Gaussian 16 GINC-CIBELES2-338 PAULAPLA Optimization pefurazoate CONF86 octanol EM64L-G16RevC.01 11-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-3048773/Gau-30918.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048773/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF86/opt-b #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 CONF86 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 1.321 1.436 1.354 1.3454 1.2029 1.2104 1.4641 1.4639 1.3553 1.4154 1.3781 1.3632 1.2977 1.3713 1.5225 1.5309 1.0918 1.5203 1.0906 1.0908 1.49 1.0872 1.09 1.0899 1.0914 1.091 1.3565 1.5119 1.0928 1.0919 1.522 1.093 1.0937 1.4258 1.0777 1.4961 1.0942 1.096 1.3576 1.0767 1.0795 1.3534 1.0781 1.0784 1.0786 1.3285 1.0865 1.0828 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.7898 107.8648 116.4007 122.0389 116.4624 128.8192 124.2382 106.8415 105.8231 113.3529 110.2643 108.5438 112.938 106.5555 104.6511 112.556 111.6511 107.0044 110.5923 108.9936 105.7125 114.1788 108.1524 108.333 110.1506 109.638 106.053 124.5931 110.2615 125.0213 125.1035 118.985 115.8821 110.3106 111.4515 112.7355 107.2162 107.1804 107.692 117.3392 109.4816 133.1571 107.7493 109.7003 109.291 111.5832 110.3993 108.0992 113.7623 107.1628 108.7415 109.6582 111.0323 106.1356 106.4652 126.1274 127.4074 115.5687 110.6785 109.3721 107.5494 108.4647 104.6189 105.224 122.8894 131.8147 111.575 122.2781 126.1375 105.9417 127.5117 126.5457 110.2434 116.7706 132.9825 110.5242 121.9112 127.5628 126.9741 114.6675 118.3554 120.7986 123.15 116.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.1844 175.933 -176.1329 62.2082 -56.1468 -177.9203 0.5983 -0.4586 -179.8593 -51.3716 76.3574 -169.5487 154.7901 -77.4808 36.613 -61.3101 175.6929 61.1603 94.0135 -28.9836 -143.5161 146.5788 -35.4223 -7.2444 170.7545 135.3546 -42.7739 -40.496 141.3755 -176.9191 0.3285 -0.5024 176.7452 177.6825 -3.3757 1.0593 -179.9988 -1.1389 179.9688 0.8038 -178.7369 -57.4582 67.6161 -177.1646 176.2164 -58.7092 56.5101 61.8651 -173.0605 -57.8413 51.7661 -132.1368 179.7234 -4.1795 -64.7807 111.3164 -179.4137 -60.4325 60.8113 54.9355 173.9167 -64.8394 -60.8673 58.1139 179.3577 104.7337 -73.3517 -133.3607 48.5539 -17.0214 164.8932 -0.5 179.6035 177.696 -2.2005 -67.576 171.0467 56.7202 52.9055 -68.4718 177.2017 173.141 51.7637 -62.5628 173.2817 50.7432 -64.0073 -66.7413 170.7202 55.9696 50.2293 -72.3092 172.9403 0.2152 179.902 -179.89 -0.2031 -1.9979 178.6539 122.1879 -57.1603 -125.1886 55.4631 -0.1695 179.3386 -177.0682 2.44 0.1483 179.4168 -179.5425 -0.274 -179.575 0.9508 -0.248 -179.7223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2418.0340665144 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= 1.07D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 141 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00152 0.00209 0.00235 0.00321 0.00399 0.00520 0.00686 0.00742 0.00799 0.00997 0.01279 0.01311 0.01633 0.01722 0.01909 0.02016 0.02056 0.02235 0.02376 0.02623 0.02773 0.02912 0.03000 0.03050 0.03194 0.03370 0.03641 0.03670 0.03894 0.04084 0.04213 0.04376 0.04790 0.04863 0.05067 0.05194 0.05336 0.05457 0.05544 0.05682 0.05783 0.06140 0.06763 0.07028 0.08233 0.08300 0.08681 0.09662 0.10256 0.11272 0.11346 0.11640 0.12099 0.12812 0.13113 0.13598 0.13979 0.14693 0.15269 0.15296 0.15570 0.15817 0.15929 0.15963 0.16004 0.16013 0.16076 0.16699 0.18128 0.19544 0.20441 0.21433 0.21635 0.21871 0.22013 0.22744 0.23206 0.23699 0.24146 0.24680 0.24894 0.25932 0.26693 0.27093 0.28868 0.29285 0.29881 0.30544 0.31282 0.32384 0.33143 0.33382 0.33445 0.33853 0.34045 0.34357 0.34434 0.34499 0.34526 0.34591 0.34753 0.34779 0.34871 0.34951 0.35101 0.35193 0.35279 0.35606 0.35675 0.35789 0.36175 0.36184 0.36251 0.36290 0.36750 0.36942 0.37335 0.39277 0.40502 0.41409 0.42974 0.44609 0.45193 0.46371 0.48284 0.50472 0.51131 0.51799 0.53624 0.54952 0.56926 0.60225 0.62203 0.65074 0.68264 0.93596 0.97568 -4.12709659e-06 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 2.50920 2.75747 2.59860 2.58444 2.29119 2.30790 2.79797 2.80531 2.56859 2.70771 2.62737 2.59499 2.47755 2.61913 2.89256 2.90855 2.06061 2.88775 2.06493 2.06338 2.81322 2.05479 2.05678 2.06583 2.06830 2.06638 2.56920 2.86431 2.06477 2.06209 2.89018 2.06976 2.06858 2.71295 2.03821 2.83945 2.07108 2.07529 2.57887 2.03523 2.03923 2.56620 2.03944 2.03715 2.03943 2.52031 2.05877 2.05153 2.05127 2.07786 1.87196 2.06361 2.14496 2.00808 2.25149 2.16047 1.86702 1.84643 1.98280 1.95374 1.87779 1.96233 1.87035 1.80359 1.96799 1.92540 1.85905 1.93886 1.91673 1.85040 1.99376 1.87653 1.88302 1.90464 1.92090 1.88144 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2.06209 2.89018 2.06976 2.06858 2.71295 2.03821 2.83945 2.07107 2.07528 2.57887 2.03523 2.03923 2.56620 2.03944 2.03715 2.03943 2.52031 2.05877 2.05153 2.05127 2.07786 1.87197 2.06359 2.14499 2.00809 2.25151 2.16044 1.86703 1.84643 1.98277 1.95373 1.87781 1.96231 1.87038 1.80359 1.96802 1.92536 1.85905 1.93886 1.91674 1.85040 1.99377 1.87655 1.88303 1.90461 1.92091 1.88143 2.17893 1.93283 2.16855 2.17550 2.07156 2.03599 1.92492 1.93826 1.95535 1.88107 1.88015 1.88136 2.03286 1.91262 2.33690 1.86218 1.87999 1.89585 1.96672 1.95051 1.90564 1.97339 1.87847 1.88971 1.92545 1.92840 1.86440 1.86210 2.19476 2.22617 2.02189 1.91579 1.90910 1.88430 1.89540 1.82721 1.83794 2.12845 2.31613 1.94433 2.12262 2.21592 1.85618 2.22330 2.20368 1.92186 2.02444 2.33685 1.92881 2.12417 2.23014 2.21816 1.99845 2.06651 2.11097 2.14139 2.03082 0.00254 3.06549 -2.89742 1.26990 -0.79211 -3.09888 0.00574 -0.00918 3.14071 -0.86895 1.37695 -2.93631 2.67569 -1.36160 0.60833 -1.32513 2.84171 0.81677 1.44440 -0.67194 -2.69688 2.68331 -0.47599 -0.06692 3.05696 2.25918 -0.86580 -0.77074 2.38746 -3.05486 0.05212 -0.01025 3.09672 3.07107 -0.09573 0.02014 3.13653 -0.02097 -3.13570 0.01419 -3.11594 -1.01158 1.16741 -3.11515 3.03010 -1.07410 0.92653 1.06005 -3.04415 -1.04352 0.62422 -2.59545 2.88086 -0.33881 -1.39146 1.67206 -3.10948 -1.02531 1.07956 1.00210 3.08628 -1.09204 -1.03928 1.04489 -3.13343 1.38590 -1.70736 -2.79653 0.39340 -0.73526 2.45467 -0.00039 -3.12395 3.09528 -0.02828 -1.08978 3.06240 1.05296 0.96995 -1.16106 3.11268 3.12347 0.99246 -1.01698 3.05948 0.92037 -1.07520 -1.11922 3.02485 1.02928 0.93841 -1.20070 3.08691 -0.00512 -3.14134 3.11801 -0.01820 -0.02182 3.13267 2.13384 -0.99486 -2.17749 0.97700 -0.00213 3.12712 -3.10376 0.02549 0.00884 3.14008 -3.13805 -0.00681 -3.13017 0.01014 -0.00192 3.13839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000029 0.000933 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.137764e-07 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 1.3278 1.4592 1.3751 1.3676 1.2124 1.2213 1.4806 1.4845 1.3592 1.4329 1.3903 1.3732 1.3111 1.386 1.5307 1.5391 1.0904 1.5281 1.0927 1.0919 1.4887 1.0873 1.0884 1.0932 1.0945 1.0935 1.3596 1.5157 1.0926 1.0912 1.5294 1.0953 1.0946 1.4356 1.0786 1.5026 1.096 1.0982 1.3647 1.077 1.0791 1.358 1.0792 1.078 1.0792 1.3337 1.0895 1.0856 1.0855 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 119.0528 107.2554 118.2359 122.897 115.0547 129.0007 123.786 106.9726 105.7926 113.606 111.9409 107.5892 112.4331 107.163 103.3383 112.7578 110.3172 106.5157 111.0884 109.8205 106.0199 114.234 107.5174 107.8892 109.1281 110.0593 107.7984 124.8436 110.7419 124.2498 124.6469 118.6935 116.652 110.2897 111.0549 112.0322 107.7776 107.7248 107.7941 116.4734 109.5858 133.8948 106.6956 107.7142 108.6244 112.6833 111.757 109.1855 113.0671 107.6276 108.2726 110.3208 110.4886 106.8232 106.69 125.7507 127.5502 115.8461 109.7667 109.3832 107.9622 108.598 104.6923 105.3063 121.9508 132.7047 111.4021 121.6155 126.9641 106.3516 127.3858 126.2618 110.1145 115.9914 133.8918 110.5125 121.7055 127.7782 127.0913 114.5022 118.4026 120.9497 122.6926 116.3576 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1421 175.6346 -166.0045 72.7671 -45.3773 -177.5503 0.3284 -0.5251 179.9504 -49.7951 78.888 -168.2437 153.3018 -78.0151 34.8532 -75.9202 162.8213 46.8005 82.7586 -38.4999 -154.5207 153.7334 -27.284 -3.8396 175.143 129.4458 -49.6 -44.1617 136.7924 -175.0354 2.9809 -0.5874 177.4289 175.9637 -5.4849 1.1541 179.7054 -1.2018 -179.6578 0.8131 -178.5312 -57.9594 66.8878 -178.4841 173.6094 -61.5435 53.0847 60.7342 -174.4187 -59.7905 35.7738 -148.7015 165.0725 -19.4028 -79.7145 95.8102 -178.1651 -58.75 61.8502 57.4096 176.8247 -62.5751 -59.5524 59.8627 -179.5371 79.4179 -97.8081 -160.218 22.5559 -42.1144 140.6595 -0.0218 -178.9896 177.3428 -1.6251 -62.4385 175.4637 60.3306 55.5733 -66.5246 178.3423 178.9614 56.8635 -58.2696 175.3045 52.7432 -61.5959 -64.1185 173.3201 58.981 53.7759 -68.7854 176.8755 -0.2938 -179.9864 178.6496 -1.043 -1.2457 179.4928 122.2639 -56.9976 -124.7566 55.9819 -0.1226 179.1716 -177.832 1.4622 0.5061 179.9128 -179.7969 -0.3901 -179.3472 0.5822 -0.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0631784725 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 3.942013 0.000000 2.235257 3.143515 0.000000 3.485262 4.710689 5.116067 0.000000 2.746407 3.376236 3.480838 2.277778 0.000000 3.164936 5.583361 4.782680 2.264626 2.348329 0.000000 4.382154 7.589919 6.160090 4.084638 4.493992 2.200763 0.000000 2.342922 3.463219 2.429867 3.545415 1.464128 2.854391 4.623596 0.000000 3.693481 3.483175 2.846582 4.769961 2.495748 4.144648 5.874560 1.522464 0.000000 3.565740 2.430299 3.868476 2.726334 1.463927 3.677816 5.859320 2.488542 2.962312 0.000000 1.320992 3.213575 1.202918 4.003021 2.457621 3.592541 5.067379 1.530884 2.545236 3.145000 0.000000 2.862818 4.416692 4.332519 1.210361 1.355255 1.415371 3.549591 2.466915 3.734193 2.397494 3.166866 0.000000 4.872624 4.556226 4.351524 5.103107 2.993732 4.332242 6.017993 2.530819 1.520333 3.459112 3.900199 4.073115 0.000000 3.328628 1.353983 3.372992 3.402375 2.479907 4.556756 6.603307 3.046764 3.554014 1.489985 2.958677 3.274568 4.483664 0.000000 1.436039 4.597950 2.708855 4.524769 4.127619 4.388569 5.207975 3.703750 4.914625 4.743987 2.373690 4.139797 6.207666 4.144049 0.000000 2.381538 5.757098 4.177808 4.509394 4.811992 4.438900 4.804879 4.686756 6.071681 5.519051 3.627225 4.383722 7.206010 5.046400 1.511878 0.000000 3.334039 2.213231 3.798069 3.506242 3.333223 4.950968 6.800442 3.920535 4.703031 2.612477 3.414717 3.701151 5.727589 1.356485 3.742200 4.422181 0.000000 2.987670 5.678062 4.934680 3.804057 4.738722 4.422040 5.031943 5.064727 6.496003 5.212810 4.234361 4.091767 7.510402 4.735363 2.541010 1.522016 3.882496 0.000000 4.058717 6.297266 5.274860 3.479075 2.993208 1.378080 2.242563 3.139658 4.079070 4.373959 4.182031 2.519479 3.900898 5.437800 5.327875 5.509572 6.053187 5.701681 0.000000 3.472088 6.536067 5.426172 2.871038 3.549433 1.363171 1.297733 3.918098 5.310420 4.813268 4.269844 2.456135 5.615831 5.466119 4.358320 3.973568 5.573723 3.971950 2.201333 0.000000 3.975186 2.214054 3.834696 4.906754 4.461914 6.165426 7.926524 4.707610 5.263416 3.707809 3.890892 4.998031 6.460646 2.229183 4.006624 4.876306 1.425782 4.547033 7.208072 6.743721 0.000000 4.272664 1.345416 3.436128 5.439579 4.427129 6.436144 8.306645 4.435153 4.600966 3.575828 3.752077 5.289229 5.810568 2.181993 4.507680 5.651783 2.219156 5.567674 7.280886 7.207023 1.353431 0.000000 4.680776 7.466580 6.078830 4.356988 4.226133 2.173672 1.371303 4.230939 5.222781 5.637874 5.019210 3.562464 5.097700 6.589580 5.740146 5.665916 7.052496 5.973307 1.357632 2.129566 8.181265 8.351804 0.000000 4.298338 7.069914 6.363169 4.415179 5.803923 5.000156 5.130434 6.259015 7.745316 6.346105 5.589414 4.891288 8.623687 6.027367 3.893164 2.553528 5.156322 1.496125 6.257822 4.215789 5.893220 6.985410 6.288344 0.000000 4.960023 8.154512 7.041026 5.346097 6.646832 5.474325 5.053357 6.949844 8.457589 7.377877 6.280928 5.678882 9.306278 7.149317 4.464430 2.968731 6.362013 2.528651 6.581346 4.432948 7.060829 8.092315 6.336122 1.328471 0.000000 2.581472 4.547681 3.013245 3.812281 2.086263 2.422174 3.831565 1.091810 2.111217 3.394595 2.093125 2.623871 2.742529 4.067818 3.913045 4.711930 4.824645 5.240982 2.379934 3.379631 5.656198 5.467021 3.317768 6.287551 6.791444 0.000000 4.021001 2.665027 2.837857 5.048211 2.841228 4.874057 6.747809 2.175402 1.090553 2.754997 2.808633 4.184618 2.160326 3.061796 5.113736 6.367421 4.285989 6.688519 4.996782 6.044897 4.663774 3.812088 6.190950 8.020474 8.852367 3.037781 0.000000 3.934968 4.114032 2.705319 5.622672 3.400154 4.722074 6.165688 2.116381 1.090799 3.977407 2.719764 4.531387 2.140266 4.363861 4.991436 6.233699 5.402932 6.890331 4.526830 5.750225 5.783840 5.056039 5.491841 8.162848 8.765709 2.377978 1.738806 0.000000 4.264410 3.218099 4.885961 2.375894 2.077722 3.830518 5.997559 3.392615 3.935525 1.087247 4.082604 2.477497 4.164799 2.125627 5.398851 5.944365 2.912254 5.378442 4.605565 4.905344 4.160065 4.241343 5.843484 6.332795 7.414532 4.152305 3.773537 4.983126 0.000000 4.324482 2.506074 4.149341 3.685937 2.082092 4.341450 6.515160 2.742664 2.616572 1.090037 3.616558 3.220686 2.866059 2.121297 5.532216 6.445973 3.427279 6.253632 4.756467 5.590467 4.285220 3.820253 6.086956 7.415984 8.420219 3.658513 2.230932 3.672403 1.739463 0.000000 5.783871 4.974886 4.928815 6.122010 3.995725 5.419788 7.054485 3.472606 2.156270 4.229712 4.694989 5.132072 1.089864 5.144177 7.054920 8.147798 6.445594 8.492168 4.925550 6.697387 7.036031 6.215105 6.073877 9.652736 10.350208 3.725024 2.469089 2.482133 4.933673 3.439044 0.000000 5.037813 5.454554 4.767047 5.285830 3.354937 4.066119 5.443302 2.804744 2.171698 4.162202 4.209167 4.172238 1.091417 5.249609 6.385168 7.263760 6.400702 7.658185 3.321605 5.264201 7.210791 6.665358 4.375282 8.665312 9.212308 2.570187 3.072527 2.482363 4.791623 3.751211 1.755882 0.000000 5.090276 4.478803 4.872890 4.584145 2.717148 4.157803 6.022427 2.826672 2.187215 2.960464 4.270535 3.708466 1.091038 4.212038 6.477978 7.359114 5.472334 7.442415 3.849750 5.510389 6.352807 5.801099 5.149229 8.485255 9.249273 3.158559 2.566998 3.070543 3.439517 2.309940 1.755173 1.762189 0.000000 2.077156 4.090104 2.741084 4.823630 4.420477 5.109120 6.164277 4.104001 5.159017 4.701448 2.691608 4.584568 6.531999 3.784234 1.092842 2.166943 3.179874 2.766248 6.115484 5.206715 3.134706 3.726596 6.664754 4.212028 4.972028 4.557183 5.125745 5.293436 5.353421 5.473299 7.306723 6.874605 6.750446 0.000000 2.071347 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5.915387 5.742994 5.496461 6.709389 2.838525 3.901487 7.309134 7.111587 5.962004 4.588163 5.947300 5.749107 5.573194 0.000000 2.533275 4.085061 4.711898 2.714871 3.634819 3.564072 4.605532 4.265593 5.673369 4.000113 3.759299 3.010087 6.582306 3.464989 2.736193 2.161944 3.103841 1.095966 4.925643 3.372736 3.602204 4.134106 5.399938 2.115317 3.224634 4.577137 5.789042 6.232022 4.249440 5.016233 7.573632 6.791972 6.379704 3.032306 3.756325 3.069745 2.561810 3.088953 0.000000 3.351002 4.345993 5.168409 4.332313 5.005753 5.238475 6.110064 5.434878 6.710898 5.087891 4.536983 4.644253 7.824302 4.092085 2.798658 2.158706 3.383114 1.098194 6.563271 4.968604 3.186095 3.833965 6.982266 2.125157 3.246245 5.876346 6.633950 7.158499 5.433335 6.009343 8.729998 8.148339 7.692365 2.612500 3.791049 2.490726 3.070980 3.518964 1.737152 0.000000 4.589210 6.090394 5.248765 3.867178 3.012793 2.162822 3.320419 3.065537 3.692182 4.305172 4.328006 2.869462 3.244500 5.505811 5.931641 6.283260 6.438192 6.448029 1.076996 3.245481 7.481768 7.252461 2.239619 7.135203 7.590526 2.342957 4.631627 4.167617 4.482544 4.547788 4.215633 2.553863 3.218324 6.657907 6.173015 7.315385 5.758227 6.565826 5.596875 7.215376 0.000000 3.383858 5.873131 5.453466 2.825797 3.893458 2.145650 2.141224 4.384333 5.888300 4.947878 4.381784 2.751007 6.420681 5.162530 3.957223 3.232860 5.247987 3.070587 3.248804 1.079113 6.033194 6.340264 3.206900 3.168217 3.410733 4.069084 6.442679 6.350994 5.065085 5.883128 7.506788 6.205653 6.282491 4.796786 4.533798 4.143108 2.579945 5.101873 2.601164 4.117781 4.224096 0.000000 4.785362 3.275022 5.731260 5.375027 5.524904 6.888114 8.443279 6.068160 6.800020 4.748121 5.352063 5.750225 7.896885 3.289672 4.621421 4.912164 2.259921 4.091954 8.133977 7.180914 1.079224 2.177730 8.967110 5.082295 6.324626 6.938351 6.233108 7.385133 5.062871 5.345682 8.549485 8.593520 7.628789 3.789129 5.549280 5.247838 5.886047 2.748301 4.003893 3.161175 8.427885 6.567484 0.000000 4.148365 2.079595 3.919127 6.069239 5.121022 6.879845 8.509940 5.017075 5.320139 4.491037 4.078317 5.881160 6.651512 3.203404 4.031521 5.096977 3.307470 5.053130 7.839796 7.408102 2.244121 1.078015 8.750852 6.454145 7.525070 5.970103 4.602348 5.614769 5.287540 4.648641 7.093009 7.426550 6.713194 3.068025 4.563457 5.447925 5.998236 4.339300 4.919932 4.400587 7.946944 7.092794 2.745289 0.000000 5.706038 8.117427 6.606346 5.414260 5.230540 3.246411 2.158216 5.076654 5.961765 6.665180 5.794330 4.623978 5.774328 7.595547 6.654372 6.585888 8.298980 7.012745 2.198073 3.175928 9.216013 9.072066 1.079218 7.316522 7.278411 4.068970 6.976311 6.098942 6.845704 7.098447 6.666559 4.906252 5.941164 7.637786 6.668217 7.429832 5.690379 8.336646 6.456124 8.008313 2.757020 4.195111 10.022037 9.696170 0.000000 4.937169 6.268201 7.104528 4.307238 5.930385 5.379716 5.779150 6.708617 8.132619 6.159160 6.217458 5.028267 8.936322 5.548520 4.727821 3.532237 4.718340 2.191450 6.716413 4.739815 5.057912 5.985760 6.885183 1.089454 2.085165 6.911614 8.237221 8.710363 6.109539 7.227017 9.952272 9.084814 8.619326 4.924827 5.643450 3.867909 3.819704 4.256927 2.489747 2.494590 7.524804 3.689552 4.957924 6.728976 7.874981 0.000000 6.020779 8.121666 8.134152 5.892171 7.396882 6.177440 5.662774 7.912510 9.428882 7.990048 7.332941 6.364755 10.226274 7.541489 5.574841 4.075779 6.916260 3.516391 7.295843 5.079678 7.171375 7.893506 7.001384 2.108685 1.085622 7.819373 9.736980 9.828022 8.028628 9.038511 11.284342 10.153525 10.055973 6.061101 6.167088 4.050215 3.900607 6.565393 4.109907 4.133513 8.283929 4.060291 7.082543 8.494663 7.803639 2.410378 0.000000 4.816765 7.315500 6.739406 5.683562 6.660408 5.481763 4.894869 6.854852 8.350350 7.426095 6.080457 5.812833 9.283463 6.978970 4.181921 2.692962 6.599452 2.840536 6.516528 4.386893 6.721900 7.149433 6.189945 2.126243 1.085485 6.696817 8.711755 8.584544 7.701164 8.389070 10.307981 9.177877 9.295817 4.820904 4.568302 2.554195 2.359039 6.528058 3.593036 3.617094 7.506745 3.474043 6.777327 7.613608 6.968686 3.073862 1.844785 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2503665 0.2427517 0.1638766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 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 2406.7676041803 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 -0.0634187283 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 2383.9142670646 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 -0.0609715007 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 2406.6889959607 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 -0.0634622309 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 2406.4448801956 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 -0.0633844032 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 2408.5661465823 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 -0.0633119747 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 2396.6967755292 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 -0.0618669220 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 2401.9940916832 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 -0.0626822101 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 2412.1185921076 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 -0.0639500842 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 2403.0835221880 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 -0.0627313080 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 2405.2007309194 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 -0.0629746988 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 2406.3447830028 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 -0.0630552890 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 2408.3412469571 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 -0.0631455419 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 2412.0100477789 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 -0.0631723065 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 2412.2732870309 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 -0.0629329382 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 2412.1618587152 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 -0.0629173400 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 2409.0832705506 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 -0.0627093894 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 2414.7059719923 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 -0.0630381077 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 2421.0548532890 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 -0.0633594593 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 2418.3843583948 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 -0.0634021853 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 2410.6645076563 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 -0.0628318931 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 2426.6460977734 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 -0.0650117183 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 2413.9695864622 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 -0.0630066294 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 2408.9003222891 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 -0.0626045398 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 2409.7735820997 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 -0.0625069343 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 2410.5280170294 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 -0.0625053204 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 2411.0620584723 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 -0.0625650590 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 2411.4641162887 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 -0.0626284302 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 2411.8648133523 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 -0.0627294277 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 2411.3853957331 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 -0.0626313145 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 2411.8783248111 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 -0.0627197517 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 2412.1057856613 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 -0.0627413385 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 2411.5906511331 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 -0.0626627035 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 2411.3961660935 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 -0.0626329624 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 2412.3995953115 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 -0.0627753540 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 2432.5845116571 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 -0.0649753389 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 2412.9397264719 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 -0.0628059720 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 2417.7618262424 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 -0.0635409801 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 2413.1578133850 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 -0.0631233418 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 2412.9396198255 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 -0.0628160326 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 2419.6501052688 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 -0.0635620505 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 2413.8674093834 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 -0.0629191724 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 2416.0453981299 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 -0.0630926408 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 2414.2240244881 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 -0.0629477039 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 2414.3737910294 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 -0.0629596686 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 2414.4336229470 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 -0.0629644458 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 2414.4572151980 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 -0.0629663290 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 2414.4664935360 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 -0.0629670696 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 2414.4701345396 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 -0.0629673602 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 2414.4715492591 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 -0.0629674731 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 2414.4721207997 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 -0.0629675187 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 2414.4723532723 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 -0.0629675373 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 2414.4724435445 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 -0.0629675445 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 2413.7132413801 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 -0.0628690755 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 2414.2494440968 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 -0.0629425885 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 2414.0006312527 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 -0.0628712524 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 2413.5776902586 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 -0.0628513020 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 2414.0215787900 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 -0.0628970735 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 2414.7771356038 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 -0.0629683193 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 2415.5792352567 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 -0.0630499007 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 2416.7659468212 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 -0.0631556996 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 2415.8332918694 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 -0.0630654206 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 2414.9228215184 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 -0.0629834595 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 2424.5302908556 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 -0.0644558848 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 2410.7592783031 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 -0.0625431940 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 2412.8454643147 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 -0.0627947842 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 2416.4197272262 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 -0.0631776601 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 2415.7435071197 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 -0.0630491080 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 2412.9710695016 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 -0.0628054654 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 2417.0975761535 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 -0.0632768185 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 2417.7125147982 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 -0.0629748631 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 2415.1769384483 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 -0.0629722842 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 2414.4063680791 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 -0.0629435072 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 2415.0801328751 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 -0.0629711436 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 2413.8859508300 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 -0.0628707723 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 2415.3568672397 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 -0.0630219635 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 2416.0484130672 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 -0.0630877294 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 2413.6164440230 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 -0.0628627518 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 2414.7982418066 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 -0.0630090041 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 2415.2595159390 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 -0.0630254725 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 2415.1498607684 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 -0.0630076527 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 2416.1522589066 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 -0.0631278973 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 2415.7986362369 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 -0.0630736405 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 2420.4391718948 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 -0.0636000183 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 2417.1808650703 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 -0.0632356740 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 2416.5164542474 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 -0.0631653052 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 2415.8795161895 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 -0.0630771192 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 2419.7058702501 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 -0.0635353778 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 2417.3190620733 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 -0.0632591198 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 2416.7505849769 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 -0.0631927391 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 2416.6108380056 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 -0.0631763720 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 2415.6826272699 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 -0.0630309162 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 2416.6068602189 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 -0.0631421571 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 2416.4059652303 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 -0.0631070991 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 2407.9594164194 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 -0.0620656272 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 2419.0552944400 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 -0.0634879204 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 2416.7149421870 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 -0.0631576124 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 2409.1023367394 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 -0.0622538541 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 2416.4329963040 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 -0.0631363008 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 2415.5602868547 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 -0.0630328905 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 2416.5589920593 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 -0.0631410293 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 2416.4437491886 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 -0.0631287777 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 2416.3192928960 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 -0.0631155628 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 2416.1493943024 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 -0.0630975946 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 2416.0030445863 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 -0.0630815322 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 2416.5275117736 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 -0.0631296172 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 2416.7499324660 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 -0.0631809226 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 2422.3917751052 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 -0.0635192875 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 2411.8007416402 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 -0.0625632311 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 2416.3091349676 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 -0.0631027382 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 2423.2300086787 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 -0.0635484344 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 2415.8365198530 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 -0.0630882491 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 2416.4587098182 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 -0.0630217338 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 2416.2041492038 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 -0.0630779743 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 2420.2279132020 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 -0.0633929800 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 2415.6943577229 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 -0.0631543589 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 2416.0383928353 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 -0.0630934963 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 2416.6119753433 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 -0.0631370641 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 2416.9796637616 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 -0.0631556933 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 2413.4778668084 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 -0.0629218629 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 2425.3579481092 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 -0.0641113399 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 2416.7425811785 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 -0.0631519168 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 2418.1422193874 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 -0.0633712173 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 2417.0690606949 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 -0.0632054665 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 2416.8388361742 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 -0.0631678975 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 2416.7839316663 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 -0.0631588032 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 2416.8124070977 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 -0.0631876145 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 2416.3280366269 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 -0.0631377472 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 2416.6490388084 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 -0.0631489793 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 2416.1459509127 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 -0.0631100397 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 2416.6099916158 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 -0.0631453113 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 2420.3891424713 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 -0.0634821810 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 2417.6080408797 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 -0.0632398493 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 2416.9534525374 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 -0.0631827530 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 2416.6347958594 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 -0.0631417094 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 2416.9136522976 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 -0.0631758201 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 2416.8250297561 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 -0.0631681707 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 2416.7376099510 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 -0.0631505637 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 2416.9685910805 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 -0.0631643281 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 2416.7255925147 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 -0.0631514184 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 2416.6662365626 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 -0.0631482800 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= 1.50D-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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60484725214 -1164.81929166940 -0.214444417255 -1165.19652519634 -0.377233526940 -1165.26945146347 -0.072926267130 -1165.28643187498 -0.016980411512 -1165.28716745988 -0.000735584902 -1165.28724479513 -0.000077335250 -1165.28725115176 -0.000006356629 -1165.28725155854 -0.000000406773 -1165.28725165838 -0.000000099842 -1165.28725166084 -0.000000002467 -1165.28725166145 -0.000000000609 -1165.28725166163 -0.000000000172 -1165.28725166145 0.000000000175 -1165.28725166 14 1.161099047721e+03 -7.552760642022e+03 2.808401059928e+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. -1.70759833e+00 -1.80691859e-01 3.02415942e-01 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 0.007669478 0.002169575 -0.006404301 -0.006371274 0.012995742 0.011348056 -0.010821623 -0.006249480 0.010027635 -0.000762209 -0.004901944 -0.017627569 0.001461969 0.003306557 -0.000713715 -0.002589531 0.000080126 -0.000380952 0.014878510 -0.004813974 0.002521420 0.001835853 0.002035965 0.007725624 -0.003128896 0.000720023 0.003231981 -0.007604705 0.004442544 -0.004842880 0.002915834 0.007358951 -0.000544614 -0.001404230 0.002775873 0.006131180 0.000800367 0.004477441 0.000216882 0.009252406 0.005588883 -0.007900812 -0.000327533 -0.012341565 0.001626143 0.001811217 -0.001075846 0.001703083 0.004382678 -0.003842070 -0.006163388 -0.001407910 0.001500465 -0.001446081 -0.002164404 0.010522180 0.005594066 -0.002315418 -0.013884330 -0.010894294 0.000563946 -0.006725899 -0.003531375 -0.011115303 -0.010476612 0.003855511 0.005051681 0.008973780 0.008329218 -0.001828121 0.000528423 -0.002024975 0.004384881 -0.002397470 0.000794318 -0.000538310 -0.001563551 -0.001618601 -0.000197368 -0.001455128 -0.001259796 0.000158109 -0.001627897 0.001042362 0.001873550 -0.001241998 -0.000482264 -0.000903913 -0.001523239 0.000768833 -0.001818835 0.001024493 0.001447502 0.002142022 -0.000141015 0.000310977 0.000150741 -0.000111278 -0.001786469 -0.001305154 0.002204965 -0.000476023 -0.000622611 0.002016812 0.001272772 0.000233917 -0.001704066 0.000227506 -0.000007343 0.001579442 0.000041139 0.000776194 0.000333186 0.000289452 -0.000355410 0.002297192 0.001111923 -0.001520158 -0.000891682 -0.000300453 -0.001312759 -0.000867649 -0.000229202 -0.001672277 0.000249643 0.000210093 -0.000147203 -0.000779904 0.000024308 0.000231165 0.000753649 0.000455573 0.000498014 0.000456788 0.000173218 -0.000293432 0.000358564 -0.001971324 0.001540653 -0.000309976 -0.001324714 -0.000077255 0.000175313 0.001443028 0.017627569 0.004645518 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29194583219 -1165.29194999996 -0.000004167779 -1165.29195001818 -0.000000018219 -1165.29195005101 -0.000000032831 -1165.29195005421 -0.000000003195 -1165.29195005474 -0.000000000536 -1165.29195005488 -0.000000000136 -1165.29195005483 0.000000000053 -1165.29195005 8 1.160440110105e+03 -7.549631816123e+03 2.807294245339e+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) PT1958397.500S Wed Jan 12 17:27:11 2022 -1.44367220e+00 -1.28102305e+00 -3.14893232e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2919501 5.024E-9 1.784E-5 -12.9070696,18.1484101,-5.2413404,0.1155686,7.1726348,6.8982259 C01 [X(C18H23N3O4)] -1.8412467 0.4778675 0.3281074 0.000025319 0.000023214 0.000023122 -0.000007977 -0.000029480 -0.000015309 0.000024841 0.000004309 0.000022067 -0.000004612 0.000017178 0.000013064 -0.000051426 0.000014698 -0.000000909 -0.000006559 -0.000038056 -0.000017041 0.000030610 -0.000000211 -0.000017593 0.000011910 -0.000003076 -0.000018909 -0.000040029 0.000002377 0.000041316 0.000011450 -0.000001243 0.000001923 0.000011679 -0.000002885 -0.000032517 0.000065025 0.000015094 0.000020243 -0.000047741 0.000025552 0.000014896 0.000013487 -0.000014636 -0.000001470 -0.000043897 -0.000019000 -0.000027780 -0.000005532 0.000023975 -0.000006691 -0.000041963 0.000010327 0.000023444 -0.000012051 0.000013055 -0.000001455 0.000011494 0.000012543 -0.000030792 -0.000012011 0.000010188 0.000000253 -0.000005134 0.000006467 0.000005552 0.000002753 0.000014522 -0.000019290 -0.000008519 -0.000027003 0.000018826 0.000001762 0.000004913 0.000012898 -0.000009241 -0.000002156 -0.000019068 0.000008464 -0.000029255 0.000049222 0.000001602 -0.000012944 -0.000022207 0.000005247 0.000004725 -0.000011315 -0.000014776 -0.000001680 -0.000002060 0.000019186 0.000024316 0.000019465 0.000004960 0.000000117 0.000001480 0.000027682 -0.000020384 -0.000015179 0.000005568 0.000004214 0.000005647 0.000000777 0.000000270 0.000012172 0.000010172 -0.000001713 0.000001622 -0.000001443 -0.000003604 0.000001999 -0.000000364 -0.000019039 -0.000013274 0.000002959 -0.000000301 0.000008448 -0.000024832 0.000004733 0.000018956 0.000002758 0.000009158 -0.000005308 0.000022213 0.000001479 -0.000007082 0.000023553 -0.000023114 -0.000017028 -0.000005866 0.000002935 0.000003326 0.000003944 -0.000001347 0.000000879 0.000002038 -0.000003625 -0.000003102 -0.000001800 -0.000001510 -0.000006724 -0.000001296 0.000003891 -0.000004003 -0.000004384 0.000002009 -0.000004717 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-CIBELES2-338 PAULAPLA Optimization pefurazoate CONF86 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 CONF86 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/CONF86/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 1.3278 1.4592 1.3751 1.3676 1.2124 1.2213 1.4806 1.4845 1.3592 1.4329 1.3903 1.3732 1.3111 1.386 1.5307 1.5391 1.0904 1.5281 1.0927 1.0919 1.4887 1.0873 1.0884 1.0932 1.0945 1.0935 1.3596 1.5157 1.0926 1.0912 1.5294 1.0953 1.0946 1.4356 1.0786 1.5026 1.096 1.0982 1.3647 1.077 1.0791 1.358 1.0792 1.078 1.0792 1.3337 1.0895 1.0856 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 119.0528 107.2554 118.2359 122.897 115.0547 129.0007 123.786 106.9726 105.7926 113.606 111.9409 107.5892 112.4331 107.163 103.3383 112.7578 110.3172 106.5157 111.0884 109.8205 106.0199 114.234 107.5174 107.8892 109.1281 110.0593 107.7984 124.8436 110.7419 124.2498 124.6469 118.6935 116.652 110.2897 111.0549 112.0322 107.7776 107.7248 107.7941 116.4734 109.5858 133.8948 106.6956 107.7142 108.6244 112.6833 111.757 109.1855 113.0671 107.6276 108.2726 110.3208 110.4886 106.8232 106.69 125.7507 127.5502 115.8461 109.7667 109.3832 107.9622 108.598 104.6923 105.3063 121.9508 132.7047 111.4021 121.6155 126.9641 106.3516 127.3858 126.2618 110.1145 115.9914 133.8918 110.5125 121.7055 127.7782 127.0913 114.5022 118.4026 120.9497 122.6926 116.3576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.1421 175.6346 -166.0045 72.7671 -45.3773 -177.5503 0.3284 -0.5251 179.9504 -49.7951 78.888 -168.2437 153.3018 -78.0151 34.8532 -75.9202 162.8213 46.8005 82.7586 -38.4999 -154.5207 153.7334 -27.284 -3.8396 175.143 129.4458 -49.6 -44.1617 136.7924 -175.0354 2.9809 -0.5874 177.4289 175.9637 -5.4849 1.1541 179.7054 -1.2018 -179.6578 0.8131 -178.5312 -57.9594 66.8878 -178.4841 173.6094 -61.5435 53.0847 60.7342 -174.4187 -59.7905 35.7738 -148.7015 165.0725 -19.4028 -79.7145 95.8102 -178.1651 -58.75 61.8502 57.4096 176.8247 -62.5751 -59.5524 59.8627 -179.5371 79.4179 -97.8081 -160.218 22.5559 -42.1144 140.6595 -0.0218 -178.9896 177.3428 -1.6251 -62.4385 175.4637 60.3306 55.5733 -66.5246 178.3423 178.9614 56.8635 -58.2696 175.3045 52.7432 -61.5959 -64.1185 173.3201 58.981 53.7759 -68.7854 176.8755 -0.2938 -179.9864 178.6496 -1.043 -1.2457 179.4928 122.2639 -56.9976 -124.7566 55.9819 -0.1226 179.1716 -177.832 1.4622 0.5061 179.9128 -179.7969 -0.3901 -179.3472 0.5822 -0.1112 179.8182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00230 0.00248 0.00311 0.00368 0.00426 0.00503 0.00581 0.00650 0.00890 0.01057 0.01136 0.01218 0.01284 0.01483 0.01635 0.01948 0.02046 0.02263 0.02417 0.02625 0.02709 0.02963 0.03086 0.03617 0.03790 0.03817 0.03862 0.04022 0.04124 0.04241 0.04391 0.04479 0.04562 0.04593 0.04730 0.05000 0.05185 0.05425 0.05546 0.05912 0.06030 0.06102 0.06420 0.06620 0.07210 0.07225 0.08236 0.08461 0.08973 0.09014 0.09384 0.09958 0.09989 0.10342 0.10400 0.10591 0.10595 0.11194 0.11332 0.11638 0.12192 0.12909 0.13098 0.13364 0.13902 0.14345 0.15060 0.15741 0.15991 0.17861 0.18312 0.19323 0.19998 0.20711 0.21327 0.21412 0.21963 0.22284 0.22442 0.23411 0.23534 0.24157 0.24442 0.24646 0.26582 0.26783 0.27727 0.28479 0.29212 0.30087 0.30639 0.31589 0.31925 0.32127 0.32255 0.32461 0.32745 0.33029 0.33222 0.33403 0.33430 0.33476 0.33676 0.33948 0.34121 0.34173 0.34300 0.34389 0.34548 0.34862 0.35390 0.35410 0.35640 0.35802 0.36205 0.36890 0.37015 0.37139 0.37377 0.37532 0.37598 0.39402 0.39859 0.42293 0.42740 0.45282 0.45540 0.45911 0.46264 0.47147 0.52746 0.54516 0.56427 0.57590 0.61384 0.78973 0.82474 Angle between quadratic step and forces= 75.13 degrees. 1 2 3 0.00514919 0.00000991 0.00000000 0.00000316 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.50920 2.75747 2.59860 2.58444 2.29119 2.30790 2.79797 2.80531 2.56859 2.70771 2.62737 2.59499 2.47755 2.61913 2.89256 2.90855 2.06061 2.88775 2.06493 2.06338 2.81322 2.05479 2.05678 2.06583 2.06830 2.06638 2.56920 2.86431 2.06477 2.06209 2.89018 2.06976 2.06858 2.71295 2.03821 2.83945 2.07108 2.07529 2.57887 2.03523 2.03923 2.56620 2.03944 2.03715 2.03943 2.52031 2.05877 2.05153 2.05127 2.07786 1.87196 2.06361 2.14496 2.00808 2.25149 2.16047 1.86702 1.84643 1.98280 1.95374 1.87779 1.96233 1.87035 1.80359 1.96799 1.92540 1.85905 1.93886 1.91673 1.85040 1.99376 1.87653 1.88302 1.90464 1.92090 1.88144 2.17893 1.93281 2.16857 2.17550 2.07159 2.03596 1.92492 1.93827 1.95533 1.88107 1.88015 1.88136 2.03284 1.91263 2.33691 1.86219 1.87997 1.89585 1.96670 1.95053 1.90565 1.97339 1.87846 1.88971 1.92546 1.92839 1.86442 1.86209 2.19476 2.22617 2.02190 1.91579 1.90910 1.88430 1.89539 1.82723 1.83794 2.12844 2.31613 1.94433 2.12259 2.21594 1.85619 2.22330 2.20368 1.92186 2.02443 2.33685 1.92881 2.12416 2.23015 2.21816 1.99844 2.06651 2.11097 2.14139 2.03082 0.00248 3.06540 -2.89732 1.27003 -0.79198 -3.09884 0.00573 -0.00917 3.14073 -0.86909 1.37686 -2.93641 2.67562 -1.36162 0.60830 -1.32506 2.84177 0.81682 1.44441 -0.67195 -2.69690 2.68315 -0.47620 -0.06701 3.05682 2.25926 -0.86568 -0.77077 2.38748 -3.05494 0.05203 -0.01025 3.09672 3.07115 -0.09573 0.02014 3.13645 -0.02098 -3.13562 0.01419 -3.11596 -1.01158 1.16741 -3.11513 3.03006 -1.07414 0.92650 1.06001 -3.04418 -1.04354 0.62437 -2.59533 2.88106 -0.33864 -1.39128 1.67220 -3.10957 -1.02538 1.07949 1.00199 3.08617 -1.09214 -1.03938 1.04480 -3.13351 1.38610 -1.70707 -2.79633 0.39368 -0.73504 2.45497 -0.00038 -3.12396 3.09522 -0.02836 -1.08976 3.06242 1.05297 0.96994 -1.16107 3.11266 3.12347 0.99246 -1.01700 3.05964 0.92054 -1.07505 -1.11908 3.02501 1.02941 0.93857 -1.20053 3.08706 -0.00513 -3.14136 3.11802 -0.01820 -0.02174 3.13274 2.13391 -0.99480 -2.17741 0.97707 -0.00214 3.12713 -3.10375 0.02552 0.00883 3.14007 -3.13805 -0.00681 -3.13020 0.01016 -0.00194 3.13842 -0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00011 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00005 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00011 0.00001 -0.00007 0.00012 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00001 -0.00005 -0.00004 0.00002 0.00000 0.00005 -0.00008 0.00003 -0.00010 -0.00009 0.00020 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00005 -0.00003 -0.00002 -0.00014 0.00004 0.00005 0.00003 0.00003 -0.00002 -0.00007 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00001 0.00005 0.00004 0.00002 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00001 0.00000 0.00001 0.00007 0.00002 0.00010 0.00009 0.00019 -0.00003 0.00003 0.00010 0.00001 -0.00001 0.00029 -0.00003 0.00007 0.00006 -0.00000 -0.00007 0.00007 -0.00002 -0.00002 -0.00002 0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00000 0.00001 -0.00001 -0.00007 -0.00004 -0.00000 -0.00000 0.00005 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00018 0.00001 -0.00023 0.00027 -0.00025 0.00021 -0.00023 -0.00006 -0.00000 -0.00017 0.00027 0.00049 -0.00030 -0.00014 -0.00011 0.00005 -0.00019 -0.00007 0.00019 -0.00011 0.00013 0.00009 0.00021 0.00003 -0.00036 0.00019 -0.00017 -0.00000 0.00026 -0.00027 -0.00035 -0.00025 0.00061 0.00010 -0.00031 0.00021 0.00018 0.00003 -0.00020 0.00027 -0.00005 -0.00018 -0.00035 0.00001 0.00005 0.00028 -0.00004 0.00004 -0.00009 0.00023 -0.00018 0.00020 -0.00008 -0.00007 0.00006 -0.00003 -0.00004 0.00003 -0.00013 0.00012 -0.00005 0.00008 -0.00006 0.00003 0.00014 -0.00019 0.00002 0.00021 -0.00022 -0.00005 0.00005 -0.00000 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00009 -0.00001 -0.00008 0.00003 -0.00000 -0.00003 0.00176 0.00156 -0.00083 -0.00097 -0.00105 -0.00079 0.00010 -0.00006 -0.00027 0.00272 0.00239 0.00267 0.00339 0.00306 0.00334 0.00025 0.00049 0.00057 -0.00025 -0.00001 0.00007 0.00126 0.00171 0.00191 0.00236 -0.00045 -0.00087 0.00067 0.00025 0.00065 0.00026 -0.00033 -0.00073 -0.00067 -0.00048 0.00022 0.00042 -0.00001 -0.00023 -0.00021 0.00010 -0.00072 -0.00059 -0.00056 -0.00068 -0.00054 -0.00052 -0.00031 -0.00017 -0.00015 -0.00372 -0.00391 -0.00398 -0.00417 -0.00434 -0.00453 0.00150 0.00158 0.00125 0.00157 0.00166 0.00133 0.00136 0.00145 0.00112 -0.00331 -0.00448 -0.00324 -0.00441 -0.00355 -0.00472 -0.00010 0.00016 0.00102 0.00128 0.00082 0.00047 0.00053 0.00077 0.00042 0.00047 0.00100 0.00065 0.00071 -0.00366 -0.00351 -0.00343 -0.00329 -0.00314 -0.00306 -0.00330 -0.00315 -0.00307 0.00006 0.00014 -0.00021 -0.00013 -0.00015 -0.00003 -0.00034 -0.00022 -0.00039 -0.00028 0.00034 0.00000 0.00079 0.00045 0.00000 0.00027 -0.00008 0.00019 0.00027 0.00009 0.00015 -0.00003 -0.00022 0.00001 0.00000 0.00001 0.00007 0.00002 0.00010 0.00009 0.00019 -0.00003 0.00003 0.00010 0.00001 -0.00001 0.00029 -0.00003 0.00007 0.00006 -0.00000 -0.00007 0.00007 -0.00002 -0.00002 -0.00002 0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00000 0.00001 -0.00001 -0.00007 -0.00004 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-1.199671e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2416.6662365626 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 -0.0631482800 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.147051 0.000000 2.252267 3.221524 0.000000 3.548556 4.380212 5.342996 0.000000 2.688475 3.175744 3.597489 2.286170 0.000000 3.195163 5.214452 4.713117 2.285826 2.376529 0.000000 4.439139 7.113436 5.955517 4.115320 4.536090 2.217781 0.000000 2.362120 3.307573 2.437103 3.600255 1.480623 2.868819 4.654716 0.000000 3.696645 3.639949 2.864055 4.803109 2.519982 4.191849 5.957148 1.530675 0.000000 3.462255 2.435633 4.158527 2.704826 1.484508 3.714947 5.902295 2.544753 3.021014 0.000000 1.327814 2.895847 1.212445 4.148816 2.502836 3.567912 4.994575 1.539136 2.551463 3.261259 0.000000 2.882299 4.090240 4.439755 1.221286 1.359239 1.432861 3.580855 2.495175 3.761536 2.400064 3.235781 0.000000 4.903853 4.808661 4.355910 5.101377 3.027803 4.422830 6.180367 2.547120 1.528129 3.504324 3.915842 4.098115 0.000000 3.200788 1.375121 3.987844 3.215018 2.496837 4.487358 6.509106 3.240480 3.835677 1.488691 3.253802 3.173769 4.701396 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6.078267 7.774131 5.058238 5.739850 3.721793 4.445237 4.894043 6.821452 2.242890 4.114681 4.618174 1.435630 3.914062 7.261523 6.519780 0.000000 3.662104 1.367626 3.901068 5.085016 4.323380 6.103783 7.834976 4.481989 4.937136 3.596471 3.734791 5.002465 6.165194 2.208411 3.791592 4.712766 2.236705 4.433390 7.132390 6.668866 1.357976 0.000000 4.767308 7.168664 5.883294 4.373434 4.298459 2.190236 1.385986 4.279888 5.335596 5.728556 4.965983 3.595526 5.292552 6.596289 5.760911 5.670323 7.247772 6.001579 1.364677 2.151495 8.174221 8.087089 0.000000 4.268241 6.044355 6.413985 4.334856 5.658224 4.978988 5.200546 6.222979 7.687875 6.079912 5.589368 4.806591 8.581367 5.488151 3.905318 2.569153 4.846863 1.502575 6.274060 4.229125 5.084290 5.802926 6.350713 0.000000 4.986844 7.167337 7.068588 5.265523 6.548660 5.470424 5.132327 6.968748 8.475048 7.165396 6.301999 5.617214 9.350677 6.678104 4.490809 2.990160 6.136263 2.540392 6.626413 4.444491 6.338946 6.956733 6.424622 1.333690 0.000000 2.703539 4.352916 2.908864 3.844704 2.087355 2.421168 3.877237 1.090427 2.125338 3.430059 2.081430 2.632533 2.758057 4.214312 4.024383 4.804671 5.272338 5.273773 2.389529 3.407884 5.971625 5.458547 3.354545 6.345033 6.910901 0.000000 3.937148 2.971213 2.963274 5.059214 2.839769 4.897523 6.794804 2.167602 1.092714 2.791836 2.814582 4.188941 2.175046 3.368372 5.070939 6.292852 4.715816 6.516928 5.093104 6.049902 5.170993 4.271314 6.284519 7.862844 8.767380 3.040051 0.000000 3.968344 4.232889 2.595376 5.667063 3.420589 4.758017 6.237732 2.117887 1.091894 4.034951 2.688496 4.560228 2.158458 4.667881 5.036896 6.275053 5.958963 6.848463 4.612508 5.788438 6.359695 5.416474 5.589307 8.153846 8.837832 2.400359 1.744934 0.000000 4.258844 3.315442 5.207582 2.413183 2.087536 3.880727 6.064291 3.416555 3.905612 1.087347 4.239359 2.508518 4.060443 2.111722 5.482102 5.943865 2.815514 5.295037 4.661788 4.961236 4.136475 4.309520 5.907067 6.200370 7.312400 4.140392 3.740200 4.964616 0.000000 4.103521 2.611326 4.234978 3.714895 2.093090 4.427454 6.612692 2.696597 2.567501 1.088403 3.558644 3.259628 2.914634 2.124222 5.348632 6.222725 3.379415 5.942144 4.939637 5.634660 4.289503 3.903396 6.252536 7.116871 8.186457 3.635401 2.115012 3.605576 1.757966 0.000000 5.806553 5.364223 4.934778 6.126469 4.037425 5.513452 7.221871 3.490486 2.165366 4.289214 4.708391 5.163746 1.093189 5.408157 7.099594 8.174739 6.749526 8.416913 5.096517 6.807301 7.471121 6.708916 6.276117 9.601507 10.391405 3.740746 2.501278 2.495154 4.835996 3.497666 0.000000 5.104604 5.600299 4.689892 5.256250 3.365926 4.137450 5.614248 2.803083 2.175973 4.185958 4.199563 4.170807 1.094496 5.423265 6.463977 7.330385 6.681664 7.633822 3.465970 5.374733 7.534283 6.929192 4.570375 8.672279 9.311530 2.567930 3.085328 2.509226 4.664691 3.798401 1.767376 0.000000 5.088306 4.727843 4.930148 4.559390 2.747993 4.270683 6.209120 2.841296 2.187361 2.979052 4.296868 3.730150 1.093483 4.346712 6.505040 7.352629 5.591232 7.335744 4.054613 5.635666 6.563836 6.087417 5.376400 8.391608 9.238626 3.171939 2.559449 3.081298 3.289223 2.403098 1.765963 1.767799 0.000000 2.072025 3.254931 2.895268 5.023157 4.446862 5.168271 6.183399 4.155181 5.170062 4.698790 2.766057 4.693451 6.564005 3.774323 1.092627 2.183710 3.849723 2.797373 6.191804 5.224565 3.357455 2.954694 6.716406 4.240750 4.997962 4.665460 5.062951 5.303226 5.503106 5.282027 7.320934 6.930769 6.765644 0.000000 2.082549 4.453171 2.557474 5.504019 4.720033 4.872158 5.397788 4.026594 5.088718 5.442351 2.597126 4.886717 6.446115 4.932925 1.091213 2.171252 5.282476 3.493781 5.628344 4.758955 5.043566 4.523376 5.893643 4.729792 5.090105 4.146366 5.304058 4.945824 6.296918 5.957351 7.219986 6.562812 6.857621 1.779949 0.000000 3.330073 5.556063 4.811960 5.592503 5.799783 5.463132 5.606340 5.669773 6.989452 6.387736 4.468814 5.457983 8.216397 5.654521 2.121913 1.095269 5.418240 2.168453 6.527224 4.862138 5.137572 5.227942 6.572922 2.872172 3.017673 5.773417 7.158936 7.092443 6.961144 7.191610 9.118250 8.313637 8.381462 2.532745 2.455841 0.000000 2.604923 5.478172 4.429608 4.498206 4.753424 3.903148 3.851282 4.655451 6.104896 5.660265 3.784230 4.209220 7.136674 5.327723 2.129816 1.094648 5.344142 2.170106 4.890223 3.175538 5.508666 5.571669 4.833291 2.798915 2.869174 4.515386 6.501121 6.258803 6.169082 6.493833 8.117135 7.066276 7.286109 3.064539 2.474387 1.758368 0.000000 4.333623 3.273887 5.790789 3.076576 3.862579 5.093536 6.879059 4.975389 5.840910 3.028463 4.929556 3.784813 6.518010 2.173762 4.895099 4.976081 1.078575 3.836872 6.330942 5.573962 2.260921 3.283915 7.272272 4.603015 5.915387 5.742994 5.496461 6.709389 2.838525 3.901487 7.309134 7.111587 5.962004 4.588163 5.947300 5.749107 5.573194 0.000000 2.533275 4.085061 4.711898 2.714871 3.634819 3.564072 4.605532 4.265593 5.673369 4.000113 3.759299 3.010087 6.582306 3.464989 2.736193 2.161944 3.103841 1.095966 4.925643 3.372736 3.602204 4.134106 5.399938 2.115317 3.224634 4.577137 5.789042 6.232022 4.249440 5.016233 7.573632 6.791972 6.379704 3.032306 3.756325 3.069745 2.561810 3.088953 0.000000 3.351002 4.345993 5.168409 4.332313 5.005753 5.238475 6.110064 5.434878 6.710898 5.087891 4.536983 4.644253 7.824302 4.092085 2.798658 2.158706 3.383114 1.098194 6.563271 4.968604 3.186095 3.833965 6.982266 2.125157 3.246245 5.876346 6.633950 7.158499 5.433335 6.009343 8.729998 8.148339 7.692365 2.612500 3.791049 2.490726 3.070980 3.518964 1.737152 0.000000 4.589210 6.090394 5.248765 3.867178 3.012793 2.162822 3.320419 3.065537 3.692182 4.305172 4.328006 2.869462 3.244500 5.505811 5.931641 6.283260 6.438192 6.448029 1.076996 3.245481 7.481768 7.252461 2.239619 7.135203 7.590526 2.342957 4.631627 4.167617 4.482544 4.547788 4.215633 2.553863 3.218324 6.657907 6.173015 7.315385 5.758227 6.565826 5.596875 7.215376 0.000000 3.383858 5.873131 5.453466 2.825797 3.893458 2.145650 2.141224 4.384333 5.888300 4.947878 4.381784 2.751007 6.420681 5.162530 3.957223 3.232860 5.247987 3.070587 3.248804 1.079113 6.033194 6.340264 3.206900 3.168217 3.410733 4.069084 6.442679 6.350994 5.065085 5.883128 7.506788 6.205653 6.282491 4.796786 4.533798 4.143108 2.579945 5.101873 2.601164 4.117781 4.224096 0.000000 4.785362 3.275022 5.731260 5.375027 5.524904 6.888114 8.443279 6.068160 6.800020 4.748121 5.352063 5.750225 7.896885 3.289672 4.621421 4.912164 2.259921 4.091954 8.133977 7.180914 1.079224 2.177730 8.967110 5.082295 6.324626 6.938351 6.233108 7.385133 5.062871 5.345682 8.549485 8.593520 7.628789 3.789129 5.549280 5.247838 5.886047 2.748301 4.003893 3.161175 8.427885 6.567484 0.000000 4.148365 2.079595 3.919127 6.069239 5.121022 6.879845 8.509940 5.017075 5.320139 4.491037 4.078317 5.881160 6.651512 3.203404 4.031521 5.096977 3.307470 5.053130 7.839796 7.408102 2.244121 1.078015 8.750852 6.454145 7.525070 5.970103 4.602348 5.614769 5.287540 4.648641 7.093009 7.426550 6.713194 3.068025 4.563457 5.447925 5.998236 4.339300 4.919932 4.400587 7.946944 7.092794 2.745289 0.000000 5.706038 8.117427 6.606346 5.414260 5.230540 3.246411 2.158216 5.076654 5.961765 6.665180 5.794330 4.623978 5.774328 7.595547 6.654372 6.585888 8.298980 7.012745 2.198073 3.175928 9.216013 9.072066 1.079218 7.316522 7.278411 4.068970 6.976311 6.098942 6.845704 7.098447 6.666559 4.906252 5.941164 7.637786 6.668217 7.429832 5.690379 8.336646 6.456124 8.008313 2.757020 4.195111 10.022037 9.696170 0.000000 4.937169 6.268201 7.104528 4.307238 5.930385 5.379716 5.779150 6.708617 8.132619 6.159160 6.217458 5.028267 8.936322 5.548520 4.727821 3.532237 4.718340 2.191450 6.716413 4.739815 5.057912 5.985760 6.885183 1.089454 2.085165 6.911614 8.237221 8.710363 6.109539 7.227017 9.952272 9.084814 8.619326 4.924827 5.643450 3.867909 3.819704 4.256927 2.489747 2.494590 7.524804 3.689552 4.957924 6.728976 7.874981 0.000000 6.020779 8.121666 8.134152 5.892171 7.396882 6.177440 5.662774 7.912510 9.428882 7.990048 7.332941 6.364755 10.226274 7.541489 5.574841 4.075779 6.916260 3.516391 7.295843 5.079678 7.171375 7.893506 7.001384 2.108685 1.085622 7.819373 9.736980 9.828022 8.028628 9.038511 11.284342 10.153525 10.055973 6.061101 6.167088 4.050215 3.900607 6.565393 4.109907 4.133513 8.283929 4.060291 7.082543 8.494663 7.803639 2.410378 0.000000 4.816765 7.315500 6.739406 5.683562 6.660408 5.481763 4.894869 6.854852 8.350350 7.426095 6.080457 5.812833 9.283463 6.978970 4.181921 2.692962 6.599452 2.840536 6.516528 4.386893 6.721900 7.149433 6.189945 2.126243 1.085485 6.696817 8.711755 8.584544 7.701164 8.389070 10.307981 9.177877 9.295817 4.820904 4.568302 2.554195 2.359039 6.528058 3.593036 3.617094 7.506745 3.474043 6.777327 7.613608 6.968686 3.073862 1.844785 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2503665 0.2427517 0.1638766 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= 1.50D-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= 710 709 709 709 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29195005488 -1165.29195005 1 1.160440108153e+03 -7.549631816863e+03 2.807294248031e+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. 14865 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= 810000000 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= 2.17D+02 4.92D+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= 4.83D+01 1.11D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.10D-01 4.37D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.02D-03 3.56D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.41D-06 1.30D-04. 126 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 8.15D-09 7.23D-06. 39 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.19D-11 2.90D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.66D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 888 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.354 4.854 332.320 -13.300 3.777 286.472 368.541 5.205 351.545 -20.301 7.056 327.214 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT185869.600S Wed Jan 12 19:17:56 2022 -1.44367124e+00 -1.28102208e+00 -3.14915883e-02 3.40354311e+02 4.85423319e+00 3.32319827e+02 -1.32996939e+01 3.77721615e+00 2.86472249e+02 -11.4518 -0.0004 0.0005 0.0008 5.9806 11.2855 22.7691 29.2180 34.9353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1352 28.7788 34.8924 46.3188 59.3969 60.9908 68.6863 75.0634 79.8660 87.7732 97.1133 115.9762 121.2112 143.3444 172.1721 179.2021 207.8823 209.9772 220.8774 226.0631 245.7292 262.7503 276.6181 306.3389 347.9275 367.6855 412.8256 445.3567 454.7523 468.5641 513.3582 562.5402 565.9596 574.2958 588.4896 612.1343 641.1803 654.3570 669.2208 719.4618 745.3896 756.9151 757.8419 771.5681 779.4543 801.1258 831.2161 840.0862 846.1893 869.4614 880.8892 881.4792 896.1490 897.5022 902.2542 919.6278 923.5310 937.2204 938.0177 960.7941 966.0532 987.6786 1019.3749 1023.2858 1033.9152 1036.6366 1050.4092 1057.6050 1085.3086 1087.5495 1098.1626 1099.8649 1120.4373 1140.7603 1151.7699 1155.3750 1168.0359 1209.1685 1222.4707 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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/CONF86/op #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 CONF86 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 2416.6662365626 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 -0.0631482800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.147051 0.000000 2.252267 3.221524 0.000000 3.548556 4.380212 5.342996 0.000000 2.688475 3.175744 3.597489 2.286170 0.000000 3.195163 5.214452 4.713117 2.285826 2.376529 0.000000 4.439139 7.113436 5.955517 4.115320 4.536090 2.217781 0.000000 2.362120 3.307573 2.437103 3.600255 1.480623 2.868819 4.654716 0.000000 3.696645 3.639949 2.864055 4.803109 2.519982 4.191849 5.957148 1.530675 0.000000 3.462255 2.435633 4.158527 2.704826 1.484508 3.714947 5.902295 2.544753 3.021014 0.000000 1.327814 2.895847 1.212445 4.148816 2.502836 3.567912 4.994575 1.539136 2.551463 3.261259 0.000000 2.882299 4.090240 4.439755 1.221286 1.359239 1.432861 3.580855 2.495175 3.761536 2.400064 3.235781 0.000000 4.903853 4.808661 4.355910 5.101377 3.027803 4.422830 6.180367 2.547120 1.528129 3.504324 3.915842 4.098115 0.000000 3.200788 1.375121 3.987844 3.215018 2.496837 4.487358 6.509106 3.240480 3.835677 1.488691 3.253802 3.173769 4.701396 0.000000 1.459188 3.777758 2.743512 4.644166 4.116986 4.398812 5.188578 3.744940 4.944078 4.705298 2.402937 4.190379 6.260879 4.078774 0.000000 2.386934 4.828812 4.186674 4.540173 4.738936 4.406859 4.772316 4.695726 6.078913 5.389931 3.629632 4.363488 7.237446 4.786481 1.515726 0.000000 3.746317 2.234456 4.920313 3.392131 3.521125 5.076788 6.929112 4.395710 5.161454 2.621297 4.188030 3.768411 6.014270 1.359564 4.284329 4.661789 0.000000 2.921564 4.646330 4.995036 3.792834 4.594299 4.392384 5.058605 5.011460 6.416408 4.971690 4.224298 4.028377 7.445373 4.264164 2.540296 1.529416 3.784321 0.000000 4.137644 6.102139 5.159997 3.487484 3.074729 1.390346 2.260277 3.190051 4.185036 4.479255 4.162196 2.548258 4.069018 5.485371 5.368404 5.516044 6.258915 5.702729 0.000000 3.489878 5.997746 5.288810 2.905228 3.560098 1.373211 1.311065 3.927983 5.355885 4.816608 4.208063 2.475310 5.723589 5.310644 4.325241 3.908976 5.646096 3.958903 2.221134 0.000000 4.016478 2.234251 4.878575 4.650104 4.530073 6.078267 7.774131 5.058238 5.739850 3.721793 4.445237 4.894043 6.821452 2.242890 4.114681 4.618174 1.435630 3.914062 7.261523 6.519780 0.000000 3.662104 1.367626 3.901068 5.085016 4.323380 6.103783 7.834976 4.481989 4.937136 3.596471 3.734791 5.002465 6.165194 2.208411 3.791592 4.712766 2.236705 4.433390 7.132390 6.668866 1.357976 0.000000 4.767308 7.168664 5.883294 4.373434 4.298459 2.190236 1.385986 4.279888 5.335596 5.728556 4.965983 3.595526 5.292552 6.596289 5.760911 5.670323 7.247772 6.001579 1.364677 2.151495 8.174221 8.087089 0.000000 4.268241 6.044355 6.413985 4.334856 5.658224 4.978988 5.200546 6.222979 7.687875 6.079912 5.589368 4.806591 8.581367 5.488151 3.905318 2.569153 4.846863 1.502575 6.274060 4.229125 5.084290 5.802926 6.350713 0.000000 4.986844 7.167337 7.068588 5.265523 6.548660 5.470424 5.132327 6.968748 8.475048 7.165396 6.301999 5.617214 9.350677 6.678104 4.490809 2.990160 6.136263 2.540392 6.626413 4.444491 6.338946 6.956733 6.424622 1.333690 0.000000 2.703539 4.352916 2.908864 3.844704 2.087355 2.421168 3.877237 1.090427 2.125338 3.430059 2.081430 2.632533 2.758057 4.214312 4.024383 4.804671 5.272338 5.273773 2.389529 3.407884 5.971625 5.458547 3.354545 6.345033 6.910901 0.000000 3.937148 2.971213 2.963274 5.059214 2.839769 4.897523 6.794804 2.167602 1.092714 2.791836 2.814582 4.188941 2.175046 3.368372 5.070939 6.292852 4.715816 6.516928 5.093104 6.049902 5.170993 4.271314 6.284519 7.862844 8.767380 3.040051 0.000000 3.968344 4.232889 2.595376 5.667063 3.420589 4.758017 6.237732 2.117887 1.091894 4.034951 2.688496 4.560228 2.158458 4.667881 5.036896 6.275053 5.958963 6.848463 4.612508 5.788438 6.359695 5.416474 5.589307 8.153846 8.837832 2.400359 1.744934 0.000000 4.258844 3.315442 5.207582 2.413183 2.087536 3.880727 6.064291 3.416555 3.905612 1.087347 4.239359 2.508518 4.060443 2.111722 5.482102 5.943865 2.815514 5.295037 4.661788 4.961236 4.136475 4.309520 5.907067 6.200370 7.312400 4.140392 3.740200 4.964616 0.000000 4.103521 2.611326 4.234978 3.714895 2.093090 4.427454 6.612692 2.696597 2.567501 1.088403 3.558644 3.259628 2.914634 2.124222 5.348632 6.222725 3.379415 5.942144 4.939637 5.634660 4.289503 3.903396 6.252536 7.116871 8.186457 3.635401 2.115012 3.605576 1.757966 0.000000 5.806553 5.364223 4.934778 6.126469 4.037425 5.513452 7.221871 3.490486 2.165366 4.289214 4.708391 5.163746 1.093189 5.408157 7.099594 8.174739 6.749526 8.416913 5.096517 6.807301 7.471121 6.708916 6.276117 9.601507 10.391405 3.740746 2.501278 2.495154 4.835996 3.497666 0.000000 5.104604 5.600299 4.689892 5.256250 3.365926 4.137450 5.614248 2.803083 2.175973 4.185958 4.199563 4.170807 1.094496 5.423265 6.463977 7.330385 6.681664 7.633822 3.465970 5.374733 7.534283 6.929192 4.570375 8.672279 9.311530 2.567930 3.085328 2.509226 4.664691 3.798401 1.767376 0.000000 5.088306 4.727843 4.930148 4.559390 2.747993 4.270683 6.209120 2.841296 2.187361 2.979052 4.296868 3.730150 1.093483 4.346712 6.505040 7.352629 5.591232 7.335744 4.054613 5.635666 6.563836 6.087417 5.376400 8.391608 9.238626 3.171939 2.559449 3.081298 3.289223 2.403098 1.765963 1.767799 0.000000 2.072025 3.254931 2.895268 5.023157 4.446862 5.168271 6.183399 4.155181 5.170062 4.698790 2.766057 4.693451 6.564005 3.774323 1.092627 2.183710 3.849723 2.797373 6.191804 5.224565 3.357455 2.954694 6.716406 4.240750 4.997962 4.665460 5.062951 5.303226 5.503106 5.282027 7.320934 6.930769 6.765644 0.000000 2.082549 4.453171 2.557474 5.504019 4.720033 4.872158 5.397788 4.026594 5.088718 5.442351 2.597126 4.886717 6.446115 4.932925 1.091213 2.171252 5.282476 3.493781 5.628344 4.758955 5.043566 4.523376 5.893643 4.729792 5.090105 4.146366 5.304058 4.945824 6.296918 5.957351 7.219986 6.562812 6.857621 1.779949 0.000000 3.330073 5.556063 4.811960 5.592503 5.799783 5.463132 5.606340 5.669773 6.989452 6.387736 4.468814 5.457983 8.216397 5.654521 2.121913 1.095269 5.418240 2.168453 6.527224 4.862138 5.137572 5.227942 6.572922 2.872172 3.017673 5.773417 7.158936 7.092443 6.961144 7.191610 9.118250 8.313637 8.381462 2.532745 2.455841 0.000000 2.604923 5.478172 4.429608 4.498206 4.753424 3.903148 3.851282 4.655451 6.104896 5.660265 3.784230 4.209220 7.136674 5.327723 2.129816 1.094648 5.344142 2.170106 4.890223 3.175538 5.508666 5.571669 4.833291 2.798915 2.869174 4.515386 6.501121 6.258803 6.169082 6.493833 8.117135 7.066276 7.286109 3.064539 2.474387 1.758368 0.000000 4.333623 3.273887 5.790789 3.076576 3.862579 5.093536 6.879059 4.975389 5.840910 3.028463 4.929556 3.784813 6.518010 2.173762 4.895099 4.976081 1.078575 3.836872 6.330942 5.573962 2.260921 3.283915 7.272272 4.603015 5.915387 5.742994 5.496461 6.709389 2.838525 3.901487 7.309134 7.111587 5.962004 4.588163 5.947300 5.749107 5.573194 0.000000 2.533275 4.085061 4.711898 2.714871 3.634819 3.564072 4.605532 4.265593 5.673369 4.000113 3.759299 3.010087 6.582306 3.464989 2.736193 2.161944 3.103841 1.095966 4.925643 3.372736 3.602204 4.134106 5.399938 2.115317 3.224634 4.577137 5.789042 6.232022 4.249440 5.016233 7.573632 6.791972 6.379704 3.032306 3.756325 3.069745 2.561810 3.088953 0.000000 3.351002 4.345993 5.168409 4.332313 5.005753 5.238475 6.110064 5.434878 6.710898 5.087891 4.536983 4.644253 7.824302 4.092085 2.798658 2.158706 3.383114 1.098194 6.563271 4.968604 3.186095 3.833965 6.982266 2.125157 3.246245 5.876346 6.633950 7.158499 5.433335 6.009343 8.729998 8.148339 7.692365 2.612500 3.791049 2.490726 3.070980 3.518964 1.737152 0.000000 4.589210 6.090394 5.248765 3.867178 3.012793 2.162822 3.320419 3.065537 3.692182 4.305172 4.328006 2.869462 3.244500 5.505811 5.931641 6.283260 6.438192 6.448029 1.076996 3.245481 7.481768 7.252461 2.239619 7.135203 7.590526 2.342957 4.631627 4.167617 4.482544 4.547788 4.215633 2.553863 3.218324 6.657907 6.173015 7.315385 5.758227 6.565826 5.596875 7.215376 0.000000 3.383858 5.873131 5.453466 2.825797 3.893458 2.145650 2.141224 4.384333 5.888300 4.947878 4.381784 2.751007 6.420681 5.162530 3.957223 3.232860 5.247987 3.070587 3.248804 1.079113 6.033194 6.340264 3.206900 3.168217 3.410733 4.069084 6.442679 6.350994 5.065085 5.883128 7.506788 6.205653 6.282491 4.796786 4.533798 4.143108 2.579945 5.101873 2.601164 4.117781 4.224096 0.000000 4.785362 3.275022 5.731260 5.375027 5.524904 6.888114 8.443279 6.068160 6.800020 4.748121 5.352063 5.750225 7.896885 3.289672 4.621421 4.912164 2.259921 4.091954 8.133977 7.180914 1.079224 2.177730 8.967110 5.082295 6.324626 6.938351 6.233108 7.385133 5.062871 5.345682 8.549485 8.593520 7.628789 3.789129 5.549280 5.247838 5.886047 2.748301 4.003893 3.161175 8.427885 6.567484 0.000000 4.148365 2.079595 3.919127 6.069239 5.121022 6.879845 8.509940 5.017075 5.320139 4.491037 4.078317 5.881160 6.651512 3.203404 4.031521 5.096977 3.307470 5.053130 7.839796 7.408102 2.244121 1.078015 8.750852 6.454145 7.525070 5.970103 4.602348 5.614769 5.287540 4.648641 7.093009 7.426550 6.713194 3.068025 4.563457 5.447925 5.998236 4.339300 4.919932 4.400587 7.946944 7.092794 2.745289 0.000000 5.706038 8.117427 6.606346 5.414260 5.230540 3.246411 2.158216 5.076654 5.961765 6.665180 5.794330 4.623978 5.774328 7.595547 6.654372 6.585888 8.298980 7.012745 2.198073 3.175928 9.216013 9.072066 1.079218 7.316522 7.278411 4.068970 6.976311 6.098942 6.845704 7.098447 6.666559 4.906252 5.941164 7.637786 6.668217 7.429832 5.690379 8.336646 6.456124 8.008313 2.757020 4.195111 10.022037 9.696170 0.000000 4.937169 6.268201 7.104528 4.307238 5.930385 5.379716 5.779150 6.708617 8.132619 6.159160 6.217458 5.028267 8.936322 5.548520 4.727821 3.532237 4.718340 2.191450 6.716413 4.739815 5.057912 5.985760 6.885183 1.089454 2.085165 6.911614 8.237221 8.710363 6.109539 7.227017 9.952272 9.084814 8.619326 4.924827 5.643450 3.867909 3.819704 4.256927 2.489747 2.494590 7.524804 3.689552 4.957924 6.728976 7.874981 0.000000 6.020779 8.121666 8.134152 5.892171 7.396882 6.177440 5.662774 7.912510 9.428882 7.990048 7.332941 6.364755 10.226274 7.541489 5.574841 4.075779 6.916260 3.516391 7.295843 5.079678 7.171375 7.893506 7.001384 2.108685 1.085622 7.819373 9.736980 9.828022 8.028628 9.038511 11.284342 10.153525 10.055973 6.061101 6.167088 4.050215 3.900607 6.565393 4.109907 4.133513 8.283929 4.060291 7.082543 8.494663 7.803639 2.410378 0.000000 4.816765 7.315500 6.739406 5.683562 6.660408 5.481763 4.894869 6.854852 8.350350 7.426095 6.080457 5.812833 9.283463 6.978970 4.181921 2.692962 6.599452 2.840536 6.516528 4.386893 6.721900 7.149433 6.189945 2.126243 1.085485 6.696817 8.711755 8.584544 7.701164 8.389070 10.307981 9.177877 9.295817 4.820904 4.568302 2.554195 2.359039 6.528058 3.593036 3.617094 7.506745 3.474043 6.777327 7.613608 6.968686 3.073862 1.844785 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2503665 0.2427517 0.1638766 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= 1.50D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29195005485 -1165.29195005499 -0.000000000137 -1165.29195005476 0.000000000231 -1165.29195005 3 1.160440109386e+03 -7.549631816414e+03 2.807294246348e+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. PT3152S Wed Jan 12 19:19:54 2022 GINC-CIBELES2-338 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2919501 RMSD=6.209e-10 Dipole=-1.8412462,0.4778678,0.3281066 Quadrupole=-12.9070692,18.1484109,-5.2413417,0.1155651,7.1726352,6.8982247 PG=C01 [X(C18H23N3O4)] 0 -0.0258326644 -0.9056194286 0.914783856 0 -3.0066067242 -0.3322542055 0.0840199068 0 -1.2390695697 -0.5129601196 2.7712808712 0 0.6013309236 1.0033345701 -2.0100774002 0 -0.4607497438 1.5603976479 -0.0637376747 0 1.907277454 1.3931910188 -0.1749983055 0 4.0046573631 0.8497511099 0.2985235823 0 -0.488425663 1.3587631323 1.4028302607 0 -1.4846917265 2.2670258157 2.1277294469 0 -1.7513954615 1.5598782941 -0.7972213689 0 -0.6659197062 -0.1237985699 1.7762557915 0 0.633938029 1.2958066461 -0.8247772003 0 -1.2165881076 3.7516258697 1.8842917936 0 -2.34275971 0.2076997716 -0.992416431 0 0.0064388683 -2.3449057105 1.1527806023 0 1.0712160061 -2.9140317053 0.236390128 0 -2.3426588536 -0.681706839 -2.0207012653 0 0.7579190643 -2.7085244785 -1.2464197794 0 2.4123925128 2.4234049459 0.6102280815 0 2.9205652712 0.4812122608 -0.3400803658 0 -3.0467741929 -1.8448412504 -1.5598608161 0 -3.4202556787 -1.5837870785 -0.2806186243 0 3.700626315 2.0675801294 0.8862438295 0 1.8239159554 -3.1508025318 -2.2085899756 0 3.0117044412 -3.676961867 -1.9068543893 0 0.5036182604 1.5979485665 1.78711002 0 -2.5087015759 2.0022533462 1.8532767597 0 -1.3906978826 2.0435360246 3.1923650664 0 -1.5759184078 2.0156497582 -1.7687163965 0 -2.4461063707 2.1959890392 -0.2519126896 0 -1.9291029546 4.3624246783 2.4449241656 0 -0.2094041357 4.0281294867 2.2114733698 0 -1.3094268152 4.017352673 0.8276576825 0 -0.9894010876 -2.7398192452 0.9378847016 0 0.2421607136 -2.5191241072 2.2038888422 0 1.1656764359 -3.981906332 0.4607472703 0 2.0288989294 -2.4503601933 0.4934996791 0 -1.8809255571 -0.5314609604 -2.9837962399 0 0.548079274 -1.6499725117 -1.4376718592 0 -0.1770030048 -3.2274591847 -1.4967348921 0 1.8261702259 3.2928860554 0.8557191929 0 2.7805589601 -0.4224069075 -0.9131025528 0 -3.2418223985 -2.7531647264 -2.1090677204 0 -3.9612189863 -2.139413551 0.4682159861 0 4.4294323788 2.6171674491 1.4620103873 0 1.5745299874 -3.0024308167 -3.2586866981 0 3.7143288038 -3.9533584415 -2.6869178325 0 3.3328007671 -3.8521600372 -0.8848558739 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/CONF86/op #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 CONF86 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 2416.6662365626 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 -0.0631482800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.147051 0.000000 2.252267 3.221524 0.000000 3.548556 4.380212 5.342996 0.000000 2.688475 3.175744 3.597489 2.286170 0.000000 3.195163 5.214452 4.713117 2.285826 2.376529 0.000000 4.439139 7.113436 5.955517 4.115320 4.536090 2.217781 0.000000 2.362120 3.307573 2.437103 3.600255 1.480623 2.868819 4.654716 0.000000 3.696645 3.639949 2.864055 4.803109 2.519982 4.191849 5.957148 1.530675 0.000000 3.462255 2.435633 4.158527 2.704826 1.484508 3.714947 5.902295 2.544753 3.021014 0.000000 1.327814 2.895847 1.212445 4.148816 2.502836 3.567912 4.994575 1.539136 2.551463 3.261259 0.000000 2.882299 4.090240 4.439755 1.221286 1.359239 1.432861 3.580855 2.495175 3.761536 2.400064 3.235781 0.000000 4.903853 4.808661 4.355910 5.101377 3.027803 4.422830 6.180367 2.547120 1.528129 3.504324 3.915842 4.098115 0.000000 3.200788 1.375121 3.987844 3.215018 2.496837 4.487358 6.509106 3.240480 3.835677 1.488691 3.253802 3.173769 4.701396 0.000000 1.459188 3.777758 2.743512 4.644166 4.116986 4.398812 5.188578 3.744940 4.944078 4.705298 2.402937 4.190379 6.260879 4.078774 0.000000 2.386934 4.828812 4.186674 4.540173 4.738936 4.406859 4.772316 4.695726 6.078913 5.389931 3.629632 4.363488 7.237446 4.786481 1.515726 0.000000 3.746317 2.234456 4.920313 3.392131 3.521125 5.076788 6.929112 4.395710 5.161454 2.621297 4.188030 3.768411 6.014270 1.359564 4.284329 4.661789 0.000000 2.921564 4.646330 4.995036 3.792834 4.594299 4.392384 5.058605 5.011460 6.416408 4.971690 4.224298 4.028377 7.445373 4.264164 2.540296 1.529416 3.784321 0.000000 4.137644 6.102139 5.159997 3.487484 3.074729 1.390346 2.260277 3.190051 4.185036 4.479255 4.162196 2.548258 4.069018 5.485371 5.368404 5.516044 6.258915 5.702729 0.000000 3.489878 5.997746 5.288810 2.905228 3.560098 1.373211 1.311065 3.927983 5.355885 4.816608 4.208063 2.475310 5.723589 5.310644 4.325241 3.908976 5.646096 3.958903 2.221134 0.000000 4.016478 2.234251 4.878575 4.650104 4.530073 6.078267 7.774131 5.058238 5.739850 3.721793 4.445237 4.894043 6.821452 2.242890 4.114681 4.618174 1.435630 3.914062 7.261523 6.519780 0.000000 3.662104 1.367626 3.901068 5.085016 4.323380 6.103783 7.834976 4.481989 4.937136 3.596471 3.734791 5.002465 6.165194 2.208411 3.791592 4.712766 2.236705 4.433390 7.132390 6.668866 1.357976 0.000000 4.767308 7.168664 5.883294 4.373434 4.298459 2.190236 1.385986 4.279888 5.335596 5.728556 4.965983 3.595526 5.292552 6.596289 5.760911 5.670323 7.247772 6.001579 1.364677 2.151495 8.174221 8.087089 0.000000 4.268241 6.044355 6.413985 4.334856 5.658224 4.978988 5.200546 6.222979 7.687875 6.079912 5.589368 4.806591 8.581367 5.488151 3.905318 2.569153 4.846863 1.502575 6.274060 4.229125 5.084290 5.802926 6.350713 0.000000 4.986844 7.167337 7.068588 5.265523 6.548660 5.470424 5.132327 6.968748 8.475048 7.165396 6.301999 5.617214 9.350677 6.678104 4.490809 2.990160 6.136263 2.540392 6.626413 4.444491 6.338946 6.956733 6.424622 1.333690 0.000000 2.703539 4.352916 2.908864 3.844704 2.087355 2.421168 3.877237 1.090427 2.125338 3.430059 2.081430 2.632533 2.758057 4.214312 4.024383 4.804671 5.272338 5.273773 2.389529 3.407884 5.971625 5.458547 3.354545 6.345033 6.910901 0.000000 3.937148 2.971213 2.963274 5.059214 2.839769 4.897523 6.794804 2.167602 1.092714 2.791836 2.814582 4.188941 2.175046 3.368372 5.070939 6.292852 4.715816 6.516928 5.093104 6.049902 5.170993 4.271314 6.284519 7.862844 8.767380 3.040051 0.000000 3.968344 4.232889 2.595376 5.667063 3.420589 4.758017 6.237732 2.117887 1.091894 4.034951 2.688496 4.560228 2.158458 4.667881 5.036896 6.275053 5.958963 6.848463 4.612508 5.788438 6.359695 5.416474 5.589307 8.153846 8.837832 2.400359 1.744934 0.000000 4.258844 3.315442 5.207582 2.413183 2.087536 3.880727 6.064291 3.416555 3.905612 1.087347 4.239359 2.508518 4.060443 2.111722 5.482102 5.943865 2.815514 5.295037 4.661788 4.961236 4.136475 4.309520 5.907067 6.200370 7.312400 4.140392 3.740200 4.964616 0.000000 4.103521 2.611326 4.234978 3.714895 2.093090 4.427454 6.612692 2.696597 2.567501 1.088403 3.558644 3.259628 2.914634 2.124222 5.348632 6.222725 3.379415 5.942144 4.939637 5.634660 4.289503 3.903396 6.252536 7.116871 8.186457 3.635401 2.115012 3.605576 1.757966 0.000000 5.806553 5.364223 4.934778 6.126469 4.037425 5.513452 7.221871 3.490486 2.165366 4.289214 4.708391 5.163746 1.093189 5.408157 7.099594 8.174739 6.749526 8.416913 5.096517 6.807301 7.471121 6.708916 6.276117 9.601507 10.391405 3.740746 2.501278 2.495154 4.835996 3.497666 0.000000 5.104604 5.600299 4.689892 5.256250 3.365926 4.137450 5.614248 2.803083 2.175973 4.185958 4.199563 4.170807 1.094496 5.423265 6.463977 7.330385 6.681664 7.633822 3.465970 5.374733 7.534283 6.929192 4.570375 8.672279 9.311530 2.567930 3.085328 2.509226 4.664691 3.798401 1.767376 0.000000 5.088306 4.727843 4.930148 4.559390 2.747993 4.270683 6.209120 2.841296 2.187361 2.979052 4.296868 3.730150 1.093483 4.346712 6.505040 7.352629 5.591232 7.335744 4.054613 5.635666 6.563836 6.087417 5.376400 8.391608 9.238626 3.171939 2.559449 3.081298 3.289223 2.403098 1.765963 1.767799 0.000000 2.072025 3.254931 2.895268 5.023157 4.446862 5.168271 6.183399 4.155181 5.170062 4.698790 2.766057 4.693451 6.564005 3.774323 1.092627 2.183710 3.849723 2.797373 6.191804 5.224565 3.357455 2.954694 6.716406 4.240750 4.997962 4.665460 5.062951 5.303226 5.503106 5.282027 7.320934 6.930769 6.765644 0.000000 2.082549 4.453171 2.557474 5.504019 4.720033 4.872158 5.397788 4.026594 5.088718 5.442351 2.597126 4.886717 6.446115 4.932925 1.091213 2.171252 5.282476 3.493781 5.628344 4.758955 5.043566 4.523376 5.893643 4.729792 5.090105 4.146366 5.304058 4.945824 6.296918 5.957351 7.219986 6.562812 6.857621 1.779949 0.000000 3.330073 5.556063 4.811960 5.592503 5.799783 5.463132 5.606340 5.669773 6.989452 6.387736 4.468814 5.457983 8.216397 5.654521 2.121913 1.095269 5.418240 2.168453 6.527224 4.862138 5.137572 5.227942 6.572922 2.872172 3.017673 5.773417 7.158936 7.092443 6.961144 7.191610 9.118250 8.313637 8.381462 2.532745 2.455841 0.000000 2.604923 5.478172 4.429608 4.498206 4.753424 3.903148 3.851282 4.655451 6.104896 5.660265 3.784230 4.209220 7.136674 5.327723 2.129816 1.094648 5.344142 2.170106 4.890223 3.175538 5.508666 5.571669 4.833291 2.798915 2.869174 4.515386 6.501121 6.258803 6.169082 6.493833 8.117135 7.066276 7.286109 3.064539 2.474387 1.758368 0.000000 4.333623 3.273887 5.790789 3.076576 3.862579 5.093536 6.879059 4.975389 5.840910 3.028463 4.929556 3.784813 6.518010 2.173762 4.895099 4.976081 1.078575 3.836872 6.330942 5.573962 2.260921 3.283915 7.272272 4.603015 5.915387 5.742994 5.496461 6.709389 2.838525 3.901487 7.309134 7.111587 5.962004 4.588163 5.947300 5.749107 5.573194 0.000000 2.533275 4.085061 4.711898 2.714871 3.634819 3.564072 4.605532 4.265593 5.673369 4.000113 3.759299 3.010087 6.582306 3.464989 2.736193 2.161944 3.103841 1.095966 4.925643 3.372736 3.602204 4.134106 5.399938 2.115317 3.224634 4.577137 5.789042 6.232022 4.249440 5.016233 7.573632 6.791972 6.379704 3.032306 3.756325 3.069745 2.561810 3.088953 0.000000 3.351002 4.345993 5.168409 4.332313 5.005753 5.238475 6.110064 5.434878 6.710898 5.087891 4.536983 4.644253 7.824302 4.092085 2.798658 2.158706 3.383114 1.098194 6.563271 4.968604 3.186095 3.833965 6.982266 2.125157 3.246245 5.876346 6.633950 7.158499 5.433335 6.009343 8.729998 8.148339 7.692365 2.612500 3.791049 2.490726 3.070980 3.518964 1.737152 0.000000 4.589210 6.090394 5.248765 3.867178 3.012793 2.162822 3.320419 3.065537 3.692182 4.305172 4.328006 2.869462 3.244500 5.505811 5.931641 6.283260 6.438192 6.448029 1.076996 3.245481 7.481768 7.252461 2.239619 7.135203 7.590526 2.342957 4.631627 4.167617 4.482544 4.547788 4.215633 2.553863 3.218324 6.657907 6.173015 7.315385 5.758227 6.565826 5.596875 7.215376 0.000000 3.383858 5.873131 5.453466 2.825797 3.893458 2.145650 2.141224 4.384333 5.888300 4.947878 4.381784 2.751007 6.420681 5.162530 3.957223 3.232860 5.247987 3.070587 3.248804 1.079113 6.033194 6.340264 3.206900 3.168217 3.410733 4.069084 6.442679 6.350994 5.065085 5.883128 7.506788 6.205653 6.282491 4.796786 4.533798 4.143108 2.579945 5.101873 2.601164 4.117781 4.224096 0.000000 4.785362 3.275022 5.731260 5.375027 5.524904 6.888114 8.443279 6.068160 6.800020 4.748121 5.352063 5.750225 7.896885 3.289672 4.621421 4.912164 2.259921 4.091954 8.133977 7.180914 1.079224 2.177730 8.967110 5.082295 6.324626 6.938351 6.233108 7.385133 5.062871 5.345682 8.549485 8.593520 7.628789 3.789129 5.549280 5.247838 5.886047 2.748301 4.003893 3.161175 8.427885 6.567484 0.000000 4.148365 2.079595 3.919127 6.069239 5.121022 6.879845 8.509940 5.017075 5.320139 4.491037 4.078317 5.881160 6.651512 3.203404 4.031521 5.096977 3.307470 5.053130 7.839796 7.408102 2.244121 1.078015 8.750852 6.454145 7.525070 5.970103 4.602348 5.614769 5.287540 4.648641 7.093009 7.426550 6.713194 3.068025 4.563457 5.447925 5.998236 4.339300 4.919932 4.400587 7.946944 7.092794 2.745289 0.000000 5.706038 8.117427 6.606346 5.414260 5.230540 3.246411 2.158216 5.076654 5.961765 6.665180 5.794330 4.623978 5.774328 7.595547 6.654372 6.585888 8.298980 7.012745 2.198073 3.175928 9.216013 9.072066 1.079218 7.316522 7.278411 4.068970 6.976311 6.098942 6.845704 7.098447 6.666559 4.906252 5.941164 7.637786 6.668217 7.429832 5.690379 8.336646 6.456124 8.008313 2.757020 4.195111 10.022037 9.696170 0.000000 4.937169 6.268201 7.104528 4.307238 5.930385 5.379716 5.779150 6.708617 8.132619 6.159160 6.217458 5.028267 8.936322 5.548520 4.727821 3.532237 4.718340 2.191450 6.716413 4.739815 5.057912 5.985760 6.885183 1.089454 2.085165 6.911614 8.237221 8.710363 6.109539 7.227017 9.952272 9.084814 8.619326 4.924827 5.643450 3.867909 3.819704 4.256927 2.489747 2.494590 7.524804 3.689552 4.957924 6.728976 7.874981 0.000000 6.020779 8.121666 8.134152 5.892171 7.396882 6.177440 5.662774 7.912510 9.428882 7.990048 7.332941 6.364755 10.226274 7.541489 5.574841 4.075779 6.916260 3.516391 7.295843 5.079678 7.171375 7.893506 7.001384 2.108685 1.085622 7.819373 9.736980 9.828022 8.028628 9.038511 11.284342 10.153525 10.055973 6.061101 6.167088 4.050215 3.900607 6.565393 4.109907 4.133513 8.283929 4.060291 7.082543 8.494663 7.803639 2.410378 0.000000 4.816765 7.315500 6.739406 5.683562 6.660408 5.481763 4.894869 6.854852 8.350350 7.426095 6.080457 5.812833 9.283463 6.978970 4.181921 2.692962 6.599452 2.840536 6.516528 4.386893 6.721900 7.149433 6.189945 2.126243 1.085485 6.696817 8.711755 8.584544 7.701164 8.389070 10.307981 9.177877 9.295817 4.820904 4.568302 2.554195 2.359039 6.528058 3.593036 3.617094 7.506745 3.474043 6.777327 7.613608 6.968686 3.073862 1.844785 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2503665 0.2427517 0.1638766 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= 1.50D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29195005485 -1165.29195005496 -0.000000000115 -1165.29195005488 0.000000000085 -1165.29195005 3 1.160440109386e+03 -7.549631816414e+03 2.807294246348e+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 4.7848 259.12 0.0149 0.000 92 93 0.69978 -1165.11611315 2 Singlet-A 5.0817 243.98 0.0402 0.000 91 93 0.68903 3 Singlet-A 5.4032 229.47 0.0377 0.000 85 95 0.10778 89 93 0.45433 89 95 -0.24140 90 93 0.25598 92 94 0.11531 92 95 -0.32299 4 Singlet-A 5.4924 225.74 0.0191 0.000 89 93 0.22336 90 93 0.23991 92 95 0.60192 5 Singlet-A 5.5904 221.78 0.0108 0.000 89 93 -0.28922 89 95 0.12062 90 93 0.60500 6 Singlet-A 5.6734 218.54 0.2586 0.000 89 95 0.16047 92 94 0.65317 7 Singlet-A 5.7193 216.78 0.0146 0.000 83 93 0.13692 84 93 -0.16550 85 93 0.14049 86 93 0.13065 87 93 0.39312 88 93 0.36095 89 93 0.13783 91 95 0.17464 92 94 -0.10306 8 Singlet-A 5.8437 212.17 0.0020 0.000 92 96 0.46458 92 97 0.40571 92 99 -0.11871 92 100 0.27281 9 Singlet-A 5.9087 209.83 0.0286 0.000 87 93 -0.15164 88 93 -0.12906 91 94 -0.14562 91 95 0.63099 10 Singlet-A 5.9572 208.13 0.0341 0.000 85 93 0.12485 85 95 -0.11835 86 93 0.24036 87 93 -0.21010 89 93 0.27655 89 95 0.40020 90 95 0.14607 91 95 -0.16068 92 94 -0.12281 PT68447.400S Wed Jan 12 20:00:48 2022 GINC-CIBELES2-338 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2919501 RMSD=6.463e-10 PG=C01 [X(C18H23N3O4)] 0 -0.0258326644 -0.9056194286 0.914783856 0 -3.0066067242 -0.3322542055 0.0840199068 0 -1.2390695697 -0.5129601196 2.7712808712 0 0.6013309236 1.0033345701 -2.0100774002 0 -0.4607497438 1.5603976479 -0.0637376747 0 1.907277454 1.3931910188 -0.1749983055 0 4.0046573631 0.8497511099 0.2985235823 0 -0.488425663 1.3587631323 1.4028302607 0 -1.4846917265 2.2670258157 2.1277294469 0 -1.7513954615 1.5598782941 -0.7972213689 0 -0.6659197062 -0.1237985699 1.7762557915 0 0.633938029 1.2958066461 -0.8247772003 0 -1.2165881076 3.7516258697 1.8842917936 0 -2.34275971 0.2076997716 -0.992416431 0 0.0064388683 -2.3449057105 1.1527806023 0 1.0712160061 -2.9140317053 0.236390128 0 -2.3426588536 -0.681706839 -2.0207012653 0 0.7579190643 -2.7085244785 -1.2464197794 0 2.4123925128 2.4234049459 0.6102280815 0 2.9205652712 0.4812122608 -0.3400803658 0 -3.0467741929 -1.8448412504 -1.5598608161 0 -3.4202556787 -1.5837870785 -0.2806186243 0 3.700626315 2.0675801294 0.8862438295 0 1.8239159554 -3.1508025318 -2.2085899756 0 3.0117044412 -3.676961867 -1.9068543893 0 0.5036182604 1.5979485665 1.78711002 0 -2.5087015759 2.0022533462 1.8532767597 0 -1.3906978826 2.0435360246 3.1923650664 0 -1.5759184078 2.0156497582 -1.7687163965 0 -2.4461063707 2.1959890392 -0.2519126896 0 -1.9291029546 4.3624246783 2.4449241656 0 -0.2094041357 4.0281294867 2.2114733698 0 -1.3094268152 4.017352673 0.8276576825 0 -0.9894010876 -2.7398192452 0.9378847016 0 0.2421607136 -2.5191241072 2.2038888422 0 1.1656764359 -3.981906332 0.4607472703 0 2.0288989294 -2.4503601933 0.4934996791 0 -1.8809255571 -0.5314609604 -2.9837962399 0 0.548079274 -1.6499725117 -1.4376718592 0 -0.1770030048 -3.2274591847 -1.4967348921 0 1.8261702259 3.2928860554 0.8557191929 0 2.7805589601 -0.4224069075 -0.9131025528 0 -3.2418223985 -2.7531647264 -2.1090677204 0 -3.9612189863 -2.139413551 0.4682159861 0 4.4294323788 2.6171674491 1.4620103873 0 1.5745299874 -3.0024308167 -3.2586866981 0 3.7143288038 -3.9533584415 -2.6869178325 0 3.3328007671 -3.8521600372 -0.8848558739 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/CONF86/op #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 CONF86 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 2416.6662365626 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 -0.0631482800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.147051 0.000000 2.252267 3.221524 0.000000 3.548556 4.380212 5.342996 0.000000 2.688475 3.175744 3.597489 2.286170 0.000000 3.195163 5.214452 4.713117 2.285826 2.376529 0.000000 4.439139 7.113436 5.955517 4.115320 4.536090 2.217781 0.000000 2.362120 3.307573 2.437103 3.600255 1.480623 2.868819 4.654716 0.000000 3.696645 3.639949 2.864055 4.803109 2.519982 4.191849 5.957148 1.530675 0.000000 3.462255 2.435633 4.158527 2.704826 1.484508 3.714947 5.902295 2.544753 3.021014 0.000000 1.327814 2.895847 1.212445 4.148816 2.502836 3.567912 4.994575 1.539136 2.551463 3.261259 0.000000 2.882299 4.090240 4.439755 1.221286 1.359239 1.432861 3.580855 2.495175 3.761536 2.400064 3.235781 0.000000 4.903853 4.808661 4.355910 5.101377 3.027803 4.422830 6.180367 2.547120 1.528129 3.504324 3.915842 4.098115 0.000000 3.200788 1.375121 3.987844 3.215018 2.496837 4.487358 6.509106 3.240480 3.835677 1.488691 3.253802 3.173769 4.701396 0.000000 1.459188 3.777758 2.743512 4.644166 4.116986 4.398812 5.188578 3.744940 4.944078 4.705298 2.402937 4.190379 6.260879 4.078774 0.000000 2.386934 4.828812 4.186674 4.540173 4.738936 4.406859 4.772316 4.695726 6.078913 5.389931 3.629632 4.363488 7.237446 4.786481 1.515726 0.000000 3.746317 2.234456 4.920313 3.392131 3.521125 5.076788 6.929112 4.395710 5.161454 2.621297 4.188030 3.768411 6.014270 1.359564 4.284329 4.661789 0.000000 2.921564 4.646330 4.995036 3.792834 4.594299 4.392384 5.058605 5.011460 6.416408 4.971690 4.224298 4.028377 7.445373 4.264164 2.540296 1.529416 3.784321 0.000000 4.137644 6.102139 5.159997 3.487484 3.074729 1.390346 2.260277 3.190051 4.185036 4.479255 4.162196 2.548258 4.069018 5.485371 5.368404 5.516044 6.258915 5.702729 0.000000 3.489878 5.997746 5.288810 2.905228 3.560098 1.373211 1.311065 3.927983 5.355885 4.816608 4.208063 2.475310 5.723589 5.310644 4.325241 3.908976 5.646096 3.958903 2.221134 0.000000 4.016478 2.234251 4.878575 4.650104 4.530073 6.078267 7.774131 5.058238 5.739850 3.721793 4.445237 4.894043 6.821452 2.242890 4.114681 4.618174 1.435630 3.914062 7.261523 6.519780 0.000000 3.662104 1.367626 3.901068 5.085016 4.323380 6.103783 7.834976 4.481989 4.937136 3.596471 3.734791 5.002465 6.165194 2.208411 3.791592 4.712766 2.236705 4.433390 7.132390 6.668866 1.357976 0.000000 4.767308 7.168664 5.883294 4.373434 4.298459 2.190236 1.385986 4.279888 5.335596 5.728556 4.965983 3.595526 5.292552 6.596289 5.760911 5.670323 7.247772 6.001579 1.364677 2.151495 8.174221 8.087089 0.000000 4.268241 6.044355 6.413985 4.334856 5.658224 4.978988 5.200546 6.222979 7.687875 6.079912 5.589368 4.806591 8.581367 5.488151 3.905318 2.569153 4.846863 1.502575 6.274060 4.229125 5.084290 5.802926 6.350713 0.000000 4.986844 7.167337 7.068588 5.265523 6.548660 5.470424 5.132327 6.968748 8.475048 7.165396 6.301999 5.617214 9.350677 6.678104 4.490809 2.990160 6.136263 2.540392 6.626413 4.444491 6.338946 6.956733 6.424622 1.333690 0.000000 2.703539 4.352916 2.908864 3.844704 2.087355 2.421168 3.877237 1.090427 2.125338 3.430059 2.081430 2.632533 2.758057 4.214312 4.024383 4.804671 5.272338 5.273773 2.389529 3.407884 5.971625 5.458547 3.354545 6.345033 6.910901 0.000000 3.937148 2.971213 2.963274 5.059214 2.839769 4.897523 6.794804 2.167602 1.092714 2.791836 2.814582 4.188941 2.175046 3.368372 5.070939 6.292852 4.715816 6.516928 5.093104 6.049902 5.170993 4.271314 6.284519 7.862844 8.767380 3.040051 0.000000 3.968344 4.232889 2.595376 5.667063 3.420589 4.758017 6.237732 2.117887 1.091894 4.034951 2.688496 4.560228 2.158458 4.667881 5.036896 6.275053 5.958963 6.848463 4.612508 5.788438 6.359695 5.416474 5.589307 8.153846 8.837832 2.400359 1.744934 0.000000 4.258844 3.315442 5.207582 2.413183 2.087536 3.880727 6.064291 3.416555 3.905612 1.087347 4.239359 2.508518 4.060443 2.111722 5.482102 5.943865 2.815514 5.295037 4.661788 4.961236 4.136475 4.309520 5.907067 6.200370 7.312400 4.140392 3.740200 4.964616 0.000000 4.103521 2.611326 4.234978 3.714895 2.093090 4.427454 6.612692 2.696597 2.567501 1.088403 3.558644 3.259628 2.914634 2.124222 5.348632 6.222725 3.379415 5.942144 4.939637 5.634660 4.289503 3.903396 6.252536 7.116871 8.186457 3.635401 2.115012 3.605576 1.757966 0.000000 5.806553 5.364223 4.934778 6.126469 4.037425 5.513452 7.221871 3.490486 2.165366 4.289214 4.708391 5.163746 1.093189 5.408157 7.099594 8.174739 6.749526 8.416913 5.096517 6.807301 7.471121 6.708916 6.276117 9.601507 10.391405 3.740746 2.501278 2.495154 4.835996 3.497666 0.000000 5.104604 5.600299 4.689892 5.256250 3.365926 4.137450 5.614248 2.803083 2.175973 4.185958 4.199563 4.170807 1.094496 5.423265 6.463977 7.330385 6.681664 7.633822 3.465970 5.374733 7.534283 6.929192 4.570375 8.672279 9.311530 2.567930 3.085328 2.509226 4.664691 3.798401 1.767376 0.000000 5.088306 4.727843 4.930148 4.559390 2.747993 4.270683 6.209120 2.841296 2.187361 2.979052 4.296868 3.730150 1.093483 4.346712 6.505040 7.352629 5.591232 7.335744 4.054613 5.635666 6.563836 6.087417 5.376400 8.391608 9.238626 3.171939 2.559449 3.081298 3.289223 2.403098 1.765963 1.767799 0.000000 2.072025 3.254931 2.895268 5.023157 4.446862 5.168271 6.183399 4.155181 5.170062 4.698790 2.766057 4.693451 6.564005 3.774323 1.092627 2.183710 3.849723 2.797373 6.191804 5.224565 3.357455 2.954694 6.716406 4.240750 4.997962 4.665460 5.062951 5.303226 5.503106 5.282027 7.320934 6.930769 6.765644 0.000000 2.082549 4.453171 2.557474 5.504019 4.720033 4.872158 5.397788 4.026594 5.088718 5.442351 2.597126 4.886717 6.446115 4.932925 1.091213 2.171252 5.282476 3.493781 5.628344 4.758955 5.043566 4.523376 5.893643 4.729792 5.090105 4.146366 5.304058 4.945824 6.296918 5.957351 7.219986 6.562812 6.857621 1.779949 0.000000 3.330073 5.556063 4.811960 5.592503 5.799783 5.463132 5.606340 5.669773 6.989452 6.387736 4.468814 5.457983 8.216397 5.654521 2.121913 1.095269 5.418240 2.168453 6.527224 4.862138 5.137572 5.227942 6.572922 2.872172 3.017673 5.773417 7.158936 7.092443 6.961144 7.191610 9.118250 8.313637 8.381462 2.532745 2.455841 0.000000 2.604923 5.478172 4.429608 4.498206 4.753424 3.903148 3.851282 4.655451 6.104896 5.660265 3.784230 4.209220 7.136674 5.327723 2.129816 1.094648 5.344142 2.170106 4.890223 3.175538 5.508666 5.571669 4.833291 2.798915 2.869174 4.515386 6.501121 6.258803 6.169082 6.493833 8.117135 7.066276 7.286109 3.064539 2.474387 1.758368 0.000000 4.333623 3.273887 5.790789 3.076576 3.862579 5.093536 6.879059 4.975389 5.840910 3.028463 4.929556 3.784813 6.518010 2.173762 4.895099 4.976081 1.078575 3.836872 6.330942 5.573962 2.260921 3.283915 7.272272 4.603015 5.915387 5.742994 5.496461 6.709389 2.838525 3.901487 7.309134 7.111587 5.962004 4.588163 5.947300 5.749107 5.573194 0.000000 2.533275 4.085061 4.711898 2.714871 3.634819 3.564072 4.605532 4.265593 5.673369 4.000113 3.759299 3.010087 6.582306 3.464989 2.736193 2.161944 3.103841 1.095966 4.925643 3.372736 3.602204 4.134106 5.399938 2.115317 3.224634 4.577137 5.789042 6.232022 4.249440 5.016233 7.573632 6.791972 6.379704 3.032306 3.756325 3.069745 2.561810 3.088953 0.000000 3.351002 4.345993 5.168409 4.332313 5.005753 5.238475 6.110064 5.434878 6.710898 5.087891 4.536983 4.644253 7.824302 4.092085 2.798658 2.158706 3.383114 1.098194 6.563271 4.968604 3.186095 3.833965 6.982266 2.125157 3.246245 5.876346 6.633950 7.158499 5.433335 6.009343 8.729998 8.148339 7.692365 2.612500 3.791049 2.490726 3.070980 3.518964 1.737152 0.000000 4.589210 6.090394 5.248765 3.867178 3.012793 2.162822 3.320419 3.065537 3.692182 4.305172 4.328006 2.869462 3.244500 5.505811 5.931641 6.283260 6.438192 6.448029 1.076996 3.245481 7.481768 7.252461 2.239619 7.135203 7.590526 2.342957 4.631627 4.167617 4.482544 4.547788 4.215633 2.553863 3.218324 6.657907 6.173015 7.315385 5.758227 6.565826 5.596875 7.215376 0.000000 3.383858 5.873131 5.453466 2.825797 3.893458 2.145650 2.141224 4.384333 5.888300 4.947878 4.381784 2.751007 6.420681 5.162530 3.957223 3.232860 5.247987 3.070587 3.248804 1.079113 6.033194 6.340264 3.206900 3.168217 3.410733 4.069084 6.442679 6.350994 5.065085 5.883128 7.506788 6.205653 6.282491 4.796786 4.533798 4.143108 2.579945 5.101873 2.601164 4.117781 4.224096 0.000000 4.785362 3.275022 5.731260 5.375027 5.524904 6.888114 8.443279 6.068160 6.800020 4.748121 5.352063 5.750225 7.896885 3.289672 4.621421 4.912164 2.259921 4.091954 8.133977 7.180914 1.079224 2.177730 8.967110 5.082295 6.324626 6.938351 6.233108 7.385133 5.062871 5.345682 8.549485 8.593520 7.628789 3.789129 5.549280 5.247838 5.886047 2.748301 4.003893 3.161175 8.427885 6.567484 0.000000 4.148365 2.079595 3.919127 6.069239 5.121022 6.879845 8.509940 5.017075 5.320139 4.491037 4.078317 5.881160 6.651512 3.203404 4.031521 5.096977 3.307470 5.053130 7.839796 7.408102 2.244121 1.078015 8.750852 6.454145 7.525070 5.970103 4.602348 5.614769 5.287540 4.648641 7.093009 7.426550 6.713194 3.068025 4.563457 5.447925 5.998236 4.339300 4.919932 4.400587 7.946944 7.092794 2.745289 0.000000 5.706038 8.117427 6.606346 5.414260 5.230540 3.246411 2.158216 5.076654 5.961765 6.665180 5.794330 4.623978 5.774328 7.595547 6.654372 6.585888 8.298980 7.012745 2.198073 3.175928 9.216013 9.072066 1.079218 7.316522 7.278411 4.068970 6.976311 6.098942 6.845704 7.098447 6.666559 4.906252 5.941164 7.637786 6.668217 7.429832 5.690379 8.336646 6.456124 8.008313 2.757020 4.195111 10.022037 9.696170 0.000000 4.937169 6.268201 7.104528 4.307238 5.930385 5.379716 5.779150 6.708617 8.132619 6.159160 6.217458 5.028267 8.936322 5.548520 4.727821 3.532237 4.718340 2.191450 6.716413 4.739815 5.057912 5.985760 6.885183 1.089454 2.085165 6.911614 8.237221 8.710363 6.109539 7.227017 9.952272 9.084814 8.619326 4.924827 5.643450 3.867909 3.819704 4.256927 2.489747 2.494590 7.524804 3.689552 4.957924 6.728976 7.874981 0.000000 6.020779 8.121666 8.134152 5.892171 7.396882 6.177440 5.662774 7.912510 9.428882 7.990048 7.332941 6.364755 10.226274 7.541489 5.574841 4.075779 6.916260 3.516391 7.295843 5.079678 7.171375 7.893506 7.001384 2.108685 1.085622 7.819373 9.736980 9.828022 8.028628 9.038511 11.284342 10.153525 10.055973 6.061101 6.167088 4.050215 3.900607 6.565393 4.109907 4.133513 8.283929 4.060291 7.082543 8.494663 7.803639 2.410378 0.000000 4.816765 7.315500 6.739406 5.683562 6.660408 5.481763 4.894869 6.854852 8.350350 7.426095 6.080457 5.812833 9.283463 6.978970 4.181921 2.692962 6.599452 2.840536 6.516528 4.386893 6.721900 7.149433 6.189945 2.126243 1.085485 6.696817 8.711755 8.584544 7.701164 8.389070 10.307981 9.177877 9.295817 4.820904 4.568302 2.554195 2.359039 6.528058 3.593036 3.617094 7.506745 3.474043 6.777327 7.613608 6.968686 3.073862 1.844785 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2503665 0.2427517 0.1638766 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= 1.43D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.80D-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= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29829772177 -1165.37089398338 -0.072596261609 -1165.37090671433 -0.000012730947 -1165.37119703435 -0.000290320017 -1165.37124445655 -0.000047422204 -1165.37125012292 -0.000005666374 -1165.37125047082 -0.000000347897 -1165.37125050951 -0.000000038684 -1165.37125051155 -0.000000002046 -1165.37125051199 -0.000000000438 -1165.37125051213 -0.000000000143 -1165.37125051 11 1.160099315650e+03 -7.549708794749e+03 2.807632717962e+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. PT60346.400S Wed Jan 12 20:36:49 2022 GINC-CIBELES2-338 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3712505 RMSD=3.694e-09 Dipole=-1.8136992,0.4862586,0.320932 Quadrupole=-12.5382129,17.8693334,-5.3311205,-0.0193113,7.0454613,6.7678835 PG=C01 [X(C18H23N3O4)] 0 -0.0258326644 -0.9056194286 0.914783856 0 -3.0066067242 -0.3322542055 0.0840199068 0 -1.2390695697 -0.5129601196 2.7712808712 0 0.6013309236 1.0033345701 -2.0100774002 0 -0.4607497438 1.5603976479 -0.0637376747 0 1.907277454 1.3931910188 -0.1749983055 0 4.0046573631 0.8497511099 0.2985235823 0 -0.488425663 1.3587631323 1.4028302607 0 -1.4846917265 2.2670258157 2.1277294469 0 -1.7513954615 1.5598782941 -0.7972213689 0 -0.6659197062 -0.1237985699 1.7762557915 0 0.633938029 1.2958066461 -0.8247772003 0 -1.2165881076 3.7516258697 1.8842917936 0 -2.34275971 0.2076997716 -0.992416431 0 0.0064388683 -2.3449057105 1.1527806023 0 1.0712160061 -2.9140317053 0.236390128 0 -2.3426588536 -0.681706839 -2.0207012653 0 0.7579190643 -2.7085244785 -1.2464197794 0 2.4123925128 2.4234049459 0.6102280815 0 2.9205652712 0.4812122608 -0.3400803658 0 -3.0467741929 -1.8448412504 -1.5598608161 0 -3.4202556787 -1.5837870785 -0.2806186243 0 3.700626315 2.0675801294 0.8862438295 0 1.8239159554 -3.1508025318 -2.2085899756 0 3.0117044412 -3.676961867 -1.9068543893 0 0.5036182604 1.5979485665 1.78711002 0 -2.5087015759 2.0022533462 1.8532767597 0 -1.3906978826 2.0435360246 3.1923650664 0 -1.5759184078 2.0156497582 -1.7687163965 0 -2.4461063707 2.1959890392 -0.2519126896 0 -1.9291029546 4.3624246783 2.4449241656 0 -0.2094041357 4.0281294867 2.2114733698 0 -1.3094268152 4.017352673 0.8276576825 0 -0.9894010876 -2.7398192452 0.9378847016 0 0.2421607136 -2.5191241072 2.2038888422 0 1.1656764359 -3.981906332 0.4607472703 0 2.0288989294 -2.4503601933 0.4934996791 0 -1.8809255571 -0.5314609604 -2.9837962399 0 0.548079274 -1.6499725117 -1.4376718592 0 -0.1770030048 -3.2274591847 -1.4967348921 0 1.8261702259 3.2928860554 0.8557191929 0 2.7805589601 -0.4224069075 -0.9131025528 0 -3.2418223985 -2.7531647264 -2.1090677204 0 -3.9612189863 -2.139413551 0.4682159861 0 4.4294323788 2.6171674491 1.4620103873 0 1.5745299874 -3.0024308167 -3.2586866981 0 3.7143288038 -3.9533584415 -2.6869178325 0 3.3328007671 -3.8521600372 -0.8848558739