Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization pefurazoate CONF4 water EM64L-G16RevC.01 15-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3057594/Gau-8817.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3057594/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF4/opt-b3ly #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 pefurazoate 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3174 1.4349 1.3572 1.3488 1.2054 1.2118 1.4663 1.4634 1.3566 1.4122 1.3794 1.3619 1.2993 1.374 1.5209 1.5304 1.0925 1.5199 1.0904 1.0911 1.4899 1.0877 1.0899 1.0913 1.0903 1.0896 1.3564 1.5171 1.089 1.0925 1.5299 1.0929 1.0913 1.426 1.0775 1.497 1.0936 1.0943 1.356 1.0766 1.0782 1.3529 1.0777 1.078 1.0779 1.3277 1.0873 1.0826 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.6838 107.7166 116.3866 120.7244 116.1297 128.8478 124.1371 106.8585 105.5472 113.4896 109.7188 108.4022 112.783 107.0434 104.9178 112.787 111.6364 106.9215 110.4645 108.9476 105.7401 114.3862 108.0137 108.1618 110.4793 109.6044 105.8176 124.9791 110.1674 124.8087 125.1564 119.0058 115.74 111.5031 112.7017 110.1489 107.7928 107.2695 107.1774 117.1149 109.4936 133.3694 114.5255 103.6591 109.6701 110.0075 110.8059 107.7594 115.0904 105.3522 111.0532 109.03 109.8175 105.9992 106.5082 126.1981 127.2898 114.0555 110.6225 107.2925 110.3211 107.8354 106.3361 105.163 123.1016 131.6483 111.7308 122.3075 125.9549 106.0419 127.4681 126.4899 110.2367 116.7186 133.0412 110.6999 121.8876 127.4089 125.2953 115.7354 118.9485 121.6831 121.5993 116.7173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 1.995 179.6521 -71.0613 169.0776 54.2291 -177.9516 0.5667 -0.4412 -179.8511 -52.0991 75.0795 -170.8754 157.8172 -75.0041 39.0409 -61.5323 175.0077 60.9078 89.9432 -33.5168 -147.6167 141.9395 -41.7087 -8.2169 168.1349 137.1846 -39.4052 -37.6542 145.7559 -175.3895 1.5755 0.1483 177.1134 175.7873 -5.1091 -0.0145 179.0891 -0.1242 -179.1883 0.2233 -179.1443 -58.1873 66.8848 -177.9189 176.2524 -58.6755 56.5208 61.3671 -173.5608 -58.3645 54.9032 -127.4349 -177.5229 0.139 -61.3626 116.2993 -57.4621 63.9261 -176.4372 176.831 -61.7809 57.8558 61.0934 -177.5185 -57.8818 109.3322 -68.7462 -128.5441 53.3775 -12.3196 169.602 -0.4678 -179.7873 177.7178 -1.6017 -47.7918 -167.9183 77.7545 68.4633 -51.6632 -165.9904 -172.4839 67.3896 -46.9377 78.542 -46.5111 -162.1001 -163.376 71.5709 -44.0181 -47.6412 -172.6943 71.7167 0.1939 -179.813 179.5036 -0.5033 -128.2346 53.4534 -3.0216 178.6664 112.715 -65.5971 -0.2302 179.0937 -176.8275 2.4965 0.1515 179.4303 -179.8417 -0.5629 -178.0785 1.7223 0.1838 179.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2454.7989804962 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.10D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00462 0.00505 0.00526 0.00665 0.00741 0.00824 0.00910 0.00990 0.01496 0.01663 0.01693 0.01776 0.01946 0.02091 0.02250 0.02298 0.02310 0.02427 0.02488 0.02509 0.02625 0.02632 0.02848 0.03018 0.03042 0.03094 0.03130 0.03671 0.03905 0.04399 0.04716 0.04752 0.04928 0.04976 0.05062 0.05342 0.05470 0.05548 0.05613 0.05658 0.05695 0.05969 0.06780 0.07574 0.08494 0.08706 0.09595 0.10272 0.10567 0.11854 0.12434 0.12724 0.13001 0.13503 0.15338 0.15430 0.15935 0.15995 0.15996 0.15998 0.16000 0.16001 0.16013 0.16018 0.16045 0.16170 0.16194 0.18855 0.20054 0.22019 0.22064 0.22232 0.22371 0.22547 0.23209 0.23342 0.23723 0.24319 0.24517 0.24624 0.24796 0.25110 0.26929 0.27515 0.27714 0.29741 0.29857 0.30571 0.30656 0.32377 0.32892 0.33295 0.33491 0.34237 0.34379 0.34442 0.34602 0.34661 0.34669 0.34740 0.34776 0.34797 0.34828 0.34884 0.34936 0.35110 0.35164 0.35238 0.35651 0.35683 0.35803 0.36223 0.36239 0.36268 0.36274 0.36325 0.36835 0.37754 0.39853 0.41903 0.44133 0.45111 0.46737 0.47281 0.47825 0.50545 0.51220 0.53208 0.54062 0.54217 0.59369 0.61454 0.62992 0.64106 0.97430 1.02283 1.27791 -5.62805716e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51382 2.76191 2.60681 2.58885 2.29531 2.31515 2.80313 2.80115 2.56848 2.69980 2.63138 2.59490 2.47810 2.62569 2.88591 2.90829 2.05798 2.88729 2.06370 2.06469 2.82014 2.05497 2.05746 2.06672 2.06545 2.06518 2.57187 2.87748 2.05857 2.06220 2.91374 2.06885 2.06476 2.70929 2.03787 2.84345 2.06989 2.07220 2.57386 2.03388 2.03713 2.56735 2.03891 2.03671 2.03782 2.51694 2.05932 2.05041 2.05103 2.07351 1.86955 2.04328 2.12402 2.02470 2.25233 2.15828 1.86491 1.84147 1.98470 1.91720 1.88498 1.96039 1.88709 1.82029 1.97119 1.92450 1.85602 1.93552 1.91688 1.85442 1.99303 1.86876 1.88698 1.92849 1.90531 1.87742 2.17529 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2.88589 2.90831 2.05799 2.88729 2.06370 2.06470 2.82017 2.05497 2.05745 2.06672 2.06545 2.06518 2.57186 2.87747 2.05857 2.06221 2.91372 2.06886 2.06476 2.70930 2.03787 2.84344 2.06989 2.07221 2.57386 2.03389 2.03714 2.56733 2.03892 2.03671 2.03782 2.51695 2.05932 2.05041 2.05103 2.07354 1.86954 2.04329 2.12404 2.02471 2.25232 2.15826 1.86490 1.84149 1.98474 1.91715 1.88495 1.96040 1.88705 1.82037 1.97116 1.92457 1.85601 1.93551 1.91689 1.85438 1.99294 1.86876 1.88700 1.92857 1.90530 1.87741 2.17528 1.92612 2.18079 2.18173 2.06793 2.03244 1.93838 1.95073 1.92324 1.88433 1.88456 1.88024 2.03470 1.91050 2.33696 1.98147 1.79524 1.88874 1.93553 1.94873 1.90707 2.00038 1.84221 1.92471 1.91113 1.91485 1.86460 1.86490 2.19277 2.22522 1.98312 1.92391 1.87748 1.92454 1.88341 1.86666 1.83826 2.13053 2.31392 1.94843 2.12251 2.21215 1.85706 2.22259 2.20354 1.92277 2.02491 2.33549 1.93166 2.12410 2.22741 2.19138 2.01110 2.08070 2.12373 2.11883 2.04055 0.03415 3.12958 -1.27837 2.91219 0.89529 -3.09445 0.00525 -0.00246 -3.13811 -0.91383 1.29997 -3.00814 2.69139 -1.37800 0.59708 -1.08934 3.05318 1.03490 1.61510 -0.52555 -2.54384 2.54811 -0.64453 -0.13447 2.95608 2.35138 -0.74265 -0.63915 2.55001 -3.01034 0.10208 -0.00000 3.11241 3.02407 -0.13134 0.00490 3.13268 -0.00753 -3.13444 0.00754 -3.12950 -1.03485 1.14146 -3.13846 3.05733 -1.04954 0.95372 1.05827 -3.04861 -1.04534 0.96081 -2.22712 -3.09497 0.00028 -1.05561 2.03965 -1.00994 1.09564 -3.09746 3.10291 -1.07469 1.01539 1.05855 -3.11905 -1.02897 1.90355 -1.18322 -2.27191 0.92450 -0.21059 2.98582 -0.00587 -3.12272 3.08373 -0.03313 -0.85441 -2.95876 1.31657 1.15657 -0.94779 -2.95564 -2.99532 1.18351 -0.82434 1.44753 -0.72269 -2.75206 -2.76983 1.34313 -0.68623 -0.72866 -2.89888 1.35493 0.00426 -3.13666 3.12051 -0.02041 -2.17502 0.96757 -0.00513 3.13745 2.02795 -1.11265 -0.00459 3.13211 -3.11260 0.02410 -0.00108 3.13311 3.13985 -0.00915 -3.13165 0.02353 0.00891 -3.11909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.001653 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.645971e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3303 1.4615 1.3795 1.37 1.2146 1.2251 1.4834 1.4823 1.3592 1.4287 1.3925 1.3732 1.3114 1.3895 1.5272 1.539 1.089 1.5279 1.0921 1.0926 1.4924 1.0874 1.0888 1.0937 1.093 1.0928 1.361 1.5227 1.0894 1.0913 1.5419 1.0948 1.0926 1.4337 1.0784 1.5047 1.0953 1.0966 1.362 1.0763 1.078 1.3586 1.0789 1.0778 1.0784 1.3319 1.0897 1.085 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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106.9526 105.3243 122.0712 132.5771 111.6371 121.6099 126.7478 106.4007 127.3446 126.2546 110.1668 116.0208 133.8112 110.6767 121.702 127.6207 125.5568 115.2275 119.2157 121.6798 121.4001 116.9158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 1.9559 179.3195 -73.2509 166.8498 51.2905 -177.2994 0.3028 -0.1404 -179.8002 -52.3586 74.4831 -172.3565 154.2122 -78.9461 34.2144 -62.4129 174.9389 59.3002 92.5339 -30.1143 -145.753 145.9847 -36.94 -7.709 169.3664 134.7392 -42.5354 -36.623 146.1024 -172.4827 5.8377 0.0121 178.3325 173.2663 -7.5137 0.2663 179.4864 -0.4212 -179.5923 0.4299 -179.3097 -59.301 65.3912 -179.8292 175.1614 -60.1464 54.6332 60.6284 -174.6794 -59.8998 55.0394 -127.6071 -177.34 0.0135 -60.4934 116.8601 -57.8678 62.7739 -177.4739 177.7847 -61.5736 58.1786 60.649 -178.7093 -58.9571 109.064 -67.7979 -130.1723 52.9658 -12.0692 171.0689 -0.34 -178.9216 176.6838 -1.8979 -48.9455 -169.5159 75.4425 66.2757 -54.2947 -169.3363 -171.6107 67.8188 -47.2228 82.9551 -41.3879 -157.663 -158.6825 76.9746 -39.3006 -41.7316 -166.0745 77.6503 0.2481 -179.7183 178.7952 -1.1712 -124.6004 55.4552 -0.2778 179.7778 116.211 -63.7334 -0.2696 179.4507 -178.3366 1.3837 -0.0651 179.5113 179.9018 -0.5218 -179.4333 1.3475 0.5091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0662859734 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.022983 0.000000 2.238095 3.128179 0.000000 3.396211 4.655970 4.994624 0.000000 2.760232 3.414728 3.450715 2.280780 0.000000 3.169213 5.618589 4.803354 2.263314 2.344917 0.000000 4.463229 7.677473 6.293570 4.068901 4.507576 2.202979 0.000000 2.338338 3.535036 2.429252 3.520911 1.466336 2.864639 4.675045 0.000000 3.685524 3.563985 2.837585 4.769558 2.498175 4.154931 5.915607 1.520852 0.000000 3.578838 2.430030 3.795087 2.722991 1.463359 3.667459 5.861898 2.489747 2.971800 0.000000 1.317367 3.272255 1.205387 3.912845 2.450853 3.604222 5.161340 1.530423 2.541227 3.123217 0.000000 2.817901 4.415548 4.270303 1.211827 1.356562 1.412226 3.547188 2.454175 3.737156 2.393785 3.118632 0.000000 4.868192 4.630593 4.345392 5.161631 3.007161 4.347956 6.028038 2.532556 1.519947 3.489629 3.899045 4.111923 0.000000 3.343404 1.357228 3.281629 3.327810 2.482238 4.540848 6.622123 3.053100 3.573795 1.489875 2.935592 3.237597 4.518973 0.000000 1.434886 4.621444 2.731538 4.358835 4.113659 4.388460 5.327899 3.705449 4.916932 4.706044 2.380447 4.056881 6.211582 4.090615 0.000000 2.483502 5.676218 3.106745 5.704685 5.206126 5.278820 5.818078 4.443023 5.468007 5.936640 3.093816 5.234373 6.793764 5.370053 1.517117 0.000000 3.286357 2.215984 3.653133 3.375711 3.309019 4.890509 6.775285 3.880932 4.686186 2.614394 3.332660 3.619367 5.735145 1.356412 3.604010 5.005502 0.000000 2.969735 6.655625 3.870291 5.962626 5.447544 4.971117 5.003333 4.586790 5.637834 6.476430 3.600847 5.335446 6.762472 6.234422 2.571119 1.529890 6.046373 0.000000 4.083690 6.338518 5.340618 3.486603 2.972547 1.379403 2.245821 3.159880 4.094020 4.344070 4.223162 2.518125 3.899188 5.418957 5.374134 6.026959 5.995512 5.476180 0.000000 3.511217 6.597676 5.489068 2.853487 3.562259 1.361873 1.299287 3.943877 5.330448 4.819057 4.313824 2.451054 5.628008 5.472573 4.404063 5.169196 5.534229 4.676400 2.201603 0.000000 3.973717 2.216278 3.724499 4.783461 4.460190 6.138484 7.952487 4.703169 5.273991 3.708893 3.855436 4.937185 6.486288 2.229901 3.918650 5.102654 1.425969 6.377380 7.190494 6.743228 0.000000 4.339046 1.348769 3.402694 5.353112 4.455793 6.458240 8.392390 4.487228 4.662696 3.577880 3.791692 5.267745 5.872268 2.185263 4.512750 5.509955 2.220353 6.722837 7.315360 7.259357 1.352903 0.000000 4.745450 7.537174 6.206707 4.351201 4.218720 2.172574 1.373964 4.273662 5.255364 5.617655 5.104364 3.557581 5.093064 6.589678 5.848210 6.303274 7.011683 5.473290 1.356025 2.129059 8.191306 8.421245 0.000000 3.036347 6.444331 3.520424 5.926802 4.944733 4.553680 4.697216 3.840503 4.671984 6.094391 3.214310 5.046930 5.663364 6.105472 3.279881 2.539410 6.246733 1.496983 4.720872 4.540245 6.673314 6.763923 4.791384 0.000000 3.408001 6.824312 4.192305 5.629300 4.679274 3.853559 3.720713 3.690420 4.545713 6.009155 3.589139 4.653509 5.216573 6.334205 4.038899 3.652256 6.619607 2.510108 3.729508 3.833193 7.277300 7.359086 3.630734 1.327730 0.000000 2.554678 4.619697 3.044421 3.792624 2.086891 2.434918 3.884574 1.092492 2.116719 3.396445 2.096802 2.613078 2.748737 4.068903 3.915458 4.431572 4.770448 4.204012 2.423580 3.397469 5.640920 5.518075 3.378338 3.270342 2.813195 0.000000 4.024596 2.744163 2.803070 5.034179 2.837709 4.876766 6.786058 2.173709 1.090442 2.756650 2.803446 4.177814 2.158300 3.084546 5.114590 5.763656 4.284885 6.191661 4.998528 6.063769 4.686326 3.876035 6.214208 5.379824 5.441542 3.042056 0.000000 3.911767 4.195628 2.716924 5.607175 3.402144 4.739653 6.230237 2.114141 1.091140 3.981634 2.714001 4.527626 2.139592 4.373821 4.995363 5.240004 5.367014 5.310001 4.568452 5.777431 5.779282 5.116403 5.559160 4.204064 4.186421 2.386768 1.739307 0.000000 4.289437 3.197968 4.818504 2.415435 2.075807 3.814423 5.977162 3.392929 3.938960 1.087706 4.067206 2.489783 4.186564 2.129974 5.366457 6.699282 2.943184 7.210231 4.553689 4.904602 4.173990 4.234311 5.793458 6.907059 6.723853 4.151936 3.768812 4.984112 0.000000 4.327561 2.492284 4.065966 3.708370 2.079339 4.338856 6.519288 2.738795 2.621614 1.089923 3.588112 3.232442 2.901746 2.120692 5.493722 6.592614 3.432997 7.095011 4.732257 5.598839 4.284447 3.813343 6.069033 6.532281 6.413167 3.662587 2.219784 3.673225 1.737044 0.000000 5.003475 5.517420 4.776161 5.310416 3.334067 4.047479 5.416547 2.785789 2.171922 4.160735 4.196722 4.176042 1.091317 5.255645 6.373574 6.839013 6.369271 6.563323 3.294928 5.236481 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1.076284 3.245637 7.354793 7.305014 2.235430 5.138439 4.103305 2.379867 4.464439 4.086582 4.447558 4.342803 2.362661 2.954126 3.993200 6.181100 6.591808 7.568860 6.781767 6.175273 5.863305 7.017424 0.000000 3.554969 6.664225 5.724027 2.753112 3.952364 2.144617 2.138524 4.464961 5.942550 5.031216 4.575570 2.746882 6.396989 5.456060 4.231137 5.077444 5.255084 4.681915 3.248070 1.078005 6.445613 7.160444 3.204747 4.885431 4.349040 4.078023 6.531991 6.415646 5.012666 5.945123 6.127147 6.251684 7.485768 3.654067 5.036176 5.636293 5.915022 4.568585 3.839643 5.584749 4.224167 0.000000 4.530798 3.277829 4.455640 5.586988 5.421352 6.931798 8.612137 5.648155 6.314372 4.752120 4.632414 5.799444 7.590656 3.291009 4.125884 5.282955 2.257500 6.653677 8.071968 7.380043 1.078947 2.177980 8.988790 7.217918 7.844481 6.497924 5.747494 6.716277 5.150196 5.363790 8.266410 7.512815 8.198516 4.366123 3.135573 5.385199 5.327686 2.744659 6.807885 7.412959 8.253610 6.901684 0.000000 5.150535 2.081799 3.871155 6.502974 5.376881 7.462400 9.408935 5.248617 5.212837 4.500354 4.497779 6.317067 6.455465 3.207324 5.198906 6.056425 3.306584 7.346103 8.259984 8.296469 2.243816 1.077778 9.386674 7.420117 8.015694 6.265041 4.325181 5.500578 5.208537 4.537948 7.337124 6.515002 6.729611 5.896725 4.282736 6.466873 5.634148 4.337867 7.796725 8.113796 8.099199 8.157152 2.744337 0.000000 5.772090 8.536414 7.075025 5.413371 5.203152 3.245172 2.160609 5.130369 5.922845 6.612013 6.031987 4.616308 5.569533 7.638117 6.887775 7.137894 8.115526 6.119413 2.193436 3.174607 9.275886 9.460618 1.078368 5.295279 3.992718 4.160830 6.931040 6.136546 6.774645 6.966200 4.672589 5.672346 6.437298 6.850261 7.798382 8.009091 7.587610 7.835677 5.649527 6.824971 2.749253 4.192774 10.010226 10.292947 0.000000 3.586828 6.551593 3.432978 6.730387 5.404414 5.344827 5.716755 4.114675 4.645664 6.470275 3.444793 5.755575 5.682915 6.421955 3.774720 2.842644 6.642606 2.202132 5.393717 5.548198 6.903271 6.836412 5.613626 1.089745 2.092468 3.648554 5.298393 3.962660 7.361482 6.764558 5.417238 6.485245 6.253311 4.513650 4.462188 3.728124 2.527757 6.868487 3.093443 2.543547 5.621020 5.869555 7.359768 7.219223 6.024878 0.000000 4.051293 7.066460 4.509902 6.031589 4.781470 4.053669 4.088471 3.698670 4.265264 6.145299 3.942763 4.919031 4.691368 6.645073 4.890374 4.527164 7.111336 3.510240 3.566688 4.319911 7.795193 7.741237 3.584620 2.114046 1.085030 2.729819 5.257833 3.834418 6.858128 6.385778 4.017180 5.410435 5.381650 5.356994 5.747843 5.503539 4.579475 7.190339 3.741234 4.087269 3.770784 5.028133 8.452134 8.312736 3.767976 2.433812 0.000000 3.454173 7.143251 4.798051 5.142690 4.600163 3.224546 2.744568 3.939489 5.039485 6.018029 3.959118 4.256913 5.576885 6.433469 4.140319 3.966660 6.603604 2.788437 3.190825 2.950851 7.423101 7.691838 2.879811 2.111476 1.085358 3.011086 5.940693 4.909516 6.551120 6.551750 4.992482 6.024864 6.476548 4.246582 5.166519 4.800845 4.457635 6.416285 2.470526 3.491230 3.885559 3.480586 7.960795 8.422290 3.350101 3.070201 1.849727 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2989059 0.2092757 0.1725070 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2441.1868830255 48 48 48 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 -0.0664179235 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2408.6317750843 48 48 48 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 -0.0633349879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2445.6666696698 48 48 48 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 -0.0671814728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2438.0637380733 48 48 48 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 -0.0657117793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2429.0909352823 48 48 48 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 -0.0646528713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2431.9913220176 48 48 48 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 -0.0652918275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2428.2487350022 48 48 48 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 -0.0648215252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2432.6544243159 48 48 48 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 -0.0653991685 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2432.9072624508 48 48 48 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 -0.0654972482 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2433.1774489485 48 48 48 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 -0.0655162207 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2432.7390214078 48 48 48 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 -0.0654573246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2432.6605095488 48 48 48 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 -0.0654557890 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2432.6554989387 48 48 48 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 -0.0654544149 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2432.7035595905 48 48 48 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 -0.0654631086 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.21D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60546046749 -1164.83065375848 -0.225193290986 -1165.19941117028 -0.368757411799 -1165.26700085678 -0.067589686500 -1165.28006050938 -0.013059652601 -1165.28069482248 -0.000634313102 -1165.28076257351 -0.000067751030 -1165.28076732804 -0.000004754533 -1165.28076765012 -0.000000322078 -1165.28076773488 -0.000000084760 -1165.28076773666 -0.000000001782 -1165.28076773745 -0.000000000789 -1165.28076773754 -0.000000000093 -1165.28076773758 -0.000000000038 -1165.28076773738 0.000000000201 -1165.28076774 15 1.161119163609e+03 -7.626917435072e+03 2.845771714541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. 1.06613647e+00 2.09618638e-01 1.16292934e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006913895 0.005727143 -0.005983068 -0.003020993 0.007156807 0.016669163 -0.009672035 -0.010579369 0.007582701 -0.005708379 0.002881104 -0.018340532 0.001670284 0.003030568 -0.000792499 -0.002348363 -0.000644111 0.000905212 0.014199174 -0.004626259 -0.003703837 0.004849337 -0.001366560 0.007325868 -0.001582196 -0.000994615 0.004160922 -0.008106195 0.006357103 -0.000367478 0.002337247 0.008859961 0.003376951 -0.000059653 0.001008172 0.009528009 0.001295421 0.003839214 0.002496331 0.008197191 0.008450247 -0.006064885 -0.003283689 -0.010519675 -0.008841810 -0.001822681 -0.004327683 0.000252644 0.002726672 -0.000937063 -0.007461913 0.002657464 -0.001296818 -0.000951966 0.000196678 0.006883678 0.009608760 -0.004740843 -0.008097822 -0.013776167 -0.000463567 -0.004820477 -0.005848558 -0.011375155 -0.011409745 0.000919140 0.007687482 0.005433885 0.009183185 0.000972643 -0.001527183 0.002305400 0.002410108 0.003112777 0.000768951 -0.001629403 -0.000985708 -0.001234233 -0.000876954 -0.000614827 -0.001999680 0.000589124 -0.001862880 -0.000244486 0.001395979 -0.000830573 -0.001527902 -0.000597412 -0.001837400 0.000239184 0.001906529 -0.000448536 -0.000632659 -0.000434818 0.000669818 -0.001866570 -0.001386408 0.000236212 0.002108574 0.001152703 0.001325790 -0.000332255 -0.000709793 0.001991625 0.001682383 -0.000122079 -0.001041559 -0.001224991 -0.000659274 0.001386459 0.001378390 0.000813124 0.000293203 0.000160069 0.000121597 0.001192158 -0.001176174 0.000615836 -0.001727502 0.000778269 -0.001353027 -0.001099375 -0.000400998 -0.001642091 0.000307117 0.000238308 -0.000244169 -0.000695498 -0.000365463 0.000230151 0.000496694 0.000642581 0.000440891 0.000215334 0.000328870 -0.001689985 -0.000496114 0.000721178 -0.000204214 0.001133929 0.001390934 0.000353848 0.000798352 -0.001613854 0.018340532 0.004751899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28490302127 -1165.28490572297 -0.000002701707 -1165.28490573607 -0.000000013093 -1165.28490575334 -0.000000017277 -1165.28490575534 -0.000000001995 -1165.28490575569 -0.000000000351 -1165.28490575554 0.000000000150 -1165.28490575533 0.000000000206 -1165.28490576 8 1.160431135011e+03 -7.582214766109e+03 2.823847278833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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) PT196489.500S Sat Jan 15 07:23:51 2022 1.15454897e+00 3.70055777e-01 1.22575145e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2849058 5.586E-9 1.11E-5 -11.993951,11.1522204,0.8417307,-0.9343297,9.1754078,16.4325556 C01 [X(C18H23N3O4)] -1.1959976 -0.4748697 1.1473795 0.000009454 0.000002190 -0.000009103 0.000002754 0.000010876 0.000023691 0.000030792 0.000022762 -0.000021013 0.000000035 0.000009357 0.000001726 0.000009335 -0.000000191 -0.000016090 -0.000023391 -0.000025047 0.000008993 -0.000023878 -0.000012403 -0.000000563 0.000009908 -0.000005340 0.000019824 0.000010096 -0.000003855 -0.000019787 -0.000008410 0.000018395 0.000010942 -0.000058421 -0.000015248 0.000025805 0.000005791 -0.000010805 0.000008566 -0.000006517 -0.000007766 -0.000000910 0.000010399 -0.000009917 -0.000026497 0.000004364 -0.000017807 -0.000003490 0.000010635 0.000006303 -0.000008944 0.000006076 0.000000450 0.000004459 -0.000015791 0.000007551 0.000001176 0.000004191 0.000020361 -0.000002010 0.000013278 0.000032013 -0.000008178 -0.000011840 0.000006718 0.000004915 -0.000008046 -0.000028082 -0.000020305 0.000007883 0.000001711 0.000011475 0.000003701 -0.000007058 -0.000011036 0.000001062 -0.000001953 0.000001452 0.000003051 0.000009568 0.000008362 -0.000002640 -0.000003734 0.000012306 -0.000002555 -0.000006916 0.000002916 0.000000666 0.000004820 0.000008605 -0.000001910 -0.000002070 -0.000001502 0.000001424 -0.000002854 0.000002927 -0.000001264 -0.000001721 0.000003640 0.000000646 -0.000001318 0.000004071 0.000002746 0.000003899 -0.000001073 -0.000000889 0.000002711 -0.000005418 -0.000000119 -0.000003955 -0.000004103 0.000001610 -0.000001434 -0.000003902 0.000000623 0.000001204 0.000001679 0.000002945 0.000002998 -0.000002984 0.000007891 -0.000000988 -0.000005163 -0.000002604 0.000001781 0.000005505 0.000002302 0.000000601 -0.000001121 0.000001203 -0.000000317 -0.000001370 0.000001981 0.000001015 0.000004027 -0.000000011 0.000000550 0.000002765 -0.000002460 0.000002089 -0.000003480 0.000002625 -0.000000625 -0.000001639 0.000001280 0.000001482 -0.000000148 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization pefurazoate CONF4 water EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3303 1.4615 1.3795 1.37 1.2146 1.2251 1.4834 1.4823 1.3592 1.4287 1.3925 1.3732 1.3114 1.3895 1.5272 1.539 1.089 1.5279 1.0921 1.0926 1.4924 1.0874 1.0888 1.0937 1.093 1.0928 1.361 1.5227 1.0894 1.0913 1.5419 1.0948 1.0926 1.4337 1.0784 1.5047 1.0953 1.0966 1.362 1.0763 1.078 1.3586 1.0789 1.0778 1.0784 1.3319 1.0897 1.085 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.8031 107.1171 117.0713 121.6975 116.0066 129.049 123.6602 106.8513 105.5087 113.7151 109.8477 108.0014 112.3221 108.1224 104.2947 112.9406 110.266 106.342 110.8973 109.8292 106.2505 114.1922 107.0718 108.1159 110.4942 109.1661 107.5683 124.6348 110.3592 124.9489 125.0035 118.4834 116.4508 111.0619 111.7691 110.192 107.964 107.9779 107.7296 116.5824 109.4635 133.8954 113.53 102.8603 108.2171 110.8981 111.6537 109.2663 114.6121 105.5508 110.2783 109.5002 109.7133 106.8335 106.8509 125.6369 127.495 113.622 110.231 107.5733 110.2686 107.9121 106.9526 105.3243 122.0712 132.5771 111.6371 121.6099 126.7478 106.4007 127.3446 126.2546 110.1668 116.0208 133.8112 110.6767 121.702 127.6207 125.5568 115.2275 119.2157 121.6798 121.4001 116.9158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 1.9559 179.3195 -73.2509 166.8498 51.2905 -177.2994 0.3028 -0.1404 -179.8002 -52.3586 74.4831 -172.3565 154.2122 -78.9461 34.2144 -62.4129 174.9389 59.3002 92.5339 -30.1143 -145.753 145.9847 -36.94 -7.709 169.3664 134.7392 -42.5354 -36.623 146.1024 -172.4827 5.8377 0.0121 178.3325 173.2663 -7.5137 0.2663 179.4864 -0.4212 -179.5923 0.4299 -179.3097 -59.301 65.3912 -179.8292 175.1614 -60.1464 54.6332 60.6284 -174.6794 -59.8998 55.0394 -127.6071 -177.34 0.0135 -60.4934 116.8601 -57.8678 62.7739 -177.4739 177.7847 -61.5736 58.1786 60.649 -178.7093 -58.9571 109.064 -67.7979 -130.1723 52.9658 -12.0692 171.0689 -0.34 -178.9216 176.6838 -1.8979 -48.9455 -169.5159 75.4425 66.2757 -54.2947 -169.3363 -171.6107 67.8188 -47.2228 82.9551 -41.3879 -157.663 -158.6825 76.9746 -39.3006 -41.7316 -166.0745 77.6503 0.2481 -179.7183 178.7952 -1.1712 -124.6004 55.4552 -0.2778 179.7778 116.211 -63.7334 -0.2696 179.4507 -178.3366 1.3837 -0.0651 179.5113 179.9018 -0.5218 -179.4333 1.3475 0.5091 -178.7101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00202 0.00252 0.00275 0.00334 0.00453 0.00479 0.00596 0.00640 0.00823 0.00834 0.01124 0.01169 0.01277 0.01426 0.01486 0.01867 0.02052 0.02087 0.02245 0.02463 0.02608 0.03149 0.03502 0.03721 0.03836 0.03885 0.03979 0.04209 0.04268 0.04423 0.04456 0.04546 0.04560 0.04665 0.04893 0.05014 0.05138 0.05378 0.05472 0.05541 0.05890 0.06026 0.06367 0.06480 0.06897 0.07208 0.07220 0.07880 0.08919 0.08962 0.09500 0.09828 0.09909 0.10210 0.10289 0.10561 0.10703 0.10925 0.11130 0.11403 0.11789 0.12103 0.12126 0.13197 0.13354 0.14397 0.15299 0.15828 0.16081 0.16713 0.17267 0.18413 0.19555 0.20010 0.20581 0.21022 0.21278 0.22181 0.22445 0.22975 0.23462 0.23669 0.24367 0.24584 0.24836 0.27017 0.27154 0.27712 0.28597 0.29101 0.29215 0.30794 0.31166 0.31376 0.32120 0.32501 0.32573 0.32930 0.33137 0.33297 0.33352 0.33450 0.33749 0.33851 0.33982 0.34301 0.34351 0.34409 0.34465 0.34527 0.34921 0.35220 0.35403 0.35539 0.35775 0.37011 0.37115 0.37189 0.37440 0.37486 0.37528 0.37963 0.38858 0.39986 0.42295 0.42491 0.45487 0.45730 0.46412 0.46709 0.48721 0.53856 0.57528 0.59045 0.61993 0.76435 0.80694 1.12065 Angle between quadratic step and forces= 73.79 degrees. 1 2 0.00037119 0.00000017 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51382 2.76191 2.60681 2.58885 2.29531 2.31515 2.80313 2.80115 2.56848 2.69980 2.63138 2.59490 2.47810 2.62569 2.88591 2.90829 2.05798 2.88729 2.06370 2.06469 2.82014 2.05497 2.05746 2.06672 2.06545 2.06518 2.57187 2.87748 2.05857 2.06220 2.91374 2.06885 2.06476 2.70929 2.03787 2.84345 2.06989 2.07220 2.57386 2.03388 2.03713 2.56735 2.03891 2.03671 2.03782 2.51694 2.05932 2.05041 2.05103 2.07351 1.86955 2.04328 2.12402 2.02470 2.25233 2.15828 1.86491 1.84147 1.98470 1.91720 1.88498 1.96039 1.88709 1.82029 1.97119 1.92450 1.85602 1.93552 1.91688 1.85442 1.99303 1.86876 1.88698 1.92849 1.90531 1.87742 2.17529 1.92613 2.18077 2.18172 2.06793 2.03245 1.93840 1.95074 1.92321 1.88433 1.88457 1.88024 2.03475 1.91050 2.33692 1.98147 1.79525 1.88874 1.93554 1.94872 1.90706 2.00036 1.84221 1.92472 1.91114 1.91486 1.86460 1.86490 2.19278 2.22521 1.98308 1.92389 1.87751 1.92455 1.88342 1.86667 1.83826 2.13054 2.31391 1.94843 2.12249 2.21217 1.85704 2.22258 2.20356 1.92277 2.02495 2.33545 1.93167 2.12410 2.22740 2.19138 2.01110 2.08071 2.12371 2.11883 2.04057 0.03414 3.12972 -1.27847 2.91208 0.89519 -3.09446 0.00528 -0.00245 -3.13811 -0.91383 1.29998 -3.00819 2.69151 -1.37787 0.59715 -1.08931 3.05326 1.03498 1.61502 -0.52559 -2.54387 2.54791 -0.64472 -0.13455 2.95600 2.35164 -0.74238 -0.63919 2.54997 -3.01039 0.10189 0.00021 3.11249 3.02407 -0.13114 0.00465 3.13263 -0.00735 -3.13448 0.00750 -3.12954 -1.03500 1.14129 -3.13861 3.05714 -1.04975 0.95353 1.05816 -3.04873 -1.04545 0.96062 -2.22716 -3.09517 0.00024 -1.05581 2.03959 -1.00998 1.09561 -3.09750 3.10293 -1.07466 1.01541 1.05852 -3.11907 -1.02900 1.90353 -1.18330 -2.27193 0.92443 -0.21065 2.98571 -0.00593 -3.12277 3.08371 -0.03312 -0.85426 -2.95861 1.31672 1.15673 -0.94762 -2.95548 -2.99517 1.18366 -0.82419 1.44784 -0.72235 -2.75174 -2.76953 1.34346 -0.68592 -0.72835 -2.89855 1.35525 0.00433 -3.13668 3.12057 -0.02044 -2.17469 0.96788 -0.00485 3.13771 2.02826 -1.11236 -0.00470 3.13201 -3.11256 0.02415 -0.00114 3.13306 3.13988 -0.00911 -3.13170 0.02352 0.00889 -3.11908 0.00002 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 0.00005 0.00007 -0.00007 0.00002 0.00004 0.00001 -0.00005 -0.00004 0.00004 -0.00000 -0.00004 0.00002 -0.00005 0.00003 0.00000 -0.00000 0.00001 0.00002 0.00005 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00001 0.00000 -0.00006 0.00011 -0.00003 0.00012 -0.00001 -0.00002 0.00000 -0.00007 -0.00009 0.00001 0.00003 0.00011 -0.00004 -0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00011 -0.00000 0.00010 -0.00003 -0.00003 -0.00000 -0.00000 0.00006 0.00000 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00000 -0.00001 -0.00006 0.00007 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00013 -0.00026 0.00008 0.00012 0.00013 0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00007 0.00004 -0.00019 -0.00022 -0.00011 -0.00018 -0.00027 -0.00027 -0.00004 -0.00013 -0.00012 0.00030 0.00027 0.00016 0.00013 -0.00043 -0.00040 -0.00008 -0.00005 0.00009 0.00022 -0.00022 -0.00009 -0.00003 -0.00025 0.00025 0.00003 -0.00018 0.00006 0.00003 0.00005 0.00009 0.00013 0.00010 0.00014 0.00018 0.00016 0.00004 0.00008 0.00006 0.00027 0.00014 0.00025 0.00012 0.00025 0.00011 0.00004 0.00003 0.00004 -0.00008 -0.00009 -0.00008 0.00001 -0.00000 0.00001 0.00021 0.00028 0.00025 0.00032 0.00027 0.00033 0.00006 0.00006 -0.00000 -0.00001 -0.00007 -0.00012 -0.00010 -0.00013 -0.00018 -0.00017 -0.00009 -0.00014 -0.00012 -0.00026 -0.00028 -0.00025 -0.00020 -0.00022 -0.00018 -0.00023 -0.00025 -0.00021 -0.00007 0.00003 -0.00007 0.00004 -0.00079 -0.00081 -0.00074 -0.00076 -0.00083 -0.00086 0.00012 0.00010 -0.00003 -0.00005 0.00005 0.00007 -0.00005 -0.00003 0.00007 0.00006 0.00009 0.00008 0.00007 0.00005 0.00005 0.00007 -0.00007 0.00002 0.00004 0.00001 -0.00005 -0.00004 0.00004 -0.00000 -0.00004 0.00002 -0.00005 0.00003 0.00000 -0.00000 0.00001 0.00002 0.00005 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00001 0.00000 -0.00006 0.00011 -0.00003 0.00012 -0.00001 -0.00002 0.00000 -0.00007 -0.00009 0.00001 0.00003 0.00011 -0.00004 -0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00011 -0.00000 0.00010 -0.00003 -0.00003 -0.00000 -0.00000 0.00006 0.00000 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00000 -0.00001 -0.00006 0.00007 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00013 -0.00026 0.00008 0.00012 0.00013 0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00007 0.00004 -0.00019 -0.00022 -0.00011 -0.00018 -0.00027 -0.00027 -0.00004 -0.00013 -0.00012 0.00030 0.00027 0.00016 0.00013 -0.00043 -0.00040 -0.00008 -0.00005 0.00009 0.00022 -0.00022 -0.00009 -0.00003 -0.00025 0.00025 0.00003 -0.00018 0.00006 0.00003 0.00005 0.00009 0.00013 0.00010 0.00014 0.00018 0.00016 0.00004 0.00008 0.00006 0.00027 0.00014 0.00025 0.00012 0.00025 0.00011 0.00004 0.00003 0.00004 -0.00008 -0.00009 -0.00008 0.00001 -0.00000 0.00001 0.00021 0.00028 0.00025 0.00032 0.00027 0.00033 0.00006 0.00006 -0.00000 -0.00001 -0.00007 -0.00012 -0.00010 -0.00013 -0.00018 -0.00017 -0.00009 -0.00014 -0.00012 -0.00026 -0.00028 -0.00025 -0.00020 -0.00022 -0.00018 -0.00023 -0.00025 -0.00021 -0.00007 0.00003 -0.00007 0.00004 -0.00079 -0.00081 -0.00074 -0.00076 -0.00083 -0.00086 0.00012 0.00010 -0.00003 -0.00005 0.00005 0.00007 -0.00005 -0.00003 0.00007 0.00006 0.00009 0.00008 2.51389 2.76196 2.60687 2.58892 2.29525 2.31517 2.80317 2.80116 2.56843 2.69976 2.63142 2.59490 2.47806 2.62571 2.88586 2.90832 2.05799 2.88729 2.06371 2.06471 2.82019 2.05497 2.05745 2.06673 2.06545 2.06518 2.57185 2.87745 2.05857 2.06221 2.91369 2.06886 2.06477 2.70932 2.03787 2.84343 2.06990 2.07222 2.57386 2.03389 2.03714 2.56732 2.03892 2.03671 2.03782 2.51694 2.05932 2.05041 2.05103 2.07355 1.86953 2.04327 2.12406 2.02473 2.25230 2.15828 1.86490 1.84150 1.98472 1.91715 1.88497 1.96039 1.88703 1.82040 1.97116 1.92462 1.85601 1.93550 1.91688 1.85435 1.99294 1.86877 1.88701 1.92859 1.90527 1.87740 2.17530 1.92609 2.18079 2.18172 2.06795 2.03244 1.93839 1.95074 1.92326 1.88432 1.88455 1.88023 2.03464 1.91050 2.33702 1.98144 1.79522 1.88874 1.93553 1.94878 1.90706 2.00034 1.84225 1.92471 1.91117 1.91485 1.86457 1.86491 2.19278 2.22520 1.98313 1.92392 1.87753 1.92452 1.88340 1.86662 1.83826 2.13053 2.31392 1.94844 2.12252 2.21213 1.85706 2.22257 2.20356 1.92276 2.02488 2.33552 1.93165 2.12410 2.22742 2.19139 2.01112 2.08068 2.12373 2.11885 2.04054 0.03401 3.12946 -1.27839 2.91220 0.89532 -3.09444 0.00525 -0.00246 -3.13814 -0.91387 1.29991 -3.00815 2.69132 -1.37809 0.59704 -1.08949 3.05299 1.03472 1.61498 -0.52572 -2.54399 2.54821 -0.64445 -0.13439 2.95614 2.35122 -0.74279 -0.63927 2.54992 -3.01030 0.10210 -0.00001 3.11240 3.02403 -0.13139 0.00490 3.13266 -0.00753 -3.13442 0.00754 -3.12950 -1.03491 1.14142 -3.13851 3.05728 -1.04957 0.95369 1.05820 -3.04865 -1.04539 0.96089 -2.22702 -3.09491 0.00036 -1.05556 2.03971 -1.00994 1.09564 -3.09746 3.10285 -1.07476 1.01533 1.05854 -3.11907 -1.02898 1.90374 -1.18301 -2.27168 0.92475 -0.21038 2.98605 -0.00587 -3.12271 3.08371 -0.03313 -0.85433 -2.95873 1.31662 1.15660 -0.94780 -2.95564 -2.99526 1.18352 -0.82432 1.44758 -0.72264 -2.75198 -2.76973 1.34324 -0.68611 -0.72858 -2.89880 1.35504 0.00426 -3.13664 3.12050 -0.02041 -2.17548 0.96706 -0.00559 3.13695 2.02743 -1.11321 -0.00459 3.13211 -3.11259 0.02410 -0.00109 3.13314 3.13983 -0.00914 -3.13163 0.02358 0.00898 -3.11900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.002444 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.360351e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2432.7035595905 48 48 48 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 -0.0654631086 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.045213 0.000000 2.254223 3.177292 0.000000 3.541973 4.729392 5.127660 0.000000 2.790181 3.438364 3.483134 2.293178 0.000000 3.245967 5.676025 4.866677 2.282868 2.370308 0.000000 4.579681 7.765784 6.411336 4.080319 4.560436 2.221068 0.000000 2.358520 3.578459 2.446530 3.573907 1.483355 2.889428 4.748850 0.000000 3.706350 3.626088 2.845571 4.809086 2.520860 4.173151 5.986018 1.527160 0.000000 3.618355 2.443865 3.844544 2.736163 1.482305 3.709339 5.922171 2.529605 3.021230 0.000000 1.330256 3.305817 1.214628 4.029511 2.473670 3.660304 5.267301 1.539002 2.546781 3.162323 0.000000 2.915330 4.465528 4.352924 1.225125 1.359180 1.428672 3.576835 2.483227 3.756315 2.410685 3.192101 0.000000 4.901090 4.709608 4.361424 5.173477 3.044271 4.353212 6.074094 2.546689 1.527890 3.558190 3.915073 4.116465 0.000000 3.373292 1.379467 3.349967 3.383612 2.497478 4.587274 6.688184 3.098296 3.637631 1.492353 2.982502 3.275295 4.596168 0.000000 1.461539 4.640188 2.739510 4.566732 4.170364 4.508631 5.492944 3.744564 4.947424 4.764883 2.403982 4.197595 6.258302 4.132556 0.000000 2.496328 5.731736 3.133184 5.878616 5.246637 5.351393 5.942863 4.466018 5.487921 5.996749 3.117043 5.340386 6.814968 5.435979 1.522696 0.000000 3.307433 2.237478 3.723067 3.468629 3.324202 4.940146 6.834958 3.919850 4.743226 2.625986 3.377109 3.673096 5.806249 1.360973 3.640101 5.071905 0.000000 2.974328 6.727415 3.943424 6.060797 5.474105 4.990069 5.069442 4.621706 5.690781 6.526415 3.646217 5.390716 6.804218 6.290797 2.579075 1.541886 6.083799 0.000000 4.156427 6.418882 5.396805 3.510186 3.030962 1.392468 2.263218 3.197276 4.120192 4.419823 4.277501 2.546886 3.910156 5.492641 5.481017 6.077585 6.066574 5.485603 0.000000 3.623117 6.665312 5.596893 2.861049 3.592923 1.373160 1.311352 4.000348 5.382990 4.856538 4.409175 2.470099 5.659611 5.518245 4.569566 5.295802 5.578364 4.736384 2.221062 0.000000 3.976058 2.237378 3.784234 4.886654 4.478664 6.191091 8.021729 4.740722 5.334335 3.726772 3.887862 4.997063 6.563113 2.244766 3.912985 5.152605 1.433695 6.416371 7.261837 6.797407 0.000000 4.348004 1.369961 3.455623 5.450868 4.486088 6.521580 8.482776 4.535440 4.735138 3.604316 3.824779 5.331945 5.963408 2.211824 4.502994 5.555017 2.236328 6.784847 7.399836 7.330783 1.358583 0.000000 4.842771 7.629825 6.296324 4.368159 4.281836 2.190103 1.389456 4.337227 5.311490 5.693700 5.188725 3.589157 5.127364 6.667666 5.983370 6.386136 7.083738 5.510981 1.362027 2.150492 8.268275 8.516760 0.000000 3.086478 6.579346 3.635835 6.040670 5.016319 4.581947 4.754960 3.917853 4.766923 6.199029 3.305146 5.125363 5.735324 6.223068 3.327400 2.549668 6.343246 1.504690 4.728746 4.602994 6.775064 6.892871 4.818532 0.000000 3.384619 6.858007 4.221902 5.623423 4.651814 3.788546 3.730383 3.674120 4.555048 6.009841 3.589279 4.622837 5.208337 6.345416 4.046292 3.647069 6.613846 2.523666 3.657597 3.820267 7.282929 7.392714 3.606679 1.331909 0.000000 2.555131 4.656552 3.053320 3.815795 2.093994 2.435070 3.950002 1.089037 2.133741 3.427430 2.093367 2.617376 2.771490 4.098386 3.938807 4.430427 4.787175 4.215436 2.446514 3.437322 5.658659 5.554598 3.437653 3.319443 2.784043 0.000000 4.028500 2.791823 2.809985 5.051848 2.827593 4.879480 6.840448 2.163370 1.092063 2.768532 2.797181 4.174398 2.171952 3.125511 5.128089 5.786203 4.323644 6.249192 5.015355 6.097618 4.737426 3.942507 6.258587 5.487640 5.454149 3.044436 0.000000 3.908144 4.237718 2.686624 5.652847 3.420823 4.761170 6.316683 2.113039 1.092589 4.021147 2.692636 4.550793 2.158876 4.420863 4.990505 5.226979 5.403607 5.357629 4.598498 5.840987 5.814937 5.164534 5.628512 4.297725 4.218127 2.409439 1.747611 0.000000 4.321336 3.222214 4.866787 2.376044 2.079949 3.832476 5.997920 3.419690 3.981278 1.087444 4.100208 2.474668 4.250461 2.132138 5.425920 6.753770 2.954634 7.236079 4.611817 4.902758 4.197731 4.269667 5.840598 6.984708 6.694677 4.165565 3.781762 5.019205 0.000000 4.349775 2.486915 4.085497 3.708866 2.094342 4.376755 6.584089 2.765757 2.663468 1.088762 3.603143 3.239405 2.981172 2.116459 5.528006 6.630191 3.437354 7.140898 4.808136 5.637737 4.292337 3.827119 6.149365 6.635298 6.418814 3.694889 2.218611 3.706743 1.755757 0.000000 5.030109 5.591780 4.780088 5.323305 3.378656 4.051164 5.461093 2.797108 2.175219 4.234802 4.204798 4.183821 1.093663 5.329561 6.413787 6.840538 6.434448 6.582353 3.301325 5.267005 7.275311 6.796502 4.375018 5.396631 4.665659 2.577416 3.082472 2.514136 4.847570 3.847914 0.000000 5.141037 4.599372 4.872775 4.671631 2.771070 4.186251 6.060050 2.845222 2.183515 3.059705 4.290880 3.764789 1.092988 4.317469 6.541782 7.301711 5.563831 7.350568 3.853961 5.551077 6.456917 5.931850 5.157560 6.408840 5.826480 3.189603 2.545689 3.079044 3.531936 2.428194 1.768634 0.000000 5.806305 5.146867 4.926528 6.204226 4.052766 5.442518 7.107136 3.487674 2.163664 4.344881 4.703474 5.182784 1.092845 5.279183 7.095487 7.565120 6.550279 7.595416 4.931416 6.741467 7.163804 6.390817 6.096792 6.459834 6.000575 3.750944 2.500947 2.489998 5.043572 3.575002 1.768674 1.765339 0.000000 2.007863 5.262868 3.757930 4.322528 4.486463 4.431416 5.186614 4.349498 5.700488 5.104120 3.224341 4.184285 6.895426 4.531886 1.089351 2.165332 3.832206 2.893579 5.546713 4.218512 4.273796 5.106761 5.907720 3.861523 4.417024 4.450841 5.921960 5.854670 5.577430 5.998624 6.988815 7.063018 7.810761 0.000000 2.079466 4.040233 2.625982 4.874990 4.407668 5.204111 6.430121 4.061419 5.088221 4.665190 2.625495 4.621828 6.488509 3.723956 1.091271 2.176184 3.084712 3.521238 6.219712 5.412743 3.022068 3.645421 6.865336 4.211169 4.991667 4.507257 5.034233 5.173836 5.350214 5.386830 6.814448 6.729290 7.247164 1.778216 0.000000 3.383196 6.396888 4.032695 6.561118 6.168082 6.214241 6.664741 5.496101 6.530568 6.821478 4.101854 6.171034 7.881771 6.115550 2.100237 1.094787 5.546067 2.168626 7.024787 6.009543 5.472360 6.015504 7.253091 3.452210 4.573461 5.493813 6.756900 6.279432 7.521860 7.509472 7.928303 8.337003 8.628179 2.399226 2.501360 0.000000 2.886214 5.495517 2.650779 6.416806 5.419193 5.861429 6.633087 4.431934 5.179881 6.072410 3.031272 5.769472 6.581470 5.458743 2.160018 1.092627 5.255799 2.169745 6.459010 6.010387 5.145836 5.297994 6.885786 2.675660 3.887698 4.495647 5.398503 4.762504 6.947439 6.552836 6.681192 7.175457 7.204942 3.062691 2.444553 1.756475 0.000000 3.331015 3.276669 4.342312 2.917916 3.477291 4.615260 6.346136 4.265280 5.326011 3.030719 3.774424 3.406746 6.292904 2.173808 3.599723 5.114621 1.078393 6.008875 5.877115 5.047305 2.258449 3.283231 6.770299 6.405949 6.597154 4.966652 5.077532 6.011569 3.085842 4.013702 6.792807 5.985795 7.142127 3.478740 3.235493 5.511906 5.513167 0.000000 3.021231 7.013261 4.537948 5.588708 5.396004 4.522115 4.326137 4.796065 6.050370 6.512418 3.982225 5.042020 7.049219 6.370358 2.713845 2.178356 6.072370 1.095339 5.124091 4.008296 6.584659 7.115422 4.995523 2.146105 2.659253 4.315740 6.652478 5.881143 7.082577 7.238011 6.768831 7.469875 7.938338 2.617777 3.769822 2.620974 3.067078 5.808674 0.000000 4.041770 7.671503 4.785916 7.129945 6.560610 6.013551 5.856536 5.651325 6.624350 7.601838 4.649555 6.477100 7.735135 7.312476 3.460080 2.144954 7.056915 1.096560 6.430705 5.662090 7.272224 7.634791 6.324417 2.116947 3.179215 5.213528 7.179544 6.179047 8.326019 8.192471 7.472306 8.344708 8.470033 3.718420 4.295596 2.344926 2.591389 6.986169 1.761434 0.000000 4.549147 6.195828 5.369814 3.919847 2.925947 2.165383 3.322404 3.009544 3.553565 4.195241 4.352802 2.872616 3.025269 5.411198 5.962537 6.558291 6.203778 6.066238 1.076284 3.245637 7.354793 7.305014 2.235430 5.138439 4.103305 2.379867 4.464439 4.086582 4.447558 4.342803 2.362661 2.954126 3.993200 6.181100 6.591808 7.568860 6.781767 6.175273 5.863305 7.017424 0.000000 3.554969 6.664225 5.724027 2.753112 3.952364 2.144617 2.138524 4.464961 5.942550 5.031216 4.575570 2.746882 6.396989 5.456060 4.231137 5.077444 5.255084 4.681915 3.248070 1.078005 6.445613 7.160444 3.204747 4.885431 4.349040 4.078023 6.531991 6.415646 5.012666 5.945123 6.127147 6.251684 7.485768 3.654067 5.036176 5.636293 5.915022 4.568585 3.839643 5.584749 4.224167 0.000000 4.530798 3.277829 4.455640 5.586988 5.421352 6.931798 8.612137 5.648155 6.314372 4.752120 4.632414 5.799444 7.590656 3.291009 4.125884 5.282955 2.257500 6.653677 8.071968 7.380043 1.078947 2.177980 8.988790 7.217918 7.844481 6.497924 5.747494 6.716277 5.150196 5.363790 8.266410 7.512815 8.198516 4.366123 3.135573 5.385199 5.327686 2.744659 6.807885 7.412959 8.253610 6.901684 0.000000 5.150535 2.081799 3.871155 6.502974 5.376881 7.462400 9.408935 5.248617 5.212837 4.500354 4.497779 6.317067 6.455465 3.207324 5.198906 6.056425 3.306584 7.346103 8.259984 8.296469 2.243816 1.077778 9.386674 7.420117 8.015694 6.265041 4.325181 5.500578 5.208537 4.537948 7.337124 6.515002 6.729611 5.896725 4.282736 6.466873 5.634148 4.337867 7.796725 8.113796 8.099199 8.157152 2.744337 0.000000 5.772090 8.536414 7.075025 5.413371 5.203152 3.245172 2.160609 5.130369 5.922845 6.612013 6.031987 4.616308 5.569533 7.638117 6.887775 7.137894 8.115526 6.119413 2.193436 3.174607 9.275886 9.460618 1.078368 5.295279 3.992718 4.160830 6.931040 6.136546 6.774645 6.966200 4.672589 5.672346 6.437298 6.850261 7.798382 8.009091 7.587610 7.835677 5.649527 6.824971 2.749253 4.192774 10.010226 10.292947 0.000000 3.586828 6.551593 3.432978 6.730387 5.404414 5.344827 5.716755 4.114675 4.645664 6.470275 3.444793 5.755575 5.682915 6.421955 3.774720 2.842644 6.642606 2.202132 5.393717 5.548198 6.903271 6.836412 5.613626 1.089745 2.092468 3.648554 5.298393 3.962660 7.361482 6.764558 5.417238 6.485245 6.253311 4.513650 4.462188 3.728124 2.527757 6.868487 3.093443 2.543547 5.621020 5.869555 7.359768 7.219223 6.024878 0.000000 4.051293 7.066460 4.509902 6.031589 4.781470 4.053669 4.088471 3.698670 4.265264 6.145299 3.942763 4.919031 4.691368 6.645073 4.890374 4.527164 7.111336 3.510240 3.566688 4.319911 7.795193 7.741237 3.584620 2.114046 1.085030 2.729819 5.257833 3.834418 6.858128 6.385778 4.017180 5.410435 5.381650 5.356994 5.747843 5.503539 4.579475 7.190339 3.741234 4.087269 3.770784 5.028133 8.452134 8.312736 3.767976 2.433812 0.000000 3.454173 7.143251 4.798051 5.142690 4.600163 3.224546 2.744568 3.939489 5.039485 6.018029 3.959118 4.256913 5.576885 6.433469 4.140319 3.966660 6.603604 2.788437 3.190825 2.950851 7.423101 7.691838 2.879811 2.111476 1.085358 3.011086 5.940693 4.909516 6.551120 6.551750 4.992482 6.024864 6.476548 4.246582 5.166519 4.800845 4.457635 6.416285 2.470526 3.491230 3.885559 3.480586 7.960795 8.422290 3.350101 3.070201 1.849727 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2989059 0.2092757 0.1725070 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.21D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28490575551 -1165.28490575541 0.000000000107 -1165.28490576 2 1.160431134496e+03 -7.582214767378e+03 2.823847280617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.21D+02 3.87D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 3.97D+01 7.70D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.26D-01 6.02D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.58D-03 3.71D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.57D-06 1.12D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 6.99D-09 5.04D-06. 40 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.04D-11 2.61D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.39D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.472 30.371 315.934 12.793 -20.146 344.146 367.533 29.667 321.633 17.814 -21.302 363.941 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT166303.800S Sat Jan 15 10:17:14 2022 1.15454890e+00 3.70055381e-01 1.22575198e+00 3.67471726e+02 3.03714628e+01 3.15933863e+02 1.27932649e+01 -2.01461043e+01 3.44146455e+02 -5.2879 -0.0007 0.0002 0.0006 8.4913 11.2035 34.3192 34.8671 41.9898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF4/opt-b #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 pefurazoate 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 713 A 688 A 688 1084 713 92 92 2432.7035595905 48 48 48 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 -0.0654631086 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.045213 0.000000 2.254223 3.177292 0.000000 3.541973 4.729392 5.127660 0.000000 2.790181 3.438364 3.483134 2.293178 0.000000 3.245967 5.676025 4.866677 2.282868 2.370308 0.000000 4.579681 7.765784 6.411336 4.080319 4.560436 2.221068 0.000000 2.358520 3.578459 2.446530 3.573907 1.483355 2.889428 4.748850 0.000000 3.706350 3.626088 2.845571 4.809086 2.520860 4.173151 5.986018 1.527160 0.000000 3.618355 2.443865 3.844544 2.736163 1.482305 3.709339 5.922171 2.529605 3.021230 0.000000 1.330256 3.305817 1.214628 4.029511 2.473670 3.660304 5.267301 1.539002 2.546781 3.162323 0.000000 2.915330 4.465528 4.352924 1.225125 1.359180 1.428672 3.576835 2.483227 3.756315 2.410685 3.192101 0.000000 4.901090 4.709608 4.361424 5.173477 3.044271 4.353212 6.074094 2.546689 1.527890 3.558190 3.915073 4.116465 0.000000 3.373292 1.379467 3.349967 3.383612 2.497478 4.587274 6.688184 3.098296 3.637631 1.492353 2.982502 3.275295 4.596168 0.000000 1.461539 4.640188 2.739510 4.566732 4.170364 4.508631 5.492944 3.744564 4.947424 4.764883 2.403982 4.197595 6.258302 4.132556 0.000000 2.496328 5.731736 3.133184 5.878616 5.246637 5.351393 5.942863 4.466018 5.487921 5.996749 3.117043 5.340386 6.814968 5.435979 1.522696 0.000000 3.307433 2.237478 3.723067 3.468629 3.324202 4.940146 6.834958 3.919850 4.743226 2.625986 3.377109 3.673096 5.806249 1.360973 3.640101 5.071905 0.000000 2.974328 6.727415 3.943424 6.060797 5.474105 4.990069 5.069442 4.621706 5.690781 6.526415 3.646217 5.390716 6.804218 6.290797 2.579075 1.541886 6.083799 0.000000 4.156427 6.418882 5.396805 3.510186 3.030962 1.392468 2.263218 3.197276 4.120192 4.419823 4.277501 2.546886 3.910156 5.492641 5.481017 6.077585 6.066574 5.485603 0.000000 3.623117 6.665312 5.596893 2.861049 3.592923 1.373160 1.311352 4.000348 5.382990 4.856538 4.409175 2.470099 5.659611 5.518245 4.569566 5.295802 5.578364 4.736384 2.221062 0.000000 3.976058 2.237378 3.784234 4.886654 4.478664 6.191091 8.021729 4.740722 5.334335 3.726772 3.887862 4.997063 6.563113 2.244766 3.912985 5.152605 1.433695 6.416371 7.261837 6.797407 0.000000 4.348004 1.369961 3.455623 5.450868 4.486088 6.521580 8.482776 4.535440 4.735138 3.604316 3.824779 5.331945 5.963408 2.211824 4.502994 5.555017 2.236328 6.784847 7.399836 7.330783 1.358583 0.000000 4.842771 7.629825 6.296324 4.368159 4.281836 2.190103 1.389456 4.337227 5.311490 5.693700 5.188725 3.589157 5.127364 6.667666 5.983370 6.386136 7.083738 5.510981 1.362027 2.150492 8.268275 8.516760 0.000000 3.086478 6.579346 3.635835 6.040670 5.016319 4.581947 4.754960 3.917853 4.766923 6.199029 3.305146 5.125363 5.735324 6.223068 3.327400 2.549668 6.343246 1.504690 4.728746 4.602994 6.775064 6.892871 4.818532 0.000000 3.384619 6.858007 4.221902 5.623423 4.651814 3.788546 3.730383 3.674120 4.555048 6.009841 3.589279 4.622837 5.208337 6.345416 4.046292 3.647069 6.613846 2.523666 3.657597 3.820267 7.282929 7.392714 3.606679 1.331909 0.000000 2.555131 4.656552 3.053320 3.815795 2.093994 2.435070 3.950002 1.089037 2.133741 3.427430 2.093367 2.617376 2.771490 4.098386 3.938807 4.430427 4.787175 4.215436 2.446514 3.437322 5.658659 5.554598 3.437653 3.319443 2.784043 0.000000 4.028500 2.791823 2.809985 5.051848 2.827593 4.879480 6.840448 2.163370 1.092063 2.768532 2.797181 4.174398 2.171952 3.125511 5.128089 5.786203 4.323644 6.249192 5.015355 6.097618 4.737426 3.942507 6.258587 5.487640 5.454149 3.044436 0.000000 3.908144 4.237718 2.686624 5.652847 3.420823 4.761170 6.316683 2.113039 1.092589 4.021147 2.692636 4.550793 2.158876 4.420863 4.990505 5.226979 5.403607 5.357629 4.598498 5.840987 5.814937 5.164534 5.628512 4.297725 4.218127 2.409439 1.747611 0.000000 4.321336 3.222214 4.866787 2.376044 2.079949 3.832476 5.997920 3.419690 3.981278 1.087444 4.100208 2.474668 4.250461 2.132138 5.425920 6.753770 2.954634 7.236079 4.611817 4.902758 4.197731 4.269667 5.840598 6.984708 6.694677 4.165565 3.781762 5.019205 0.000000 4.349775 2.486915 4.085497 3.708866 2.094342 4.376755 6.584089 2.765757 2.663468 1.088762 3.603143 3.239405 2.981172 2.116459 5.528006 6.630191 3.437354 7.140898 4.808136 5.637737 4.292337 3.827119 6.149365 6.635298 6.418814 3.694889 2.218611 3.706743 1.755757 0.000000 5.030109 5.591780 4.780088 5.323305 3.378656 4.051164 5.461093 2.797108 2.175219 4.234802 4.204798 4.183821 1.093663 5.329561 6.413787 6.840538 6.434448 6.582353 3.301325 5.267005 7.275311 6.796502 4.375018 5.396631 4.665659 2.577416 3.082472 2.514136 4.847570 3.847914 0.000000 5.141037 4.599372 4.872775 4.671631 2.771070 4.186251 6.060050 2.845222 2.183515 3.059705 4.290880 3.764789 1.092988 4.317469 6.541782 7.301711 5.563831 7.350568 3.853961 5.551077 6.456917 5.931850 5.157560 6.408840 5.826480 3.189603 2.545689 3.079044 3.531936 2.428194 1.768634 0.000000 5.806305 5.146867 4.926528 6.204226 4.052766 5.442518 7.107136 3.487674 2.163664 4.344881 4.703474 5.182784 1.092845 5.279183 7.095487 7.565120 6.550279 7.595416 4.931416 6.741467 7.163804 6.390817 6.096792 6.459834 6.000575 3.750944 2.500947 2.489998 5.043572 3.575002 1.768674 1.765339 0.000000 2.007863 5.262868 3.757930 4.322528 4.486463 4.431416 5.186614 4.349498 5.700488 5.104120 3.224341 4.184285 6.895426 4.531886 1.089351 2.165332 3.832206 2.893579 5.546713 4.218512 4.273796 5.106761 5.907720 3.861523 4.417024 4.450841 5.921960 5.854670 5.577430 5.998624 6.988815 7.063018 7.810761 0.000000 2.079466 4.040233 2.625982 4.874990 4.407668 5.204111 6.430121 4.061419 5.088221 4.665190 2.625495 4.621828 6.488509 3.723956 1.091271 2.176184 3.084712 3.521238 6.219712 5.412743 3.022068 3.645421 6.865336 4.211169 4.991667 4.507257 5.034233 5.173836 5.350214 5.386830 6.814448 6.729290 7.247164 1.778216 0.000000 3.383196 6.396888 4.032695 6.561118 6.168082 6.214241 6.664741 5.496101 6.530568 6.821478 4.101854 6.171034 7.881771 6.115550 2.100237 1.094787 5.546067 2.168626 7.024787 6.009543 5.472360 6.015504 7.253091 3.452210 4.573461 5.493813 6.756900 6.279432 7.521860 7.509472 7.928303 8.337003 8.628179 2.399226 2.501360 0.000000 2.886214 5.495517 2.650779 6.416806 5.419193 5.861429 6.633087 4.431934 5.179881 6.072410 3.031272 5.769472 6.581470 5.458743 2.160018 1.092627 5.255799 2.169745 6.459010 6.010387 5.145836 5.297994 6.885786 2.675660 3.887698 4.495647 5.398503 4.762504 6.947439 6.552836 6.681192 7.175457 7.204942 3.062691 2.444553 1.756475 0.000000 3.331015 3.276669 4.342312 2.917916 3.477291 4.615260 6.346136 4.265280 5.326011 3.030719 3.774424 3.406746 6.292904 2.173808 3.599723 5.114621 1.078393 6.008875 5.877115 5.047305 2.258449 3.283231 6.770299 6.405949 6.597154 4.966652 5.077532 6.011569 3.085842 4.013702 6.792807 5.985795 7.142127 3.478740 3.235493 5.511906 5.513167 0.000000 3.021231 7.013261 4.537948 5.588708 5.396004 4.522115 4.326137 4.796065 6.050370 6.512418 3.982225 5.042020 7.049219 6.370358 2.713845 2.178356 6.072370 1.095339 5.124091 4.008296 6.584659 7.115422 4.995523 2.146105 2.659253 4.315740 6.652478 5.881143 7.082577 7.238011 6.768831 7.469875 7.938338 2.617777 3.769822 2.620974 3.067078 5.808674 0.000000 4.041770 7.671503 4.785916 7.129945 6.560610 6.013551 5.856536 5.651325 6.624350 7.601838 4.649555 6.477100 7.735135 7.312476 3.460080 2.144954 7.056915 1.096560 6.430705 5.662090 7.272224 7.634791 6.324417 2.116947 3.179215 5.213528 7.179544 6.179047 8.326019 8.192471 7.472306 8.344708 8.470033 3.718420 4.295596 2.344926 2.591389 6.986169 1.761434 0.000000 4.549147 6.195828 5.369814 3.919847 2.925947 2.165383 3.322404 3.009544 3.553565 4.195241 4.352802 2.872616 3.025269 5.411198 5.962537 6.558291 6.203778 6.066238 1.076284 3.245637 7.354793 7.305014 2.235430 5.138439 4.103305 2.379867 4.464439 4.086582 4.447558 4.342803 2.362661 2.954126 3.993200 6.181100 6.591808 7.568860 6.781767 6.175273 5.863305 7.017424 0.000000 3.554969 6.664225 5.724027 2.753112 3.952364 2.144617 2.138524 4.464961 5.942550 5.031216 4.575570 2.746882 6.396989 5.456060 4.231137 5.077444 5.255084 4.681915 3.248070 1.078005 6.445613 7.160444 3.204747 4.885431 4.349040 4.078023 6.531991 6.415646 5.012666 5.945123 6.127147 6.251684 7.485768 3.654067 5.036176 5.636293 5.915022 4.568585 3.839643 5.584749 4.224167 0.000000 4.530798 3.277829 4.455640 5.586988 5.421352 6.931798 8.612137 5.648155 6.314372 4.752120 4.632414 5.799444 7.590656 3.291009 4.125884 5.282955 2.257500 6.653677 8.071968 7.380043 1.078947 2.177980 8.988790 7.217918 7.844481 6.497924 5.747494 6.716277 5.150196 5.363790 8.266410 7.512815 8.198516 4.366123 3.135573 5.385199 5.327686 2.744659 6.807885 7.412959 8.253610 6.901684 0.000000 5.150535 2.081799 3.871155 6.502974 5.376881 7.462400 9.408935 5.248617 5.212837 4.500354 4.497779 6.317067 6.455465 3.207324 5.198906 6.056425 3.306584 7.346103 8.259984 8.296469 2.243816 1.077778 9.386674 7.420117 8.015694 6.265041 4.325181 5.500578 5.208537 4.537948 7.337124 6.515002 6.729611 5.896725 4.282736 6.466873 5.634148 4.337867 7.796725 8.113796 8.099199 8.157152 2.744337 0.000000 5.772090 8.536414 7.075025 5.413371 5.203152 3.245172 2.160609 5.130369 5.922845 6.612013 6.031987 4.616308 5.569533 7.638117 6.887775 7.137894 8.115526 6.119413 2.193436 3.174607 9.275886 9.460618 1.078368 5.295279 3.992718 4.160830 6.931040 6.136546 6.774645 6.966200 4.672589 5.672346 6.437298 6.850261 7.798382 8.009091 7.587610 7.835677 5.649527 6.824971 2.749253 4.192774 10.010226 10.292947 0.000000 3.586828 6.551593 3.432978 6.730387 5.404414 5.344827 5.716755 4.114675 4.645664 6.470275 3.444793 5.755575 5.682915 6.421955 3.774720 2.842644 6.642606 2.202132 5.393717 5.548198 6.903271 6.836412 5.613626 1.089745 2.092468 3.648554 5.298393 3.962660 7.361482 6.764558 5.417238 6.485245 6.253311 4.513650 4.462188 3.728124 2.527757 6.868487 3.093443 2.543547 5.621020 5.869555 7.359768 7.219223 6.024878 0.000000 4.051293 7.066460 4.509902 6.031589 4.781470 4.053669 4.088471 3.698670 4.265264 6.145299 3.942763 4.919031 4.691368 6.645073 4.890374 4.527164 7.111336 3.510240 3.566688 4.319911 7.795193 7.741237 3.584620 2.114046 1.085030 2.729819 5.257833 3.834418 6.858128 6.385778 4.017180 5.410435 5.381650 5.356994 5.747843 5.503539 4.579475 7.190339 3.741234 4.087269 3.770784 5.028133 8.452134 8.312736 3.767976 2.433812 0.000000 3.454173 7.143251 4.798051 5.142690 4.600163 3.224546 2.744568 3.939489 5.039485 6.018029 3.959118 4.256913 5.576885 6.433469 4.140319 3.966660 6.603604 2.788437 3.190825 2.950851 7.423101 7.691838 2.879811 2.111476 1.085358 3.011086 5.940693 4.909516 6.551120 6.551750 4.992482 6.024864 6.476548 4.246582 5.166519 4.800845 4.457635 6.416285 2.470526 3.491230 3.885559 3.480586 7.960795 8.422290 3.350101 3.070201 1.849727 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2989059 0.2092757 0.1725070 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.21D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28490575544 -1165.28490576 1 1.160431134991e+03 -7.582214770331e+03 2.823847283074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. PT1266.200S Sat Jan 15 10:18:37 2022 GINC-BELVIS28 PAULAPLA 15-Jan-2022 0 Wavefunction pefurazoate CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2849058 RMSD=1.707e-09 Dipole=-1.1959976,-0.4748694,1.1473802 Quadrupole=-11.9939524,11.1522229,0.8417295,-0.9343305,9.1754095,16.4325578 PG=C01 [X(C18H23N3O4)] 0 0.0624383095 -1.1992098153 -0.4080497879 0 -3.6414029464 0.3012463923 0.2195978716 0 -1.3312499906 -1.581009227 1.322090412 0 0.1150372569 1.8583161175 -2.1953227589 0 -0.4317689927 1.515585637 0.0051783101 0 1.8240235924 1.50895491 -0.7226380829 0 3.9702739712 1.0845851037 -1.105600898 0 -0.1904181897 0.5743432006 1.1259608659 0 -0.8556224097 0.9944035311 2.4348805254 0 -1.8407418911 1.8756041163 -0.2818926692 0 -0.5815542489 -0.85282614 0.7031983465 0 0.4348963999 1.6231504488 -1.0363069704 0 -0.3868168364 2.362050964 2.9290557347 0 -2.6952631725 0.7227250924 -0.6915028312 0 -0.162474961 -2.5311278988 -0.9661746107 0 0.4973743057 -3.6453162611 -0.1650580096 0 -2.7294538856 -0.0842216624 -1.7869097239 0 1.9788490788 -3.3959788768 0.1820383688 0 2.5307599504 2.0594031166 0.3434281212 0 2.7495471624 0.9395873616 -1.5621589721 0 -3.7447046715 -1.0677005029 -1.547086343 0 -4.2655133412 -0.7908290829 -0.3232197433 0 3.8405234224 1.7901121985 0.0843510089 0 2.1760594328 -2.535928998 1.4008545693 0 2.8853053019 -1.4095264579 1.4474378816 0 0.8841527742 0.5199381762 1.2943043438 0 -1.9425312034 0.9689776315 2.3320005847 0 -0.600028553 0.2272441201 3.1696525044 0 -1.8241086335 2.6332143123 -1.0618193554 0 -2.2620756085 2.3330996275 0.6117395671 0 0.6975517057 2.3783635458 3.0703972363 0 -0.6472262862 3.1579555203 2.2266706747 0 -0.8555206683 2.5977197856 3.8877455783 0 0.2765702376 -2.454788493 -1.9602048825 0 -1.2388795912 -2.6848954752 -1.058808956 0 0.4136482763 -4.5427860792 -0.7864241191 0 -0.0677632859 -3.8398775531 0.7495993548 0 -2.0888596419 0.0008649085 -2.6502354394 0 2.5013372141 -2.9619188324 -0.6772437272 0 2.4414153881 -4.3705849479 0.3785586407 0 2.0407352573 2.5940328822 1.1386849946 0 2.455458648 0.4343171232 -2.4678677325 0 -4.0438482758 -1.8723773398 -2.200642394 0 -5.0423912664 -1.2375817301 0.2755107843 0 4.6985898342 2.0633855591 0.677581359 0 1.6848077688 -2.8929763951 2.3056937009 0 2.9935161411 -0.8418507523 2.3657654033 0 3.3719308814 -1.0107049746 0.5630511514 Gaussian 16 15-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF4/opt-b #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 pefurazoate 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 713 A 688 A 688 1084 713 92 92 2432.7035595905 48 48 48 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 -0.0654631086 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.045213 0.000000 2.254223 3.177292 0.000000 3.541973 4.729392 5.127660 0.000000 2.790181 3.438364 3.483134 2.293178 0.000000 3.245967 5.676025 4.866677 2.282868 2.370308 0.000000 4.579681 7.765784 6.411336 4.080319 4.560436 2.221068 0.000000 2.358520 3.578459 2.446530 3.573907 1.483355 2.889428 4.748850 0.000000 3.706350 3.626088 2.845571 4.809086 2.520860 4.173151 5.986018 1.527160 0.000000 3.618355 2.443865 3.844544 2.736163 1.482305 3.709339 5.922171 2.529605 3.021230 0.000000 1.330256 3.305817 1.214628 4.029511 2.473670 3.660304 5.267301 1.539002 2.546781 3.162323 0.000000 2.915330 4.465528 4.352924 1.225125 1.359180 1.428672 3.576835 2.483227 3.756315 2.410685 3.192101 0.000000 4.901090 4.709608 4.361424 5.173477 3.044271 4.353212 6.074094 2.546689 1.527890 3.558190 3.915073 4.116465 0.000000 3.373292 1.379467 3.349967 3.383612 2.497478 4.587274 6.688184 3.098296 3.637631 1.492353 2.982502 3.275295 4.596168 0.000000 1.461539 4.640188 2.739510 4.566732 4.170364 4.508631 5.492944 3.744564 4.947424 4.764883 2.403982 4.197595 6.258302 4.132556 0.000000 2.496328 5.731736 3.133184 5.878616 5.246637 5.351393 5.942863 4.466018 5.487921 5.996749 3.117043 5.340386 6.814968 5.435979 1.522696 0.000000 3.307433 2.237478 3.723067 3.468629 3.324202 4.940146 6.834958 3.919850 4.743226 2.625986 3.377109 3.673096 5.806249 1.360973 3.640101 5.071905 0.000000 2.974328 6.727415 3.943424 6.060797 5.474105 4.990069 5.069442 4.621706 5.690781 6.526415 3.646217 5.390716 6.804218 6.290797 2.579075 1.541886 6.083799 0.000000 4.156427 6.418882 5.396805 3.510186 3.030962 1.392468 2.263218 3.197276 4.120192 4.419823 4.277501 2.546886 3.910156 5.492641 5.481017 6.077585 6.066574 5.485603 0.000000 3.623117 6.665312 5.596893 2.861049 3.592923 1.373160 1.311352 4.000348 5.382990 4.856538 4.409175 2.470099 5.659611 5.518245 4.569566 5.295802 5.578364 4.736384 2.221062 0.000000 3.976058 2.237378 3.784234 4.886654 4.478664 6.191091 8.021729 4.740722 5.334335 3.726772 3.887862 4.997063 6.563113 2.244766 3.912985 5.152605 1.433695 6.416371 7.261837 6.797407 0.000000 4.348004 1.369961 3.455623 5.450868 4.486088 6.521580 8.482776 4.535440 4.735138 3.604316 3.824779 5.331945 5.963408 2.211824 4.502994 5.555017 2.236328 6.784847 7.399836 7.330783 1.358583 0.000000 4.842771 7.629825 6.296324 4.368159 4.281836 2.190103 1.389456 4.337227 5.311490 5.693700 5.188725 3.589157 5.127364 6.667666 5.983370 6.386136 7.083738 5.510981 1.362027 2.150492 8.268275 8.516760 0.000000 3.086478 6.579346 3.635835 6.040670 5.016319 4.581947 4.754960 3.917853 4.766923 6.199029 3.305146 5.125363 5.735324 6.223068 3.327400 2.549668 6.343246 1.504690 4.728746 4.602994 6.775064 6.892871 4.818532 0.000000 3.384619 6.858007 4.221902 5.623423 4.651814 3.788546 3.730383 3.674120 4.555048 6.009841 3.589279 4.622837 5.208337 6.345416 4.046292 3.647069 6.613846 2.523666 3.657597 3.820267 7.282929 7.392714 3.606679 1.331909 0.000000 2.555131 4.656552 3.053320 3.815795 2.093994 2.435070 3.950002 1.089037 2.133741 3.427430 2.093367 2.617376 2.771490 4.098386 3.938807 4.430427 4.787175 4.215436 2.446514 3.437322 5.658659 5.554598 3.437653 3.319443 2.784043 0.000000 4.028500 2.791823 2.809985 5.051848 2.827593 4.879480 6.840448 2.163370 1.092063 2.768532 2.797181 4.174398 2.171952 3.125511 5.128089 5.786203 4.323644 6.249192 5.015355 6.097618 4.737426 3.942507 6.258587 5.487640 5.454149 3.044436 0.000000 3.908144 4.237718 2.686624 5.652847 3.420823 4.761170 6.316683 2.113039 1.092589 4.021147 2.692636 4.550793 2.158876 4.420863 4.990505 5.226979 5.403607 5.357629 4.598498 5.840987 5.814937 5.164534 5.628512 4.297725 4.218127 2.409439 1.747611 0.000000 4.321336 3.222214 4.866787 2.376044 2.079949 3.832476 5.997920 3.419690 3.981278 1.087444 4.100208 2.474668 4.250461 2.132138 5.425920 6.753770 2.954634 7.236079 4.611817 4.902758 4.197731 4.269667 5.840598 6.984708 6.694677 4.165565 3.781762 5.019205 0.000000 4.349775 2.486915 4.085497 3.708866 2.094342 4.376755 6.584089 2.765757 2.663468 1.088762 3.603143 3.239405 2.981172 2.116459 5.528006 6.630191 3.437354 7.140898 4.808136 5.637737 4.292337 3.827119 6.149365 6.635298 6.418814 3.694889 2.218611 3.706743 1.755757 0.000000 5.030109 5.591780 4.780088 5.323305 3.378656 4.051164 5.461093 2.797108 2.175219 4.234802 4.204798 4.183821 1.093663 5.329561 6.413787 6.840538 6.434448 6.582353 3.301325 5.267005 7.275311 6.796502 4.375018 5.396631 4.665659 2.577416 3.082472 2.514136 4.847570 3.847914 0.000000 5.141037 4.599372 4.872775 4.671631 2.771070 4.186251 6.060050 2.845222 2.183515 3.059705 4.290880 3.764789 1.092988 4.317469 6.541782 7.301711 5.563831 7.350568 3.853961 5.551077 6.456917 5.931850 5.157560 6.408840 5.826480 3.189603 2.545689 3.079044 3.531936 2.428194 1.768634 0.000000 5.806305 5.146867 4.926528 6.204226 4.052766 5.442518 7.107136 3.487674 2.163664 4.344881 4.703474 5.182784 1.092845 5.279183 7.095487 7.565120 6.550279 7.595416 4.931416 6.741467 7.163804 6.390817 6.096792 6.459834 6.000575 3.750944 2.500947 2.489998 5.043572 3.575002 1.768674 1.765339 0.000000 2.007863 5.262868 3.757930 4.322528 4.486463 4.431416 5.186614 4.349498 5.700488 5.104120 3.224341 4.184285 6.895426 4.531886 1.089351 2.165332 3.832206 2.893579 5.546713 4.218512 4.273796 5.106761 5.907720 3.861523 4.417024 4.450841 5.921960 5.854670 5.577430 5.998624 6.988815 7.063018 7.810761 0.000000 2.079466 4.040233 2.625982 4.874990 4.407668 5.204111 6.430121 4.061419 5.088221 4.665190 2.625495 4.621828 6.488509 3.723956 1.091271 2.176184 3.084712 3.521238 6.219712 5.412743 3.022068 3.645421 6.865336 4.211169 4.991667 4.507257 5.034233 5.173836 5.350214 5.386830 6.814448 6.729290 7.247164 1.778216 0.000000 3.383196 6.396888 4.032695 6.561118 6.168082 6.214241 6.664741 5.496101 6.530568 6.821478 4.101854 6.171034 7.881771 6.115550 2.100237 1.094787 5.546067 2.168626 7.024787 6.009543 5.472360 6.015504 7.253091 3.452210 4.573461 5.493813 6.756900 6.279432 7.521860 7.509472 7.928303 8.337003 8.628179 2.399226 2.501360 0.000000 2.886214 5.495517 2.650779 6.416806 5.419193 5.861429 6.633087 4.431934 5.179881 6.072410 3.031272 5.769472 6.581470 5.458743 2.160018 1.092627 5.255799 2.169745 6.459010 6.010387 5.145836 5.297994 6.885786 2.675660 3.887698 4.495647 5.398503 4.762504 6.947439 6.552836 6.681192 7.175457 7.204942 3.062691 2.444553 1.756475 0.000000 3.331015 3.276669 4.342312 2.917916 3.477291 4.615260 6.346136 4.265280 5.326011 3.030719 3.774424 3.406746 6.292904 2.173808 3.599723 5.114621 1.078393 6.008875 5.877115 5.047305 2.258449 3.283231 6.770299 6.405949 6.597154 4.966652 5.077532 6.011569 3.085842 4.013702 6.792807 5.985795 7.142127 3.478740 3.235493 5.511906 5.513167 0.000000 3.021231 7.013261 4.537948 5.588708 5.396004 4.522115 4.326137 4.796065 6.050370 6.512418 3.982225 5.042020 7.049219 6.370358 2.713845 2.178356 6.072370 1.095339 5.124091 4.008296 6.584659 7.115422 4.995523 2.146105 2.659253 4.315740 6.652478 5.881143 7.082577 7.238011 6.768831 7.469875 7.938338 2.617777 3.769822 2.620974 3.067078 5.808674 0.000000 4.041770 7.671503 4.785916 7.129945 6.560610 6.013551 5.856536 5.651325 6.624350 7.601838 4.649555 6.477100 7.735135 7.312476 3.460080 2.144954 7.056915 1.096560 6.430705 5.662090 7.272224 7.634791 6.324417 2.116947 3.179215 5.213528 7.179544 6.179047 8.326019 8.192471 7.472306 8.344708 8.470033 3.718420 4.295596 2.344926 2.591389 6.986169 1.761434 0.000000 4.549147 6.195828 5.369814 3.919847 2.925947 2.165383 3.322404 3.009544 3.553565 4.195241 4.352802 2.872616 3.025269 5.411198 5.962537 6.558291 6.203778 6.066238 1.076284 3.245637 7.354793 7.305014 2.235430 5.138439 4.103305 2.379867 4.464439 4.086582 4.447558 4.342803 2.362661 2.954126 3.993200 6.181100 6.591808 7.568860 6.781767 6.175273 5.863305 7.017424 0.000000 3.554969 6.664225 5.724027 2.753112 3.952364 2.144617 2.138524 4.464961 5.942550 5.031216 4.575570 2.746882 6.396989 5.456060 4.231137 5.077444 5.255084 4.681915 3.248070 1.078005 6.445613 7.160444 3.204747 4.885431 4.349040 4.078023 6.531991 6.415646 5.012666 5.945123 6.127147 6.251684 7.485768 3.654067 5.036176 5.636293 5.915022 4.568585 3.839643 5.584749 4.224167 0.000000 4.530798 3.277829 4.455640 5.586988 5.421352 6.931798 8.612137 5.648155 6.314372 4.752120 4.632414 5.799444 7.590656 3.291009 4.125884 5.282955 2.257500 6.653677 8.071968 7.380043 1.078947 2.177980 8.988790 7.217918 7.844481 6.497924 5.747494 6.716277 5.150196 5.363790 8.266410 7.512815 8.198516 4.366123 3.135573 5.385199 5.327686 2.744659 6.807885 7.412959 8.253610 6.901684 0.000000 5.150535 2.081799 3.871155 6.502974 5.376881 7.462400 9.408935 5.248617 5.212837 4.500354 4.497779 6.317067 6.455465 3.207324 5.198906 6.056425 3.306584 7.346103 8.259984 8.296469 2.243816 1.077778 9.386674 7.420117 8.015694 6.265041 4.325181 5.500578 5.208537 4.537948 7.337124 6.515002 6.729611 5.896725 4.282736 6.466873 5.634148 4.337867 7.796725 8.113796 8.099199 8.157152 2.744337 0.000000 5.772090 8.536414 7.075025 5.413371 5.203152 3.245172 2.160609 5.130369 5.922845 6.612013 6.031987 4.616308 5.569533 7.638117 6.887775 7.137894 8.115526 6.119413 2.193436 3.174607 9.275886 9.460618 1.078368 5.295279 3.992718 4.160830 6.931040 6.136546 6.774645 6.966200 4.672589 5.672346 6.437298 6.850261 7.798382 8.009091 7.587610 7.835677 5.649527 6.824971 2.749253 4.192774 10.010226 10.292947 0.000000 3.586828 6.551593 3.432978 6.730387 5.404414 5.344827 5.716755 4.114675 4.645664 6.470275 3.444793 5.755575 5.682915 6.421955 3.774720 2.842644 6.642606 2.202132 5.393717 5.548198 6.903271 6.836412 5.613626 1.089745 2.092468 3.648554 5.298393 3.962660 7.361482 6.764558 5.417238 6.485245 6.253311 4.513650 4.462188 3.728124 2.527757 6.868487 3.093443 2.543547 5.621020 5.869555 7.359768 7.219223 6.024878 0.000000 4.051293 7.066460 4.509902 6.031589 4.781470 4.053669 4.088471 3.698670 4.265264 6.145299 3.942763 4.919031 4.691368 6.645073 4.890374 4.527164 7.111336 3.510240 3.566688 4.319911 7.795193 7.741237 3.584620 2.114046 1.085030 2.729819 5.257833 3.834418 6.858128 6.385778 4.017180 5.410435 5.381650 5.356994 5.747843 5.503539 4.579475 7.190339 3.741234 4.087269 3.770784 5.028133 8.452134 8.312736 3.767976 2.433812 0.000000 3.454173 7.143251 4.798051 5.142690 4.600163 3.224546 2.744568 3.939489 5.039485 6.018029 3.959118 4.256913 5.576885 6.433469 4.140319 3.966660 6.603604 2.788437 3.190825 2.950851 7.423101 7.691838 2.879811 2.111476 1.085358 3.011086 5.940693 4.909516 6.551120 6.551750 4.992482 6.024864 6.476548 4.246582 5.166519 4.800845 4.457635 6.416285 2.470526 3.491230 3.885559 3.480586 7.960795 8.422290 3.350101 3.070201 1.849727 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2989059 0.2092757 0.1725070 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.21D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28490575544 -1165.28490576 1 1.160431134991e+03 -7.582214770331e+03 2.823847283074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5770 270.89 0.0432 0.000 92 93 0.70056 -1165.11670480 2 Singlet-A 4.8893 253.58 0.0326 0.000 91 93 0.69340 3 Singlet-A 5.1494 240.78 0.0259 0.000 89 93 -0.23396 90 93 0.63882 4 Singlet-A 5.2061 238.15 0.0518 0.000 89 93 0.49086 89 94 0.16704 89 95 -0.10696 90 93 0.28581 92 94 0.31201 5 Singlet-A 5.3127 233.37 0.0447 0.000 89 93 -0.30049 89 94 -0.10214 92 94 0.57230 92 95 -0.21203 6 Singlet-A 5.6143 220.84 0.0076 0.000 83 93 -0.18394 85 93 -0.21285 87 93 0.48872 89 93 -0.12912 89 94 0.16683 91 94 0.28018 7 Singlet-A 5.7228 216.65 0.0243 0.000 85 93 0.11993 87 93 -0.19184 90 94 0.11537 91 94 0.60937 92 95 0.14237 8 Singlet-A 5.7568 215.37 0.2707 0.000 87 93 0.23024 88 93 -0.10188 89 93 0.11648 89 94 -0.17802 89 95 0.12861 91 94 -0.11122 92 94 0.19316 92 95 0.51073 9 Singlet-A 5.8302 212.66 0.0021 0.000 86 93 0.17076 87 93 0.13296 89 93 0.12459 89 94 -0.19296 90 94 0.56116 90 95 -0.15172 92 95 -0.17116 10 Singlet-A 5.8647 211.41 0.0032 0.000 86 93 -0.19575 89 93 -0.11842 89 94 0.23079 90 94 0.29446 92 96 -0.28501 92 97 0.32959 92 98 -0.14974 92 99 0.11761 92 100 0.12161 PT61161.300S Sat Jan 15 11:22:30 2022 GINC-BELVIS28 PAULAPLA 15-Jan-2022 0 Electronic spectrum pefurazoate CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2849058 RMSD=2.167e-09 PG=C01 [X(C18H23N3O4)] 0 0.0624383095 -1.1992098153 -0.4080497879 0 -3.6414029464 0.3012463923 0.2195978716 0 -1.3312499906 -1.581009227 1.322090412 0 0.1150372569 1.8583161175 -2.1953227589 0 -0.4317689927 1.515585637 0.0051783101 0 1.8240235924 1.50895491 -0.7226380829 0 3.9702739712 1.0845851037 -1.105600898 0 -0.1904181897 0.5743432006 1.1259608659 0 -0.8556224097 0.9944035311 2.4348805254 0 -1.8407418911 1.8756041163 -0.2818926692 0 -0.5815542489 -0.85282614 0.7031983465 0 0.4348963999 1.6231504488 -1.0363069704 0 -0.3868168364 2.362050964 2.9290557347 0 -2.6952631725 0.7227250924 -0.6915028312 0 -0.162474961 -2.5311278988 -0.9661746107 0 0.4973743057 -3.6453162611 -0.1650580096 0 -2.7294538856 -0.0842216624 -1.7869097239 0 1.9788490788 -3.3959788768 0.1820383688 0 2.5307599504 2.0594031166 0.3434281212 0 2.7495471624 0.9395873616 -1.5621589721 0 -3.7447046715 -1.0677005029 -1.547086343 0 -4.2655133412 -0.7908290829 -0.3232197433 0 3.8405234224 1.7901121985 0.0843510089 0 2.1760594328 -2.535928998 1.4008545693 0 2.8853053019 -1.4095264579 1.4474378816 0 0.8841527742 0.5199381762 1.2943043438 0 -1.9425312034 0.9689776315 2.3320005847 0 -0.600028553 0.2272441201 3.1696525044 0 -1.8241086335 2.6332143123 -1.0618193554 0 -2.2620756085 2.3330996275 0.6117395671 0 0.6975517057 2.3783635458 3.0703972363 0 -0.6472262862 3.1579555203 2.2266706747 0 -0.8555206683 2.5977197856 3.8877455783 0 0.2765702376 -2.454788493 -1.9602048825 0 -1.2388795912 -2.6848954752 -1.058808956 0 0.4136482763 -4.5427860792 -0.7864241191 0 -0.0677632859 -3.8398775531 0.7495993548 0 -2.0888596419 0.0008649085 -2.6502354394 0 2.5013372141 -2.9619188324 -0.6772437272 0 2.4414153881 -4.3705849479 0.3785586407 0 2.0407352573 2.5940328822 1.1386849946 0 2.455458648 0.4343171232 -2.4678677325 0 -4.0438482758 -1.8723773398 -2.200642394 0 -5.0423912664 -1.2375817301 0.2755107843 0 4.6985898342 2.0633855591 0.677581359 0 1.6848077688 -2.8929763951 2.3056937009 0 2.9935161411 -0.8418507523 2.3657654033 0 3.3719308814 -1.0107049746 0.5630511514 Gaussian 16 15-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF4/opt-b #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 pefurazoate 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1332 A 1182 A 1182 1703 1332 92 92 2432.7035595905 48 48 48 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 -0.0654631086 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.045213 0.000000 2.254223 3.177292 0.000000 3.541973 4.729392 5.127660 0.000000 2.790181 3.438364 3.483134 2.293178 0.000000 3.245967 5.676025 4.866677 2.282868 2.370308 0.000000 4.579681 7.765784 6.411336 4.080319 4.560436 2.221068 0.000000 2.358520 3.578459 2.446530 3.573907 1.483355 2.889428 4.748850 0.000000 3.706350 3.626088 2.845571 4.809086 2.520860 4.173151 5.986018 1.527160 0.000000 3.618355 2.443865 3.844544 2.736163 1.482305 3.709339 5.922171 2.529605 3.021230 0.000000 1.330256 3.305817 1.214628 4.029511 2.473670 3.660304 5.267301 1.539002 2.546781 3.162323 0.000000 2.915330 4.465528 4.352924 1.225125 1.359180 1.428672 3.576835 2.483227 3.756315 2.410685 3.192101 0.000000 4.901090 4.709608 4.361424 5.173477 3.044271 4.353212 6.074094 2.546689 1.527890 3.558190 3.915073 4.116465 0.000000 3.373292 1.379467 3.349967 3.383612 2.497478 4.587274 6.688184 3.098296 3.637631 1.492353 2.982502 3.275295 4.596168 0.000000 1.461539 4.640188 2.739510 4.566732 4.170364 4.508631 5.492944 3.744564 4.947424 4.764883 2.403982 4.197595 6.258302 4.132556 0.000000 2.496328 5.731736 3.133184 5.878616 5.246637 5.351393 5.942863 4.466018 5.487921 5.996749 3.117043 5.340386 6.814968 5.435979 1.522696 0.000000 3.307433 2.237478 3.723067 3.468629 3.324202 4.940146 6.834958 3.919850 4.743226 2.625986 3.377109 3.673096 5.806249 1.360973 3.640101 5.071905 0.000000 2.974328 6.727415 3.943424 6.060797 5.474105 4.990069 5.069442 4.621706 5.690781 6.526415 3.646217 5.390716 6.804218 6.290797 2.579075 1.541886 6.083799 0.000000 4.156427 6.418882 5.396805 3.510186 3.030962 1.392468 2.263218 3.197276 4.120192 4.419823 4.277501 2.546886 3.910156 5.492641 5.481017 6.077585 6.066574 5.485603 0.000000 3.623117 6.665312 5.596893 2.861049 3.592923 1.373160 1.311352 4.000348 5.382990 4.856538 4.409175 2.470099 5.659611 5.518245 4.569566 5.295802 5.578364 4.736384 2.221062 0.000000 3.976058 2.237378 3.784234 4.886654 4.478664 6.191091 8.021729 4.740722 5.334335 3.726772 3.887862 4.997063 6.563113 2.244766 3.912985 5.152605 1.433695 6.416371 7.261837 6.797407 0.000000 4.348004 1.369961 3.455623 5.450868 4.486088 6.521580 8.482776 4.535440 4.735138 3.604316 3.824779 5.331945 5.963408 2.211824 4.502994 5.555017 2.236328 6.784847 7.399836 7.330783 1.358583 0.000000 4.842771 7.629825 6.296324 4.368159 4.281836 2.190103 1.389456 4.337227 5.311490 5.693700 5.188725 3.589157 5.127364 6.667666 5.983370 6.386136 7.083738 5.510981 1.362027 2.150492 8.268275 8.516760 0.000000 3.086478 6.579346 3.635835 6.040670 5.016319 4.581947 4.754960 3.917853 4.766923 6.199029 3.305146 5.125363 5.735324 6.223068 3.327400 2.549668 6.343246 1.504690 4.728746 4.602994 6.775064 6.892871 4.818532 0.000000 3.384619 6.858007 4.221902 5.623423 4.651814 3.788546 3.730383 3.674120 4.555048 6.009841 3.589279 4.622837 5.208337 6.345416 4.046292 3.647069 6.613846 2.523666 3.657597 3.820267 7.282929 7.392714 3.606679 1.331909 0.000000 2.555131 4.656552 3.053320 3.815795 2.093994 2.435070 3.950002 1.089037 2.133741 3.427430 2.093367 2.617376 2.771490 4.098386 3.938807 4.430427 4.787175 4.215436 2.446514 3.437322 5.658659 5.554598 3.437653 3.319443 2.784043 0.000000 4.028500 2.791823 2.809985 5.051848 2.827593 4.879480 6.840448 2.163370 1.092063 2.768532 2.797181 4.174398 2.171952 3.125511 5.128089 5.786203 4.323644 6.249192 5.015355 6.097618 4.737426 3.942507 6.258587 5.487640 5.454149 3.044436 0.000000 3.908144 4.237718 2.686624 5.652847 3.420823 4.761170 6.316683 2.113039 1.092589 4.021147 2.692636 4.550793 2.158876 4.420863 4.990505 5.226979 5.403607 5.357629 4.598498 5.840987 5.814937 5.164534 5.628512 4.297725 4.218127 2.409439 1.747611 0.000000 4.321336 3.222214 4.866787 2.376044 2.079949 3.832476 5.997920 3.419690 3.981278 1.087444 4.100208 2.474668 4.250461 2.132138 5.425920 6.753770 2.954634 7.236079 4.611817 4.902758 4.197731 4.269667 5.840598 6.984708 6.694677 4.165565 3.781762 5.019205 0.000000 4.349775 2.486915 4.085497 3.708866 2.094342 4.376755 6.584089 2.765757 2.663468 1.088762 3.603143 3.239405 2.981172 2.116459 5.528006 6.630191 3.437354 7.140898 4.808136 5.637737 4.292337 3.827119 6.149365 6.635298 6.418814 3.694889 2.218611 3.706743 1.755757 0.000000 5.030109 5.591780 4.780088 5.323305 3.378656 4.051164 5.461093 2.797108 2.175219 4.234802 4.204798 4.183821 1.093663 5.329561 6.413787 6.840538 6.434448 6.582353 3.301325 5.267005 7.275311 6.796502 4.375018 5.396631 4.665659 2.577416 3.082472 2.514136 4.847570 3.847914 0.000000 5.141037 4.599372 4.872775 4.671631 2.771070 4.186251 6.060050 2.845222 2.183515 3.059705 4.290880 3.764789 1.092988 4.317469 6.541782 7.301711 5.563831 7.350568 3.853961 5.551077 6.456917 5.931850 5.157560 6.408840 5.826480 3.189603 2.545689 3.079044 3.531936 2.428194 1.768634 0.000000 5.806305 5.146867 4.926528 6.204226 4.052766 5.442518 7.107136 3.487674 2.163664 4.344881 4.703474 5.182784 1.092845 5.279183 7.095487 7.565120 6.550279 7.595416 4.931416 6.741467 7.163804 6.390817 6.096792 6.459834 6.000575 3.750944 2.500947 2.489998 5.043572 3.575002 1.768674 1.765339 0.000000 2.007863 5.262868 3.757930 4.322528 4.486463 4.431416 5.186614 4.349498 5.700488 5.104120 3.224341 4.184285 6.895426 4.531886 1.089351 2.165332 3.832206 2.893579 5.546713 4.218512 4.273796 5.106761 5.907720 3.861523 4.417024 4.450841 5.921960 5.854670 5.577430 5.998624 6.988815 7.063018 7.810761 0.000000 2.079466 4.040233 2.625982 4.874990 4.407668 5.204111 6.430121 4.061419 5.088221 4.665190 2.625495 4.621828 6.488509 3.723956 1.091271 2.176184 3.084712 3.521238 6.219712 5.412743 3.022068 3.645421 6.865336 4.211169 4.991667 4.507257 5.034233 5.173836 5.350214 5.386830 6.814448 6.729290 7.247164 1.778216 0.000000 3.383196 6.396888 4.032695 6.561118 6.168082 6.214241 6.664741 5.496101 6.530568 6.821478 4.101854 6.171034 7.881771 6.115550 2.100237 1.094787 5.546067 2.168626 7.024787 6.009543 5.472360 6.015504 7.253091 3.452210 4.573461 5.493813 6.756900 6.279432 7.521860 7.509472 7.928303 8.337003 8.628179 2.399226 2.501360 0.000000 2.886214 5.495517 2.650779 6.416806 5.419193 5.861429 6.633087 4.431934 5.179881 6.072410 3.031272 5.769472 6.581470 5.458743 2.160018 1.092627 5.255799 2.169745 6.459010 6.010387 5.145836 5.297994 6.885786 2.675660 3.887698 4.495647 5.398503 4.762504 6.947439 6.552836 6.681192 7.175457 7.204942 3.062691 2.444553 1.756475 0.000000 3.331015 3.276669 4.342312 2.917916 3.477291 4.615260 6.346136 4.265280 5.326011 3.030719 3.774424 3.406746 6.292904 2.173808 3.599723 5.114621 1.078393 6.008875 5.877115 5.047305 2.258449 3.283231 6.770299 6.405949 6.597154 4.966652 5.077532 6.011569 3.085842 4.013702 6.792807 5.985795 7.142127 3.478740 3.235493 5.511906 5.513167 0.000000 3.021231 7.013261 4.537948 5.588708 5.396004 4.522115 4.326137 4.796065 6.050370 6.512418 3.982225 5.042020 7.049219 6.370358 2.713845 2.178356 6.072370 1.095339 5.124091 4.008296 6.584659 7.115422 4.995523 2.146105 2.659253 4.315740 6.652478 5.881143 7.082577 7.238011 6.768831 7.469875 7.938338 2.617777 3.769822 2.620974 3.067078 5.808674 0.000000 4.041770 7.671503 4.785916 7.129945 6.560610 6.013551 5.856536 5.651325 6.624350 7.601838 4.649555 6.477100 7.735135 7.312476 3.460080 2.144954 7.056915 1.096560 6.430705 5.662090 7.272224 7.634791 6.324417 2.116947 3.179215 5.213528 7.179544 6.179047 8.326019 8.192471 7.472306 8.344708 8.470033 3.718420 4.295596 2.344926 2.591389 6.986169 1.761434 0.000000 4.549147 6.195828 5.369814 3.919847 2.925947 2.165383 3.322404 3.009544 3.553565 4.195241 4.352802 2.872616 3.025269 5.411198 5.962537 6.558291 6.203778 6.066238 1.076284 3.245637 7.354793 7.305014 2.235430 5.138439 4.103305 2.379867 4.464439 4.086582 4.447558 4.342803 2.362661 2.954126 3.993200 6.181100 6.591808 7.568860 6.781767 6.175273 5.863305 7.017424 0.000000 3.554969 6.664225 5.724027 2.753112 3.952364 2.144617 2.138524 4.464961 5.942550 5.031216 4.575570 2.746882 6.396989 5.456060 4.231137 5.077444 5.255084 4.681915 3.248070 1.078005 6.445613 7.160444 3.204747 4.885431 4.349040 4.078023 6.531991 6.415646 5.012666 5.945123 6.127147 6.251684 7.485768 3.654067 5.036176 5.636293 5.915022 4.568585 3.839643 5.584749 4.224167 0.000000 4.530798 3.277829 4.455640 5.586988 5.421352 6.931798 8.612137 5.648155 6.314372 4.752120 4.632414 5.799444 7.590656 3.291009 4.125884 5.282955 2.257500 6.653677 8.071968 7.380043 1.078947 2.177980 8.988790 7.217918 7.844481 6.497924 5.747494 6.716277 5.150196 5.363790 8.266410 7.512815 8.198516 4.366123 3.135573 5.385199 5.327686 2.744659 6.807885 7.412959 8.253610 6.901684 0.000000 5.150535 2.081799 3.871155 6.502974 5.376881 7.462400 9.408935 5.248617 5.212837 4.500354 4.497779 6.317067 6.455465 3.207324 5.198906 6.056425 3.306584 7.346103 8.259984 8.296469 2.243816 1.077778 9.386674 7.420117 8.015694 6.265041 4.325181 5.500578 5.208537 4.537948 7.337124 6.515002 6.729611 5.896725 4.282736 6.466873 5.634148 4.337867 7.796725 8.113796 8.099199 8.157152 2.744337 0.000000 5.772090 8.536414 7.075025 5.413371 5.203152 3.245172 2.160609 5.130369 5.922845 6.612013 6.031987 4.616308 5.569533 7.638117 6.887775 7.137894 8.115526 6.119413 2.193436 3.174607 9.275886 9.460618 1.078368 5.295279 3.992718 4.160830 6.931040 6.136546 6.774645 6.966200 4.672589 5.672346 6.437298 6.850261 7.798382 8.009091 7.587610 7.835677 5.649527 6.824971 2.749253 4.192774 10.010226 10.292947 0.000000 3.586828 6.551593 3.432978 6.730387 5.404414 5.344827 5.716755 4.114675 4.645664 6.470275 3.444793 5.755575 5.682915 6.421955 3.774720 2.842644 6.642606 2.202132 5.393717 5.548198 6.903271 6.836412 5.613626 1.089745 2.092468 3.648554 5.298393 3.962660 7.361482 6.764558 5.417238 6.485245 6.253311 4.513650 4.462188 3.728124 2.527757 6.868487 3.093443 2.543547 5.621020 5.869555 7.359768 7.219223 6.024878 0.000000 4.051293 7.066460 4.509902 6.031589 4.781470 4.053669 4.088471 3.698670 4.265264 6.145299 3.942763 4.919031 4.691368 6.645073 4.890374 4.527164 7.111336 3.510240 3.566688 4.319911 7.795193 7.741237 3.584620 2.114046 1.085030 2.729819 5.257833 3.834418 6.858128 6.385778 4.017180 5.410435 5.381650 5.356994 5.747843 5.503539 4.579475 7.190339 3.741234 4.087269 3.770784 5.028133 8.452134 8.312736 3.767976 2.433812 0.000000 3.454173 7.143251 4.798051 5.142690 4.600163 3.224546 2.744568 3.939489 5.039485 6.018029 3.959118 4.256913 5.576885 6.433469 4.140319 3.966660 6.603604 2.788437 3.190825 2.950851 7.423101 7.691838 2.879811 2.111476 1.085358 3.011086 5.940693 4.909516 6.551120 6.551750 4.992482 6.024864 6.476548 4.246582 5.166519 4.800845 4.457635 6.416285 2.470526 3.491230 3.885559 3.480586 7.960795 8.422290 3.350101 3.070201 1.849727 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2989059 0.2092757 0.1725070 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= 1182 RedAO= T EigKep= 1.51D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.14D-07 NBFU= 1181 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= 1325 1325 1325 1325 1325 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29119560929 -1165.36348461806 -0.072289008769 -1165.36351030106 -0.000025683000 -1165.36379920404 -0.000288902980 -1165.36383736068 -0.000038156646 -1165.36384262626 -0.000005265580 -1165.36384294194 -0.000000315679 -1165.36384297755 -0.000000035602 -1165.36384297917 -0.000000001629 -1165.36384297916 0.000000000010 -1165.36384297934 -0.000000000175 -1165.36384298 11 1.160090825159e+03 -7.582306432196e+03 2.824200317547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771291568 LenY= 3769516012 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. PT56652.900S Sat Jan 15 12:22:16 2022 GINC-BELVIS28 PAULAPLA 15-Jan-2022 0 Single Point pefurazoate CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.363843 RMSD=3.933e-09 Dipole=-1.1684951,-0.443562,1.1351942 Quadrupole=-11.7341976,10.9867107,0.747487,-1.1606946,8.8927392,16.202599 PG=C01 [X(C18H23N3O4)] 0 0.0624383095 -1.1992098153 -0.4080497879 0 -3.6414029464 0.3012463923 0.2195978716 0 -1.3312499906 -1.581009227 1.322090412 0 0.1150372569 1.8583161175 -2.1953227589 0 -0.4317689927 1.515585637 0.0051783101 0 1.8240235924 1.50895491 -0.7226380829 0 3.9702739712 1.0845851037 -1.105600898 0 -0.1904181897 0.5743432006 1.1259608659 0 -0.8556224097 0.9944035311 2.4348805254 0 -1.8407418911 1.8756041163 -0.2818926692 0 -0.5815542489 -0.85282614 0.7031983465 0 0.4348963999 1.6231504488 -1.0363069704 0 -0.3868168364 2.362050964 2.9290557347 0 -2.6952631725 0.7227250924 -0.6915028312 0 -0.162474961 -2.5311278988 -0.9661746107 0 0.4973743057 -3.6453162611 -0.1650580096 0 -2.7294538856 -0.0842216624 -1.7869097239 0 1.9788490788 -3.3959788768 0.1820383688 0 2.5307599504 2.0594031166 0.3434281212 0 2.7495471624 0.9395873616 -1.5621589721 0 -3.7447046715 -1.0677005029 -1.547086343 0 -4.2655133412 -0.7908290829 -0.3232197433 0 3.8405234224 1.7901121985 0.0843510089 0 2.1760594328 -2.535928998 1.4008545693 0 2.8853053019 -1.4095264579 1.4474378816 0 0.8841527742 0.5199381762 1.2943043438 0 -1.9425312034 0.9689776315 2.3320005847 0 -0.600028553 0.2272441201 3.1696525044 0 -1.8241086335 2.6332143123 -1.0618193554 0 -2.2620756085 2.3330996275 0.6117395671 0 0.6975517057 2.3783635458 3.0703972363 0 -0.6472262862 3.1579555203 2.2266706747 0 -0.8555206683 2.5977197856 3.8877455783 0 0.2765702376 -2.454788493 -1.9602048825 0 -1.2388795912 -2.6848954752 -1.058808956 0 0.4136482763 -4.5427860792 -0.7864241191 0 -0.0677632859 -3.8398775531 0.7495993548 0 -2.0888596419 0.0008649085 -2.6502354394 0 2.5013372141 -2.9619188324 -0.6772437272 0 2.4414153881 -4.3705849479 0.3785586407 0 2.0407352573 2.5940328822 1.1386849946 0 2.455458648 0.4343171232 -2.4678677325 0 -4.0438482758 -1.8723773398 -2.200642394 0 -5.0423912664 -1.2375817301 0.2755107843 0 4.6985898342 2.0633855591 0.677581359 0 1.6848077688 -2.8929763951 2.3056937009 0 2.9935161411 -0.8418507523 2.3657654033 0 3.3719308814 -1.0107049746 0.5630511514