.6431,-.0003;4.7711,-1.1832,-.0004;6.0706,-1.8332,.0004;-.6903,-1.8964,-.0008;-2.7172,-2.7943,-.0001;-2.2986,1.481,-.0003;3.2572,2.0216,.0004;-5.1661,-2.5603,.0006;-4.7489,1.7129,.0004;.3323,3.7867,-.8809;.332,3.7864,.8813;1.86,4.009,.0005;-6.2139,-.2968,.0009;6.71,-1.4188,-.7844;6.5744,-1.683,.9599;5.9697,-2.9085,-.1689; 1.0097512 0.2108116 0.1747800 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= 452 RedAO= T EigKep= 1.62D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 8.38D-07 NBFU= 449 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= 462 462 462 462 462 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -705.757063014095 -705.757063014 1 7.026251910630e+02 -3.717242867226e+03 1.270498191513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324171920 LenY= 11323951490 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. PT149.400S 2023-01-11T21:00:20.000 -14.35214 -14.32006 -14.31312 -10.28630 -10.25123 -10.23435 -10.22746 -10.19167 -10.18578 -10.17857 -10.17636 -10.17535 -10.17521 -10.17502 -10.16980 -10.16918 -10.16437 -1.01678 -0.94334 -0.90509 -0.85521 -0.81147 -0.78845 -0.75117 -0.74879 -0.73686 -0.71078 -0.66576 -0.64779 -0.61473 -0.60155 -0.55859 -0.53833 -0.51346 -0.50233 -0.48291 -0.47098 -0.46263 -0.45471 -0.44194 -0.43490 -0.43073 -0.43014 -0.42163 -0.41916 -0.40242 -0.39360 -0.38831 -0.36723 -0.35534 -0.34768 -0.32311 -0.32071 -0.28737 -0.28312 -0.26562 -0.26292 -0.25998 -0.21509 -0.06468 -0.03262 -0.01712 0.00168 0.00857 0.01221 0.01937 0.02469 0.03381 0.03740 0.04003 0.04105 0.04818 0.05262 0.05381 0.05581 0.06423 0.06484 0.06934 0.07334 0.07793 0.07905 0.08807 0.08826 0.09600 0.09907 0.10286 0.10999 0.11587 0.11863 0.12545 0.12654 0.13372 0.13608 0.13839 0.14010 0.14463 0.15226 0.15630 0.15720 0.16327 0.16674 0.17286 0.17464 0.17911 0.18571 0.18666 0.19148 0.19547 0.19987 0.20414 0.20496 0.20617 0.20758 0.20876 0.21408 0.21588 0.21713 0.21799 0.22432 0.22655 0.23253 0.23445 0.23760 0.24124 0.24542 0.25120 0.25409 0.25644 0.26008 0.26478 0.27030 0.27069 0.27401 0.28001 0.28061 0.29011 0.29420 0.30285 0.30574 0.31520 0.31846 0.32341 0.32865 0.33932 0.34281 0.35005 0.35478 0.35727 0.36536 0.37271 0.38687 0.38997 0.40550 0.41647 0.42709 0.42792 0.44231 0.44527 0.44571 0.45861 0.47510 0.48155 0.49192 0.51150 0.52951 0.53229 0.53334 0.54206 0.54962 0.55011 0.55608 0.56875 0.57153 0.57747 0.57868 0.59007 0.59093 0.59903 0.60503 0.60536 0.61373 0.61719 0.62210 0.62967 0.63650 0.64813 0.65060 0.65242 0.66835 0.67271 0.68202 0.69569 0.70007 0.70046 0.70941 0.71063 0.72792 0.73541 0.73761 0.74859 0.75576 0.76341 0.76543 0.76762 0.79176 0.80909 0.81276 0.82112 0.82836 0.83591 0.84914 0.85567 0.86324 0.87360 0.88105 0.88416 0.88961 0.90370 0.90739 0.91613 0.92840 0.93010 0.93232 0.95876 0.96137 0.97676 0.98396 0.98604 0.99678 1.00856 1.01152 1.01259 1.02432 1.04467 1.05549 1.06037 1.08421 1.08698 1.09213 1.09703 1.11295 1.12256 1.13284 1.15479 1.15966 1.19405 1.19970 1.20279 1.21118 1.22915 1.24356 1.25381 1.27195 1.29018 1.31493 1.33534 1.36427 1.38118 1.39329 1.41784 1.42244 1.45182 1.46149 1.48569 1.49711 1.50700 1.51631 1.52221 1.53036 1.53398 1.54922 1.55941 1.56502 1.56813 1.57180 1.57348 1.57907 1.58460 1.59689 1.61582 1.63757 1.64710 1.65913 1.66082 1.66795 1.67164 1.67961 1.70911 1.71963 1.74097 1.74632 1.75710 1.78129 1.78396 1.78896 1.81522 1.82396 1.83238 1.83569 1.85327 1.87286 1.89488 1.90914 1.92107 1.93128 1.93332 1.95045 1.95776 1.96627 1.97157 1.97982 1.99425 2.00733 2.01158 2.02963 2.06087 2.06450 2.08328 2.11289 2.13857 2.14993 2.15910 2.16983 2.18419 2.20214 2.21327 2.24822 2.26845 2.29962 2.30049 2.32690 2.33036 2.35577 2.37930 2.39956 2.40178 2.41086 2.43207 2.43881 2.44449 2.45286 2.46806 2.48051 2.49889 2.51744 2.52837 2.54092 2.54672 2.55587 2.58862 2.59096 2.61885 2.62680 2.65280 2.66029 2.67689 2.68387 2.68986 2.70508 2.71964 2.72873 2.72966 2.74962 2.76892 2.77018 2.78256 2.79065 2.79614 2.79918 2.81844 2.82286 2.83403 2.84198 2.84542 2.86015 2.86575 2.87857 2.90304 2.91594 2.93828 2.94437 2.96716 2.97157 2.97725 3.00074 3.01464 3.04348 3.05440 3.07862 3.09747 3.12078 3.14265 3.19510 3.20588 3.27005 3.29061 3.34259 3.37401 3.40512 3.43770 3.50390 3.52193 3.52604 3.55425 3.59492 3.64862 3.67330 3.70222 3.73418 3.79850 3.81246 3.82036 3.83612 3.90070 3.92701 3.93612 3.94153 3.94690 4.00669 4.05507 4.06764 4.15992 4.19539 4.27085 4.39759 4.44011 4.56368 4.77965 4.85357 4.94222 5.31234 5.35959 23.51832 23.64194 23.80613 23.88748 23.93112 23.95762 23.96046 23.96501 23.99959 24.06540 24.10341 24.10441 24.19654 25.11511 35.60716 35.71180 35.71856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.275401 -0.195520 -0.010289 -0.340776 0.047572 0.676569 -0.331878 0.640914 -1.189986 0.185520 -0.415875 -0.559391 -0.520229 -0.025753 0.263790 0.014702 -0.454951 0.370375 0.157208 0.194768 0.174879 0.165406 0.161851 0.181746 0.181753 0.170934 0.160654 0.190260 0.191108 0.190038 0.00000 3.4923 0.4288 0.0098 3.5185 -69.9741 -83.1905 -105.2428 0.7555 0.0531 -0.0144 16.1617 2.9453 -19.1070 0.7555 0.0531 -0.0144 159.7218 7.6843 0.4268 9.4328 -52.2635 0.2779 16.8752 3.4759 -0.2931 -0.2590 -5069.9524 -1352.5062 -134.1632 -344.5956 0.4042 31.5007 1.9379 2.7919 -0.8594 -1142.8774 -1220.3935 -285.8504 -2.5646 -1.2585 -16.2709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2023-01-11T00:00:00.000 0 Wavefunction mepanipyrim CONF4water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-705.757063 RMSD=7.851e-09 Dipole=-1.3696002,-0.201031,-0.0063788 Quadrupole=11.6138382,2.5911145,-14.2049526,2.0252358,0.0747378,0.0977052 PG=C01 [X(C14H13N3)] 0 1.142486573 -0.6205207555 0.0017631239 0 -0.3243363923 1.2179958702 0.0077261696 0 -1.0936296849 -1.0531227994 -0.0031364599 0 2.410000031 -0.0170120997 0.0054662731 0 -0.1305827682 -0.1061141917 0.0022387338 0 -1.5981676183 1.6491899304 0.0078359371 0 3.5151179476 -0.8895897472 0.0026471383 0 2.6430140334 1.3668326176 0.0117339074 0 -2.6654511118 0.7581664811 0.0025152222 0 -2.3586347013 -0.608998445 -0.0028904575 0 4.8123724372 -0.3932555753 0.0059732899 0 3.9526997953 1.8497129759 0.0150035352 0 -1.8091001979 3.1327101272 0.0139604162 0 5.0445423653 0.9846069753 0.0121974163 0 -3.4034194504 -1.583672323 -0.0083316906 0 -4.3020257836 -2.3903711338 -0.0128747847 0 -5.3830449859 -3.3612141651 -0.0192343753 0 1.153310982 -1.6323297417 -0.0026945719 0 3.345666197 -1.9616168319 -0.0021883467 0 1.8101110269 2.0503089236 0.0139933586 0 -3.6905930904 1.1008082845 0.002563783 0 5.6452079564 -1.0876500873 0.0036836966 0 4.1116100742 2.9226453877 0.0198394714 0 -1.3383085816 3.573293579 0.8976368035 0 -1.3358555747 3.5809322628 -0.8645486388 0 -2.869379232 3.3871300279 0.0135871526 0 6.0564237776 1.3724677625 0.0147965782 0 -6.1102310119 -3.1342953616 0.7656894472 0 -5.9075026915 -3.3455361992 -0.9793082249 0 -5.0012339842 -4.3721252399 0.1460423841 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H13N3)] 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 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1425,-.6205,.0018;-.3243,1.218,.0077;-1.0936,-1.0531,-.0031;2.41,-.017,.0055;-.1306,-.1061,.0022;-1.5982,1.6492,.0078;3.5151,-.8896,.0026;2.643,1.3668,.0117;-2.6655,.7582,.0025;-2.3586,-.609,-.0029;4.8124,-.3933,.006;3.9527,1.8497,.015;-1.8091,3.1327,.014;5.0445,.9846,.0122;-3.4034,-1.5837,-.0083;-4.302,-2.3904,-.0129;-5.383,-3.3612,-.0192;1.1533,-1.6323,-.0027;3.3457,-1.9616,-.0022;1.8101,2.0503,.014;-3.6906,1.1008,.0026;5.6452,-1.0877,.0037;4.1116,2.9226,.0198;-1.3383,3.5733,.8976;-1.3359,3.5809,-.8645;-2.8694,3.3871,.0136;6.0564,1.3725,.0148;-6.1102,-3.1343,.7657;-5.9075,-3.3455,-.9793;-5.0012,-4.3721,.146; oldchk=/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF4/opt- #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 mepanipyrim CONF4 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 24 25 26 27 28 29 30 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 469 A 452 A 452 716 469 59 59 1038.3763915016 30 30 30 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 -0.0208149099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.351967 0.000000 2.277583 2.397897 0.000000 1.403861 3.000308 3.653631 0.000000 1.373070 1.338222 1.350672 2.542147 0.000000 3.558484 1.344832 2.749031 4.340696 2.287997 0.000000 2.387840 4.379880 4.611652 1.408079 3.728937 5.708863 0.000000 2.490232 2.971083 4.451844 1.403339 3.140462 4.250572 2.419109 0.000000 4.049836 2.385852 2.398213 5.134308 2.678160 1.390340 6.396447 5.343254 0.000000 3.501143 2.734299 1.340703 4.805247 2.284105 2.382822 5.880453 5.377789 1.401180 0.000000 3.676918 5.383485 5.942758 2.431656 4.951290 6.728047 1.388966 2.793575 7.565952 7.174257 0.000000 3.741594 4.323443 5.821703 2.421709 4.527540 5.554493 2.774060 1.395873 6.707574 6.773369 2.402088 0.000000 4.774804 2.422951 4.246574 5.265133 3.647950 1.498453 6.672805 4.789535 2.524267 3.781885 7.501760 5.902916 0.000000 4.219311 5.373951 6.467591 2.818528 5.288827 6.675873 2.419058 2.431756 7.713324 7.572769 1.397300 1.393031 7.182393 0.000000 4.646830 4.162974 2.369945 6.020836 3.590926 3.702782 6.953275 6.727945 2.455387 1.428844 8.301598 8.117954 4.978616 8.829753 0.000000 5.724972 5.370545 3.475936 7.119302 4.755943 4.861001 7.959920 7.896250 3.548507 2.636315 9.330653 9.280064 6.059689 9.937275 1.207591 0.000000 7.077740 6.823520 4.870999 8.480321 6.179361 6.279345 9.235080 9.315203 4.935087 4.089256 10.618660 10.691635 7.412505 11.296979 2.660581 1.452990 0.000000 1.011877 3.210593 2.320393 2.046603 1.994428 4.282419 2.475848 3.348791 4.505268 3.658001 3.863174 4.467831 5.610861 4.689377 4.556994 5.507761 6.761158 0.000000 2.579255 4.855817 4.531303 2.158012 3.940459 6.122052 1.085348 3.401836 6.597786 5.862476 2.147336 3.859407 7.247347 3.400974 6.759662 7.659709 8.840224 2.216946 0.000000 2.753035 2.290993 4.250093 2.152616 2.901136 3.431807 3.398556 1.077438 4.658371 4.944759 3.871001 2.151959 3.777603 3.405476 6.355094 7.555037 9.001510 3.740788 4.295782 0.000000 5.130461 3.368300 3.373970 6.202158 3.759034 2.163098 7.475557 6.339198 1.080888 2.167391 8.633230 7.679905 2.769255 8.735914 2.699819 3.544351 4.772265 5.561787 7.673814 5.582063 0.000000 4.526888 6.399334 6.738930 3.407762 5.858598 7.743178 2.139278 3.877850 8.513172 8.018145 1.084345 3.390105 8.566111 2.157573 9.062220 10.032189 11.260195 4.524804 2.460029 4.955286 9.588875 0.000000 4.622775 4.752220 6.549945 3.396656 5.212475 5.850076 3.858657 2.139484 7.114340 7.371370 3.389168 1.084647 5.924439 2.150910 8.762612 9.950803 11.385820 5.431375 4.944004 2.461281 8.012101 4.293560 0.000000 4.954292 2.714315 4.719639 5.266506 3.974718 2.135754 6.653877 4.637265 3.238440 4.398134 7.372886 5.634229 1.093912 6.944501 5.628478 6.721454 8.080095 5.841000 7.306472 3.607333 3.528113 8.443521 5.558371 0.000000 4.954279 2.714314 4.719658 5.266267 3.974709 2.135765 6.653536 4.636972 3.238461 4.398187 7.372427 5.633786 1.093911 6.943995 5.628594 6.721605 8.080080 5.840963 7.306173 3.607180 3.528128 8.443029 5.557910 1.762204 0.000000 5.670668 3.344013 4.782197 6.281727 4.438906 2.153241 7.684547 5.870953 2.636884 4.028669 8.561582 6.993169 1.090377 8.270567 4.999456 5.952537 7.201371 6.432517 8.199764 4.866695 2.429358 9.618833 6.996427 1.777745 1.777745 0.000000 5.302731 6.382634 7.550303 3.902198 6.361243 7.659595 3.402247 3.413416 8.743490 8.645214 2.159982 2.157178 8.060082 1.083673 9.911001 11.020762 12.380240 5.750620 4.297047 4.300075 9.750810 2.494274 2.487042 7.765636 7.765073 9.150346 0.000000 7.713920 7.279665 5.485313 9.104380 6.746031 6.619274 9.913036 9.871570 5.253590 4.587190 11.286883 11.254619 7.638074 11.914784 3.214089 2.104564 1.093799 7.456900 9.559226 9.496156 4.936913 11.956578 11.904993 8.232885 8.399203 7.321050 12.996240 0.000000 7.621716 7.278173 5.420465 9.012752 6.695528 6.670241 9.786812 9.813252 5.321208 4.586556 11.162547 11.189409 7.729888 11.818651 3.212070 2.103305 1.094095 7.331026 9.406972 9.469074 5.064459 11.812258 11.860481 8.501215 8.299945 7.452840 12.898967 1.769389 0.000000 7.200045 7.289853 5.129074 8.597276 6.476324 6.917817 9.202003 9.559718 5.638827 4.600721 10.590462 10.904191 8.156575 11.385522 3.217501 2.107486 1.093178 6.738474 8.689262 9.362666 5.629509 11.142476 11.673626 8.781321 8.815181 8.047881 12.461516 1.773714 1.772462 0.000000 C14H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,-.9178,-.0007;-.0199,1.2434,-.0003;1.3232,-.743,-.0004;-2.3298,-.6714,-.0003;.1438,-.0847,-.0004;1.0943,1.9965,0;-3.1644,-1.8054,0;-2.9208,.6014,-.0001;2.3594,1.4198,.0001;2.4255,.0202,-.0002;-4.5468,-1.6702,.0004;-4.3116,.7203,.0003;.905,3.4829,.0002;-5.1355,-.4029,.0006;3.691,-.6431,-.0003;4.7711,-1.1832,-.0004;6.0706,-1.8332,.0004;-.6903,-1.8964,-.0008;-2.7172,-2.7943,-.0001;-2.2986,1.481,-.0003;3.2572,2.0216,.0004;-5.1661,-2.5603,.0006;-4.7489,1.7129,.0004;.3323,3.7867,-.8809;.332,3.7864,.8813;1.86,4.009,.0005;-6.2139,-.2968,.0009;6.71,-1.4188,-.7844;6.5744,-1.683,.9599;5.9697,-2.9085,-.1689; 1.0097512 0.2108116 0.1747800 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= 452 RedAO= T EigKep= 1.62D-06 NBF= 452 NBsUse= 449 1.00D-06 EigRej= 8.38D-07 NBFU= 449 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= 462 462 462 462 462 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -705.757063014095 -705.757063014 1 7.026251910630e+02 -3.717242867226e+03 1.270498191513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324171920 LenY= 11323951490 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 3.4934 354.91 0.0423 0.000 59 60 0.70090 -705.628684643 2 Singlet-A 4.2547 291.41 0.0034 0.000 56 60 0.70230 3 Singlet-A 4.4186 280.59 0.8252 0.000 59 61 0.68970 4 Singlet-A 4.6479 266.75 0.1493 0.000 57 61 0.13061 58 60 0.21485 58 61 0.14423 59 62 0.62622 5 Singlet-A 4.7691 259.98 0.0001 0.000 55 60 0.69960 6 Singlet-A 4.8132 257.59 0.3646 0.000 57 60 -0.23286 58 60 0.62360 59 62 -0.17873 7 Singlet-A 4.8881 253.64 0.0819 0.000 57 60 0.64964 58 60 0.23270 8 Singlet-A 5.1516 240.67 0.0002 0.000 56 61 0.68650 56 64 -0.13624 9 Singlet-A 5.1985 238.50 0.0000 0.000 59 63 0.66423 59 65 0.19234 10 Singlet-A 5.3900 230.03 0.0824 0.000 54 60 0.58999 57 61 -0.25593 58 61 0.18186 59 64 -0.12742 PT6332.200S 2023-01-11T21:13:34.000 -14.35214 -14.32006 -14.31312 -10.28630 -10.25123 -10.23435 -10.22746 -10.19167 -10.18578 -10.17857 -10.17636 -10.17535 -10.17521 -10.17502 -10.16980 -10.16918 -10.16437 -1.01678 -0.94334 -0.90509 -0.85521 -0.81147 -0.78845 -0.75117 -0.74879 -0.73686 -0.71078 -0.66576 -0.64779 -0.61473 -0.60155 -0.55859 -0.53833 -0.51346 -0.50233 -0.48291 -0.47098 -0.46263 -0.45471 -0.44194 -0.43490 -0.43073 -0.43014 -0.42163 -0.41916 -0.40242 -0.39360 -0.38831 -0.36723 -0.35534 -0.34768 -0.32311 -0.32071 -0.28737 -0.28312 -0.26562 -0.26292 -0.25998 -0.21509 -0.06468 -0.03262 -0.01712 0.00168 0.00857 0.01221 0.01937 0.02469 0.03381 0.03740 0.04003 0.04105 0.04818 0.05262 0.05381 0.05581 0.06423 0.06484 0.06934 0.07334 0.07793 0.07905 0.08807 0.08826 0.09600 0.09907 0.10286 0.10999 0.11587 0.11863 0.12545 0.12654 0.13372 0.13608 0.13839 0.14010 0.14463 0.15226 0.15630 0.15720 0.16327 0.16674 0.17286 0.17464 0.17911 0.18571 0.18666 0.19148 0.19547 0.19987 0.20414 0.20496 0.20617 0.20758 0.20876 0.21408 0.21588 0.21713 0.21799 0.22432 0.22655 0.23253 0.23445 0.23760 0.24124 0.24542 0.25120 0.25409 0.25644 0.26008 0.26478 0.27030 0.27069 0.27401 0.28001 0.28061 0.29011 0.29420 0.30285 0.30574 0.31520 0.31846 0.32341 0.32865 0.33932 0.34281 0.35005 0.35478 0.35727 0.36536 0.37271 0.38687 0.38997 0.40550 0.41647 0.42709 0.42792 0.44231 0.44527 0.44571 0.45861 0.47510 0.48155 0.49192 0.51150 0.52951 0.53229 0.53334 0.54206 0.54962 0.55011 0.55608 0.56875 0.57153 0.57747 0.57868 0.59007 0.59093 0.59903 0.60503 0.60536 0.61373 0.61719 0.62210 0.62967 0.63650 0.64813 0.65060 0.65242 0.66835 0.67271 0.68202 0.69569 0.70007 0.70046 0.70941 0.71063 0.72792 0.73541 0.73761 0.74859 0.75576 0.76341 0.76543 0.76762 0.79176 0.80909 0.81276 0.82112 0.82836 0.83591 0.84914 0.85567 0.86324 0.87360 0.88105 0.88416 0.88961 0.90370 0.90739 0.91613 0.92840 0.93010 0.93232 0.95876 0.96137 0.97676 0.98396 0.98604 0.99678 1.00856 1.01152 1.01259 1.02432 1.04467 1.05549 1.06037 1.08421 1.08698 1.09213 1.09703 1.11295 1.12256 1.13284 1.15479 1.15966 1.19405 1.19970 1.20279 1.21118 1.22915 1.24356 1.25381 1.27195 1.29018 1.31493 1.33534 1.36427 1.38118 1.39329 1.41784 1.42244 1.45182 1.46149 1.48569 1.49711 1.50700 1.51631 1.52221 1.53036 1.53398 1.54922 1.55941 1.56502 1.56813 1.57180 1.57348 1.57907 1.58460 1.59689 1.61582 1.63757 1.64710 1.65913 1.66082 1.66795 1.67164 1.67961 1.70911 1.71963 1.74097 1.74632 1.75710 1.78129 1.78396 1.78896 1.81522 1.82396 1.83238 1.83569 1.85327 1.87286 1.89488 1.90914 1.92107 1.93128 1.93332 1.95045 1.95776 1.96627 1.97157 1.97982 1.99425 2.00733 2.01158 2.02963 2.06087 2.06450 2.08328 2.11289 2.13857 2.14993 2.15910 2.16983 2.18419 2.20214 2.21327 2.24822 2.26845 2.29962 2.30049 2.32690 2.33036 2.35577 2.37930 2.39956 2.40178 2.41086 2.43207 2.43881 2.44449 2.45286 2.46806 2.48051 2.49889 2.51744 2.52837 2.54092 2.54672 2.55587 2.58862 2.59096 2.61885 2.62680 2.65280 2.66029 2.67689 2.68387 2.68986 2.70508 2.71964 2.72873 2.72966 2.74962 2.76892 2.77018 2.78256 2.79065 2.79614 2.79918 2.81844 2.82286 2.83403 2.84198 2.84542 2.86015 2.86575 2.87857 2.90304 2.91594 2.93828 2.94437 2.96716 2.97157 2.97725 3.00074 3.01464 3.04348 3.05440 3.07862 3.09747 3.12078 3.14265 3.19510 3.20588 3.27005 3.29061 3.34259 3.37401 3.40512 3.43770 3.50390 3.52193 3.52604 3.55425 3.59492 3.64862 3.67330 3.70222 3.73418 3.79850 3.81246 3.82036 3.83612 3.90070 3.92701 3.93612 3.94153 3.94690 4.00669 4.05507 4.06764 4.15992 4.19539 4.27085 4.39759 4.44011 4.56368 4.77965 4.85357 4.94222 5.31234 5.35959 23.51832 23.64194 23.80613 23.88748 23.93112 23.95762 23.96046 23.96501 23.99959 24.06540 24.10341 24.10441 24.19654 25.11511 35.60716 35.71180 35.71856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.275401 -0.195520 -0.010289 -0.340776 0.047572 0.676569 -0.331878 0.640914 -1.189986 0.185520 -0.415875 -0.559391 -0.520229 -0.025753 0.263790 0.014702 -0.454951 0.370375 0.157208 0.194768 0.174879 0.165406 0.161851 0.181746 0.181753 0.170934 0.160654 0.190260 0.191108 0.190038 -0.00000 3.4923 0.4288 0.0098 3.5185 -69.9741 -83.1905 -105.2428 0.7555 0.0531 -0.0144 16.1617 2.9453 -19.1070 0.7555 0.0531 -0.0144 159.7218 7.6843 0.4268 9.4328 -52.2635 0.2779 16.8752 3.4759 -0.2931 -0.2590 -5069.9524 -1352.5062 -134.1632 -344.5956 0.4042 31.5007 1.9379 2.7919 -0.8594 -1142.8774 -1220.3935 -285.8504 -2.5646 -1.2585 -16.2709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2023-01-11T00:00:00.000 0 Electronicspectrum mepanipyrim CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-705.757063 RMSD=8.001e-09 PG=C01 [X(C14H13N3)] 0 1.142486573 -0.6205207555 0.0017631239 0 -0.3243363923 1.2179958702 0.0077261696 0 -1.0936296849 -1.0531227994 -0.0031364599 0 2.410000031 -0.0170120997 0.0054662731 0 -0.1305827682 -0.1061141917 0.0022387338 0 -1.5981676183 1.6491899304 0.0078359371 0 3.5151179476 -0.8895897472 0.0026471383 0 2.6430140334 1.3668326176 0.0117339074 0 -2.6654511118 0.7581664811 0.0025152222 0 -2.3586347013 -0.608998445 -0.0028904575 0 4.8123724372 -0.3932555753 0.0059732899 0 3.9526997953 1.8497129759 0.0150035352 0 -1.8091001979 3.1327101272 0.0139604162 0 5.0445423653 0.9846069753 0.0121974163 0 -3.4034194504 -1.583672323 -0.0083316906 0 -4.3020257836 -2.3903711338 -0.0128747847 0 -5.3830449859 -3.3612141651 -0.0192343753 0 1.153310982 -1.6323297417 -0.0026945719 0 3.345666197 -1.9616168319 -0.0021883467 0 1.8101110269 2.0503089236 0.0139933586 0 -3.6905930904 1.1008082845 0.002563783 0 5.6452079564 -1.0876500873 0.0036836966 0 4.1116100742 2.9226453877 0.0198394714 0 -1.3383085816 3.573293579 0.8976368035 0 -1.3358555747 3.5809322628 -0.8645486388 0 -2.869379232 3.3871300279 0.0135871526 0 6.0564237776 1.3724677625 0.0147965782 0 -6.1102310119 -3.1342953616 0.7656894472 0 -5.9075026915 -3.3455361992 -0.9793082249 0 -5.0012339842 -4.3721252399 0.1460423841 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H13N3)] 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 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1425,-.6205,.0018;-.3243,1.218,.0077;-1.0936,-1.0531,-.0031;2.41,-.017,.0055;-.1306,-.1061,.0022;-1.5982,1.6492,.0078;3.5151,-.8896,.0026;2.643,1.3668,.0117;-2.6655,.7582,.0025;-2.3586,-.609,-.0029;4.8124,-.3933,.006;3.9527,1.8497,.015;-1.8091,3.1327,.014;5.0445,.9846,.0122;-3.4034,-1.5837,-.0083;-4.302,-2.3904,-.0129;-5.383,-3.3612,-.0192;1.1533,-1.6323,-.0027;3.3457,-1.9616,-.0022;1.8101,2.0503,.014;-3.6906,1.1008,.0026;5.6452,-1.0877,.0037;4.1116,2.9226,.0198;-1.3383,3.5733,.8976;-1.3359,3.5809,-.8645;-2.8694,3.3871,.0136;6.0564,1.3725,.0148;-6.1102,-3.1343,.7657;-5.9075,-3.3455,-.9793;-5.0012,-4.3721,.146; oldchk=/home/apulgar/almacen/pesticidas/D/mepanipyrim/gaussian/water/CONF4/opt- #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 mepanipyrim CONF4 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 24 25 26 27 28 29 30 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 780 A 780 1129 882 59 59 1038.3763915016 30 30 30 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 -0.0208149099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.351967 0.000000 2.277583 2.397897 0.000000 1.403861 3.000308 3.653631 0.000000 1.373070 1.338222 1.350672 2.542147 0.000000 3.558484 1.344832 2.749031 4.340696 2.287997 0.000000 2.387840 4.379880 4.611652 1.408079 3.728937 5.708863 0.000000 2.490232 2.971083 4.451844 1.403339 3.140462 4.250572 2.419109 0.000000 4.049836 2.385852 2.398213 5.134308 2.678160 1.390340 6.396447 5.343254 0.000000 3.501143 2.734299 1.340703 4.805247 2.284105 2.382822 5.880453 5.377789 1.401180 0.000000 3.676918 5.383485 5.942758 2.431656 4.951290 6.728047 1.388966 2.793575 7.565952 7.174257 0.000000 3.741594 4.323443 5.821703 2.421709 4.527540 5.554493 2.774060 1.395873 6.707574 6.773369 2.402088 0.000000 4.774804 2.422951 4.246574 5.265133 3.647950 1.498453 6.672805 4.789535 2.524267 3.781885 7.501760 5.902916 0.000000 4.219311 5.373951 6.467591 2.818528 5.288827 6.675873 2.419058 2.431756 7.713324 7.572769 1.397300 1.393031 7.182393 0.000000 4.646830 4.162974 2.369945 6.020836 3.590926 3.702782 6.953275 6.727945 2.455387 1.428844 8.301598 8.117954 4.978616 8.829753 0.000000 5.724972 5.370545 3.475936 7.119302 4.755943 4.861001 7.959920 7.896250 3.548507 2.636315 9.330653 9.280064 6.059689 9.937275 1.207591 0.000000 7.077740 6.823520 4.870999 8.480321 6.179361 6.279345 9.235080 9.315203 4.935087 4.089256 10.618660 10.691635 7.412505 11.296979 2.660581 1.452990 0.000000 1.011877 3.210593 2.320393 2.046603 1.994428 4.282419 2.475848 3.348791 4.505268 3.658001 3.863174 4.467831 5.610861 4.689377 4.556994 5.507761 6.761158 0.000000 2.579255 4.855817 4.531303 2.158012 3.940459 6.122052 1.085348 3.401836 6.597786 5.862476 2.147336 3.859407 7.247347 3.400974 6.759662 7.659709 8.840224 2.216946 0.000000 2.753035 2.290993 4.250093 2.152616 2.901136 3.431807 3.398556 1.077438 4.658371 4.944759 3.871001 2.151959 3.777603 3.405476 6.355094 7.555037 9.001510 3.740788 4.295782 0.000000 5.130461 3.368300 3.373970 6.202158 3.759034 2.163098 7.475557 6.339198 1.080888 2.167391 8.633230 7.679905 2.769255 8.735914 2.699819 3.544351 4.772265 5.561787 7.673814 5.582063 0.000000 4.526888 6.399334 6.738930 3.407762 5.858598 7.743178 2.139278 3.877850 8.513172 8.018145 1.084345 3.390105 8.566111 2.157573 9.062220 10.032189 11.260195 4.524804 2.460029 4.955286 9.588875 0.000000 4.622775 4.752220 6.549945 3.396656 5.212475 5.850076 3.858657 2.139484 7.114340 7.371370 3.389168 1.084647 5.924439 2.150910 8.762612 9.950803 11.385820 5.431375 4.944004 2.461281 8.012101 4.293560 0.000000 4.954292 2.714315 4.719639 5.266506 3.974718 2.135754 6.653877 4.637265 3.238440 4.398134 7.372886 5.634229 1.093912 6.944501 5.628478 6.721454 8.080095 5.841000 7.306472 3.607333 3.528113 8.443521 5.558371 0.000000 4.954279 2.714314 4.719658 5.266267 3.974709 2.135765 6.653536 4.636972 3.238461 4.398187 7.372427 5.633786 1.093911 6.943995 5.628594 6.721605 8.080080 5.840963 7.306173 3.607180 3.528128 8.443029 5.557910 1.762204 0.000000 5.670668 3.344013 4.782197 6.281727 4.438906 2.153241 7.684547 5.870953 2.636884 4.028669 8.561582 6.993169 1.090377 8.270567 4.999456 5.952537 7.201371 6.432517 8.199764 4.866695 2.429358 9.618833 6.996427 1.777745 1.777745 0.000000 5.302731 6.382634 7.550303 3.902198 6.361243 7.659595 3.402247 3.413416 8.743490 8.645214 2.159982 2.157178 8.060082 1.083673 9.911001 11.020762 12.380240 5.750620 4.297047 4.300075 9.750810 2.494274 2.487042 7.765636 7.765073 9.150346 0.000000 7.713920 7.279665 5.485313 9.104380 6.746031 6.619274 9.913036 9.871570 5.253590 4.587190 11.286883 11.254619 7.638074 11.914784 3.214089 2.104564 1.093799 7.456900 9.559226 9.496156 4.936913 11.956578 11.904993 8.232885 8.399203 7.321050 12.996240 0.000000 7.621716 7.278173 5.420465 9.012752 6.695528 6.670241 9.786812 9.813252 5.321208 4.586556 11.162547 11.189409 7.729888 11.818651 3.212070 2.103305 1.094095 7.331026 9.406972 9.469074 5.064459 11.812258 11.860481 8.501215 8.299945 7.452840 12.898967 1.769389 0.000000 7.200045 7.289853 5.129074 8.597276 6.476324 6.917817 9.202003 9.559718 5.638827 4.600721 10.590462 10.904191 8.156575 11.385522 3.217501 2.107486 1.093178 6.738474 8.689262 9.362666 5.629509 11.142476 11.673626 8.781321 8.815181 8.047881 12.461516 1.773714 1.772462 0.000000 C14H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,-.9178,-.0007;-.0199,1.2434,-.0003;1.3232,-.743,-.0004;-2.3298,-.6714,-.0003;.1438,-.0847,-.0004;1.0943,1.9965,0;-3.1644,-1.8054,0;-2.9208,.6014,-.0001;2.3594,1.4198,.0001;2.4255,.0202,-.0002;-4.5468,-1.6702,.0004;-4.3116,.7203,.0003;.905,3.4829,.0002;-5.1355,-.4029,.0006;3.691,-.6431,-.0003;4.7711,-1.1832,-.0004;6.0706,-1.8332,.0004;-.6903,-1.8964,-.0008;-2.7172,-2.7943,-.0001;-2.2986,1.481,-.0003;3.2572,2.0216,.0004;-5.1661,-2.5603,.0006;-4.7489,1.7129,.0004;.3323,3.7867,-.8809;.332,3.7864,.8813;1.86,4.009,.0005;-6.2139,-.2968,.0009;6.71,-1.4188,-.7844;6.5744,-1.683,.9599;5.9697,-2.9085,-.1689; 1.0097512 0.2108116 0.1747800 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= 780 RedAO= T EigKep= 1.08D-06 NBF= 780 NBsUse= 777 1.00D-06 EigRej= 6.15D-07 NBFU= 777 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= 855 855 855 855 855 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -705.761085611670 -705.806603086369 -0.045517474699 -705.806660643563 -0.000057557193 -705.806785928283 -0.000125284721 -705.806789330666 -0.000003402383 -705.806791580981 -0.000002250315 -705.806791740449 -0.000000159468 -705.806791748650 -0.000000008201 -705.806791749721 -0.000000001071 -705.806791749832 -0.000000000111 -705.806791749805 0.000000000028 -705.806791750 11 7.023819171221e+02 -3.717256930919e+03 1.270705800412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049820 LenY= 11322271014 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. PT5261.800S 2023-01-11T21:24:34.000 -14.35062 -14.31817 -14.31129 -10.28343 -10.24913 -10.23219 -10.22567 -10.19152 -10.18471 -10.17642 -10.17499 -10.17491 -10.17404 -10.17361 -10.16842 -10.16782 -10.16290 -1.01340 -0.94070 -0.90192 -0.85325 -0.80920 -0.78659 -0.74966 -0.74707 -0.73517 -0.70902 -0.66342 -0.64560 -0.61314 -0.59970 -0.55662 -0.53628 -0.51168 -0.50030 -0.48147 -0.46965 -0.46187 -0.45322 -0.44017 -0.43361 -0.43032 -0.42969 -0.42039 -0.41879 -0.40087 -0.39329 -0.38763 -0.36601 -0.35484 -0.34651 -0.32257 -0.31956 -0.28671 -0.28242 -0.26458 -0.26240 -0.25954 -0.21476 -0.06420 -0.03229 -0.01749 0.00042 0.00847 0.01081 0.01808 0.02341 0.03281 0.03642 0.03885 0.03982 0.04600 0.05083 0.05252 0.05430 0.06272 0.06377 0.06793 0.07273 0.07629 0.07785 0.08635 0.08743 0.09505 0.09756 0.10136 0.10794 0.11409 0.11472 0.12325 0.12525 0.13197 0.13397 0.13646 0.13830 0.14081 0.14858 0.15258 0.15388 0.15952 0.16215 0.16364 0.16928 0.17460 0.17941 0.18248 0.18641 0.19051 0.19597 0.19651 0.19911 0.20032 0.20199 0.20295 0.20648 0.21028 0.21290 0.21488 0.21595 0.21813 0.22560 0.22801 0.23076 0.23511 0.23665 0.24386 0.24641 0.24868 0.25449 0.25701 0.25865 0.26176 0.26513 0.26733 0.27029 0.27336 0.28571 0.29294 0.29772 0.30250 0.30584 0.30887 0.31406 0.31872 0.32502 0.32647 0.33000 0.33311 0.33587 0.33825 0.33973 0.34244 0.35372 0.35725 0.36223 0.36621 0.36901 0.37526 0.37872 0.38715 0.39581 0.40427 0.41027 0.41254 0.42337 0.42385 0.42625 0.43661 0.44152 0.44636 0.44694 0.45122 0.45781 0.45904 0.46314 0.47305 0.47785 0.48109 0.48347 0.48948 0.49052 0.49747 0.50740 0.51636 0.51824 0.52296 0.52487 0.53364 0.53447 0.53587 0.54671 0.55220 0.55491 0.55785 0.56406 0.56596 0.57008 0.57239 0.58211 0.58270 0.58821 0.59017 0.59182 0.59590 0.59788 0.60945 0.61831 0.61986 0.62387 0.62835 0.63212 0.63551 0.63603 0.64459 0.64876 0.65060 0.65388 0.65781 0.66083 0.67435 0.67729 0.68017 0.68071 0.69611 0.70323 0.70381 0.70960 0.71190 0.72038 0.72491 0.72706 0.72938 0.73400 0.73836 0.74721 0.75809 0.76263 0.76895 0.76983 0.77415 0.78464 0.79198 0.79264 0.79324 0.80930 0.81492 0.82010 0.82836 0.83548 0.84377 0.84965 0.85485 0.86332 0.87110 0.88396 0.88475 0.88949 0.89612 0.89959 0.91216 0.92194 0.93741 0.94253 0.95535 0.96413 0.96571 0.98002 0.98272 0.98705 1.00386 1.00923 1.01587 1.01984 1.02165 1.03251 1.03402 1.05210 1.05516 1.05889 1.07006 1.07975 1.08842 1.09940 1.09976 1.10300 1.11350 1.11766 1.12501 1.12977 1.13593 1.14534 1.15203 1.15653 1.16078 1.16583 1.17284 1.17762 1.17849 1.18303 1.19072 1.19642 1.19662 1.20162 1.20568 1.21078 1.24084 1.24730 1.25452 1.25557 1.25926 1.27001 1.27118 1.27369 1.28337 1.28507 1.28884 1.29124 1.29965 1.31263 1.31428 1.31861 1.32838 1.33616 1.33847 1.34048 1.35246 1.35987 1.36142 1.36770 1.37751 1.37778 1.38400 1.38997 1.39501 1.39904 1.40914 1.41023 1.41884 1.43369 1.44912 1.45185 1.46507 1.46753 1.47255 1.48434 1.48538 1.49603 1.50316 1.50971 1.51158 1.51247 1.51753 1.53248 1.53568 1.54879 1.55520 1.56360 1.56986 1.58097 1.59099 1.59856 1.60196 1.61207 1.61773 1.63536 1.65030 1.65796 1.67313 1.68858 1.70083 1.70693 1.73869 1.74438 1.74707 1.75832 1.78115 1.79408 1.80584 1.82633 1.82926 1.83149 1.83407 1.85091 1.86961 1.87903 1.89026 1.90600 1.91945 1.92597 1.93599 1.93824 1.95158 1.95646 1.97685 1.98965 1.99433 2.00810 2.00965 2.01497 2.02421 2.02602 2.03137 2.04902 2.07060 2.07718 2.08212 2.10756 2.11063 2.11292 2.12340 2.14832 2.15525 2.16036 2.16454 2.18976 2.19957 2.23571 2.26258 2.27471 2.30891 2.36108 2.36284 2.37420 2.38484 2.39239 2.39296 2.43935 2.44018 2.45571 2.46568 2.46822 2.47972 2.51943 2.52396 2.54642 2.56001 2.56766 2.57330 2.59076 2.61218 2.61714 2.63706 2.65670 2.67043 2.67869 2.68844 2.69988 2.70493 2.71495 2.72954 2.74357 2.75277 2.75883 2.76859 2.77688 2.79055 2.79654 2.80402 2.80820 2.81825 2.83179 2.83793 2.83953 2.85229 2.87335 2.88057 2.88088 2.88607 2.89011 2.89307 2.89826 2.90227 2.91111 2.91608 2.92193 2.92975 2.93318 2.94676 2.94821 2.95910 2.96195 2.98154 2.99049 3.01649 3.03391 3.04867 3.04952 3.05603 3.06350 3.07424 3.08720 3.09137 3.10054 3.10486 3.11381 3.11693 3.12307 3.13792 3.16903 3.17585 3.18749 3.20493 3.20625 3.21481 3.23436 3.24013 3.24347 3.25469 3.25936 3.26188 3.27024 3.27970 3.29153 3.29630 3.31293 3.32232 3.33244 3.34536 3.36051 3.37170 3.38117 3.39308 3.39886 3.41238 3.43104 3.43778 3.44123 3.46862 3.47740 3.47856 3.48644 3.50989 3.52301 3.52843 3.52928 3.55228 3.58561 3.60919 3.61133 3.61473 3.63071 3.64581 3.65461 3.66492 3.67094 3.68636 3.69484 3.69971 3.70746 3.73156 3.74900 3.76054 3.76839 3.77710 3.80443 3.80997 3.82777 3.83356 3.84489 3.86098 3.88980 3.90828 3.93469 3.94468 3.95755 3.97529 3.98503 4.01173 4.01783 4.04999 4.05915 4.06771 4.08803 4.09157 4.12242 4.14271 4.15010 4.15215 4.15652 4.17960 4.19230 4.20585 4.21299 4.23391 4.24751 4.25827 4.28563 4.28834 4.29219 4.30032 4.30815 4.31294 4.31484 4.33257 4.33625 4.33763 4.34770 4.36911 4.37401 4.38072 4.38631 4.39226 4.40609 4.40967 4.42166 4.44890 4.45100 4.45628 4.47196 4.49287 4.49526 4.50985 4.51873 4.54546 4.54693 4.56070 4.56337 4.56877 4.58233 4.58700 4.60228 4.62344 4.66032 4.67867 4.70139 4.72355 4.72772 4.74852 4.77378 4.80719 4.81855 4.85410 4.87195 4.87706 4.89638 4.91050 4.91946 4.97226 4.99055 5.03362 5.03843 5.07133 5.08541 5.19313 5.27600 5.30753 5.33075 5.34930 5.39290 5.41380 5.54799 5.57034 5.71369 5.71981 5.75968 5.77271 5.77484 5.82631 5.90054 5.91795 5.92843 5.96275 6.00609 6.01739 6.05196 6.08150 6.09311 6.18777 6.24041 6.36710 6.37112 6.42364 6.66011 6.76111 6.98359 6.99987 7.02551 7.08247 7.08774 7.11146 7.12686 7.13616 7.14695 7.15798 7.18020 7.20478 7.23278 7.23930 7.27605 7.29014 7.31603 7.32445 7.34503 7.34599 7.35412 7.36723 7.38063 7.38373 7.41415 7.42200 7.43000 7.44732 7.47088 7.47988 7.48913 7.49869 7.51402 7.52588 7.57220 7.61355 7.62508 7.63295 7.65203 7.66610 7.66973 7.73132 7.82285 7.86318 7.87556 7.90318 7.91837 7.93669 7.96155 7.97953 8.00445 8.02907 8.06509 8.06699 8.08191 8.12867 8.13258 8.21873 8.25086 8.27563 8.29278 8.30978 8.36863 8.44994 8.45252 8.48815 8.55948 8.59973 8.65435 8.78544 9.38104 10.33740 10.37928 10.42029 10.51963 10.58870 10.61922 10.71517 10.72639 10.83605 10.99221 11.15948 11.26505 11.39670 11.54708 11.70534 24.01740 24.13828 24.42020 24.68266 24.72957 24.93616 24.99082 25.17058 25.28387 25.35773 25.41477 25.58116 25.79000 27.10360 36.16321 36.29514 36.36732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.864117 -1.109205 -1.109229 0.288755 1.444716 0.810407 -0.538556 0.077283 -1.018525 0.354437 -0.137988 -0.028425 -0.257829 -0.292482 -0.154523 0.713025 -0.475412 0.295287 0.146913 0.233967 0.155102 0.154424 0.150323 0.175812 0.175799 0.146259 0.157106 0.169378 0.171487 0.165814 -0.00000 3.4740 0.3913 0.0093 3.4960 -70.4277 -83.1984 -104.8516 0.6733 0.0507 -0.0139 15.7315 2.9608 -18.6924 0.6733 0.0507 -0.0139 161.2676 7.6611 0.4128 9.8796 -51.9962 0.2669 16.5299 3.3846 -0.2817 -0.2502 -5089.2569 -1354.3782 -133.5024 -343.4330 0.3789 30.4552 1.8747 2.7113 -0.8352 -1144.9611 -1217.0982 -284.9233 -2.4794 -1.2134 -15.8461 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2023-01-11T00:00:00.000 0 Single Point mepanipyrim CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-705.8067917 RMSD=5.478e-09 Dipole=-1.3587556,-0.213373,-0.0061969 Quadrupole=11.2860184,2.6106597,-13.8966781,1.9932112,0.0722013,0.0955724 PG=C01 [X(C14H13N3)] 0 1.142486573 -0.6205207555 0.0017631239 0 -0.3243363923 1.2179958702 0.0077261696 0 -1.0936296849 -1.0531227994 -0.0031364599 0 2.410000031 -0.0170120997 0.0054662731 0 -0.1305827682 -0.1061141917 0.0022387338 0 -1.5981676183 1.6491899304 0.0078359371 0 3.5151179476 -0.8895897472 0.0026471383 0 2.6430140334 1.3668326176 0.0117339074 0 -2.6654511118 0.7581664811 0.0025152222 0 -2.3586347013 -0.608998445 -0.0028904575 0 4.8123724372 -0.3932555753 0.0059732899 0 3.9526997953 1.8497129759 0.0150035352 0 -1.8091001979 3.1327101272 0.0139604162 0 5.0445423653 0.9846069753 0.0121974163 0 -3.4034194504 -1.583672323 -0.0083316906 0 -4.3020257836 -2.3903711338 -0.0128747847 0 -5.3830449859 -3.3612141651 -0.0192343753 0 1.153310982 -1.6323297417 -0.0026945719 0 3.345666197 -1.9616168319 -0.0021883467 0 1.8101110269 2.0503089236 0.0139933586 0 -3.6905930904 1.1008082845 0.002563783 0 5.6452079564 -1.0876500873 0.0036836966 0 4.1116100742 2.9226453877 0.0198394714 0 -1.3383085816 3.573293579 0.8976368035 0 -1.3358555747 3.5809322628 -0.8645486388 0 -2.869379232 3.3871300279 0.0135871526 0 6.0564237776 1.3724677625 0.0147965782 0 -6.1102310119 -3.1342953616 0.7656894472 0 -5.9075026915 -3.3455361992 -0.9793082249 0 -5.0012339842 -4.3721252399 0.1460423841