Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization pefurazoate CONF275 octanol EM64L-G16RevC.01 12-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=n-Octanol) 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-3048791/Gau-4871.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048791/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF275/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF275 octanol 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 1.317 1.4372 1.3496 1.3494 1.2032 1.2098 1.4599 1.4616 1.3516 1.42 1.3757 1.3646 1.2978 1.3714 1.5268 1.528 1.0912 1.5202 1.0917 1.0914 1.4848 1.0893 1.0899 1.0911 1.0899 1.0925 1.3545 1.5115 1.0917 1.0925 1.5312 1.0942 1.0929 1.4287 1.0783 1.4949 1.0954 1.0927 1.3583 1.0768 1.0776 1.3523 1.078 1.0784 1.0785 1.328 1.0873 1.083 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 119.4452 107.5988 116.5816 124.6802 117.5311 124.8298 127.0801 106.8968 105.8563 112.655 110.7495 108.4071 112.2035 106.7644 105.6627 112.2483 111.6003 107.193 110.1912 109.4164 105.9307 111.9765 109.0302 109.9895 110.9367 108.6555 106.0826 124.7632 111.022 124.1583 125.2035 118.9385 115.8529 112.4522 110.3055 111.7492 106.9345 107.9411 107.198 117.3725 109.9745 132.6481 107.1411 108.9821 110.0453 111.3695 111.0445 108.2412 112.9672 109.4796 107.5334 110.6712 109.6666 106.2566 106.2176 126.2789 127.5033 112.4537 108.3587 110.7595 109.4995 109.3531 106.214 105.2581 122.4842 132.2357 111.4793 122.0954 126.3918 105.9245 127.4911 126.5823 110.2802 116.7492 132.9695 110.4754 121.8223 127.7022 124.6531 116.2324 119.1109 121.3993 122.0342 116.5664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.5943 176.7618 -165.7111 73.6691 -44.8772 -179.6199 -0.3284 0.6416 -179.6947 -65.4002 61.1855 176.6751 101.6941 -131.7202 -16.2306 -86.4675 150.3844 34.4531 105.4862 -17.6619 -133.5931 -156.2705 24.5685 10.7122 -168.4488 42.9149 -137.8684 -122.9367 56.28 -170.0711 11.4421 -1.8307 179.6825 169.2842 -8.7375 1.3888 -176.633 -0.3286 177.5894 -0.888 179.042 -55.7035 68.5635 -175.8722 178.4925 -57.2405 58.3238 63.1838 -172.5491 -56.9848 57.9281 -124.6967 -175.2361 2.1391 -59.2601 118.1151 68.1333 -172.5946 -53.448 -56.9119 62.3602 -178.4932 -172.9971 -53.725 65.4216 -58.5634 122.342 63.5008 -115.5938 179.7468 0.6521 -0.0865 179.7225 179.0581 -1.133 68.1501 -55.6696 -170.7036 -172.7586 63.4218 -51.6122 -52.0485 -175.8681 69.0979 -173.5945 65.2279 -50.9026 -50.433 -171.6107 72.2588 66.4762 -54.7015 -170.832 0.464 179.9618 -179.3419 0.1559 118.8545 -60.4458 -120.6228 60.0769 -4.6254 176.0743 1.7036 -178.2212 179.9795 0.0546 -0.6822 179.7282 179.814 0.2244 -179.5182 0.4021 -0.2366 179.6837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2383.9917820293 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= 1.22D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 23 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00366 0.00374 0.00425 0.00508 0.00670 0.00805 0.00888 0.01065 0.01259 0.01444 0.01656 0.01748 0.01778 0.02070 0.02169 0.02279 0.02316 0.02430 0.02495 0.02510 0.02632 0.02692 0.02961 0.03041 0.03072 0.03156 0.03580 0.03694 0.04043 0.04118 0.04738 0.04887 0.04974 0.05027 0.05080 0.05263 0.05480 0.05517 0.05663 0.05694 0.06029 0.06313 0.06464 0.07314 0.08213 0.08541 0.08691 0.09453 0.10132 0.11402 0.12243 0.12464 0.12889 0.13512 0.13730 0.15606 0.15752 0.15976 0.15990 0.15995 0.16001 0.16002 0.16005 0.16008 0.16028 0.16071 0.16090 0.19553 0.20641 0.21309 0.21879 0.21961 0.22189 0.22389 0.22893 0.23053 0.23415 0.24055 0.24705 0.24930 0.25031 0.25296 0.26200 0.27418 0.28471 0.29372 0.29673 0.30380 0.31306 0.32368 0.33439 0.33844 0.34204 0.34357 0.34436 0.34505 0.34541 0.34548 0.34610 0.34676 0.34707 0.34727 0.34810 0.34871 0.35014 0.35147 0.35159 0.35394 0.35607 0.35894 0.36189 0.36194 0.36239 0.36319 0.36366 0.36413 0.37059 0.37610 0.39618 0.41539 0.44119 0.46693 0.47154 0.48932 0.50937 0.51446 0.53181 0.54335 0.55157 0.56377 0.60018 0.62417 0.62750 0.67325 0.81495 1.00694 1.03404 -2.01368711e-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 2.51348 2.76206 2.59140 2.58715 2.29153 2.30989 2.79134 2.79639 2.56425 2.71006 2.62194 2.60272 2.47616 2.62038 2.89991 2.90205 2.05718 2.88813 2.06471 2.06617 2.81421 2.05788 2.05756 2.06674 2.06563 2.06891 2.56954 2.86135 2.06140 2.06503 2.90693 2.06887 2.07029 2.71505 2.03901 2.83703 2.07517 2.06594 2.57786 2.03523 2.03637 2.56508 2.03936 2.03710 2.03909 2.51847 2.06012 2.05187 2.05457 2.05271 1.87004 2.04550 2.17632 2.04524 2.16950 2.23020 1.86606 1.84761 1.96714 1.93045 1.88153 1.95861 1.87761 1.84159 1.96080 1.92893 1.86274 1.93122 1.92292 1.85297 1.95918 1.88408 1.90959 1.93404 1.89393 1.88144 2.17133 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0.00021 0.00002 -0.00000 -0.00015 -0.00026 0.00007 -0.00004 -0.00012 -0.00001 0.00014 0.00003 -0.00006 -0.00007 -0.00006 -0.00011 -0.00012 -0.00012 -0.00006 -0.00008 -0.00007 0.00002 -0.00004 0.00007 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00029 -0.00030 -0.00034 -0.00034 -0.00036 -0.00036 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00018 0.00016 0.00017 0.00018 0.00015 0.00016 0.00017 0.00015 0.00015 0.00007 0.00004 0.00003 0.00000 -0.00011 -0.00010 -0.00009 -0.00007 -0.00009 -0.00008 -0.00010 0.00002 -0.00007 0.00005 -0.00008 -0.00001 -0.00005 0.00002 0.00001 0.00001 -0.00000 -0.00001 2.51347 2.76206 2.59139 2.58715 2.29153 2.30989 2.79132 2.79640 2.56425 2.71009 2.62194 2.60272 2.47617 2.62038 2.89993 2.90205 2.05718 2.88814 2.06471 2.06617 2.81421 2.05789 2.05756 2.06674 2.06563 2.06891 2.56955 2.86136 2.06140 2.06503 2.90693 2.06888 2.07030 2.71506 2.03901 2.83704 2.07517 2.06593 2.57788 2.03523 2.03637 2.56509 2.03936 2.03710 2.03910 2.51848 2.06012 2.05187 2.05458 2.05273 1.87006 2.04551 2.17629 2.04525 2.16951 2.23014 1.86607 1.84762 1.96716 1.93047 1.88152 1.95862 1.87760 1.84156 1.96079 1.92893 1.86275 1.93121 1.92291 1.85296 1.95923 1.88404 1.90960 1.93399 1.89396 1.88144 2.17134 1.94345 2.16790 2.18196 2.07134 2.02979 1.94902 1.92548 1.94248 1.87831 1.88348 1.88244 2.04103 1.91651 2.32563 1.87245 1.88032 1.89164 1.95385 1.95878 1.90397 1.97785 1.89907 1.87612 1.92588 1.91568 1.86525 1.86016 2.19604 2.22689 1.96023 1.88911 1.92195 1.90797 1.91626 1.86567 1.84077 2.12250 2.31985 1.94230 2.12181 2.21896 1.85468 2.22385 2.20459 1.92333 2.02444 2.33541 1.92755 2.12289 2.23274 2.18313 2.02080 2.07916 2.12238 2.12175 2.03905 0.06636 -3.10784 -3.14059 1.03607 -1.02187 -3.14134 -0.00300 0.00811 -3.13591 -1.14599 1.06252 3.06773 1.79761 -2.27706 -0.27186 -1.53957 2.60708 0.56412 1.78486 -0.35168 -2.39464 -2.75816 0.39866 0.18546 -2.94090 0.71555 -2.44026 -2.19961 0.92777 -2.98385 0.16837 -0.02881 3.12341 2.96886 -0.15711 0.02234 -3.10363 -0.00608 3.11882 -0.01301 3.12714 -0.98535 1.18101 -3.09471 3.10446 -1.01237 0.99510 1.08641 -3.03042 -1.02295 0.99723 -2.17688 -3.07270 0.03637 -1.03293 2.07614 1.12551 -3.06963 -0.98066 -1.03958 1.04846 3.13744 -3.08329 -0.99525 1.09373 -1.05304 2.09275 1.05493 -2.08246 3.11744 -0.01995 -0.00285 3.12468 3.13476 -0.02089 1.20864 -0.94070 -2.95467 -3.01524 1.11861 -0.89537 -0.86735 -3.01668 1.25253 -3.10567 1.06951 -0.96423 -0.97116 -3.07917 1.17027 1.08000 -1.02801 -3.06175 0.00764 3.13764 -3.11957 0.01043 2.08530 -1.04110 -2.10078 1.05601 -0.05935 3.09744 0.02620 -3.11384 -3.12776 0.01539 -0.00972 3.13489 -3.13989 0.00472 -3.13298 0.01129 -0.00706 3.13722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001279 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.006844e-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 1.3301 1.4616 1.3713 1.3691 1.2126 1.2223 1.4771 1.4798 1.3569 1.4341 1.3875 1.3773 1.3103 1.3866 1.5346 1.5357 1.0886 1.5283 1.0926 1.0934 1.4892 1.089 1.0888 1.0937 1.0931 1.0948 1.3597 1.5142 1.0908 1.0928 1.5383 1.0948 1.0956 1.4367 1.079 1.5013 1.0981 1.0932 1.3641 1.077 1.0776 1.3574 1.0792 1.078 1.079 1.3327 1.0902 1.0858 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 48 117.6115 107.1454 117.1985 124.694 117.1835 124.303 127.7809 106.9175 105.8601 112.709 110.6065 107.8038 112.2203 107.5791 105.5155 112.3454 110.5198 106.727 110.6507 110.1749 106.1672 112.2529 107.9498 109.4114 110.8121 108.5144 107.7988 124.408 111.3517 124.2121 125.0164 118.6779 116.3001 111.6699 110.3219 111.2957 107.6203 107.9153 107.8562 116.9427 109.8085 133.2484 107.2823 107.7345 108.3834 111.948 112.2298 109.0893 113.3216 108.8091 107.4936 110.3454 109.76 106.8713 106.5791 125.8237 127.5917 112.3119 108.2374 110.1207 109.3183 109.7944 106.8949 105.468 121.6098 132.9186 111.2859 121.5702 127.1368 106.2652 127.4175 126.3137 110.1989 115.9914 133.8095 110.4411 121.6317 127.9271 125.0848 115.7828 119.1268 121.6033 121.5674 116.8291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.7951 -178.0693 -179.9354 59.3696 -58.5417 -179.9849 -0.1714 0.4612 -179.6746 -65.6616 60.8742 175.7661 102.9947 -130.4695 -15.5775 -88.2234 149.3588 32.3045 102.2514 -20.1664 -137.2207 -158.0192 22.855 10.6387 -168.4871 40.9903 -139.8257 -126.0502 53.1338 -170.9756 9.6349 -1.6521 178.9584 170.1115 -8.9873 1.2765 -177.8223 -0.3415 178.6954 -0.7535 179.17 -56.4533 67.6706 -177.3102 177.8788 -57.9973 57.0218 62.2502 -173.6259 -58.6068 57.1359 -124.7242 -176.0568 2.0831 -59.185 118.9549 64.4869 -175.8763 -56.1865 -59.5643 60.0725 179.7623 -176.6608 -57.0239 62.6658 -60.3182 119.9226 60.4626 -119.2966 178.6365 -1.1227 -0.1614 179.0311 179.6104 -1.1971 69.2495 -53.899 -169.2913 -172.7609 64.0906 -51.3017 -49.6951 -172.8436 71.7642 -177.9521 61.2695 -55.2557 -55.6538 -176.4323 67.0425 61.8694 -58.9091 -175.4343 0.4338 179.7712 -178.7399 0.5975 119.4854 -59.6448 -120.3609 60.5089 -3.3949 177.475 1.5067 -178.4108 -179.2033 0.8792 -0.5526 179.6166 -179.8995 0.2697 -179.5075 0.6466 -0.4041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0597516193 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.255494 0.000000 2.233654 4.456896 0.000000 4.723638 3.623522 5.706304 0.000000 2.816228 2.934922 3.435879 2.274981 0.000000 3.794193 4.327067 5.077514 2.267726 2.348819 0.000000 4.403859 5.687714 6.040252 4.324231 4.249812 2.200753 0.000000 2.347949 3.903831 2.418083 3.589380 1.459876 2.851631 4.278919 0.000000 3.689931 5.056130 2.812120 4.329990 2.485823 3.891553 5.411877 1.526769 0.000000 3.441388 2.422587 3.653364 2.749998 1.461577 3.682580 5.621465 2.485358 3.075883 0.000000 1.316960 3.699935 1.203236 4.684090 2.458977 3.928478 4.919981 1.527989 2.535538 3.000014 0.000000 3.679058 3.400574 4.690712 1.209800 1.351554 1.420017 3.563520 2.490644 3.433758 2.406051 3.614554 0.000000 4.874426 5.806597 4.321364 4.034149 2.959542 3.775541 5.446767 2.529721 1.520177 3.636773 3.891230 3.381223 0.000000 3.108233 1.349616 3.607286 3.693324 2.442383 4.451629 6.066987 3.241988 4.109933 1.484835 3.056577 3.345692 4.965798 0.000000 1.437222 3.849108 2.722322 6.022605 4.186019 5.125258 5.399213 3.711932 4.908985 4.563832 2.379270 5.045579 6.209041 3.844883 0.000000 2.372912 4.283540 4.163763 6.389659 4.943275 5.299067 5.066817 4.668490 6.032427 5.478540 3.607387 5.477093 7.174582 4.710882 1.511492 0.000000 3.514223 2.214714 3.545249 5.040348 3.601875 5.684011 7.151267 4.039147 4.733204 2.600852 3.409940 4.648638 5.805237 1.354471 3.809323 4.841652 0.000000 2.974284 5.384564 4.711405 6.740772 5.386303 5.178548 4.372701 4.906794 6.230835 6.246834 4.084078 5.733610 7.240474 5.774993 2.536794 1.531194 6.094233 0.000000 5.085198 5.616979 6.248580 2.904328 3.550211 1.375656 2.242479 3.941731 4.678393 4.836433 5.149223 2.477957 4.158936 5.746890 6.397974 6.478612 7.007481 6.141600 0.000000 3.311632 4.445469 4.992372 3.399713 3.035691 1.364603 1.297785 3.199132 4.485061 4.369144 3.819419 2.493042 4.701593 4.770662 4.440270 4.319967 5.862366 3.980520 2.201317 0.000000 3.885111 2.216920 4.430983 5.708293 4.519210 6.272797 7.467886 5.022160 5.948193 3.699352 4.217969 5.371509 7.030775 2.226334 3.783786 4.479473 1.428667 5.907355 7.622904 6.226375 0.000000 3.710030 1.349434 4.868438 4.957346 4.157340 5.521935 6.615864 4.901514 6.050969 3.569359 4.320061 4.711938 6.970616 2.178009 3.794085 4.116306 2.220357 5.459349 6.833174 5.421145 1.352307 0.000000 5.342049 6.299090 6.718788 4.085855 4.480937 2.172726 1.371385 4.634030 5.499633 5.851302 5.612432 3.543648 5.150017 6.571330 6.498847 6.328455 7.766204 5.705118 1.358255 2.130140 8.235765 7.386000 0.000000 4.266310 6.138127 6.166558 7.369678 6.392377 5.778870 4.553379 6.111374 7.500460 7.285536 5.451325 6.485924 8.370587 6.776476 3.861788 2.515506 7.177546 1.494899 6.577209 4.461555 6.802185 6.147113 5.922421 0.000000 4.899581 6.527249 6.901458 7.175870 6.552107 5.466065 3.879018 6.393630 7.789171 7.584115 6.035068 6.375722 8.443753 7.250245 4.827110 3.567103 7.856142 2.501182 6.033395 4.113736 7.547934 6.722732 5.192557 1.327995 0.000000 2.561590 4.527160 3.053192 3.781606 2.080356 2.366064 3.401830 1.091164 2.117240 3.395044 2.103719 2.592334 2.754475 4.113337 3.912708 4.612668 4.972977 4.510674 3.300759 2.510316 5.807166 5.527007 3.776425 5.621170 5.755720 0.000000 4.025192 4.983597 2.745593 4.697299 2.837380 4.688534 6.343517 2.179449 1.091698 2.877903 2.785322 3.957492 2.156006 3.834468 5.104841 6.374178 4.243247 6.791647 5.561732 5.314834 5.576290 5.883065 6.465075 8.114452 8.514363 3.042653 0.000000 3.912690 5.848679 2.728995 5.298871 3.394181 4.508105 5.673694 2.123038 1.091405 4.063293 2.725562 4.311534 2.145973 4.925754 4.974855 6.123672 5.390738 6.161298 5.211412 4.885552 6.553089 6.733860 5.835954 7.489800 7.835264 2.382221 1.742709 0.000000 4.411421 2.757989 4.734335 2.299268 2.088337 3.884343 5.963691 3.347189 3.796019 1.089337 4.056377 2.470980 3.976425 2.132455 5.540816 6.325707 3.270657 7.080652 4.867963 4.773960 4.244241 3.963032 6.009497 7.999709 8.176791 4.135683 3.601941 4.856365 0.000000 3.854772 3.316619 3.391001 3.582085 2.100753 4.401716 6.340244 2.595276 2.647349 1.089889 3.064751 3.197565 3.307484 2.104260 4.913757 6.037570 2.751376 6.795836 5.473549 5.121360 4.086109 4.280823 6.517438 7.962764 8.342724 3.635764 2.106888 3.607197 1.741353 0.000000 5.161663 5.443198 4.815183 3.339454 2.745632 3.679272 5.629615 2.877014 2.183653 3.184786 4.285191 2.980887 1.091092 4.637159 6.533617 7.453356 5.587250 7.653792 4.057029 4.808307 6.810399 6.677661 5.237447 8.712354 8.737625 3.254680 2.508324 3.070085 3.246784 2.939554 0.000000 5.775649 6.763816 4.894174 5.011387 3.994940 4.827005 6.407817 3.469797 2.156114 4.494859 4.682450 4.447689 1.089923 5.819640 7.043120 8.090824 6.535908 8.135033 5.079546 5.739341 7.834276 7.890480 6.037674 9.311344 9.410214 3.700531 2.509889 2.443867 4.793362 3.970408 1.752482 0.000000 4.985607 6.157480 4.775336 4.035097 3.222558 3.296553 4.715326 2.753889 2.176069 4.227793 4.183704 3.313540 1.092495 5.509435 6.352349 7.140265 6.455247 6.993023 3.413651 4.182443 7.569187 7.355646 4.291599 8.014740 7.947603 2.535138 3.075134 2.540550 4.542119 4.124821 1.765900 1.756593 0.000000 2.068371 3.493049 2.897678 6.221766 4.414882 5.705043 6.239457 4.140770 5.242857 4.435612 2.769018 5.373052 6.585395 3.438348 1.091709 2.163094 3.081070 3.485508 7.041541 5.177135 2.882283 3.152554 7.281820 4.672161 5.668752 4.577479 5.220527 5.418612 5.386569 4.739088 6.798513 7.393070 6.881041 0.000000 2.082215 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1.076998 3.244968 8.110130 7.338784 2.240920 7.977133 7.548504 3.988495 5.761092 5.612005 4.856949 5.641967 3.783059 4.984419 3.504336 7.850390 7.840198 7.143924 8.646007 7.960290 8.064249 6.373741 0.000000 2.416043 3.961723 4.345217 3.826557 2.971349 2.147613 2.140820 2.993791 4.451975 4.180606 3.180022 2.832786 5.006930 4.287135 3.497420 3.445368 5.192424 3.170088 3.246650 1.077602 5.457150 4.756371 3.206747 3.971756 3.967394 2.455530 5.159381 4.792694 4.755017 4.908000 5.110587 6.061124 4.684203 4.289738 4.039379 3.238570 4.535020 5.865544 3.922543 2.235228 4.220407 0.000000 4.634439 3.276976 5.116109 6.740252 5.576204 7.295778 8.408204 5.999583 6.904347 4.746296 5.047407 6.421716 8.063901 3.289328 4.114712 4.383835 2.261215 5.909249 8.652947 7.184489 1.079181 2.177641 9.230663 6.571956 7.423685 6.753619 6.470346 7.417031 5.303785 5.025776 7.859183 8.812439 8.636619 3.180198 4.940034 3.975029 4.252028 2.750710 6.443193 6.304598 9.168020 6.314804 0.000000 4.425400 2.080844 5.909805 5.326932 4.943304 5.911201 6.839454 5.784290 7.045741 4.494752 5.258971 5.222368 7.891084 3.199782 4.337397 3.912759 3.306592 5.096992 7.131869 5.748546 2.242864 1.077987 7.608315 5.328471 5.754552 6.253961 6.950638 7.718576 4.763617 5.297600 7.523741 8.843754 8.206302 3.989244 5.410127 2.939621 4.125780 4.339072 5.998202 5.318557 7.681656 5.008722 2.744265 0.000000 6.417232 7.385730 7.757902 5.027001 5.570330 3.245871 2.157908 5.676755 6.438513 6.947915 6.671800 4.591798 5.952624 7.688241 7.611627 7.520310 8.876254 6.781976 2.198805 3.176120 9.327566 8.463058 1.079042 7.111199 6.413749 4.770663 7.427125 6.719110 7.034509 7.595576 5.993007 6.779988 5.031348 8.429427 7.938296 7.289102 8.574906 9.490373 7.344580 5.727172 2.761513 4.194455 10.290696 8.601121 0.000000 5.017187 6.309337 6.892608 8.216405 7.301098 7.048582 6.181931 7.196832 8.634148 7.892157 6.301668 7.475367 9.639581 7.046576 4.277883 2.850934 7.142346 2.205926 8.001820 5.856813 6.433563 5.896197 7.525143 1.090169 2.092602 6.932945 9.050792 8.700333 8.586308 8.568168 9.823711 10.616702 9.452677 4.939265 4.534756 3.133666 2.680081 7.846923 2.550629 3.088950 9.015639 4.974119 6.576822 5.513186 8.193536 0.000000 6.050642 6.898040 8.195939 7.957837 7.654934 6.687425 5.398362 7.779555 9.274234 8.456902 7.326899 7.389815 9.956306 7.856172 5.847379 4.469449 8.323612 3.504256 7.300309 5.481012 7.695093 6.793286 6.595864 2.114650 1.085804 7.300746 9.864788 9.453653 8.936247 9.306212 10.030655 10.998670 9.570726 6.619995 6.244636 4.332870 4.732612 9.175967 4.124087 3.721957 8.296469 4.953025 8.064429 6.250167 7.046038 2.432517 0.000000 4.800034 6.001285 6.941992 6.504377 6.153547 4.973143 3.569978 6.207871 7.665884 7.147903 5.968016 5.827974 8.243690 6.806606 4.976887 3.898592 7.459763 2.781301 5.550980 3.705965 7.129274 6.230273 4.820498 2.115490 1.087233 5.614341 8.353591 7.843664 7.638987 7.971433 8.356522 9.278689 7.789136 5.876419 5.373330 3.774235 4.560056 8.269765 3.527788 2.449438 6.581311 3.284931 7.698442 5.924353 5.332035 3.073517 1.851123 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362855 0.2148843 0.1559136 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 2373.8092989572 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 -0.0599953618 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2306.5150908917 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 -0.0543528417 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2353.2203954736 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 -0.0576127146 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.8363102654 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 -0.0589414849 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.8221142656 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 -0.0590810417 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.3597949667 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 -0.0588130277 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.4371830475 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 -0.0589753166 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2367.2370738531 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 -0.0591783046 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.0819390675 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 -0.0587494612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.0308766185 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 -0.0589128426 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.7870925081 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 -0.0587936699 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.7020760374 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 -0.0588516670 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.8435723818 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 -0.0589427548 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.3210185453 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 -0.0589085842 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.1176612626 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 -0.0589974384 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.4119822741 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 -0.0589148604 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.0166070176 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 -0.0589737719 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.0397897646 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 -0.0589818795 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.0812460433 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 -0.0589894875 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.9923954176 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 -0.0589736899 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.0101766507 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 -0.0589763987 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.9978044153 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 -0.0589757973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.22D-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= 713 713 713 713 713 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60220353648 -1164.81714324283 -0.214939706349 -1165.19261192842 -0.375468685592 -1165.27004330253 -0.077431374101 -1165.28547813527 -0.015434832748 -1165.28622229597 -0.000744160697 -1165.28630347200 -0.000081176033 -1165.28631092971 -0.000007457707 -1165.28631143033 -0.000000500624 -1165.28631153358 -0.000000103244 -1165.28631153681 -0.000000003229 -1165.28631153726 -0.000000000450 -1165.28631153720 0.000000000059 -1165.28631153725 -0.000000000050 -1165.28631153731 -0.000000000061 -1165.28631154 15 1.161098432219e+03 -7.484507962672e+03 2.774188239404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. -6.55774868e-01 -1.43266890e+00 1.08052491e+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 0.007828879 0.002090244 -0.007694253 0.014560127 0.006461649 -0.008398668 -0.010574225 -0.005358074 0.011803234 -0.004417947 0.012523024 -0.014958519 0.000771959 0.001127556 -0.001640433 -0.002417522 0.001026988 0.000473484 0.012874961 -0.009316181 0.000728260 0.004266648 -0.000803723 0.005997265 -0.001765423 0.001503996 0.004146314 -0.008660352 0.004235949 -0.001129920 0.004592366 0.006927719 -0.001461991 -0.000292691 -0.005388516 0.008677185 0.001236448 0.004342361 0.000579071 -0.005135022 0.008834247 0.009894233 -0.004034945 -0.011555358 -0.000293433 -0.001453894 -0.001417902 -0.002317366 -0.006126327 -0.000957679 0.004688171 0.001786184 0.001526146 0.002302464 0.002374586 0.010860088 0.000882503 -0.010527012 -0.014094058 -0.001486155 -0.005299378 -0.004851134 0.001060143 -0.001657409 -0.012778002 -0.009950071 0.010696551 0.007582047 0.000863686 -0.000833480 -0.002030857 0.000978301 0.003876978 0.002007096 -0.002131073 -0.001037459 -0.000970782 -0.001447180 -0.000714695 -0.001291882 -0.000815433 0.000272916 -0.001756967 0.000740474 0.001945305 -0.000484505 -0.001232890 0.000355372 -0.001251965 0.000353269 -0.000432639 -0.000259387 -0.002248075 -0.000989158 0.001059940 0.002041564 0.001693328 -0.000582804 -0.000495608 -0.000599277 0.002202186 -0.000001037 0.000346184 0.002096804 0.001325098 0.000024646 0.001699574 -0.000171022 -0.000467153 -0.001784180 -0.000163866 0.000280594 0.000243335 0.000700835 -0.000412649 -0.001493506 0.001382188 -0.000943005 0.001329034 -0.000684517 -0.001211397 -0.000004486 -0.000479978 -0.001382513 0.000300024 0.000969319 -0.000280205 -0.000795774 -0.000164339 0.000786910 0.000607423 0.000049426 0.000649856 0.000296858 0.000112407 -0.000680722 -0.001813751 -0.000503916 0.001417025 -0.000916522 -0.001409856 -0.000291326 0.001073703 0.000530704 0.014958519 0.004733740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29069877941 -1165.29069980489 -0.000001025480 -1165.29069980194 0.000000002953 -1165.29069981895 -0.000000017008 -1165.29069981947 -0.000000000528 -1165.29069981962 -0.000000000143 -1165.29069981972 -0.000000000105 -1165.29069981957 0.000000000153 -1165.29069982 8 1.160425796638e+03 -7.446021410524e+03 2.755363074571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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) PT318840.700S Wed Jan 12 04:26:14 2022 3.58404481e-01 -1.72642196e+00 1.00758037e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2906998 3.017E-9 7.071E-6 -6.0259056,12.6807173,-6.6548118,4.6692489,2.9789463,12.1665681 C01 [X(C18H23N3O4)] -1.6609782 -0.676337 0.9528507 0.000000079 0.000000916 0.000006330 -0.000000844 0.000001289 -0.000009115 -0.000007098 0.000005357 0.000004851 0.000007176 0.000000187 -0.000010357 0.000002401 -0.000009454 0.000005214 0.000002628 -0.000005611 0.000014771 0.000006441 -0.000008132 0.000020222 0.000001012 0.000013215 -0.000009371 0.000002263 -0.000003278 0.000004694 -0.000004298 -0.000005466 -0.000002225 -0.000005820 0.000003627 -0.000015828 0.000007262 0.000003831 -0.000003320 0.000008295 0.000006660 -0.000007149 0.000005075 0.000021507 -0.000004905 -0.000002785 0.000000795 -0.000000083 -0.000002991 0.000005515 0.000002846 -0.000000167 -0.000000469 0.000002168 -0.000008488 0.000003234 0.000006680 0.000000335 0.000003081 0.000004456 -0.000002779 -0.000017323 -0.000007620 -0.000009875 0.000003611 -0.000004883 0.000016980 0.000003144 -0.000006000 0.000018061 -0.000007348 -0.000004593 -0.000005569 -0.000012006 0.000007396 -0.000002743 -0.000006080 0.000009365 -0.000000002 -0.000003235 -0.000001190 -0.000001370 0.000007625 -0.000007220 -0.000005520 0.000006199 -0.000003556 0.000011894 0.000003849 -0.000010043 0.000002872 0.000009305 -0.000011298 0.000003577 0.000004107 -0.000005048 0.000001060 0.000008198 -0.000004293 0.000002639 0.000001269 -0.000000883 -0.000006612 0.000005774 -0.000005081 -0.000010624 0.000001798 0.000001206 -0.000003080 -0.000002563 -0.000000169 -0.000010563 -0.000003252 0.000007623 -0.000001208 0.000007729 -0.000008814 -0.000009150 -0.000003388 0.000006401 -0.000007257 -0.000007599 0.000007239 0.000010247 -0.000005373 0.000002032 0.000000672 -0.000003905 0.000004170 -0.000001529 0.000006469 -0.000007790 0.000002680 -0.000001126 -0.000003222 0.000006413 -0.000008348 0.000008135 -0.000006940 -0.000006327 0.000007529 -0.000001445 -0.000010552 0.000010503 -0.000001302 -0.000007458 0.000010225 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-CIBELES2-329 PAULAPLA Optimization pefurazoate CONF275 octanol 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 CONF275 octanol 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/octanol/CONF275/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 1.3301 1.4616 1.3713 1.3691 1.2126 1.2223 1.4771 1.4798 1.3569 1.4341 1.3875 1.3773 1.3103 1.3866 1.5346 1.5357 1.0886 1.5283 1.0926 1.0934 1.4892 1.089 1.0888 1.0937 1.0931 1.0948 1.3597 1.5142 1.0908 1.0928 1.5383 1.0948 1.0956 1.4367 1.079 1.5013 1.0981 1.0932 1.3641 1.077 1.0776 1.3574 1.0792 1.078 1.079 1.3327 1.0902 1.0858 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.6115 107.1454 117.1985 124.694 117.1835 124.303 127.7809 106.9175 105.8601 112.709 110.6065 107.8038 112.2203 107.5791 105.5155 112.3454 110.5198 106.727 110.6507 110.1749 106.1672 112.2529 107.9498 109.4114 110.8121 108.5144 107.7988 124.408 111.3517 124.2121 125.0164 118.6779 116.3001 111.6699 110.3219 111.2957 107.6203 107.9153 107.8562 116.9427 109.8085 133.2484 107.2823 107.7345 108.3834 111.948 112.2298 109.0893 113.3216 108.8091 107.4936 110.3454 109.76 106.8713 106.5791 125.8237 127.5917 112.3119 108.2374 110.1207 109.3183 109.7944 106.8949 105.468 121.6098 132.9186 111.2859 121.5702 127.1368 106.2652 127.4175 126.3137 110.1989 115.9914 133.8095 110.4411 121.6317 127.9271 125.0848 115.7828 119.1268 121.6033 121.5674 116.8291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3.7951 -178.0693 -179.9354 59.3696 -58.5417 -179.9849 -0.1714 0.4612 -179.6746 -65.6616 60.8742 175.7661 102.9947 -130.4695 -15.5775 -88.2234 149.3588 32.3045 102.2514 -20.1664 -137.2207 -158.0192 22.855 10.6387 -168.4871 40.9903 -139.8257 -126.0502 53.1338 -170.9756 9.6349 -1.6521 178.9584 170.1115 -8.9873 1.2765 -177.8223 -0.3415 178.6954 -0.7535 179.17 -56.4533 67.6706 -177.3102 177.8788 -57.9973 57.0218 62.2502 -173.6259 -58.6068 57.1359 -124.7242 -176.0568 2.0831 -59.185 118.9549 64.4869 -175.8763 -56.1865 -59.5643 60.0725 179.7623 -176.6608 -57.0239 62.6658 -60.3182 119.9226 60.4626 -119.2966 178.6365 -1.1227 -0.1614 179.0311 179.6104 -1.1971 69.2495 -53.899 -169.2913 -172.7609 64.0906 -51.3017 -49.6951 -172.8436 71.7642 -177.9521 61.2695 -55.2557 -55.6538 -176.4323 67.0425 61.8694 -58.9091 -175.4343 0.4338 179.7712 -178.7399 0.5975 119.4854 -59.6448 -120.3609 60.5089 -3.3949 177.475 1.5067 -178.4108 -179.2033 0.8792 -0.5526 179.6166 -179.8995 0.2697 -179.5075 0.6466 -0.4041 179.7499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00236 0.00251 0.00260 0.00350 0.00365 0.00400 0.00473 0.00593 0.00618 0.00968 0.01029 0.01176 0.01203 0.01446 0.01554 0.01950 0.02075 0.02193 0.02411 0.02546 0.03089 0.03137 0.03480 0.03769 0.03806 0.03840 0.03943 0.04104 0.04184 0.04388 0.04516 0.04574 0.04578 0.04653 0.04834 0.04955 0.05177 0.05350 0.05566 0.05631 0.06022 0.06144 0.06494 0.06932 0.07102 0.07237 0.07784 0.08598 0.08892 0.08982 0.09424 0.09928 0.09991 0.10220 0.10408 0.10649 0.10665 0.10956 0.11460 0.12049 0.12167 0.12674 0.12904 0.13092 0.13574 0.14399 0.15439 0.15618 0.16038 0.17031 0.17651 0.18651 0.19419 0.20134 0.20883 0.21423 0.21584 0.22086 0.22428 0.22680 0.23739 0.24125 0.24376 0.24592 0.25787 0.26927 0.27633 0.28713 0.28819 0.30357 0.30895 0.31301 0.32051 0.32209 0.32331 0.32650 0.32839 0.32962 0.33076 0.33244 0.33264 0.33455 0.33699 0.33799 0.33883 0.34087 0.34216 0.34400 0.34514 0.34835 0.34891 0.35155 0.35357 0.35431 0.35823 0.36973 0.37026 0.37350 0.37390 0.37588 0.37594 0.37766 0.39642 0.42313 0.42653 0.45550 0.45904 0.46238 0.47728 0.54118 0.54664 0.57810 0.61796 0.63441 0.78110 0.81587 0.85373 Angle between quadratic step and forces= 74.84 degrees. 1 2 0.00074542 0.00000028 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 2.51348 2.76206 2.59140 2.58715 2.29153 2.30989 2.79134 2.79639 2.56425 2.71006 2.62194 2.60272 2.47616 2.62038 2.89991 2.90205 2.05718 2.88813 2.06471 2.06617 2.81421 2.05788 2.05756 2.06674 2.06563 2.06891 2.56954 2.86135 2.06140 2.06503 2.90693 2.06887 2.07029 2.71505 2.03901 2.83703 2.07517 2.06594 2.57786 2.03523 2.03637 2.56508 2.03936 2.03710 2.03909 2.51847 2.06012 2.05187 2.05457 2.05271 1.87004 2.04550 2.17632 2.04524 2.16950 2.23020 1.86606 1.84761 1.96714 1.93045 1.88153 1.95861 1.87761 1.84159 1.96080 1.92893 1.86274 1.93122 1.92292 1.85297 1.95918 1.88408 1.90959 1.93404 1.89393 1.88144 2.17133 1.94345 2.16791 2.18195 2.07132 2.02982 1.94901 1.92548 1.94248 1.87833 1.88348 1.88245 2.04104 1.91652 2.32562 1.87243 1.88032 1.89165 1.95386 1.95878 1.90397 1.97784 1.89908 1.87612 1.92589 1.91567 1.86526 1.86016 2.19604 2.22689 1.96021 1.88910 1.92197 1.90796 1.91627 1.86567 1.84076 2.12249 2.31987 1.94231 2.12180 2.21896 1.85468 2.22385 2.20459 1.92333 2.02443 2.33542 1.92756 2.12287 2.23275 2.18314 2.02079 2.07916 2.12238 2.12175 2.03905 0.06624 -3.10790 -3.14047 1.03620 -1.02175 -3.14133 -0.00299 0.00805 -3.13591 -1.14601 1.06245 3.06770 1.79760 -2.27712 -0.27188 -1.53979 2.60680 0.56382 1.78462 -0.35197 -2.39495 -2.75795 0.39889 0.18568 -2.94066 0.71542 -2.44042 -2.19999 0.92736 -2.98409 0.16816 -0.02883 3.12341 2.96901 -0.15686 0.02228 -3.10359 -0.00596 3.11882 -0.01315 3.12711 -0.98530 1.18107 -3.09465 3.10457 -1.01224 0.99522 1.08647 -3.03034 -1.02288 0.99721 -2.17685 -3.07277 0.03636 -1.03297 2.07616 1.12551 -3.06962 -0.98064 -1.03959 1.04846 3.13744 -3.08331 -0.99526 1.09373 -1.05275 2.09304 1.05527 -2.08212 3.11780 -0.01959 -0.00282 3.12468 3.13479 -0.02089 1.20863 -0.94072 -2.95469 -3.01525 1.11859 -0.89538 -0.86734 -3.01669 1.25252 -3.10585 1.06935 -0.96439 -0.97134 -3.07932 1.17011 1.07982 -1.02816 -3.06191 0.00757 3.13760 -3.11960 0.01043 2.08541 -1.04100 -2.10069 1.05608 -0.05925 3.09752 0.02630 -3.11386 -3.12769 0.01535 -0.00964 3.13490 -3.13984 0.00471 -3.13300 0.01128 -0.00705 3.13723 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00001 0.00001 0.00006 0.00002 -0.00002 0.00003 -0.00001 -0.00009 -0.00001 -0.00000 0.00003 -0.00002 0.00000 0.00000 0.00008 -0.00009 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00002 0.00004 0.00005 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00004 0.00002 -0.00007 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00025 0.00012 -0.00028 -0.00023 -0.00023 -0.00002 -0.00000 0.00004 -0.00003 0.00021 0.00030 0.00019 0.00016 0.00025 0.00014 0.00043 0.00053 0.00056 0.00049 0.00058 0.00062 -0.00040 -0.00045 -0.00044 -0.00050 0.00047 0.00052 0.00057 0.00062 0.00008 0.00007 -0.00001 -0.00002 -0.00002 -0.00017 0.00007 -0.00008 -0.00010 0.00006 0.00010 0.00001 -0.00005 -0.00008 -0.00007 -0.00014 -0.00017 -0.00016 -0.00004 -0.00007 -0.00006 -0.00014 -0.00028 -0.00003 -0.00017 -0.00008 -0.00021 -0.00004 -0.00007 -0.00007 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00004 -0.00067 -0.00069 -0.00078 -0.00080 -0.00077 -0.00079 -0.00003 0.00002 -0.00001 0.00005 0.00001 -0.00005 -0.00004 -0.00002 -0.00008 -0.00006 -0.00004 -0.00010 -0.00009 0.00031 0.00031 0.00032 0.00038 0.00038 0.00039 0.00039 0.00039 0.00040 0.00006 0.00005 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00005 0.00002 0.00002 -0.00006 0.00004 -0.00004 0.00006 -0.00006 0.00003 -0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00000 0.00006 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 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0.00057 0.00062 0.00008 0.00007 -0.00001 -0.00002 -0.00002 -0.00017 0.00007 -0.00008 -0.00010 0.00006 0.00010 0.00001 -0.00005 -0.00008 -0.00007 -0.00014 -0.00017 -0.00016 -0.00004 -0.00007 -0.00006 -0.00014 -0.00028 -0.00003 -0.00017 -0.00008 -0.00021 -0.00004 -0.00007 -0.00007 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00004 -0.00067 -0.00069 -0.00078 -0.00080 -0.00077 -0.00079 -0.00003 0.00002 -0.00001 0.00005 0.00001 -0.00005 -0.00004 -0.00002 -0.00008 -0.00006 -0.00004 -0.00010 -0.00009 0.00031 0.00031 0.00032 0.00038 0.00038 0.00039 0.00039 0.00039 0.00040 0.00006 0.00005 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00005 0.00002 0.00002 -0.00006 0.00004 -0.00004 0.00006 -0.00006 0.00003 -0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00000 2.51349 2.76207 2.59142 2.58713 2.29154 2.30989 2.79131 2.79643 2.56425 2.71011 2.62194 2.60272 2.47619 2.62039 2.89992 2.90206 2.05718 2.88816 2.06471 2.06616 2.81417 2.05789 2.05755 2.06674 2.06564 2.06890 2.56956 2.86135 2.06140 2.06503 2.90693 2.06888 2.07031 2.71505 2.03901 2.83705 2.07517 2.06593 2.57789 2.03523 2.03637 2.56510 2.03936 2.03710 2.03910 2.51848 2.06012 2.05188 2.05458 2.05270 1.87005 2.04555 2.17626 2.04524 2.16947 2.23019 1.86607 1.84762 1.96720 1.93046 1.88151 1.95864 1.87760 1.84150 1.96079 1.92893 1.86276 1.93120 1.92292 1.85297 1.95926 1.88399 1.90960 1.93397 1.89399 1.88146 2.17134 1.94345 2.16790 2.18198 2.07133 2.02978 1.94900 1.92548 1.94248 1.87831 1.88350 1.88244 2.04101 1.91650 2.32566 1.87248 1.88030 1.89166 1.95381 1.95879 1.90397 1.97787 1.89910 1.87605 1.92591 1.91566 1.86526 1.86016 2.19604 2.22688 1.96023 1.88910 1.92198 1.90796 1.91627 1.86565 1.84076 2.12250 2.31986 1.94229 2.12180 2.21897 1.85468 2.22386 2.20458 1.92333 2.02445 2.33539 1.92755 2.12289 2.23274 2.18312 2.02081 2.07916 2.12239 2.12175 2.03905 0.06649 -3.10778 -3.14074 1.03596 -1.02198 -3.14135 -0.00300 0.00809 -3.13594 -1.14580 1.06276 3.06789 1.79775 -2.27687 -0.27174 -1.53936 2.60733 0.56438 1.78511 -0.35139 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0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.9978044153 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 -0.0589757973 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.368088 0.000000 2.249975 4.601734 0.000000 4.732824 3.543896 5.744033 0.000000 2.835156 2.974220 3.462653 2.288868 0.000000 3.820100 4.343222 5.112981 2.287620 2.371155 0.000000 4.443345 5.773379 6.060004 4.375153 4.287590 2.219057 0.000000 2.369569 3.995027 2.433710 3.624469 1.477113 2.876940 4.289817 0.000000 3.718272 5.148037 2.829190 4.386531 2.507371 3.926968 5.416907 1.534568 0.000000 3.464629 2.439031 3.695929 2.760697 1.479787 3.717866 5.680361 2.523844 3.120980 0.000000 1.330075 3.828218 1.212627 4.709012 2.477287 3.953168 4.937152 1.535699 2.548662 3.035509 0.000000 3.688081 3.380946 4.717888 1.222342 1.356943 1.434100 3.600489 2.510954 3.469199 2.421927 3.629968 0.000000 4.910768 5.881606 4.346725 4.114618 2.989966 3.815341 5.446539 2.544411 1.528331 3.693114 3.912308 3.432268 0.000000 3.150906 1.371308 3.696756 3.662457 2.465080 4.473121 6.128047 3.302405 4.181230 1.489218 3.130334 3.340340 5.036126 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362855 0.2148843 0.1559136 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= 1.22D-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= 713 713 713 713 713 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29069981949 -1165.29069981960 -0.000000000101 -1165.29069982 2 1.160425797063e+03 -7.446021409743e+03 2.755363073365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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= 9.8629, EpsInf= 2.0435) 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= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. 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= 800000000 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= 2.24D+02 4.17D+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= 4.49D+01 1.19D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.43D-01 4.65D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.05D-03 3.99D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.10D-06 1.38D-04. 126 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.91D-09 4.92D-06. 35 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.26D-11 2.24D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.66D-14 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 884 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.656 -15.442 349.883 4.521 -29.576 286.771 346.918 -15.361 377.279 13.260 -38.509 325.419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT182443.200S Wed Jan 12 06:15:05 2022 3.58404243e-01 -1.72642206e+00 1.00758040e+00 3.28656368e+02 -1.54417558e+01 3.49882724e+02 4.52118452e+00 -2.95760429e+01 2.86770743e+02 -3.6939 -0.0009 0.0007 0.0010 4.1443 11.4310 19.3550 24.5553 41.1925 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 12-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=n-Octanol) 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/octanol/CONF275/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF275 octanol 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 2364.9978044153 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 -0.0589757973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.368088 0.000000 2.249975 4.601734 0.000000 4.732824 3.543896 5.744033 0.000000 2.835156 2.974220 3.462653 2.288868 0.000000 3.820100 4.343222 5.112981 2.287620 2.371155 0.000000 4.443345 5.773379 6.060004 4.375153 4.287590 2.219057 0.000000 2.369569 3.995027 2.433710 3.624469 1.477113 2.876940 4.289817 0.000000 3.718272 5.148037 2.829190 4.386531 2.507371 3.926968 5.416907 1.534568 0.000000 3.464629 2.439031 3.695929 2.760697 1.479787 3.717866 5.680361 2.523844 3.120980 0.000000 1.330075 3.828218 1.212627 4.709012 2.477287 3.953168 4.937152 1.535699 2.548662 3.035509 0.000000 3.688081 3.380946 4.717888 1.222342 1.356943 1.434100 3.600489 2.510954 3.469199 2.421927 3.629968 0.000000 4.910768 5.881606 4.346725 4.114618 2.989966 3.815341 5.446539 2.544411 1.528331 3.693114 3.912308 3.432268 0.000000 3.150906 1.371308 3.696756 3.662457 2.465080 4.473121 6.128047 3.302405 4.181230 1.489218 3.130334 3.340340 5.036126 0.000000 1.461620 3.912586 2.709858 6.022951 4.195935 5.193490 5.528599 3.743473 4.936680 4.534691 2.389033 5.062115 6.253147 3.811385 0.000000 2.396658 4.080602 4.182927 6.314719 4.915497 5.416088 5.369758 4.740634 6.113709 5.331493 3.643861 5.464063 7.279603 4.467292 1.514160 0.000000 3.509542 2.234533 3.622508 5.019583 3.619088 5.694368 7.184056 4.087967 4.812844 2.615627 3.458546 4.642666 5.891102 1.359741 3.689926 4.473895 0.000000 3.014365 5.152452 4.889963 6.688288 5.439596 5.315618 4.648850 5.113242 6.505055 6.194856 4.239303 5.758778 7.534820 5.594546 2.550140 1.538281 5.820622 0.000000 5.139525 5.610037 6.322318 2.909093 3.586238 1.387470 2.259412 4.002521 4.756411 4.877200 5.208378 2.494887 4.238512 5.767414 6.502557 6.656326 7.026678 6.360400 0.000000 3.320666 4.531002 4.985759 3.451698 3.060261 1.377298 1.310329 3.185053 4.470703 4.418090 3.808583 2.524632 4.692220 4.822025 4.522349 4.520157 5.881391 4.139596 2.221302 0.000000 3.922252 2.236094 4.554111 5.663414 4.547624 6.279632 7.512897 5.092427 6.044188 3.720823 4.306754 5.359146 7.122874 2.242320 3.716294 4.061641 1.436743 5.523327 7.625997 6.261462 0.000000 3.815262 1.369062 5.027721 4.894354 4.204077 5.541162 6.698772 4.999367 6.159485 3.598376 4.453423 4.703137 7.064912 2.204933 3.839026 3.803185 2.235881 5.099762 6.832147 5.500363 1.357383 0.000000 5.404694 6.334098 6.782996 4.111542 4.522662 2.189871 1.386648 4.682076 5.552410 5.904073 5.666516 3.572044 5.193383 6.614376 6.637804 6.603942 7.797290 6.000363 1.364145 2.152410 8.261365 7.423081 0.000000 4.340063 5.807076 6.340280 7.347128 6.479307 6.040905 5.094209 6.369390 7.824977 7.210204 5.624057 6.570447 8.743735 6.523003 3.879926 2.524620 6.794100 1.501292 6.950090 4.810386 6.254910 5.624330 6.442352 0.000000 5.017922 6.165921 7.148084 7.197564 6.708463 5.822258 4.592107 6.744825 8.227730 7.560218 6.276779 6.526466 8.948082 7.016310 4.879078 3.587819 7.498207 2.515968 6.524476 4.572358 6.992763 6.153920 5.869484 1.332719 0.000000 2.577807 4.595915 3.068874 3.804938 2.085730 2.378268 3.391529 1.088614 2.132854 3.421895 2.106622 2.599932 2.772040 4.154307 3.974502 4.775862 5.001071 4.810814 3.363470 2.462745 5.853634 5.601898 3.821610 6.014686 6.260274 0.000000 4.035198 5.054652 2.757627 4.730226 2.834330 4.708134 6.344720 2.173503 1.092598 2.895796 2.787083 3.970747 2.169649 3.887022 5.090753 6.369463 4.318654 6.985719 5.620614 5.296069 5.666173 5.975884 6.506195 8.325647 8.828041 3.046449 0.000000 3.929265 5.943809 2.720563 5.359091 3.414311 4.549762 5.673416 2.125129 1.093372 4.101424 2.720641 4.349745 2.164231 4.990752 5.001921 6.252429 5.458209 6.516178 5.310427 4.860047 6.643315 6.843839 5.904167 7.908492 8.380577 2.405236 1.747711 0.000000 4.433664 2.746098 4.773269 2.297155 2.090194 3.901337 6.013026 3.368107 3.821125 1.088985 4.085321 2.472507 4.010388 2.134497 5.517642 6.169261 3.299610 6.997105 4.876080 4.820942 4.269066 3.977146 6.036360 7.887070 8.104270 4.143580 3.606644 4.879118 0.000000 3.844844 3.334276 3.397040 3.620082 2.108614 4.439687 6.382564 2.614238 2.689256 1.088813 3.065256 3.223426 3.377690 2.105484 4.839819 5.869811 2.766997 6.771507 5.533803 5.147565 4.108283 4.309151 6.575280 7.913938 8.366084 3.652330 2.126050 3.635676 1.759626 0.000000 5.155308 5.460584 4.829285 3.367194 2.723188 3.645648 5.572878 2.851859 2.183192 3.213618 4.278320 2.967333 1.093669 4.672253 6.528793 7.459124 5.653160 7.815950 4.048557 4.747931 6.868626 6.719833 5.203950 8.932239 9.068645 3.215751 2.529099 3.082474 3.257729 3.011873 0.000000 5.818062 6.820673 4.920310 5.078883 4.013400 4.878838 6.429822 3.489186 2.165871 4.521569 4.707226 4.492569 1.093082 5.867890 7.089568 8.209095 6.606037 8.480109 5.181129 5.745246 7.913958 7.970414 6.109087 9.736389 9.978296 3.741957 2.511858 2.486006 4.793021 4.008662 1.764850 0.000000 5.035431 6.264103 4.793154 4.171756 3.290319 3.380769 4.731779 2.782196 2.179405 4.316697 4.208023 3.415789 1.094818 5.604846 6.425832 7.318177 6.551363 7.351193 3.547882 4.195469 7.674431 7.474534 4.367206 8.493419 8.578265 2.565973 3.084415 2.537001 4.615206 4.213372 1.769573 1.768433 0.000000 2.073069 3.643151 2.697285 6.209635 4.359895 5.758092 6.391844 4.054803 5.102625 4.332984 2.651527 5.362833 6.477819 3.386992 1.090847 2.171942 2.916886 3.501453 7.119833 5.282631 2.901346 3.355560 7.414330 4.689819 5.716347 4.537765 5.022400 5.256065 5.313956 4.536986 6.669487 7.257954 6.820198 0.000000 2.082765 4.959320 2.651071 6.814521 4.847410 5.757875 5.884112 4.084379 5.091121 5.287872 2.656741 5.762220 6.470731 4.716633 1.092767 2.176874 4.514873 2.757582 6.993472 5.009596 4.650221 4.903454 7.023318 4.184026 5.259456 4.207767 5.287525 4.917842 6.322151 5.439025 6.911208 7.215680 6.600763 1.778702 0.000000 2.571700 3.257931 4.556942 5.654591 4.557515 5.034914 5.196419 4.718535 6.166382 4.870497 3.844755 4.959616 7.212537 3.918599 2.135465 1.094801 4.082683 2.176225 6.287435 4.266324 3.527780 2.966538 6.341731 2.751094 3.531677 4.819919 6.391797 6.488541 5.577449 5.561602 7.232349 8.197292 7.275871 2.521184 3.062424 0.000000 3.330653 4.701358 4.798124 7.281433 5.875228 6.498276 6.421608 5.695894 6.999571 6.126421 4.469795 6.481723 8.239149 5.094978 2.119011 1.095553 4.844793 2.169345 7.743620 5.607259 4.203622 4.118237 7.676302 2.790221 4.012833 5.802248 7.156312 7.096993 6.966334 6.607697 8.422489 9.132707 8.333567 2.421041 2.558731 1.759266 0.000000 3.942875 3.273977 3.397032 5.678574 4.067624 6.305023 7.832574 4.276839 4.693811 3.018999 3.579533 5.242651 5.856263 2.174988 4.061250 5.087669 1.079000 6.424931 7.615414 6.534855 2.262712 3.283734 8.417106 7.520529 8.308186 5.275144 4.009854 5.243702 3.753643 2.757092 5.709949 6.423607 6.629255 3.200123 4.685252 4.881530 5.396041 0.000000 3.458987 6.016213 4.943838 7.534363 6.082637 6.036662 5.259747 5.514435 6.771543 6.853743 4.507773 6.522057 7.882565 6.290707 2.790025 2.151629 6.382559 1.098131 7.044068 4.844873 6.155742 5.922398 6.618039 2.133200 3.213377 5.182511 7.253738 6.607649 7.736787 7.300482 8.294023 8.751470 7.689743 3.751730 2.556043 3.065591 2.472493 6.844691 0.000000 2.674513 4.995411 4.636742 5.957292 4.775648 4.367705 3.593157 4.418555 5.820738 5.734212 3.814135 4.974319 6.717884 5.382255 2.771169 2.172215 5.831072 1.093248 5.344528 3.131558 5.748744 5.233750 4.944168 2.135579 2.639020 3.954354 6.427831 5.848878 6.498710 6.333380 7.013575 7.682118 6.435605 3.806963 3.000945 2.559776 3.073585 6.440157 1.760361 0.000000 5.917067 6.041666 6.888767 2.844639 3.926191 2.156715 3.320466 4.475107 4.967881 5.052657 5.830059 2.778621 4.150356 6.112849 7.324698 7.564593 7.416061 7.372329 1.076998 3.244968 8.110130 7.338784 2.240920 7.977133 7.548504 3.988495 5.761092 5.612005 4.856949 5.641967 3.783059 4.984419 3.504336 7.850390 7.840198 7.143924 8.646007 7.960290 8.064249 6.373741 0.000000 2.416043 3.961723 4.345217 3.826557 2.971349 2.147613 2.140820 2.993791 4.451975 4.180606 3.180022 2.832786 5.006930 4.287135 3.497420 3.445368 5.192424 3.170088 3.246650 1.077602 5.457150 4.756371 3.206747 3.971756 3.967394 2.455530 5.159381 4.792694 4.755017 4.908000 5.110587 6.061124 4.684203 4.289738 4.039379 3.238570 4.535020 5.865544 3.922543 2.235228 4.220407 0.000000 4.634439 3.276976 5.116109 6.740252 5.576204 7.295778 8.408204 5.999583 6.904347 4.746296 5.047407 6.421716 8.063901 3.289328 4.114712 4.383835 2.261215 5.909249 8.652947 7.184489 1.079181 2.177641 9.230663 6.571956 7.423685 6.753619 6.470346 7.417031 5.303785 5.025776 7.859183 8.812439 8.636619 3.180198 4.940034 3.975029 4.252028 2.750710 6.443193 6.304598 9.168020 6.314804 0.000000 4.425400 2.080844 5.909805 5.326932 4.943304 5.911201 6.839454 5.784290 7.045741 4.494752 5.258971 5.222368 7.891084 3.199782 4.337397 3.912759 3.306592 5.096992 7.131869 5.748546 2.242864 1.077987 7.608315 5.328471 5.754552 6.253961 6.950638 7.718576 4.763617 5.297600 7.523741 8.843754 8.206302 3.989244 5.410127 2.939621 4.125780 4.339072 5.998202 5.318557 7.681656 5.008722 2.744265 0.000000 6.417232 7.385730 7.757902 5.027001 5.570330 3.245871 2.157908 5.676755 6.438513 6.947915 6.671800 4.591798 5.952624 7.688241 7.611627 7.520310 8.876254 6.781976 2.198805 3.176120 9.327566 8.463058 1.079042 7.111199 6.413749 4.770663 7.427125 6.719110 7.034509 7.595576 5.993007 6.779988 5.031348 8.429427 7.938296 7.289102 8.574906 9.490373 7.344580 5.727172 2.761513 4.194455 10.290696 8.601121 0.000000 5.017187 6.309337 6.892608 8.216405 7.301098 7.048582 6.181931 7.196832 8.634148 7.892157 6.301668 7.475367 9.639581 7.046576 4.277883 2.850934 7.142346 2.205926 8.001820 5.856813 6.433563 5.896197 7.525143 1.090169 2.092602 6.932945 9.050792 8.700333 8.586308 8.568168 9.823711 10.616702 9.452677 4.939265 4.534756 3.133666 2.680081 7.846923 2.550629 3.088950 9.015639 4.974119 6.576822 5.513186 8.193536 0.000000 6.050642 6.898040 8.195939 7.957837 7.654934 6.687425 5.398362 7.779555 9.274234 8.456902 7.326899 7.389815 9.956306 7.856172 5.847379 4.469449 8.323612 3.504256 7.300309 5.481012 7.695093 6.793286 6.595864 2.114650 1.085804 7.300746 9.864788 9.453653 8.936247 9.306212 10.030655 10.998670 9.570726 6.619995 6.244636 4.332870 4.732612 9.175967 4.124087 3.721957 8.296469 4.953025 8.064429 6.250167 7.046038 2.432517 0.000000 4.800034 6.001285 6.941992 6.504377 6.153547 4.973143 3.569978 6.207871 7.665884 7.147903 5.968016 5.827974 8.243690 6.806606 4.976887 3.898592 7.459763 2.781301 5.550980 3.705965 7.129274 6.230273 4.820498 2.115490 1.087233 5.614341 8.353591 7.843664 7.638987 7.971433 8.356522 9.278689 7.789136 5.876419 5.373330 3.774235 4.560056 8.269765 3.527788 2.449438 6.581311 3.284931 7.698442 5.924353 5.332035 3.073517 1.851123 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362855 0.2148843 0.1559136 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= 1.22D-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= 713 713 713 713 713 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29069981958 -1165.29069982 1 1.160425796744e+03 -7.446021406157e+03 2.755363070098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. PT1551.400S Wed Jan 12 06:16:09 2022 GINC-CIBELES2-329 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF275 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2906998 RMSD=1.952e-09 Dipole=-1.6609784,-0.6763367,0.9528507 Quadrupole=-6.0259053,12.6807188,-6.6548135,4.6692513,2.9789458,12.1665666 PG=C01 [X(C18H23N3O4)] 0 -0.2690605812 -1.1912946926 0.9126535202 0 -1.6823834788 -0.2179459877 -1.9854711864 0 -1.6895596345 -0.7101104513 2.5898629666 0 0.098947781 2.8181112095 -1.5750873715 0 -0.6119252566 1.5244445775 0.1741993737 0 1.6968180044 1.8760378572 -0.236239962 0 3.6131559354 0.8016212989 0.0759961356 0 -0.3992432698 1.0822849371 1.5674417516 0 -1.0206309307 2.0388593043 2.5939609059 0 -2.0047272734 1.5396835383 -0.3254390414 0 -0.8810619522 -0.3637465496 1.7551012703 0 0.3309703017 2.1182963722 -0.6001284163 0 -0.5035966053 3.4691088506 2.4427761186 0 -2.4077856199 0.2315566448 -0.9120540831 0 -0.6577467088 -2.599926852 0.9444803708 0 0.1756275789 -3.3201049669 -0.0945143505 0 -3.3864917328 -0.6628402536 -0.6102540515 0 1.6650973843 -3.4145396418 0.2781368035 0 2.6960261081 2.8382524173 -0.2645139189 0 2.3158936972 0.6609098296 -0.0434701551 0 -3.2667602525 -1.7366611407 -1.5572511978 0 -2.2180195905 -1.4211758707 -2.3591865029 0 3.8601937859 2.1602290309 -0.0502930852 0 2.4779848708 -4.0885895036 -0.7889842409 0 3.491682172 -3.5284012792 -1.4483384383 0 0.673897109 1.0574911578 1.7486462472 0 -2.1110340111 2.0144421144 2.529194884 0 -0.7655652236 1.6482292621 3.5828049166 0 -2.0880037467 2.336560946 -1.0629620308 0 -2.6810101564 1.7736731202 0.4951726128 0 -0.7964243946 3.9051022807 1.4834670581 0 -0.9101452547 4.1052853199 3.2332356428 0 0.5885044831 3.5063358624 2.5102798917 0 -1.7241754589 -2.655475161 0.7217880849 0 -0.4827938009 -2.9830131292 1.9528331808 0 0.0555213508 -2.8125360971 -1.0570829844 0 -0.2414368924 -4.326393164 -0.2114643234 0 -4.0968598278 -0.5732385936 0.1969572759 0 1.749944586 -3.9837428848 1.2133914552 0 2.0673410367 -2.4173259271 0.4755099585 0 2.4722027104 3.8800491752 -0.4209978947 0 1.7563314488 -0.2596853588 -0.0185579453 0 -3.8749246897 -2.625900531 -1.6206594671 0 -1.7460526679 -1.908624574 -3.1968599618 0 4.8586176339 2.5630105255 0.0221606673 0 2.186206429 -5.1102446749 -1.0330231793 0 4.0372380865 -4.0669916041 -2.2172718965 0 3.8132386852 -2.5109270804 -1.2399573953 Gaussian 16 12-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=n-Octanol) 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/octanol/CONF275/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF275 octanol 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 2364.9978044153 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 -0.0589757973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.368088 0.000000 2.249975 4.601734 0.000000 4.732824 3.543896 5.744033 0.000000 2.835156 2.974220 3.462653 2.288868 0.000000 3.820100 4.343222 5.112981 2.287620 2.371155 0.000000 4.443345 5.773379 6.060004 4.375153 4.287590 2.219057 0.000000 2.369569 3.995027 2.433710 3.624469 1.477113 2.876940 4.289817 0.000000 3.718272 5.148037 2.829190 4.386531 2.507371 3.926968 5.416907 1.534568 0.000000 3.464629 2.439031 3.695929 2.760697 1.479787 3.717866 5.680361 2.523844 3.120980 0.000000 1.330075 3.828218 1.212627 4.709012 2.477287 3.953168 4.937152 1.535699 2.548662 3.035509 0.000000 3.688081 3.380946 4.717888 1.222342 1.356943 1.434100 3.600489 2.510954 3.469199 2.421927 3.629968 0.000000 4.910768 5.881606 4.346725 4.114618 2.989966 3.815341 5.446539 2.544411 1.528331 3.693114 3.912308 3.432268 0.000000 3.150906 1.371308 3.696756 3.662457 2.465080 4.473121 6.128047 3.302405 4.181230 1.489218 3.130334 3.340340 5.036126 0.000000 1.461620 3.912586 2.709858 6.022951 4.195935 5.193490 5.528599 3.743473 4.936680 4.534691 2.389033 5.062115 6.253147 3.811385 0.000000 2.396658 4.080602 4.182927 6.314719 4.915497 5.416088 5.369758 4.740634 6.113709 5.331493 3.643861 5.464063 7.279603 4.467292 1.514160 0.000000 3.509542 2.234533 3.622508 5.019583 3.619088 5.694368 7.184056 4.087967 4.812844 2.615627 3.458546 4.642666 5.891102 1.359741 3.689926 4.473895 0.000000 3.014365 5.152452 4.889963 6.688288 5.439596 5.315618 4.648850 5.113242 6.505055 6.194856 4.239303 5.758778 7.534820 5.594546 2.550140 1.538281 5.820622 0.000000 5.139525 5.610037 6.322318 2.909093 3.586238 1.387470 2.259412 4.002521 4.756411 4.877200 5.208378 2.494887 4.238512 5.767414 6.502557 6.656326 7.026678 6.360400 0.000000 3.320666 4.531002 4.985759 3.451698 3.060261 1.377298 1.310329 3.185053 4.470703 4.418090 3.808583 2.524632 4.692220 4.822025 4.522349 4.520157 5.881391 4.139596 2.221302 0.000000 3.922252 2.236094 4.554111 5.663414 4.547624 6.279632 7.512897 5.092427 6.044188 3.720823 4.306754 5.359146 7.122874 2.242320 3.716294 4.061641 1.436743 5.523327 7.625997 6.261462 0.000000 3.815262 1.369062 5.027721 4.894354 4.204077 5.541162 6.698772 4.999367 6.159485 3.598376 4.453423 4.703137 7.064912 2.204933 3.839026 3.803185 2.235881 5.099762 6.832147 5.500363 1.357383 0.000000 5.404694 6.334098 6.782996 4.111542 4.522662 2.189871 1.386648 4.682076 5.552410 5.904073 5.666516 3.572044 5.193383 6.614376 6.637804 6.603942 7.797290 6.000363 1.364145 2.152410 8.261365 7.423081 0.000000 4.340063 5.807076 6.340280 7.347128 6.479307 6.040905 5.094209 6.369390 7.824977 7.210204 5.624057 6.570447 8.743735 6.523003 3.879926 2.524620 6.794100 1.501292 6.950090 4.810386 6.254910 5.624330 6.442352 0.000000 5.017922 6.165921 7.148084 7.197564 6.708463 5.822258 4.592107 6.744825 8.227730 7.560218 6.276779 6.526466 8.948082 7.016310 4.879078 3.587819 7.498207 2.515968 6.524476 4.572358 6.992763 6.153920 5.869484 1.332719 0.000000 2.577807 4.595915 3.068874 3.804938 2.085730 2.378268 3.391529 1.088614 2.132854 3.421895 2.106622 2.599932 2.772040 4.154307 3.974502 4.775862 5.001071 4.810814 3.363470 2.462745 5.853634 5.601898 3.821610 6.014686 6.260274 0.000000 4.035198 5.054652 2.757627 4.730226 2.834330 4.708134 6.344720 2.173503 1.092598 2.895796 2.787083 3.970747 2.169649 3.887022 5.090753 6.369463 4.318654 6.985719 5.620614 5.296069 5.666173 5.975884 6.506195 8.325647 8.828041 3.046449 0.000000 3.929265 5.943809 2.720563 5.359091 3.414311 4.549762 5.673416 2.125129 1.093372 4.101424 2.720641 4.349745 2.164231 4.990752 5.001921 6.252429 5.458209 6.516178 5.310427 4.860047 6.643315 6.843839 5.904167 7.908492 8.380577 2.405236 1.747711 0.000000 4.433664 2.746098 4.773269 2.297155 2.090194 3.901337 6.013026 3.368107 3.821125 1.088985 4.085321 2.472507 4.010388 2.134497 5.517642 6.169261 3.299610 6.997105 4.876080 4.820942 4.269066 3.977146 6.036360 7.887070 8.104270 4.143580 3.606644 4.879118 0.000000 3.844844 3.334276 3.397040 3.620082 2.108614 4.439687 6.382564 2.614238 2.689256 1.088813 3.065256 3.223426 3.377690 2.105484 4.839819 5.869811 2.766997 6.771507 5.533803 5.147565 4.108283 4.309151 6.575280 7.913938 8.366084 3.652330 2.126050 3.635676 1.759626 0.000000 5.155308 5.460584 4.829285 3.367194 2.723188 3.645648 5.572878 2.851859 2.183192 3.213618 4.278320 2.967333 1.093669 4.672253 6.528793 7.459124 5.653160 7.815950 4.048557 4.747931 6.868626 6.719833 5.203950 8.932239 9.068645 3.215751 2.529099 3.082474 3.257729 3.011873 0.000000 5.818062 6.820673 4.920310 5.078883 4.013400 4.878838 6.429822 3.489186 2.165871 4.521569 4.707226 4.492569 1.093082 5.867890 7.089568 8.209095 6.606037 8.480109 5.181129 5.745246 7.913958 7.970414 6.109087 9.736389 9.978296 3.741957 2.511858 2.486006 4.793021 4.008662 1.764850 0.000000 5.035431 6.264103 4.793154 4.171756 3.290319 3.380769 4.731779 2.782196 2.179405 4.316697 4.208023 3.415789 1.094818 5.604846 6.425832 7.318177 6.551363 7.351193 3.547882 4.195469 7.674431 7.474534 4.367206 8.493419 8.578265 2.565973 3.084415 2.537001 4.615206 4.213372 1.769573 1.768433 0.000000 2.073069 3.643151 2.697285 6.209635 4.359895 5.758092 6.391844 4.054803 5.102625 4.332984 2.651527 5.362833 6.477819 3.386992 1.090847 2.171942 2.916886 3.501453 7.119833 5.282631 2.901346 3.355560 7.414330 4.689819 5.716347 4.537765 5.022400 5.256065 5.313956 4.536986 6.669487 7.257954 6.820198 0.000000 2.082765 4.959320 2.651071 6.814521 4.847410 5.757875 5.884112 4.084379 5.091121 5.287872 2.656741 5.762220 6.470731 4.716633 1.092767 2.176874 4.514873 2.757582 6.993472 5.009596 4.650221 4.903454 7.023318 4.184026 5.259456 4.207767 5.287525 4.917842 6.322151 5.439025 6.911208 7.215680 6.600763 1.778702 0.000000 2.571700 3.257931 4.556942 5.654591 4.557515 5.034914 5.196419 4.718535 6.166382 4.870497 3.844755 4.959616 7.212537 3.918599 2.135465 1.094801 4.082683 2.176225 6.287435 4.266324 3.527780 2.966538 6.341731 2.751094 3.531677 4.819919 6.391797 6.488541 5.577449 5.561602 7.232349 8.197292 7.275871 2.521184 3.062424 0.000000 3.330653 4.701358 4.798124 7.281433 5.875228 6.498276 6.421608 5.695894 6.999571 6.126421 4.469795 6.481723 8.239149 5.094978 2.119011 1.095553 4.844793 2.169345 7.743620 5.607259 4.203622 4.118237 7.676302 2.790221 4.012833 5.802248 7.156312 7.096993 6.966334 6.607697 8.422489 9.132707 8.333567 2.421041 2.558731 1.759266 0.000000 3.942875 3.273977 3.397032 5.678574 4.067624 6.305023 7.832574 4.276839 4.693811 3.018999 3.579533 5.242651 5.856263 2.174988 4.061250 5.087669 1.079000 6.424931 7.615414 6.534855 2.262712 3.283734 8.417106 7.520529 8.308186 5.275144 4.009854 5.243702 3.753643 2.757092 5.709949 6.423607 6.629255 3.200123 4.685252 4.881530 5.396041 0.000000 3.458987 6.016213 4.943838 7.534363 6.082637 6.036662 5.259747 5.514435 6.771543 6.853743 4.507773 6.522057 7.882565 6.290707 2.790025 2.151629 6.382559 1.098131 7.044068 4.844873 6.155742 5.922398 6.618039 2.133200 3.213377 5.182511 7.253738 6.607649 7.736787 7.300482 8.294023 8.751470 7.689743 3.751730 2.556043 3.065591 2.472493 6.844691 0.000000 2.674513 4.995411 4.636742 5.957292 4.775648 4.367705 3.593157 4.418555 5.820738 5.734212 3.814135 4.974319 6.717884 5.382255 2.771169 2.172215 5.831072 1.093248 5.344528 3.131558 5.748744 5.233750 4.944168 2.135579 2.639020 3.954354 6.427831 5.848878 6.498710 6.333380 7.013575 7.682118 6.435605 3.806963 3.000945 2.559776 3.073585 6.440157 1.760361 0.000000 5.917067 6.041666 6.888767 2.844639 3.926191 2.156715 3.320466 4.475107 4.967881 5.052657 5.830059 2.778621 4.150356 6.112849 7.324698 7.564593 7.416061 7.372329 1.076998 3.244968 8.110130 7.338784 2.240920 7.977133 7.548504 3.988495 5.761092 5.612005 4.856949 5.641967 3.783059 4.984419 3.504336 7.850390 7.840198 7.143924 8.646007 7.960290 8.064249 6.373741 0.000000 2.416043 3.961723 4.345217 3.826557 2.971349 2.147613 2.140820 2.993791 4.451975 4.180606 3.180022 2.832786 5.006930 4.287135 3.497420 3.445368 5.192424 3.170088 3.246650 1.077602 5.457150 4.756371 3.206747 3.971756 3.967394 2.455530 5.159381 4.792694 4.755017 4.908000 5.110587 6.061124 4.684203 4.289738 4.039379 3.238570 4.535020 5.865544 3.922543 2.235228 4.220407 0.000000 4.634439 3.276976 5.116109 6.740252 5.576204 7.295778 8.408204 5.999583 6.904347 4.746296 5.047407 6.421716 8.063901 3.289328 4.114712 4.383835 2.261215 5.909249 8.652947 7.184489 1.079181 2.177641 9.230663 6.571956 7.423685 6.753619 6.470346 7.417031 5.303785 5.025776 7.859183 8.812439 8.636619 3.180198 4.940034 3.975029 4.252028 2.750710 6.443193 6.304598 9.168020 6.314804 0.000000 4.425400 2.080844 5.909805 5.326932 4.943304 5.911201 6.839454 5.784290 7.045741 4.494752 5.258971 5.222368 7.891084 3.199782 4.337397 3.912759 3.306592 5.096992 7.131869 5.748546 2.242864 1.077987 7.608315 5.328471 5.754552 6.253961 6.950638 7.718576 4.763617 5.297600 7.523741 8.843754 8.206302 3.989244 5.410127 2.939621 4.125780 4.339072 5.998202 5.318557 7.681656 5.008722 2.744265 0.000000 6.417232 7.385730 7.757902 5.027001 5.570330 3.245871 2.157908 5.676755 6.438513 6.947915 6.671800 4.591798 5.952624 7.688241 7.611627 7.520310 8.876254 6.781976 2.198805 3.176120 9.327566 8.463058 1.079042 7.111199 6.413749 4.770663 7.427125 6.719110 7.034509 7.595576 5.993007 6.779988 5.031348 8.429427 7.938296 7.289102 8.574906 9.490373 7.344580 5.727172 2.761513 4.194455 10.290696 8.601121 0.000000 5.017187 6.309337 6.892608 8.216405 7.301098 7.048582 6.181931 7.196832 8.634148 7.892157 6.301668 7.475367 9.639581 7.046576 4.277883 2.850934 7.142346 2.205926 8.001820 5.856813 6.433563 5.896197 7.525143 1.090169 2.092602 6.932945 9.050792 8.700333 8.586308 8.568168 9.823711 10.616702 9.452677 4.939265 4.534756 3.133666 2.680081 7.846923 2.550629 3.088950 9.015639 4.974119 6.576822 5.513186 8.193536 0.000000 6.050642 6.898040 8.195939 7.957837 7.654934 6.687425 5.398362 7.779555 9.274234 8.456902 7.326899 7.389815 9.956306 7.856172 5.847379 4.469449 8.323612 3.504256 7.300309 5.481012 7.695093 6.793286 6.595864 2.114650 1.085804 7.300746 9.864788 9.453653 8.936247 9.306212 10.030655 10.998670 9.570726 6.619995 6.244636 4.332870 4.732612 9.175967 4.124087 3.721957 8.296469 4.953025 8.064429 6.250167 7.046038 2.432517 0.000000 4.800034 6.001285 6.941992 6.504377 6.153547 4.973143 3.569978 6.207871 7.665884 7.147903 5.968016 5.827974 8.243690 6.806606 4.976887 3.898592 7.459763 2.781301 5.550980 3.705965 7.129274 6.230273 4.820498 2.115490 1.087233 5.614341 8.353591 7.843664 7.638987 7.971433 8.356522 9.278689 7.789136 5.876419 5.373330 3.774235 4.560056 8.269765 3.527788 2.449438 6.581311 3.284931 7.698442 5.924353 5.332035 3.073517 1.851123 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362855 0.2148843 0.1559136 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= 1.22D-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= 713 713 713 713 713 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29069981958 -1165.29069982 1 1.160425796744e+03 -7.446021406157e+03 2.755363070098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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 4.9279 251.59 0.0548 0.000 92 93 0.69831 -1165.10960151 2 Singlet-A 5.1214 242.09 0.0242 0.000 92 94 0.69102 92 95 -0.12064 3 Singlet-A 5.1871 239.03 0.0413 0.000 91 93 0.68626 4 Singlet-A 5.5358 223.97 0.0043 0.000 85 94 0.25806 85 95 -0.10759 89 93 -0.27362 89 94 0.48140 89 95 -0.12989 91 94 -0.25413 5 Singlet-A 5.5496 223.41 0.0162 0.000 89 94 0.22216 91 94 0.64133 6 Singlet-A 5.6353 220.01 0.0167 0.000 83 93 -0.13914 87 93 0.11204 88 93 0.63047 88 94 0.14763 7 Singlet-A 5.7693 214.90 0.1203 0.000 89 93 -0.28022 89 94 -0.11519 90 93 0.30236 92 95 0.45880 92 97 0.22626 8 Singlet-A 5.7756 214.67 0.0253 0.000 89 93 0.13985 90 93 0.63786 92 95 -0.21721 92 97 -0.10977 9 Singlet-A 5.8411 212.26 0.0410 0.000 89 93 0.23000 92 95 -0.19172 92 96 -0.14151 92 97 0.55192 92 98 0.12785 92 99 -0.15482 92 100 -0.10909 10 Singlet-A 5.9270 209.18 0.0874 0.000 89 93 0.44877 89 94 0.16695 92 95 0.39508 92 96 0.26344 PT70123.600S Wed Jan 12 06:58:02 2022 GINC-CIBELES2-329 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF275 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2906998 RMSD=1.483e-09 PG=C01 [X(C18H23N3O4)] 0 -0.2690605812 -1.1912946926 0.9126535202 0 -1.6823834788 -0.2179459877 -1.9854711864 0 -1.6895596345 -0.7101104513 2.5898629666 0 0.098947781 2.8181112095 -1.5750873715 0 -0.6119252566 1.5244445775 0.1741993737 0 1.6968180044 1.8760378572 -0.236239962 0 3.6131559354 0.8016212989 0.0759961356 0 -0.3992432698 1.0822849371 1.5674417516 0 -1.0206309307 2.0388593043 2.5939609059 0 -2.0047272734 1.5396835383 -0.3254390414 0 -0.8810619522 -0.3637465496 1.7551012703 0 0.3309703017 2.1182963722 -0.6001284163 0 -0.5035966053 3.4691088506 2.4427761186 0 -2.4077856199 0.2315566448 -0.9120540831 0 -0.6577467088 -2.599926852 0.9444803708 0 0.1756275789 -3.3201049669 -0.0945143505 0 -3.3864917328 -0.6628402536 -0.6102540515 0 1.6650973843 -3.4145396418 0.2781368035 0 2.6960261081 2.8382524173 -0.2645139189 0 2.3158936972 0.6609098296 -0.0434701551 0 -3.2667602525 -1.7366611407 -1.5572511978 0 -2.2180195905 -1.4211758707 -2.3591865029 0 3.8601937859 2.1602290309 -0.0502930852 0 2.4779848708 -4.0885895036 -0.7889842409 0 3.491682172 -3.5284012792 -1.4483384383 0 0.673897109 1.0574911578 1.7486462472 0 -2.1110340111 2.0144421144 2.529194884 0 -0.7655652236 1.6482292621 3.5828049166 0 -2.0880037467 2.336560946 -1.0629620308 0 -2.6810101564 1.7736731202 0.4951726128 0 -0.7964243946 3.9051022807 1.4834670581 0 -0.9101452547 4.1052853199 3.2332356428 0 0.5885044831 3.5063358624 2.5102798917 0 -1.7241754589 -2.655475161 0.7217880849 0 -0.4827938009 -2.9830131292 1.9528331808 0 0.0555213508 -2.8125360971 -1.0570829844 0 -0.2414368924 -4.326393164 -0.2114643234 0 -4.0968598278 -0.5732385936 0.1969572759 0 1.749944586 -3.9837428848 1.2133914552 0 2.0673410367 -2.4173259271 0.4755099585 0 2.4722027104 3.8800491752 -0.4209978947 0 1.7563314488 -0.2596853588 -0.0185579453 0 -3.8749246897 -2.625900531 -1.6206594671 0 -1.7460526679 -1.908624574 -3.1968599618 0 4.8586176339 2.5630105255 0.0221606673 0 2.186206429 -5.1102446749 -1.0330231793 0 4.0372380865 -4.0669916041 -2.2172718965 0 3.8132386852 -2.5109270804 -1.2399573953 Gaussian 16 12-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=n-Octanol) 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/octanol/CONF275/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF275 octanol 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 2364.9978044153 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 -0.0589757973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.368088 0.000000 2.249975 4.601734 0.000000 4.732824 3.543896 5.744033 0.000000 2.835156 2.974220 3.462653 2.288868 0.000000 3.820100 4.343222 5.112981 2.287620 2.371155 0.000000 4.443345 5.773379 6.060004 4.375153 4.287590 2.219057 0.000000 2.369569 3.995027 2.433710 3.624469 1.477113 2.876940 4.289817 0.000000 3.718272 5.148037 2.829190 4.386531 2.507371 3.926968 5.416907 1.534568 0.000000 3.464629 2.439031 3.695929 2.760697 1.479787 3.717866 5.680361 2.523844 3.120980 0.000000 1.330075 3.828218 1.212627 4.709012 2.477287 3.953168 4.937152 1.535699 2.548662 3.035509 0.000000 3.688081 3.380946 4.717888 1.222342 1.356943 1.434100 3.600489 2.510954 3.469199 2.421927 3.629968 0.000000 4.910768 5.881606 4.346725 4.114618 2.989966 3.815341 5.446539 2.544411 1.528331 3.693114 3.912308 3.432268 0.000000 3.150906 1.371308 3.696756 3.662457 2.465080 4.473121 6.128047 3.302405 4.181230 1.489218 3.130334 3.340340 5.036126 0.000000 1.461620 3.912586 2.709858 6.022951 4.195935 5.193490 5.528599 3.743473 4.936680 4.534691 2.389033 5.062115 6.253147 3.811385 0.000000 2.396658 4.080602 4.182927 6.314719 4.915497 5.416088 5.369758 4.740634 6.113709 5.331493 3.643861 5.464063 7.279603 4.467292 1.514160 0.000000 3.509542 2.234533 3.622508 5.019583 3.619088 5.694368 7.184056 4.087967 4.812844 2.615627 3.458546 4.642666 5.891102 1.359741 3.689926 4.473895 0.000000 3.014365 5.152452 4.889963 6.688288 5.439596 5.315618 4.648850 5.113242 6.505055 6.194856 4.239303 5.758778 7.534820 5.594546 2.550140 1.538281 5.820622 0.000000 5.139525 5.610037 6.322318 2.909093 3.586238 1.387470 2.259412 4.002521 4.756411 4.877200 5.208378 2.494887 4.238512 5.767414 6.502557 6.656326 7.026678 6.360400 0.000000 3.320666 4.531002 4.985759 3.451698 3.060261 1.377298 1.310329 3.185053 4.470703 4.418090 3.808583 2.524632 4.692220 4.822025 4.522349 4.520157 5.881391 4.139596 2.221302 0.000000 3.922252 2.236094 4.554111 5.663414 4.547624 6.279632 7.512897 5.092427 6.044188 3.720823 4.306754 5.359146 7.122874 2.242320 3.716294 4.061641 1.436743 5.523327 7.625997 6.261462 0.000000 3.815262 1.369062 5.027721 4.894354 4.204077 5.541162 6.698772 4.999367 6.159485 3.598376 4.453423 4.703137 7.064912 2.204933 3.839026 3.803185 2.235881 5.099762 6.832147 5.500363 1.357383 0.000000 5.404694 6.334098 6.782996 4.111542 4.522662 2.189871 1.386648 4.682076 5.552410 5.904073 5.666516 3.572044 5.193383 6.614376 6.637804 6.603942 7.797290 6.000363 1.364145 2.152410 8.261365 7.423081 0.000000 4.340063 5.807076 6.340280 7.347128 6.479307 6.040905 5.094209 6.369390 7.824977 7.210204 5.624057 6.570447 8.743735 6.523003 3.879926 2.524620 6.794100 1.501292 6.950090 4.810386 6.254910 5.624330 6.442352 0.000000 5.017922 6.165921 7.148084 7.197564 6.708463 5.822258 4.592107 6.744825 8.227730 7.560218 6.276779 6.526466 8.948082 7.016310 4.879078 3.587819 7.498207 2.515968 6.524476 4.572358 6.992763 6.153920 5.869484 1.332719 0.000000 2.577807 4.595915 3.068874 3.804938 2.085730 2.378268 3.391529 1.088614 2.132854 3.421895 2.106622 2.599932 2.772040 4.154307 3.974502 4.775862 5.001071 4.810814 3.363470 2.462745 5.853634 5.601898 3.821610 6.014686 6.260274 0.000000 4.035198 5.054652 2.757627 4.730226 2.834330 4.708134 6.344720 2.173503 1.092598 2.895796 2.787083 3.970747 2.169649 3.887022 5.090753 6.369463 4.318654 6.985719 5.620614 5.296069 5.666173 5.975884 6.506195 8.325647 8.828041 3.046449 0.000000 3.929265 5.943809 2.720563 5.359091 3.414311 4.549762 5.673416 2.125129 1.093372 4.101424 2.720641 4.349745 2.164231 4.990752 5.001921 6.252429 5.458209 6.516178 5.310427 4.860047 6.643315 6.843839 5.904167 7.908492 8.380577 2.405236 1.747711 0.000000 4.433664 2.746098 4.773269 2.297155 2.090194 3.901337 6.013026 3.368107 3.821125 1.088985 4.085321 2.472507 4.010388 2.134497 5.517642 6.169261 3.299610 6.997105 4.876080 4.820942 4.269066 3.977146 6.036360 7.887070 8.104270 4.143580 3.606644 4.879118 0.000000 3.844844 3.334276 3.397040 3.620082 2.108614 4.439687 6.382564 2.614238 2.689256 1.088813 3.065256 3.223426 3.377690 2.105484 4.839819 5.869811 2.766997 6.771507 5.533803 5.147565 4.108283 4.309151 6.575280 7.913938 8.366084 3.652330 2.126050 3.635676 1.759626 0.000000 5.155308 5.460584 4.829285 3.367194 2.723188 3.645648 5.572878 2.851859 2.183192 3.213618 4.278320 2.967333 1.093669 4.672253 6.528793 7.459124 5.653160 7.815950 4.048557 4.747931 6.868626 6.719833 5.203950 8.932239 9.068645 3.215751 2.529099 3.082474 3.257729 3.011873 0.000000 5.818062 6.820673 4.920310 5.078883 4.013400 4.878838 6.429822 3.489186 2.165871 4.521569 4.707226 4.492569 1.093082 5.867890 7.089568 8.209095 6.606037 8.480109 5.181129 5.745246 7.913958 7.970414 6.109087 9.736389 9.978296 3.741957 2.511858 2.486006 4.793021 4.008662 1.764850 0.000000 5.035431 6.264103 4.793154 4.171756 3.290319 3.380769 4.731779 2.782196 2.179405 4.316697 4.208023 3.415789 1.094818 5.604846 6.425832 7.318177 6.551363 7.351193 3.547882 4.195469 7.674431 7.474534 4.367206 8.493419 8.578265 2.565973 3.084415 2.537001 4.615206 4.213372 1.769573 1.768433 0.000000 2.073069 3.643151 2.697285 6.209635 4.359895 5.758092 6.391844 4.054803 5.102625 4.332984 2.651527 5.362833 6.477819 3.386992 1.090847 2.171942 2.916886 3.501453 7.119833 5.282631 2.901346 3.355560 7.414330 4.689819 5.716347 4.537765 5.022400 5.256065 5.313956 4.536986 6.669487 7.257954 6.820198 0.000000 2.082765 4.959320 2.651071 6.814521 4.847410 5.757875 5.884112 4.084379 5.091121 5.287872 2.656741 5.762220 6.470731 4.716633 1.092767 2.176874 4.514873 2.757582 6.993472 5.009596 4.650221 4.903454 7.023318 4.184026 5.259456 4.207767 5.287525 4.917842 6.322151 5.439025 6.911208 7.215680 6.600763 1.778702 0.000000 2.571700 3.257931 4.556942 5.654591 4.557515 5.034914 5.196419 4.718535 6.166382 4.870497 3.844755 4.959616 7.212537 3.918599 2.135465 1.094801 4.082683 2.176225 6.287435 4.266324 3.527780 2.966538 6.341731 2.751094 3.531677 4.819919 6.391797 6.488541 5.577449 5.561602 7.232349 8.197292 7.275871 2.521184 3.062424 0.000000 3.330653 4.701358 4.798124 7.281433 5.875228 6.498276 6.421608 5.695894 6.999571 6.126421 4.469795 6.481723 8.239149 5.094978 2.119011 1.095553 4.844793 2.169345 7.743620 5.607259 4.203622 4.118237 7.676302 2.790221 4.012833 5.802248 7.156312 7.096993 6.966334 6.607697 8.422489 9.132707 8.333567 2.421041 2.558731 1.759266 0.000000 3.942875 3.273977 3.397032 5.678574 4.067624 6.305023 7.832574 4.276839 4.693811 3.018999 3.579533 5.242651 5.856263 2.174988 4.061250 5.087669 1.079000 6.424931 7.615414 6.534855 2.262712 3.283734 8.417106 7.520529 8.308186 5.275144 4.009854 5.243702 3.753643 2.757092 5.709949 6.423607 6.629255 3.200123 4.685252 4.881530 5.396041 0.000000 3.458987 6.016213 4.943838 7.534363 6.082637 6.036662 5.259747 5.514435 6.771543 6.853743 4.507773 6.522057 7.882565 6.290707 2.790025 2.151629 6.382559 1.098131 7.044068 4.844873 6.155742 5.922398 6.618039 2.133200 3.213377 5.182511 7.253738 6.607649 7.736787 7.300482 8.294023 8.751470 7.689743 3.751730 2.556043 3.065591 2.472493 6.844691 0.000000 2.674513 4.995411 4.636742 5.957292 4.775648 4.367705 3.593157 4.418555 5.820738 5.734212 3.814135 4.974319 6.717884 5.382255 2.771169 2.172215 5.831072 1.093248 5.344528 3.131558 5.748744 5.233750 4.944168 2.135579 2.639020 3.954354 6.427831 5.848878 6.498710 6.333380 7.013575 7.682118 6.435605 3.806963 3.000945 2.559776 3.073585 6.440157 1.760361 0.000000 5.917067 6.041666 6.888767 2.844639 3.926191 2.156715 3.320466 4.475107 4.967881 5.052657 5.830059 2.778621 4.150356 6.112849 7.324698 7.564593 7.416061 7.372329 1.076998 3.244968 8.110130 7.338784 2.240920 7.977133 7.548504 3.988495 5.761092 5.612005 4.856949 5.641967 3.783059 4.984419 3.504336 7.850390 7.840198 7.143924 8.646007 7.960290 8.064249 6.373741 0.000000 2.416043 3.961723 4.345217 3.826557 2.971349 2.147613 2.140820 2.993791 4.451975 4.180606 3.180022 2.832786 5.006930 4.287135 3.497420 3.445368 5.192424 3.170088 3.246650 1.077602 5.457150 4.756371 3.206747 3.971756 3.967394 2.455530 5.159381 4.792694 4.755017 4.908000 5.110587 6.061124 4.684203 4.289738 4.039379 3.238570 4.535020 5.865544 3.922543 2.235228 4.220407 0.000000 4.634439 3.276976 5.116109 6.740252 5.576204 7.295778 8.408204 5.999583 6.904347 4.746296 5.047407 6.421716 8.063901 3.289328 4.114712 4.383835 2.261215 5.909249 8.652947 7.184489 1.079181 2.177641 9.230663 6.571956 7.423685 6.753619 6.470346 7.417031 5.303785 5.025776 7.859183 8.812439 8.636619 3.180198 4.940034 3.975029 4.252028 2.750710 6.443193 6.304598 9.168020 6.314804 0.000000 4.425400 2.080844 5.909805 5.326932 4.943304 5.911201 6.839454 5.784290 7.045741 4.494752 5.258971 5.222368 7.891084 3.199782 4.337397 3.912759 3.306592 5.096992 7.131869 5.748546 2.242864 1.077987 7.608315 5.328471 5.754552 6.253961 6.950638 7.718576 4.763617 5.297600 7.523741 8.843754 8.206302 3.989244 5.410127 2.939621 4.125780 4.339072 5.998202 5.318557 7.681656 5.008722 2.744265 0.000000 6.417232 7.385730 7.757902 5.027001 5.570330 3.245871 2.157908 5.676755 6.438513 6.947915 6.671800 4.591798 5.952624 7.688241 7.611627 7.520310 8.876254 6.781976 2.198805 3.176120 9.327566 8.463058 1.079042 7.111199 6.413749 4.770663 7.427125 6.719110 7.034509 7.595576 5.993007 6.779988 5.031348 8.429427 7.938296 7.289102 8.574906 9.490373 7.344580 5.727172 2.761513 4.194455 10.290696 8.601121 0.000000 5.017187 6.309337 6.892608 8.216405 7.301098 7.048582 6.181931 7.196832 8.634148 7.892157 6.301668 7.475367 9.639581 7.046576 4.277883 2.850934 7.142346 2.205926 8.001820 5.856813 6.433563 5.896197 7.525143 1.090169 2.092602 6.932945 9.050792 8.700333 8.586308 8.568168 9.823711 10.616702 9.452677 4.939265 4.534756 3.133666 2.680081 7.846923 2.550629 3.088950 9.015639 4.974119 6.576822 5.513186 8.193536 0.000000 6.050642 6.898040 8.195939 7.957837 7.654934 6.687425 5.398362 7.779555 9.274234 8.456902 7.326899 7.389815 9.956306 7.856172 5.847379 4.469449 8.323612 3.504256 7.300309 5.481012 7.695093 6.793286 6.595864 2.114650 1.085804 7.300746 9.864788 9.453653 8.936247 9.306212 10.030655 10.998670 9.570726 6.619995 6.244636 4.332870 4.732612 9.175967 4.124087 3.721957 8.296469 4.953025 8.064429 6.250167 7.046038 2.432517 0.000000 4.800034 6.001285 6.941992 6.504377 6.153547 4.973143 3.569978 6.207871 7.665884 7.147903 5.968016 5.827974 8.243690 6.806606 4.976887 3.898592 7.459763 2.781301 5.550980 3.705965 7.129274 6.230273 4.820498 2.115490 1.087233 5.614341 8.353591 7.843664 7.638987 7.971433 8.356522 9.278689 7.789136 5.876419 5.373330 3.774235 4.560056 8.269765 3.527788 2.449438 6.581311 3.284931 7.698442 5.924353 5.332035 3.073517 1.851123 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2362855 0.2148843 0.1559136 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= 1.57D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.47D-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= 1326 1326 1326 1326 1326 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29705678085 -1165.36966088092 -0.072604100067 -1165.36968393478 -0.000023053860 -1165.36997315498 -0.000289220199 -1165.37001826275 -0.000045107773 -1165.37002384017 -0.000005577427 -1165.37002420326 -0.000000363085 -1165.37002423753 -0.000000034272 -1165.37002424047 -0.000000002933 -1165.37002424074 -0.000000000275 -1165.37002424066 0.000000000076 -1165.37002424 11 1.160078609245e+03 -7.446094804361e+03 2.755704331379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4950923584 LenY= 4949148028 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. PT56908.200S Wed Jan 12 07:32:00 2022 GINC-CIBELES2-329 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF275 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3700242 RMSD=3.114e-09 Dipole=-1.6095826,-0.6632737,0.9229584 Quadrupole=-5.9667539,12.392628,-6.4258741,4.4330179,3.051799,11.9473336 PG=C01 [X(C18H23N3O4)] 0 -0.2690605812 -1.1912946926 0.9126535202 0 -1.6823834788 -0.2179459877 -1.9854711864 0 -1.6895596345 -0.7101104513 2.5898629666 0 0.098947781 2.8181112095 -1.5750873715 0 -0.6119252566 1.5244445775 0.1741993737 0 1.6968180044 1.8760378572 -0.236239962 0 3.6131559354 0.8016212989 0.0759961356 0 -0.3992432698 1.0822849371 1.5674417516 0 -1.0206309307 2.0388593043 2.5939609059 0 -2.0047272734 1.5396835383 -0.3254390414 0 -0.8810619522 -0.3637465496 1.7551012703 0 0.3309703017 2.1182963722 -0.6001284163 0 -0.5035966053 3.4691088506 2.4427761186 0 -2.4077856199 0.2315566448 -0.9120540831 0 -0.6577467088 -2.599926852 0.9444803708 0 0.1756275789 -3.3201049669 -0.0945143505 0 -3.3864917328 -0.6628402536 -0.6102540515 0 1.6650973843 -3.4145396418 0.2781368035 0 2.6960261081 2.8382524173 -0.2645139189 0 2.3158936972 0.6609098296 -0.0434701551 0 -3.2667602525 -1.7366611407 -1.5572511978 0 -2.2180195905 -1.4211758707 -2.3591865029 0 3.8601937859 2.1602290309 -0.0502930852 0 2.4779848708 -4.0885895036 -0.7889842409 0 3.491682172 -3.5284012792 -1.4483384383 0 0.673897109 1.0574911578 1.7486462472 0 -2.1110340111 2.0144421144 2.529194884 0 -0.7655652236 1.6482292621 3.5828049166 0 -2.0880037467 2.336560946 -1.0629620308 0 -2.6810101564 1.7736731202 0.4951726128 0 -0.7964243946 3.9051022807 1.4834670581 0 -0.9101452547 4.1052853199 3.2332356428 0 0.5885044831 3.5063358624 2.5102798917 0 -1.7241754589 -2.655475161 0.7217880849 0 -0.4827938009 -2.9830131292 1.9528331808 0 0.0555213508 -2.8125360971 -1.0570829844 0 -0.2414368924 -4.326393164 -0.2114643234 0 -4.0968598278 -0.5732385936 0.1969572759 0 1.749944586 -3.9837428848 1.2133914552 0 2.0673410367 -2.4173259271 0.4755099585 0 2.4722027104 3.8800491752 -0.4209978947 0 1.7563314488 -0.2596853588 -0.0185579453 0 -3.8749246897 -2.625900531 -1.6206594671 0 -1.7460526679 -1.908624574 -3.1968599618 0 4.8586176339 2.5630105255 0.0221606673 0 2.186206429 -5.1102446749 -1.0330231793 0 4.0372380865 -4.0669916041 -2.2172718965 0 3.8132386852 -2.5109270804 -1.2399573953