Gaussian 16 GINC-CIBELES2-178 PAULAPLA Optimization bitertanol_RR CONF53 octanol EM64L-G16RevC.01 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508771/Gau-27979.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508771/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF53/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bitertanol_RR CONF53 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 14 14 14 12 12 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 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 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 2 2 2 0 0 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 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4036 0.9612 1.3932 1.3601 1.3335 1.4526 1.3376 1.3076 1.3106 1.3482 1.5457 1.5321 1.5303 1.5306 1.5466 1.0999 1.0942 1.09 1.0931 1.092 1.0904 1.0916 1.0921 1.0926 1.0922 1.0901 1.392 1.3894 1.079 1.3813 1.0828 1.3885 1.0814 1.0787 1.3973 1.3919 1.4762 1.0828 1.0828 1.3963 1.3964 1.3869 1.0831 1.3868 1.0831 1.3883 1.0825 1.3882 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.8073 120.4448 121.304 110.0291 128.6463 102.6323 102.7751 107.5287 111.8505 111.3661 108.0143 108.9752 109.0034 107.9533 108.9234 111.0402 114.241 107.8673 106.8409 109.0884 107.6643 112.669 111.0552 105.5404 110.8479 112.3154 111.4199 110.2837 107.8681 107.4857 107.2488 113.2381 112.2811 109.1751 108.0397 106.5961 107.1873 112.7539 109.7649 112.4276 106.5525 107.8246 107.2011 115.3579 124.9799 119.6621 109.7593 123.7453 126.4922 120.1426 119.6788 120.1774 119.3884 122.4732 118.1274 114.8029 121.8631 123.3338 117.5537 121.2455 121.1961 121.3226 118.5743 120.0929 121.9279 118.0471 120.0016 121.0102 120.7017 118.2855 120.8464 119.9146 119.2298 120.8747 119.9121 119.1961 120.2921 119.6203 120.0861 120.2705 119.6035 120.1231 119.4301 120.2909 120.279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -148.7252 86.7102 -30.6783 73.888 -165.5024 -42.9699 178.086 -2.0008 -178.8206 -0.3339 -133.5128 107.9789 -12.2114 48.3078 -70.2005 169.6091 0.2049 179.5993 178.5493 -2.0563 0.3652 -179.7939 0.0188 -179.3548 -0.2497 179.912 65.5241 -173.1593 -54.5403 -176.0469 -54.7303 63.8887 -53.7983 67.5183 -173.8627 -61.4117 59.7389 178.7231 177.7149 -61.1344 57.8498 59.4271 -179.4223 -60.438 69.6516 -53.0423 -171.7661 -172.2086 65.0975 -53.6263 -53.9388 -176.6327 64.6435 -61.4571 179.9237 60.6975 -179.915 61.4659 -57.7604 62.4205 -56.1986 -175.4248 -158.5425 -39.1784 77.8095 80.6782 -159.9577 -42.9698 -38.5216 80.8425 -162.1696 179.4695 -0.9303 -0.4486 179.1516 -179.5897 -0.8208 0.32 179.0889 0.0965 178.9339 -179.5017 -0.6643 0.1638 178.4024 -178.6585 -0.4199 0.3716 -178.4483 -178.8436 2.3365 -0.5037 -178.7086 178.7119 0.507 -143.4526 37.1548 37.3608 -142.0317 -179.1121 1.9967 0.2948 -178.5964 179.2536 0.7683 -0.1551 -178.6404 -0.1814 -179.7381 178.7173 -0.8394 -0.099 -179.4753 178.397 -0.9793 -0.0777 179.9705 179.477 -0.4749 0.2165 -179.8316 179.5895 -0.4586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2136.0722175969 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= 1.11D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.47D-07 NBFU= 685 Berny optimization. local minimum Step number 19 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00296 0.00331 0.00352 0.00398 0.00622 0.00758 0.00844 0.01103 0.01679 0.01816 0.01833 0.02151 0.02168 0.02191 0.02204 0.02207 0.02215 0.02225 0.02233 0.02237 0.02244 0.02251 0.02254 0.02256 0.02260 0.02277 0.02400 0.02628 0.02636 0.03701 0.04465 0.04713 0.04899 0.05044 0.05235 0.05325 0.05349 0.05462 0.05580 0.05629 0.05660 0.05697 0.05779 0.06721 0.07082 0.07833 0.08735 0.14563 0.15208 0.15294 0.15930 0.15956 0.15972 0.15995 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16025 0.16046 0.16079 0.16221 0.16228 0.16690 0.17579 0.18698 0.21873 0.21998 0.22006 0.22021 0.22809 0.23231 0.23508 0.23667 0.24255 0.24896 0.24994 0.25294 0.25933 0.26675 0.28976 0.29515 0.29571 0.29796 0.33489 0.33776 0.34382 0.34470 0.34540 0.34563 0.34580 0.34590 0.34655 0.34669 0.34913 0.35023 0.35424 0.35463 0.35618 0.35632 0.35657 0.35663 0.35686 0.35695 0.35707 0.35785 0.36120 0.36197 0.37425 0.40319 0.42512 0.42868 0.43027 0.43544 0.44843 0.46491 0.46589 0.47024 0.47146 0.47474 0.47682 0.48082 0.48562 0.48974 0.50512 0.52972 0.54929 0.55388 0.59097 0.62020 0.64883 -3.76049093e-09 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 R50 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 A85 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 D116 D117 D118 D119 D120 D121 D122 D123 2.69570 1.82221 2.66213 2.60910 2.56704 2.77256 2.54559 2.49616 2.50388 2.57453 2.93579 2.91129 2.90849 2.91031 2.93342 2.07279 2.05979 2.06378 2.06956 2.06748 2.06393 2.06625 2.06764 2.06738 2.06751 2.06327 2.63798 2.63514 2.03808 2.62267 2.04809 2.63579 2.04414 2.03975 2.65545 2.64616 2.80507 2.04869 2.04861 2.65349 2.65342 2.63293 2.04927 2.63308 2.04907 2.63658 2.05001 2.63649 2.05007 2.04942 1.90657 2.09542 2.11987 1.91635 2.24652 1.79160 1.79866 1.87643 1.94002 1.93675 1.89582 1.90634 1.90758 1.88313 1.91778 1.91991 1.98864 1.89673 1.85731 1.90358 1.86308 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0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.69568 1.82220 2.66215 2.60907 2.56705 2.77252 2.54560 2.49616 2.50388 2.57454 2.93578 2.91129 2.90849 2.91030 2.93342 2.07279 2.05980 2.06378 2.06956 2.06748 2.06393 2.06624 2.06764 2.06738 2.06751 2.06328 2.63798 2.63513 2.03808 2.62267 2.04809 2.63580 2.04414 2.03975 2.65546 2.64616 2.80507 2.04869 2.04861 2.65349 2.65342 2.63293 2.04928 2.63308 2.04907 2.63658 2.05001 2.63649 2.05007 2.04942 1.90659 2.09540 2.11987 1.91634 2.24653 1.79162 1.79868 1.87641 1.94005 1.93671 1.89583 1.90635 1.90759 1.88312 1.91773 1.91995 1.98863 1.89674 1.85732 1.90359 1.86308 1.95942 1.95152 1.84626 1.94131 1.94522 1.93760 1.92162 1.88869 1.88643 1.88231 1.96068 1.94922 1.90479 1.88397 1.87728 1.88508 1.95644 1.91171 1.94709 1.87301 1.88753 1.88523 2.00903 2.17698 2.09712 1.91792 2.14674 2.21841 2.09330 2.07726 2.11251 2.07997 2.12477 2.07825 2.00021 2.12732 2.15564 2.05384 2.11377 2.11557 2.11585 2.07581 2.09120 2.12623 2.06594 2.09064 2.10996 2.11051 2.06271 2.11027 2.08748 2.08524 2.11012 2.08856 2.08428 2.09949 2.08781 2.09584 2.09961 2.08784 2.09569 2.08417 2.09935 2.09967 -2.75083 1.35484 -0.68434 1.40939 -2.76249 -0.63097 2.92318 -0.22967 -3.11307 -0.00070 -2.40166 1.82515 -0.29066 0.77518 -1.28120 2.88618 0.00246 3.12939 3.11210 -0.04415 -0.00128 -3.13751 -0.00300 -3.12918 0.00271 3.13885 1.14512 -3.00361 -0.93617 -3.06529 -0.93083 1.13660 -0.93854 1.19592 -3.01983 -1.04543 1.06141 -3.13862 3.13678 -1.03957 1.04359 1.05752 -3.11884 -1.03568 1.17953 -0.94024 -3.02323 -3.04258 1.12083 -0.96215 -0.96409 -3.08386 1.11634 -1.09589 3.11029 1.02393 3.12167 1.04467 -1.04169 1.04971 -1.02729 -3.11365 -2.73432 -0.65385 1.40598 1.43354 -2.76917 -0.70934 -0.65629 1.42418 -2.79917 3.13697 -0.02069 0.00608 3.13161 -3.14051 -0.02058 -0.01071 3.10922 0.00251 3.11669 -3.12268 -0.00851 0.00701 3.11933 -3.11350 -0.00118 -0.00614 -3.12008 3.13599 0.02205 0.00134 -3.11057 -3.14079 0.03048 -2.47076 0.66947 0.67139 -2.47157 -3.14147 0.02164 0.00145 -3.11862 -3.13961 0.02478 0.00066 -3.11814 -0.00241 -3.13421 3.11769 -0.01411 -0.00182 -3.13400 3.11704 -0.01515 0.00123 -3.14031 3.13299 -0.00856 0.00086 -3.14078 3.13301 -0.00864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001047 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.381210e-09 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 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4265 0.9643 1.4087 1.3807 1.3584 1.4672 1.3471 1.3209 1.325 1.3624 1.5536 1.5406 1.5391 1.5401 1.5523 1.0969 1.09 1.0921 1.0952 1.0941 1.0922 1.0934 1.0941 1.094 1.0941 1.0918 1.396 1.3945 1.0785 1.3879 1.0838 1.3948 1.0817 1.0794 1.4052 1.4003 1.4844 1.0841 1.0841 1.4042 1.4041 1.3933 1.0844 1.3934 1.0843 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.2386 120.0589 121.4596 109.799 128.7164 102.6512 103.0557 107.5116 111.1551 110.9677 108.6226 109.2253 109.2964 107.8952 109.8805 110.0027 113.9404 108.6744 106.4161 109.0671 106.7465 112.2666 111.8151 105.7813 111.229 111.4523 111.0163 110.1007 108.2138 108.0844 107.8487 112.3389 111.6817 109.1367 107.9437 107.5603 108.0068 112.0965 109.5329 111.5603 107.3149 108.1479 108.015 115.1079 124.7322 120.1567 109.8892 122.9995 127.1052 119.937 119.0182 121.0383 119.1733 121.7404 119.0748 114.6046 121.8859 123.5087 117.6767 121.1098 121.2136 121.2293 118.9357 119.8165 121.824 118.3703 119.7846 120.8924 120.923 118.1846 120.9094 119.6039 119.4754 120.901 119.6657 119.4206 120.2921 119.6227 120.0828 120.2989 119.6246 120.0743 119.4139 120.2839 120.3022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -157.6251 77.6105 -39.226 80.7465 -158.2828 -36.1552 167.4841 -13.1637 -178.3721 -0.0405 -137.6105 104.5671 -16.6599 44.4014 -73.4209 165.3521 0.1417 179.3014 178.3177 -2.5226 -0.0735 -179.766 -0.1728 -179.2892 0.1563 179.8432 65.6079 -172.0924 -53.6383 -175.6316 -53.332 65.1221 -53.7777 68.522 -173.0239 -59.9052 60.8071 -179.8365 179.7193 -59.5684 59.7881 60.5873 -178.7004 -59.3439 67.5793 -53.8746 -173.2207 -174.3299 64.2162 -55.1298 -55.2424 -176.6963 63.9576 -62.7941 178.2026 58.6635 178.8524 59.8491 -59.69 60.1393 -58.864 -178.4031 -156.655 -37.4523 80.5665 82.143 -158.6542 -40.6354 -37.5943 81.6085 -160.3727 179.7335 -1.187 0.3492 179.4287 -179.9354 -1.1779 -0.6138 178.1437 0.1434 178.5736 -178.9172 -0.487 0.401 178.7237 -178.3899 -0.0672 -0.3521 -178.7687 179.6807 1.2642 0.0777 -178.2218 -179.9552 1.7453 -141.5638 38.3572 38.4702 -141.6088 -179.9931 1.2392 0.0838 -178.6839 -179.886 1.4195 0.0371 -178.6575 -0.1385 -179.5774 178.6307 -0.8081 -0.1041 -179.5653 178.5936 -0.8676 0.0704 -179.9261 179.5067 -0.4899 0.0497 -179.9538 179.5085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0525838525 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561473 0.000000 2.679318 2.318306 0.000000 3.223553 3.444188 1.333471 0.000000 4.097226 4.118310 2.166161 2.237492 0.000000 2.386795 3.150076 3.836718 4.621658 5.798963 0.000000 1.403606 2.374944 2.473066 3.419375 4.295472 1.545701 0.000000 2.402067 1.393170 1.452588 2.429196 3.582008 2.596924 1.546559 0.000000 2.872876 4.389940 4.946307 5.764193 6.653762 1.532081 2.482530 3.898060 0.000000 3.751819 2.931688 4.467046 5.382949 6.501817 1.530284 2.547875 3.042478 2.477730 0.000000 2.828011 4.008687 4.280122 4.655080 6.293718 1.530597 2.540826 3.159356 2.492989 2.491963 0.000000 4.762221 1.360092 2.984299 3.821945 4.544432 4.285449 3.661028 2.389778 5.625445 3.810930 4.899764 0.000000 3.325161 2.919271 1.337617 2.188417 1.310611 4.706987 3.199836 2.515172 5.584027 5.294808 5.396813 3.552608 0.000000 5.887197 2.325752 4.224711 5.144678 5.537388 5.141316 4.662896 3.623797 6.342378 4.333997 5.925399 1.391990 4.526091 0.000000 5.211106 2.438686 3.127174 3.473619 4.550556 4.986408 4.357077 2.863555 6.445505 4.690544 5.221882 1.389447 3.875918 2.404684 0.000000 3.978469 4.284046 2.061690 1.307585 1.348172 5.685771 4.323663 3.459996 6.684104 6.474952 5.848954 4.605558 2.077664 5.797280 4.276784 0.000000 7.472989 4.163228 5.356897 5.780102 6.393578 6.913142 6.440655 5.072391 8.302187 6.187111 7.284422 2.806638 5.768073 2.422149 2.430977 6.347297 0.000000 7.136407 3.604440 5.246964 5.970810 6.367991 6.393573 5.959744 4.789112 7.651280 5.518078 7.025726 2.403427 5.531168 1.381252 2.773252 6.551488 1.397260 0.000000 6.597951 3.678009 4.421173 4.624220 5.541566 6.272893 5.728396 4.249357 7.739309 5.800933 6.450157 2.398353 5.020322 2.759719 1.388532 5.268196 1.391904 2.385169 0.000000 8.921623 5.638817 6.733959 7.037409 7.592172 8.347778 7.911104 6.524733 9.744879 7.565087 8.648399 4.282665 7.093076 3.776649 3.783610 7.515202 1.476186 2.504245 2.499014 0.000000 9.563918 6.495115 7.431144 7.534861 8.360163 8.955915 8.626394 7.205599 10.415123 8.206941 9.032984 5.149043 7.947702 4.868406 4.377583 8.078593 2.500563 3.699295 3.015114 1.396350 0.000000 9.836736 6.438400 7.588829 7.991417 8.219671 9.298424 8.789095 7.454473 10.619650 8.460106 9.754171 5.131827 7.741552 4.358424 4.860711 8.325730 2.496771 3.012166 3.685348 1.396374 2.397408 0.000000 10.940943 7.856783 8.760470 8.818814 9.562623 10.333769 10.009763 8.583747 11.788069 9.550045 10.393629 6.503621 9.220877 6.128884 5.744194 9.288908 3.775744 4.870022 4.367448 2.420550 1.386862 2.769422 0.000000 11.180522 7.810002 8.895346 9.212953 9.441305 10.631693 10.150384 8.793973 11.968775 9.767825 11.025961 6.490080 9.044692 5.731857 6.120837 9.505932 3.773382 4.370587 4.855003 2.420830 2.769975 1.386770 2.397579 0.000000 11.688874 8.441079 9.424567 9.588723 10.059212 11.106422 10.707510 9.301334 12.510798 10.265180 11.321154 7.085281 9.719539 6.498581 6.498903 9.947441 4.279213 5.147751 5.136685 2.803100 2.406893 2.406454 1.388302 1.388190 0.000000 2.070867 2.432802 2.861799 4.026427 4.357500 2.154592 1.099920 2.141805 2.636846 2.796484 3.471679 3.791384 3.153816 4.547101 4.741233 4.710578 6.588052 5.909948 6.062451 8.061226 8.923322 8.791558 10.288432 10.174370 10.860386 0.000000 2.820090 2.076853 2.039370 2.451192 4.170803 2.744267 2.189453 1.094226 4.202822 3.158924 2.761870 2.632893 3.321365 3.955495 2.668763 3.698539 4.996165 4.946207 4.001876 6.386845 6.868636 7.468551 8.246176 8.752424 9.101421 3.047459 0.000000 2.575439 4.983181 5.052573 5.720274 6.569850 2.191700 2.753580 4.242366 1.089995 3.452491 2.756537 6.258824 5.644637 7.103860 6.967658 6.550953 8.991179 8.422179 8.312152 10.448036 11.092316 11.349462 12.475784 12.704761 13.229249 2.999985 4.531114 0.000000 3.279709 4.387708 5.127799 6.119562 6.670366 2.182937 2.727808 4.148220 1.093058 2.739555 3.460607 5.665638 5.534643 6.208526 6.662787 6.916237 8.359209 7.557422 7.935052 9.805665 10.600486 10.558624 11.961367 11.923850 12.575878 2.415206 4.683185 1.764650 0.000000 3.862389 5.142152 5.893748 6.660546 7.690950 2.167894 3.447703 4.737405 1.092015 2.695089 2.735212 6.277760 6.610763 6.910681 7.078670 7.654465 8.823839 8.164160 8.308350 10.225878 10.831014 11.128021 12.184628 12.448795 12.941168 3.648275 4.886551 1.759510 1.759305 0.000000 4.143953 2.577730 4.274641 5.088417 6.378800 2.201713 2.914233 2.832969 3.456199 1.090422 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6.622849 5.329235 4.490839 7.625254 7.454549 6.588072 5.703764 3.145802 6.982818 5.174303 1.079390 7.340242 7.694355 6.117275 8.458063 8.850697 9.380987 10.046249 10.517582 10.826670 5.781660 4.589157 7.384338 7.941892 8.560510 7.133779 7.719582 8.429826 6.138509 7.650414 6.289164 4.427935 4.175122 7.566417 4.279216 0.000000 8.049592 4.477622 6.385527 7.243921 7.586964 6.968521 6.744548 5.746957 8.111113 5.834530 7.688283 3.386061 6.636611 2.134808 3.872978 7.870216 2.159832 1.084121 3.389260 2.731353 3.986001 2.798268 4.953100 4.058192 4.989008 6.609459 5.873580 8.975463 7.918186 8.513429 5.099827 5.454013 6.405041 7.172200 8.098656 8.591806 8.259314 6.323893 2.471301 4.954320 8.721868 0.000000 7.233930 4.585320 5.006062 5.011858 6.013115 6.936421 6.442366 4.936531 8.445789 6.486422 6.932410 3.379478 5.632272 3.859413 2.134871 5.619522 2.155028 3.389716 1.084078 2.728110 2.799712 3.981691 4.059887 4.950214 4.988654 6.877986 4.502604 8.966536 8.714702 8.980687 5.482308 6.724838 7.221837 5.992983 7.564771 7.525707 7.456933 6.047468 4.943015 2.435594 6.068982 4.296282 0.000000 9.091377 6.271459 7.161574 7.226435 8.357122 8.291319 8.154725 6.783732 9.779920 7.521207 8.183654 4.969139 7.868660 4.940787 4.051437 7.949640 2.722286 3.978916 2.792595 2.156876 1.084430 3.395579 2.145724 3.867456 3.396605 8.596150 6.230538 10.445850 10.072794 10.103041 6.440555 7.792798 7.998181 7.219119 8.555468 8.932245 9.455284 8.178036 5.924727 4.549406 8.383843 4.457637 2.374548 0.000000 9.759362 6.215967 7.639125 8.278791 8.365242 9.025347 8.586143 7.368212 10.252955 8.037327 9.636735 4.978479 7.708600 4.050574 4.953330 8.655555 2.723948 2.793728 3.976098 2.157417 3.395887 1.084321 3.867485 2.145118 3.396196 8.478865 7.451488 11.035002 10.079634 10.736196 7.227742 7.704903 8.673812 8.986900 10.137038 10.457712 9.847778 7.481311 4.580758 5.918230 9.334535 2.371279 4.452273 4.297842 0.000000 11.545286 8.617823 9.524656 9.550758 10.521568 10.709522 10.592258 9.214638 12.176467 9.846984 10.600602 7.269795 10.122661 7.010336 6.413978 10.153180 4.659467 5.807604 5.064893 3.411685 2.147621 3.868160 1.084819 3.395001 2.154255 10.982201 8.690849 12.878343 12.432822 12.453743 8.775235 10.057671 10.249111 9.633578 10.906157 11.363650 11.882201 10.387743 7.911676 6.924265 10.493178 5.932038 4.570470 2.463128 4.952295 0.000000 12.078611 8.576535 9.893900 10.377069 10.539161 11.281486 10.926095 9.653461 12.552629 10.237579 11.752956 7.275479 10.006442 6.409984 7.021103 10.725552 4.659910 5.064738 5.805277 3.411680 3.868033 2.147734 3.394980 1.084848 2.154147 10.888834 9.603594 13.355441 12.431338 12.963388 9.359550 9.980611 10.772916 11.015749 12.178081 12.594084 12.199169 9.855222 6.956094 7.895840 11.279835 4.566957 5.928547 4.952295 2.462300 4.295361 0.000000 12.860060 9.576502 10.696601 10.924936 11.478800 12.014557 11.791964 10.433792 13.403932 11.018878 12.179505 8.200277 11.045131 7.597235 7.605088 11.377216 5.387225 6.230285 6.229341 3.902848 3.401948 3.402166 2.156125 2.156277 1.084504 11.973636 10.128319 14.176012 13.474259 13.729874 10.018112 10.996956 11.463338 11.303827 12.524885 12.999047 13.091414 11.110617 8.335826 8.310027 11.790956 5.985832 5.985950 4.291647 4.291243 2.485898 2.486027 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4119084 0.1000715 0.0886645 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= 705 705 705 705 705 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 90 90 2120.8827451700 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 -0.0525330701 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 90 90 2112.8609480568 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 -0.0519031668 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 90 90 2123.8810524590 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 -0.0526111090 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 90 90 2121.7823112643 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 -0.0525761393 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 90 90 2121.6621094853 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 -0.0525819052 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 90 90 2121.9892643553 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 -0.0526072742 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 90 90 2122.1393720913 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 -0.0526357281 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 90 90 2122.1258065565 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 -0.0526489238 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 90 90 2122.1369217073 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 -0.0526784408 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 90 90 2122.0056076005 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 -0.0526919705 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 90 90 2121.9239790718 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 -0.0526971502 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 90 90 2121.9272699742 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 -0.0527045111 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 90 90 2121.9095056095 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 -0.0527147484 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 90 90 2121.8495072811 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 -0.0527146563 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 90 90 2121.8210754274 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 -0.0527224110 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 90 90 2121.8238108516 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 -0.0527144528 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 90 90 2121.8455450573 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 -0.0527148978 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 90 90 2121.8237131254 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 -0.0527162813 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= 1.21D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.13D-07 NBFU= 685 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39620034993 -1090.66264353704 -0.266443187109 -1090.99369391847 -0.331050381430 -1091.02164585534 -0.027951936870 -1091.03432715828 -0.012681302945 -1091.03492073529 -0.000593577012 -1091.03498188077 -0.000061145475 -1091.03498590502 -0.000004024258 -1091.03498614488 -0.000000239856 -1091.03498618480 -0.000000039923 -1091.03498618649 -0.000000001682 -1091.03498618683 -0.000000000342 -1091.03498618673 0.000000000098 -1091.03498618690 -0.000000000168 -1091.03498619 14 1.086954263358e+03 -6.810854629823e+03 2.496849839470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. 3.77047996e-02 -1.20114188e+00 -6.27141559e-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 7 7 7 6 6 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 -0.011221970 0.008562705 0.000139552 -0.006592943 -0.010174384 -0.004973972 0.000071325 -0.010518971 0.000198897 0.000616650 0.008175565 0.016659721 0.001044662 0.008368772 -0.013315966 -0.000083320 -0.001509909 0.001369725 0.007478557 -0.009890382 -0.000805203 -0.003987784 0.001517660 0.007914792 -0.004729842 -0.002779244 -0.001107067 0.003860677 -0.004189273 0.001047938 -0.000307771 0.002724014 0.005675239 0.007452561 0.000217504 0.001772071 -0.000413151 -0.013599773 -0.009749112 -0.000903722 -0.004095562 -0.002615334 -0.002256858 0.004930497 0.002526303 -0.000751298 0.017624606 -0.000495310 0.002623513 0.000181523 0.000367645 0.001811834 -0.004482165 -0.002124756 0.000598532 0.004340967 0.002588487 -0.002973842 -0.000235216 -0.000389693 -0.001764410 0.001906194 0.004673166 -0.000364690 -0.002070293 -0.004949357 0.001620247 0.001915200 0.004102721 0.002769592 -0.001600045 -0.003563121 0.005404390 0.000339579 0.000643488 0.000307064 0.002052184 0.000545831 -0.000439621 -0.001201942 -0.001931425 -0.000349860 0.002021655 -0.000234981 0.000743313 -0.000595797 -0.001571926 -0.000026123 -0.000737211 0.001488514 0.001326028 0.002243243 -0.000892987 0.000343297 0.000378562 -0.001885530 -0.001075879 -0.000859022 0.001182980 0.001217024 0.000392853 -0.000640166 -0.000459892 -0.001669442 0.000604080 -0.000860170 0.001218902 -0.001557111 -0.000394761 0.001499203 -0.001758350 0.000061871 -0.000795056 0.001439940 -0.001824361 -0.000071941 -0.000156917 -0.001145272 -0.000672170 -0.000778059 0.000052199 0.000748968 0.000173306 0.001000877 -0.000463671 -0.000251179 0.000738598 0.000679328 0.000329076 -0.000886908 0.000156675 0.000455936 -0.000687122 -0.000259418 -0.000594276 0.000649216 0.000599581 0.001435419 0.001113149 -0.000474052 -0.001212267 0.001596393 0.000148999 0.000219238 0.017624606 0.004086730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03861578311 -1091.03862928273 -0.000013499620 -1091.03862912203 0.000000160697 -1091.03862957844 -0.000000456407 -1091.03862958127 -0.000000002831 -1091.03862958343 -0.000000002161 -1091.03862958349 -0.000000000064 -1091.03862958339 0.000000000101 -1091.03862958351 -0.000000000114 -1091.03862958356 -0.000000000054 -1091.03862958 10 1.086287296671e+03 -6.781766233932e+03 2.482672891112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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) PT118796S Thu Jul 8 04:52:16 2021 3.92339220e-01 -1.20453728e+00 -5.71810927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0386296 2.848E-9 4.63E-6 3.6047186,-2.5512019,-1.0535166,6.0608953,3.3268343,8.7464131 C01[X(C20H23N3O2)] 0.3391848 -1.3442255 0.0990924 0.000011260 -0.000004806 -0.000000016 0.000016143 -0.000000136 -0.000001148 0.000000439 -0.000015280 0.000009240 -0.000000327 0.000005649 -0.000002392 -0.000002611 -0.000005946 0.000009866 0.000004954 -0.000007536 -0.000000432 -0.000011195 0.000004535 -0.000003789 -0.000005818 0.000008880 0.000000106 -0.000002766 -0.000001966 -0.000008850 0.000000923 -0.000003193 -0.000004730 -0.000000373 -0.000004714 -0.000003610 -0.000015272 0.000000947 -0.000002922 -0.000001348 0.000008851 -0.000009221 0.000005981 0.000000418 0.000000366 -0.000000301 0.000000512 0.000000962 -0.000001309 0.000009450 0.000011172 0.000003958 0.000003731 0.000000679 -0.000001221 0.000002517 -0.000002312 -0.000001249 -0.000001205 0.000003580 -0.000002928 0.000001204 0.000002389 -0.000000253 0.000001733 0.000002815 0.000002409 0.000003737 0.000001378 -0.000001124 0.000000826 0.000003454 0.000000067 0.000005150 0.000002428 -0.000000210 0.000002739 0.000003734 0.000003699 -0.000002002 -0.000002563 0.000001258 -0.000001570 0.000003237 0.000000673 -0.000004499 -0.000004790 0.000003052 -0.000002351 -0.000005709 0.000000997 -0.000004749 -0.000006643 -0.000000300 -0.000002581 -0.000004451 0.000002217 -0.000000707 -0.000005119 0.000000099 -0.000004677 -0.000006935 -0.000001241 -0.000005675 -0.000002668 -0.000000296 -0.000007388 -0.000004233 -0.000001598 -0.000005765 -0.000002060 -0.000003404 0.000000603 0.000001565 0.000002325 0.000002721 0.000001845 0.000001766 0.000003055 -0.000003515 -0.000003232 -0.000001413 0.000004043 -0.000002195 0.000001761 0.000007243 0.000000199 0.000003560 -0.000001498 -0.000001799 0.000000307 0.000004328 -0.000001307 -0.000001035 0.000003807 0.000002590 0.000006638 0.000000890 -0.000001794 -0.000000320 0.000004786 0.000000986 0.000006444 0.000001758 -0.000000526 0.000003545 0.000003937 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-178 PAULAPLA Optimization bitertanol_RR CONF53 octanol EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bitertanol_RR CONF53 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 14 14 14 12 12 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 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 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 2 2 2 0 0 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 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 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/bitertanol_RR/octanol/CONF53/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 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4265 0.9643 1.4087 1.3807 1.3584 1.4672 1.3471 1.3209 1.325 1.3624 1.5536 1.5406 1.5391 1.5401 1.5523 1.0969 1.09 1.0921 1.0952 1.0941 1.0922 1.0934 1.0941 1.094 1.0941 1.0918 1.396 1.3945 1.0785 1.3879 1.0838 1.3948 1.0817 1.0794 1.4052 1.4003 1.4844 1.0841 1.0841 1.4042 1.4041 1.3933 1.0844 1.3934 1.0843 1.3952 1.0848 1.3952 1.0848 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.2386 120.0589 121.4596 109.799 128.7164 102.6512 103.0557 107.5116 111.1551 110.9677 108.6226 109.2253 109.2964 107.8952 109.8805 110.0027 113.9404 108.6744 106.4161 109.0671 106.7465 112.2666 111.8151 105.7813 111.229 111.4523 111.0163 110.1007 108.2138 108.0844 107.8487 112.3389 111.6817 109.1367 107.9437 107.5603 108.0068 112.0965 109.5329 111.5603 107.3149 108.1479 108.015 115.1079 124.7322 120.1567 109.8892 122.9995 127.1052 119.937 119.0182 121.0383 119.1733 121.7404 119.0748 114.6046 121.8859 123.5087 117.6767 121.1098 121.2136 121.2293 118.9357 119.8165 121.824 118.3703 119.7846 120.8924 120.923 118.1846 120.9094 119.6039 119.4754 120.901 119.6657 119.4206 120.2921 119.6227 120.0828 120.2989 119.6246 120.0743 119.4139 120.2839 120.3022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -157.6251 77.6105 -39.226 80.7465 -158.2828 -36.1552 167.4841 -13.1637 -178.3721 -0.0405 -137.6105 104.5671 -16.6599 44.4014 -73.4209 165.3521 0.1417 179.3014 178.3177 -2.5226 -0.0735 -179.766 -0.1728 -179.2892 0.1563 179.8432 65.6079 -172.0924 -53.6383 -175.6316 -53.332 65.1221 -53.7777 68.522 -173.0239 -59.9052 60.8071 -179.8365 179.7193 -59.5684 59.7881 60.5873 -178.7004 -59.3439 67.5793 -53.8746 -173.2207 -174.3299 64.2162 -55.1298 -55.2424 -176.6963 63.9576 -62.7941 178.2026 58.6635 178.8524 59.8491 -59.69 60.1393 -58.864 -178.4031 -156.655 -37.4523 80.5665 82.143 -158.6542 -40.6354 -37.5943 81.6085 -160.3727 179.7335 -1.187 0.3492 179.4287 -179.9354 -1.1779 -0.6138 178.1437 0.1434 178.5736 -178.9172 -0.487 0.401 178.7237 -178.3899 -0.0672 -0.3521 -178.7687 179.6807 1.2642 0.0777 -178.2218 -179.9552 1.7453 -141.5638 38.3572 38.4702 -141.6088 -179.9931 1.2392 0.0838 -178.6839 -179.886 1.4195 0.0371 -178.6575 -0.1385 -179.5774 178.6307 -0.8081 -0.1041 -179.5653 178.5936 -0.8676 0.0704 -179.9261 179.5067 -0.4899 0.0497 -179.9538 179.5085 -0.495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00211 0.00300 0.00339 0.00430 0.00477 0.00551 0.00650 0.00783 0.00881 0.01429 0.01610 0.01698 0.01733 0.01773 0.01805 0.02148 0.02159 0.02295 0.02339 0.02345 0.02459 0.02489 0.02622 0.02688 0.02830 0.02836 0.02899 0.02989 0.03650 0.03828 0.04359 0.04466 0.04523 0.04537 0.04560 0.04672 0.04690 0.04759 0.05115 0.05229 0.05775 0.05870 0.06364 0.06856 0.07286 0.07378 0.08175 0.10819 0.10830 0.11090 0.11532 0.11642 0.11752 0.11872 0.11896 0.11931 0.12020 0.12187 0.12442 0.12630 0.12814 0.13394 0.13893 0.14358 0.14548 0.14608 0.15511 0.15767 0.16425 0.16791 0.17495 0.18065 0.18407 0.18494 0.19264 0.19350 0.19401 0.19501 0.19549 0.20055 0.20658 0.21504 0.22957 0.23214 0.24193 0.25248 0.27242 0.27453 0.27791 0.28088 0.29397 0.30217 0.31195 0.31845 0.32249 0.32883 0.33035 0.33128 0.33251 0.33288 0.33387 0.33585 0.33858 0.34045 0.34153 0.34315 0.35059 0.35339 0.35478 0.35546 0.35611 0.35699 0.35777 0.35825 0.35977 0.36156 0.36511 0.36925 0.37335 0.38227 0.38835 0.40039 0.40264 0.40729 0.41158 0.42475 0.44610 0.45410 0.45680 0.45932 0.46412 0.49721 0.49893 0.50194 0.52301 0.55323 0.57126 Angle between quadratic step and forces= 76.95 degrees. 1 2 0.00017048 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A85 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 D116 D117 D118 D119 D120 D121 D122 D123 2.69570 1.82221 2.66213 2.60910 2.56704 2.77256 2.54559 2.49616 2.50388 2.57453 2.93579 2.91129 2.90849 2.91031 2.93342 2.07279 2.05979 2.06378 2.06956 2.06748 2.06393 2.06625 2.06764 2.06738 2.06751 2.06327 2.63798 2.63514 2.03808 2.62267 2.04809 2.63579 2.04414 2.03975 2.65545 2.64616 2.80507 2.04869 2.04861 2.65349 2.65342 2.63293 2.04927 2.63308 2.04907 2.63658 2.05001 2.63649 2.05007 2.04942 1.90657 2.09542 2.11987 1.91635 2.24652 1.79160 1.79866 1.87643 1.94002 1.93675 1.89582 1.90634 1.90758 1.88313 1.91778 1.91991 1.98864 1.89673 1.85731 1.90358 1.86308 1.95942 1.95154 1.84623 1.94131 1.94521 1.93760 1.92162 1.88869 1.88643 1.88231 1.96068 1.94921 1.90480 1.88397 1.87728 1.88507 1.95645 1.91171 1.94710 1.87300 1.88754 1.88522 2.00901 2.17699 2.09713 1.91793 2.14675 2.21840 2.09330 2.07726 2.11252 2.07997 2.12477 2.07825 2.00023 2.12731 2.15563 2.05385 2.11376 2.11558 2.11585 2.07582 2.09119 2.12623 2.06595 2.09064 2.10997 2.11051 2.06271 2.11027 2.08748 2.08524 2.11012 2.08856 2.08428 2.09949 2.08781 2.09584 2.09961 2.08784 2.09569 2.08417 2.09935 2.09967 -2.75108 1.35456 -0.68462 1.40929 -2.76256 -0.63103 2.92315 -0.22975 -3.11318 -0.00071 -2.40176 1.82504 -0.29077 0.77495 -1.28144 2.88594 0.00247 3.12940 3.11223 -0.04403 -0.00128 -3.13751 -0.00302 -3.12919 0.00273 3.13886 1.14507 -3.00358 -0.93617 -3.06535 -0.93082 1.13660 -0.93860 1.19593 -3.01984 -1.04554 1.06128 -3.13874 3.13669 -1.03966 1.04350 1.05745 -3.11891 -1.03575 1.17948 -0.94029 -3.02327 -3.04263 1.12078 -0.96220 -0.96416 -3.08393 1.11627 -1.09596 3.11022 1.02387 3.12156 1.04456 -1.04179 1.04963 -1.02737 -3.11372 -2.73415 -0.65367 1.40615 1.43367 -2.76904 -0.70922 -0.65614 1.42434 -2.79903 3.13694 -0.02072 0.00609 3.13162 -3.14047 -0.02056 -0.01071 3.10919 0.00250 3.11670 -3.12269 -0.00850 0.00700 3.11932 -3.11349 -0.00117 -0.00615 -3.12010 3.13602 0.02206 0.00136 -3.11056 -3.14081 0.03046 -2.47075 0.66946 0.67143 -2.47154 -3.14147 0.02163 0.00146 -3.11862 -3.13960 0.02477 0.00065 -3.11816 -0.00242 -3.13422 3.11769 -0.01410 -0.00182 -3.13401 3.11705 -0.01514 0.00123 -3.14030 3.13298 -0.00855 0.00087 -3.14079 3.13301 -0.00864 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00003 -0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00037 0.00038 0.00039 0.00005 0.00003 0.00003 0.00005 0.00006 0.00012 -0.00000 0.00020 0.00020 0.00020 0.00035 0.00035 0.00035 -0.00000 -0.00002 -0.00014 -0.00015 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00006 0.00000 0.00000 0.00018 0.00019 0.00017 0.00016 0.00017 0.00015 0.00014 0.00015 0.00014 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 0.00010 0.00011 0.00011 0.00009 0.00009 0.00008 0.00013 0.00013 0.00012 0.00011 0.00011 0.00010 -0.00018 -0.00019 -0.00018 -0.00016 -0.00017 -0.00016 -0.00015 -0.00016 -0.00015 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00005 -0.00004 -0.00007 -0.00006 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00003 -0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00037 0.00038 0.00039 0.00005 0.00003 0.00003 0.00005 0.00006 0.00012 -0.00000 0.00020 0.00020 0.00020 0.00035 0.00035 0.00035 -0.00000 -0.00002 -0.00014 -0.00015 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00006 0.00000 0.00000 0.00018 0.00019 0.00017 0.00016 0.00017 0.00015 0.00014 0.00015 0.00014 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 0.00010 0.00011 0.00011 0.00009 0.00009 0.00008 0.00013 0.00013 0.00012 0.00011 0.00011 0.00010 -0.00018 -0.00019 -0.00018 -0.00016 -0.00017 -0.00016 -0.00015 -0.00016 -0.00015 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00005 -0.00004 -0.00007 -0.00006 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 2.69567 1.82220 2.66216 2.60905 2.56706 2.77252 2.54561 2.49615 2.50386 2.57455 2.93580 2.91130 2.90849 2.91030 2.93341 2.07279 2.05980 2.06377 2.06955 2.06748 2.06393 2.06624 2.06764 2.06738 2.06751 2.06328 2.63799 2.63514 2.03808 2.62267 2.04809 2.63579 2.04414 2.03975 2.65546 2.64616 2.80506 2.04869 2.04861 2.65349 2.65343 2.63293 2.04927 2.63307 2.04907 2.63658 2.05001 2.63649 2.05007 2.04942 1.90661 2.09541 2.11988 1.91634 2.24653 1.79162 1.79868 1.87641 1.94005 1.93672 1.89583 1.90636 1.90759 1.88313 1.91772 1.91996 1.98865 1.89672 1.85731 1.90358 1.86309 1.95941 1.95151 1.84625 1.94131 1.94522 1.93758 1.92162 1.88870 1.88643 1.88231 1.96067 1.94922 1.90479 1.88397 1.87730 1.88507 1.95644 1.91171 1.94710 1.87300 1.88754 1.88522 2.00903 2.17698 2.09711 1.91793 2.14673 2.21842 2.09330 2.07725 2.11251 2.07998 2.12476 2.07825 2.00021 2.12732 2.15564 2.05383 2.11377 2.11558 2.11586 2.07581 2.09120 2.12624 2.06594 2.09064 2.10997 2.11051 2.06270 2.11027 2.08748 2.08523 2.11012 2.08857 2.08427 2.09950 2.08781 2.09584 2.09961 2.08784 2.09569 2.08416 2.09935 2.09967 -2.75071 1.35494 -0.68424 1.40934 -2.76253 -0.63100 2.92320 -0.22969 -3.11306 -0.00071 -2.40156 1.82524 -0.29057 0.77530 -1.28109 2.88629 0.00247 3.12938 3.11209 -0.04418 -0.00128 -3.13750 -0.00301 -3.12916 0.00272 3.13885 1.14512 -3.00359 -0.93618 -3.06530 -0.93083 1.13659 -0.93854 1.19593 -3.01983 -1.04537 1.06147 -3.13856 3.13685 -1.03950 1.04365 1.05758 -3.11876 -1.03561 1.17957 -0.94019 -3.02317 -3.04255 1.12088 -0.96211 -0.96406 -3.08382 1.11638 -1.09588 3.11031 1.02395 3.12169 1.04469 -1.04167 1.04974 -1.02726 -3.11362 -2.73433 -0.65386 1.40597 1.43351 -2.76921 -0.70938 -0.65630 1.42417 -2.79919 3.13693 -0.02071 0.00607 3.13161 -3.14047 -0.02054 -0.01070 3.10923 0.00251 3.11669 -3.12270 -0.00852 0.00701 3.11932 -3.11350 -0.00119 -0.00613 -3.12007 3.13601 0.02207 0.00133 -3.11057 -3.14081 0.03047 -2.47081 0.66942 0.67136 -2.47160 -3.14146 0.02164 0.00146 -3.11862 -3.13961 0.02478 0.00065 -3.11814 -0.00242 -3.13422 3.11769 -0.01411 -0.00182 -3.13400 3.11703 -0.01515 0.00123 -3.14031 3.13299 -0.00855 0.00086 -3.14078 3.13301 -0.00864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001171 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.885557e-09 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 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4265 0.9643 1.4087 1.3807 1.3584 1.4672 1.3471 1.3209 1.325 1.3624 1.5536 1.5406 1.5391 1.5401 1.5523 1.0969 1.09 1.0921 1.0952 1.0941 1.0922 1.0934 1.0941 1.094 1.0941 1.0918 1.396 1.3945 1.0785 1.3879 1.0838 1.3948 1.0817 1.0794 1.4052 1.4003 1.4844 1.0841 1.0841 1.4042 1.4041 1.3933 1.0844 1.3934 1.0843 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.2386 120.0589 121.4596 109.799 128.7164 102.6512 103.0557 107.5116 111.1551 110.9677 108.6226 109.2253 109.2964 107.8952 109.8805 110.0027 113.9404 108.6744 106.4161 109.0671 106.7465 112.2666 111.8151 105.7813 111.229 111.4523 111.0163 110.1007 108.2138 108.0844 107.8487 112.3389 111.6817 109.1367 107.9437 107.5603 108.0068 112.0965 109.5329 111.5603 107.3149 108.1479 108.015 115.1079 124.7322 120.1567 109.8892 122.9995 127.1052 119.937 119.0182 121.0383 119.1733 121.7404 119.0748 114.6046 121.8859 123.5087 117.6767 121.1098 121.2136 121.2293 118.9357 119.8165 121.824 118.3703 119.7846 120.8924 120.923 118.1846 120.9094 119.6039 119.4754 120.901 119.6657 119.4206 120.2921 119.6227 120.0828 120.2989 119.6246 120.0743 119.4139 120.2839 120.3022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -157.6251 77.6105 -39.226 80.7465 -158.2828 -36.1552 167.4841 -13.1637 -178.3721 -0.0405 -137.6105 104.5671 -16.6599 44.4014 -73.4209 165.3521 0.1417 179.3014 178.3177 -2.5226 -0.0735 -179.766 -0.1728 -179.2892 0.1563 179.8432 65.6079 -172.0924 -53.6383 -175.6316 -53.332 65.1221 -53.7777 68.522 -173.0239 -59.9052 60.8071 -179.8365 179.7193 -59.5684 59.7881 60.5873 -178.7004 -59.3439 67.5793 -53.8746 -173.2207 -174.3299 64.2162 -55.1298 -55.2424 -176.6963 63.9576 -62.7941 178.2026 58.6635 178.8524 59.8491 -59.69 60.1393 -58.864 -178.4031 -156.655 -37.4523 80.5665 82.143 -158.6542 -40.6354 -37.5943 81.6085 -160.3727 179.7335 -1.187 0.3492 179.4287 -179.9354 -1.1779 -0.6138 178.1437 0.1434 178.5736 -178.9172 -0.487 0.401 178.7237 -178.3899 -0.0672 -0.3521 -178.7687 179.6807 1.2642 0.0777 -178.2218 -179.9552 1.7453 -141.5638 38.3572 38.4702 -141.6088 -179.9931 1.2392 0.0838 -178.6839 -179.886 1.4195 0.0371 -178.6575 -0.1385 -179.5774 178.6307 -0.8081 -0.1041 -179.5653 178.5936 -0.8676 0.0704 -179.9261 179.5067 -0.4899 0.0497 -179.9538 179.5085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.8237131254 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 -0.0527162813 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.593344 0.000000 2.724639 2.342550 0.000000 3.244131 3.513497 1.358418 0.000000 4.168012 4.151387 2.187382 2.258192 0.000000 2.410471 3.164356 3.862097 4.633340 5.861120 0.000000 1.426501 2.377889 2.500984 3.440709 4.358327 1.553552 0.000000 2.439377 1.408737 1.467177 2.465407 3.617780 2.603904 1.552297 0.000000 2.895378 4.392478 4.987515 5.789411 6.741883 1.540589 2.495451 3.912449 0.000000 3.778590 2.920567 4.470110 5.383487 6.542265 1.539109 2.551125 3.023665 2.501328 0.000000 2.840855 4.049738 4.290966 4.637563 6.328845 1.540069 2.549051 3.172483 2.511525 2.511423 0.000000 4.819140 1.380675 3.077706 3.971865 4.679081 4.242849 3.664449 2.416459 5.582511 3.692990 4.877388 0.000000 3.404696 2.924087 1.347067 2.213489 1.324998 4.770644 3.263353 2.537621 5.672386 5.331653 5.440459 3.642591 0.000000 5.921832 2.343207 4.359685 5.335578 5.777166 5.017864 4.635299 3.642633 6.209277 4.106209 5.816043 1.395958 4.703979 0.000000 5.290935 2.458577 3.193122 3.619860 4.631364 4.980622 4.380479 2.894421 6.444068 4.610802 5.238827 1.394454 3.908880 2.418473 0.000000 4.018616 4.349980 2.091911 1.320913 1.362383 5.722084 4.366739 3.503823 6.738049 6.497949 5.853525 4.773858 2.104108 6.045266 4.420622 0.000000 7.539700 4.190223 5.505164 6.012061 6.662223 6.799020 6.432776 5.102278 8.184838 5.957876 7.170408 2.813070 5.948015 2.433721 2.442556 6.647794 0.000000 7.183444 3.628938 5.405936 6.200430 6.663267 6.250257 5.935547 4.814572 7.496588 5.255047 6.885511 2.410093 5.742273 1.387858 2.789104 6.857552 1.405206 0.000000 6.679680 3.704008 4.527912 4.818255 5.710698 6.221076 5.742148 4.281761 7.692148 5.654027 6.408596 2.405443 5.120283 2.775689 1.394802 5.494254 1.400286 2.400690 0.000000 8.997721 5.674170 6.905494 7.298954 7.915791 8.214282 7.905703 6.562220 9.604669 7.306362 8.504916 4.297441 7.310674 3.794992 3.803207 7.866503 1.484378 2.516628 2.513665 0.000000 9.601129 6.523156 7.559962 7.746547 8.629006 8.793293 8.590213 7.214976 10.245394 7.932796 8.850048 5.159092 8.118596 4.881449 4.398255 8.375486 2.513034 3.709897 3.035983 1.404165 0.000000 9.962569 6.492332 7.822873 8.323391 8.643843 9.184373 8.821282 7.530182 10.495354 8.203273 9.630629 5.163435 8.039339 4.392936 4.891711 8.769312 2.513384 3.036793 3.706854 1.404130 2.409505 0.000000 10.992357 7.893729 8.915362 9.061161 9.880842 10.162899 9.981685 8.605741 11.605832 9.259460 10.196854 6.522462 9.428086 6.148784 5.774062 9.631670 3.795109 4.886207 4.396117 2.433694 1.393287 2.783381 0.000000 11.309564 7.868292 9.139910 9.559722 9.894831 10.502721 10.181185 8.871815 11.826610 9.491549 10.880873 6.525928 9.360670 5.768329 6.158560 9.977030 3.795342 4.396631 4.883959 2.433629 2.783223 1.393364 2.409383 0.000000 11.784145 8.492093 9.634195 9.896259 10.464408 10.951343 10.710869 9.355379 12.341748 9.972717 11.142903 7.115774 9.994497 6.528777 6.536719 10.373589 4.302720 5.170455 5.169254 2.818343 2.418463 2.418572 1.395219 1.395173 0.000000 2.075689 2.412940 2.887934 4.052240 4.426707 2.169768 1.096873 2.138958 2.652731 2.817415 3.485070 3.791513 3.222525 4.534391 4.750762 4.758736 6.593364 5.905541 6.074653 8.074938 8.909680 8.844733 10.285942 10.229695 10.889986 0.000000 2.880990 2.082377 2.051965 2.495541 4.204115 2.738939 2.196143 1.089994 4.213293 3.102889 2.775896 2.610698 3.336204 3.901059 2.676779 3.747626 4.953133 4.889264 3.988105 6.344024 6.799955 7.457031 8.185715 8.739292 9.066700 3.040900 0.000000 2.564268 4.967741 5.071792 5.721129 6.633472 2.190151 2.741133 4.240014 1.092103 3.469522 2.772079 6.220858 5.709450 6.989816 6.972729 6.578585 8.901904 8.295949 8.283794 10.343710 10.955204 11.269923 12.332104 12.612196 13.106954 2.979938 4.543260 0.000000 3.314773 4.366927 5.176734 6.160514 6.778241 2.186999 2.743450 4.157201 1.095162 2.746231 3.476800 5.606255 5.636738 6.063896 6.641259 6.990192 8.234245 7.395210 7.874023 9.662171 10.432662 10.429998 11.783339 11.780509 12.409327 2.438282 4.681454 1.771931 0.000000 3.876864 5.156299 5.929929 6.673912 7.773213 2.174606 3.461020 4.751377 1.094064 2.733792 2.742446 6.224166 6.696361 6.747990 7.066905 7.697390 8.661346 7.962871 8.233538 10.025188 10.597825 10.933136 11.927050 12.225299 12.688548 3.674245 4.888916 1.769593 1.769420 0.000000 4.140667 2.546440 4.224048 5.042438 6.355305 2.199900 2.885818 2.771503 3.474341 1.092184 2.743390 2.961002 5.191883 3.424783 3.728174 6.209678 5.007418 4.443081 4.676398 6.327019 6.883334 7.300203 8.212086 8.563876 8.974520 3.303180 2.604393 4.343385 3.782811 3.721832 0.000000 4.104488 2.778933 4.613956 5.718964 6.519203 2.192688 2.768476 3.262183 2.793327 1.093410 3.479410 3.613482 5.230307 3.764572 4.773980 6.698601 5.910720 4.994207 5.787181 7.269370 8.064368 8.008197 9.373501 9.324553 9.947688 2.595828 3.642065 3.798200 2.589334 3.143974 1.767551 0.000000 4.564674 3.986923 5.514360 6.348366 7.606060 2.161048 3.490857 4.065471 2.680535 1.094146 2.766639 4.631633 6.411134 4.901551 5.488256 7.505132 6.638786 5.929773 6.417915 7.896356 8.438370 8.793943 9.715075 10.024582 10.448133 3.765681 4.006113 3.698178 3.011335 2.452482 1.763834 1.769846 0.000000 3.238760 3.771834 3.967851 4.156927 6.062503 2.199145 2.841666 2.886252 3.483992 2.779210 1.094010 4.343642 5.240766 5.368866 4.465713 5.451197 6.412961 6.305255 5.560739 7.695005 7.940046 8.890235 9.275688 10.100701 10.279533 3.858103 2.154100 3.790609 4.346025 3.752280 2.561575 3.777759 3.155288 0.000000 3.836967 4.858320 5.353045 5.700923 7.415462 2.166920 3.495464 4.156468 2.737856 2.730219 1.094079 5.589601 6.497325 6.376014 5.978212 6.934556 7.697766 7.377904 7.038330 8.964785 9.243661 10.093484 10.548876 11.300382 11.513399 4.309287 3.714610 3.105146 3.741658 2.513027 3.036446 3.755724 2.532634 1.762480 0.000000 2.510375 4.668539 4.381590 4.529294 6.215113 2.190836 2.799915 3.559591 2.766194 3.477404 1.091838 5.588142 5.485836 6.641280 5.854314 5.656101 7.961054 7.740592 7.082560 9.310509 9.632740 10.455105 10.985601 11.713149 11.960490 3.766408 3.222928 2.578448 3.783634 3.094579 3.770133 4.343225 3.758981 1.770045 1.768613 0.000000 0.964270 3.795546 2.584510 3.141862 3.550680 3.230986 1.967538 2.748091 3.586775 4.483958 3.797355 5.036417 2.895396 6.127525 5.516324 3.611154 7.765200 7.397551 6.907350 9.225598 9.902767 10.117293 11.285995 11.475000 12.014799 2.220219 3.391563 3.197621 3.780550 4.630774 4.827984 4.631848 5.341282 4.127690 4.796626 3.448597 0.000000 3.736406 2.823632 2.135479 3.240022 2.154761 4.835619 3.359008 2.862577 5.589737 5.235520 5.772471 3.632587 1.078506 4.435292 4.224492 3.161969 5.985167 5.547994 5.386455 7.359828 8.314900 7.944593 9.611266 9.293410 10.056735 2.965756 3.839415 5.723511 5.348981 6.622477 5.201051 4.915688 6.316473 5.689884 6.772953 5.919205 3.195403 0.000000 5.941758 2.525828 4.742567 5.879266 6.146809 4.885316 4.583332 3.916890 5.868428 3.869141 5.909343 2.142697 4.963545 1.083804 3.393138 6.565054 3.419690 2.156828 3.859324 4.671857 5.812430 5.078941 7.022511 6.428140 7.292863 4.267734 4.356659 6.711420 5.557244 6.383554 3.435252 3.266654 4.615544 5.652531 6.409325 6.755281 6.128884 4.489319 0.000000 4.828274 2.758591 2.662019 2.739621 4.087034 4.881993 4.174866 2.643771 6.363492 4.831229 4.926353 2.168329 3.555429 3.409383 1.081712 3.611738 3.409926 3.870294 2.140550 4.653657 5.052380 5.798284 6.399813 7.004143 7.268352 4.718238 2.241887 6.741924 6.682604 7.031810 4.014219 5.146987 5.725768 4.093341 5.755359 5.376286 5.044085 4.131914 4.299125 0.000000 4.830068 5.379413 3.133091 2.101469 2.155188 6.622849 5.329235 4.490839 7.625254 7.454549 6.588072 5.703764 3.145802 6.982818 5.174303 1.079390 7.340242 7.694355 6.117275 8.458063 8.850697 9.380987 10.046249 10.517582 10.826670 5.781660 4.589157 7.384338 7.941892 8.560510 7.133779 7.719582 8.429826 6.138509 7.650414 6.289164 4.427935 4.175122 7.566417 4.279216 0.000000 8.049592 4.477622 6.385527 7.243921 7.586964 6.968521 6.744548 5.746957 8.111113 5.834530 7.688283 3.386061 6.636611 2.134808 3.872978 7.870216 2.159832 1.084121 3.389260 2.731353 3.986001 2.798268 4.953100 4.058192 4.989008 6.609459 5.873580 8.975463 7.918186 8.513429 5.099827 5.454013 6.405041 7.172200 8.098656 8.591806 8.259314 6.323893 2.471301 4.954320 8.721868 0.000000 7.233930 4.585320 5.006062 5.011858 6.013115 6.936421 6.442366 4.936531 8.445789 6.486422 6.932410 3.379478 5.632272 3.859413 2.134871 5.619522 2.155028 3.389716 1.084078 2.728110 2.799712 3.981691 4.059887 4.950214 4.988654 6.877986 4.502604 8.966536 8.714702 8.980687 5.482308 6.724838 7.221837 5.992983 7.564771 7.525707 7.456933 6.047468 4.943015 2.435594 6.068982 4.296282 0.000000 9.091377 6.271459 7.161574 7.226435 8.357122 8.291319 8.154725 6.783732 9.779920 7.521207 8.183654 4.969139 7.868660 4.940787 4.051437 7.949640 2.722286 3.978916 2.792595 2.156876 1.084430 3.395579 2.145724 3.867456 3.396605 8.596150 6.230538 10.445850 10.072794 10.103041 6.440555 7.792798 7.998181 7.219119 8.555468 8.932245 9.455284 8.178036 5.924727 4.549406 8.383843 4.457637 2.374548 0.000000 9.759362 6.215967 7.639125 8.278791 8.365242 9.025347 8.586143 7.368212 10.252955 8.037327 9.636735 4.978479 7.708600 4.050574 4.953330 8.655555 2.723948 2.793728 3.976098 2.157417 3.395887 1.084321 3.867485 2.145118 3.396196 8.478865 7.451488 11.035002 10.079634 10.736196 7.227742 7.704903 8.673812 8.986900 10.137038 10.457712 9.847778 7.481311 4.580758 5.918230 9.334535 2.371279 4.452273 4.297842 0.000000 11.545286 8.617823 9.524656 9.550758 10.521568 10.709522 10.592258 9.214638 12.176467 9.846984 10.600602 7.269795 10.122661 7.010336 6.413978 10.153180 4.659467 5.807604 5.064893 3.411685 2.147621 3.868160 1.084819 3.395001 2.154255 10.982201 8.690849 12.878343 12.432822 12.453743 8.775235 10.057671 10.249111 9.633578 10.906157 11.363650 11.882201 10.387743 7.911676 6.924265 10.493178 5.932038 4.570470 2.463128 4.952295 0.000000 12.078611 8.576535 9.893900 10.377069 10.539161 11.281486 10.926095 9.653461 12.552629 10.237579 11.752956 7.275479 10.006442 6.409984 7.021103 10.725552 4.659910 5.064738 5.805277 3.411680 3.868033 2.147734 3.394980 1.084848 2.154147 10.888834 9.603594 13.355441 12.431338 12.963388 9.359550 9.980611 10.772916 11.015749 12.178081 12.594084 12.199169 9.855222 6.956094 7.895840 11.279835 4.566957 5.928547 4.952295 2.462300 4.295361 0.000000 12.860060 9.576502 10.696601 10.924936 11.478800 12.014557 11.791964 10.433792 13.403932 11.018878 12.179505 8.200277 11.045131 7.597235 7.605088 11.377216 5.387225 6.230285 6.229341 3.902848 3.401948 3.402166 2.156125 2.156277 1.084504 11.973636 10.128319 14.176012 13.474259 13.729874 10.018112 10.996956 11.463338 11.303827 12.524885 12.999047 13.091414 11.110617 8.335826 8.310027 11.790956 5.985832 5.985950 4.291647 4.291243 2.485898 2.486027 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4119084 0.1000715 0.0886645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.21D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.13D-07 NBFU= 685 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= 705 705 705 705 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03862958342 -1091.03862958 1 1.086287296675e+03 -6.781766232641e+03 2.482672889816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. 14942 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 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= 5.36D-14 1.00D-09 XBig12= 3.53D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 5.26D+01 1.23D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 4.33D-01 8.11D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.82D-03 3.59D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 4.69D-06 1.81D-04. 124 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 7.48D-09 8.80D-06. 45 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.02D-11 2.77D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.33D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 892 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.468 -8.437 301.168 8.199 22.816 344.118 457.449 -9.165 329.168 8.537 28.270 408.729 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81103.200S Thu Jul 8 06:16:54 2021 3.92339170e-01 -1.20453733e+00 -5.71810940e-01 4.48467685e+02 -8.43685871e+00 3.01168004e+02 8.19880683e+00 2.28159849e+01 3.44117790e+02 -10.1962 -4.9693 -0.0008 -0.0002 0.0006 5.1108 16.2164 29.5515 38.7429 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 15.9210 29.4667 38.3127 52.6446 58.7436 64.5087 70.5974 77.2626 94.7693 142.8540 170.5613 188.3842 217.6742 234.4356 249.0980 262.2904 279.4598 294.5642 302.1167 324.1768 334.8557 344.8987 352.1390 366.2247 395.5046 399.1266 415.6733 426.0042 436.0105 474.1722 509.2334 531.1575 548.9047 561.6215 611.3166 616.7211 630.9792 652.5378 677.4986 692.6720 710.6828 731.4302 736.5542 755.9807 778.8016 811.4477 830.7299 841.0500 853.9153 857.7079 881.5220 903.6115 912.1907 935.8705 947.0409 947.8895 949.6093 963.9976 974.7479 981.5875 993.2601 1009.7236 1009.8974 1018.0147 1024.4013 1032.0063 1036.5565 1045.6493 1061.5341 1072.2964 1089.5853 1100.5455 1105.1196 1142.1045 1146.3817 1181.9978 1188.3258 1193.6068 1206.8405 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF53/ #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 bitertanol_RR CONF53 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 14 14 14 12 12 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 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 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 2 2 2 0 0 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 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 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 90 90 2121.8237131254 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 -0.0527162813 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.593344 0.000000 2.724639 2.342550 0.000000 3.244131 3.513497 1.358418 0.000000 4.168012 4.151387 2.187382 2.258192 0.000000 2.410471 3.164356 3.862097 4.633340 5.861120 0.000000 1.426501 2.377889 2.500984 3.440709 4.358327 1.553552 0.000000 2.439377 1.408737 1.467177 2.465407 3.617780 2.603904 1.552297 0.000000 2.895378 4.392478 4.987515 5.789411 6.741883 1.540589 2.495451 3.912449 0.000000 3.778590 2.920567 4.470110 5.383487 6.542265 1.539109 2.551125 3.023665 2.501328 0.000000 2.840855 4.049738 4.290966 4.637563 6.328845 1.540069 2.549051 3.172483 2.511525 2.511423 0.000000 4.819140 1.380675 3.077706 3.971865 4.679081 4.242849 3.664449 2.416459 5.582511 3.692990 4.877388 0.000000 3.404696 2.924087 1.347067 2.213489 1.324998 4.770644 3.263353 2.537621 5.672386 5.331653 5.440459 3.642591 0.000000 5.921832 2.343207 4.359685 5.335578 5.777166 5.017864 4.635299 3.642633 6.209277 4.106209 5.816043 1.395958 4.703979 0.000000 5.290935 2.458577 3.193122 3.619860 4.631364 4.980622 4.380479 2.894421 6.444068 4.610802 5.238827 1.394454 3.908880 2.418473 0.000000 4.018616 4.349980 2.091911 1.320913 1.362383 5.722084 4.366739 3.503823 6.738049 6.497949 5.853525 4.773858 2.104108 6.045266 4.420622 0.000000 7.539700 4.190223 5.505164 6.012061 6.662223 6.799020 6.432776 5.102278 8.184838 5.957876 7.170408 2.813070 5.948015 2.433721 2.442556 6.647794 0.000000 7.183444 3.628938 5.405936 6.200430 6.663267 6.250257 5.935547 4.814572 7.496588 5.255047 6.885511 2.410093 5.742273 1.387858 2.789104 6.857552 1.405206 0.000000 6.679680 3.704008 4.527912 4.818255 5.710698 6.221076 5.742148 4.281761 7.692148 5.654027 6.408596 2.405443 5.120283 2.775689 1.394802 5.494254 1.400286 2.400690 0.000000 8.997721 5.674170 6.905494 7.298954 7.915791 8.214282 7.905703 6.562220 9.604669 7.306362 8.504916 4.297441 7.310674 3.794992 3.803207 7.866503 1.484378 2.516628 2.513665 0.000000 9.601129 6.523156 7.559962 7.746547 8.629006 8.793293 8.590213 7.214976 10.245394 7.932796 8.850048 5.159092 8.118596 4.881449 4.398255 8.375486 2.513034 3.709897 3.035983 1.404165 0.000000 9.962569 6.492332 7.822873 8.323391 8.643843 9.184373 8.821282 7.530182 10.495354 8.203273 9.630629 5.163435 8.039339 4.392936 4.891711 8.769312 2.513384 3.036793 3.706854 1.404130 2.409505 0.000000 10.992357 7.893729 8.915362 9.061161 9.880842 10.162899 9.981685 8.605741 11.605832 9.259460 10.196854 6.522462 9.428086 6.148784 5.774062 9.631670 3.795109 4.886207 4.396117 2.433694 1.393287 2.783381 0.000000 11.309564 7.868292 9.139910 9.559722 9.894831 10.502721 10.181185 8.871815 11.826610 9.491549 10.880873 6.525928 9.360670 5.768329 6.158560 9.977030 3.795342 4.396631 4.883959 2.433629 2.783223 1.393364 2.409383 0.000000 11.784145 8.492093 9.634195 9.896259 10.464408 10.951343 10.710869 9.355379 12.341748 9.972717 11.142903 7.115774 9.994497 6.528777 6.536719 10.373589 4.302720 5.170455 5.169254 2.818343 2.418463 2.418572 1.395219 1.395173 0.000000 2.075689 2.412940 2.887934 4.052240 4.426707 2.169768 1.096873 2.138958 2.652731 2.817415 3.485070 3.791513 3.222525 4.534391 4.750762 4.758736 6.593364 5.905541 6.074653 8.074938 8.909680 8.844733 10.285942 10.229695 10.889986 0.000000 2.880990 2.082377 2.051965 2.495541 4.204115 2.738939 2.196143 1.089994 4.213293 3.102889 2.775896 2.610698 3.336204 3.901059 2.676779 3.747626 4.953133 4.889264 3.988105 6.344024 6.799955 7.457031 8.185715 8.739292 9.066700 3.040900 0.000000 2.564268 4.967741 5.071792 5.721129 6.633472 2.190151 2.741133 4.240014 1.092103 3.469522 2.772079 6.220858 5.709450 6.989816 6.972729 6.578585 8.901904 8.295949 8.283794 10.343710 10.955204 11.269923 12.332104 12.612196 13.106954 2.979938 4.543260 0.000000 3.314773 4.366927 5.176734 6.160514 6.778241 2.186999 2.743450 4.157201 1.095162 2.746231 3.476800 5.606255 5.636738 6.063896 6.641259 6.990192 8.234245 7.395210 7.874023 9.662171 10.432662 10.429998 11.783339 11.780509 12.409327 2.438282 4.681454 1.771931 0.000000 3.876864 5.156299 5.929929 6.673912 7.773213 2.174606 3.461020 4.751377 1.094064 2.733792 2.742446 6.224166 6.696361 6.747990 7.066905 7.697390 8.661346 7.962871 8.233538 10.025188 10.597825 10.933136 11.927050 12.225299 12.688548 3.674245 4.888916 1.769593 1.769420 0.000000 4.140667 2.546440 4.224048 5.042438 6.355305 2.199900 2.885818 2.771503 3.474341 1.092184 2.743390 2.961002 5.191883 3.424783 3.728174 6.209678 5.007418 4.443081 4.676398 6.327019 6.883334 7.300203 8.212086 8.563876 8.974520 3.303180 2.604393 4.343385 3.782811 3.721832 0.000000 4.104488 2.778933 4.613956 5.718964 6.519203 2.192688 2.768476 3.262183 2.793327 1.093410 3.479410 3.613482 5.230307 3.764572 4.773980 6.698601 5.910720 4.994207 5.787181 7.269370 8.064368 8.008197 9.373501 9.324553 9.947688 2.595828 3.642065 3.798200 2.589334 3.143974 1.767551 0.000000 4.564674 3.986923 5.514360 6.348366 7.606060 2.161048 3.490857 4.065471 2.680535 1.094146 2.766639 4.631633 6.411134 4.901551 5.488256 7.505132 6.638786 5.929773 6.417915 7.896356 8.438370 8.793943 9.715075 10.024582 10.448133 3.765681 4.006113 3.698178 3.011335 2.452482 1.763834 1.769846 0.000000 3.238760 3.771834 3.967851 4.156927 6.062503 2.199145 2.841666 2.886252 3.483992 2.779210 1.094010 4.343642 5.240766 5.368866 4.465713 5.451197 6.412961 6.305255 5.560739 7.695005 7.940046 8.890235 9.275688 10.100701 10.279533 3.858103 2.154100 3.790609 4.346025 3.752280 2.561575 3.777759 3.155288 0.000000 3.836967 4.858320 5.353045 5.700923 7.415462 2.166920 3.495464 4.156468 2.737856 2.730219 1.094079 5.589601 6.497325 6.376014 5.978212 6.934556 7.697766 7.377904 7.038330 8.964785 9.243661 10.093484 10.548876 11.300382 11.513399 4.309287 3.714610 3.105146 3.741658 2.513027 3.036446 3.755724 2.532634 1.762480 0.000000 2.510375 4.668539 4.381590 4.529294 6.215113 2.190836 2.799915 3.559591 2.766194 3.477404 1.091838 5.588142 5.485836 6.641280 5.854314 5.656101 7.961054 7.740592 7.082560 9.310509 9.632740 10.455105 10.985601 11.713149 11.960490 3.766408 3.222928 2.578448 3.783634 3.094579 3.770133 4.343225 3.758981 1.770045 1.768613 0.000000 0.964270 3.795546 2.584510 3.141862 3.550680 3.230986 1.967538 2.748091 3.586775 4.483958 3.797355 5.036417 2.895396 6.127525 5.516324 3.611154 7.765200 7.397551 6.907350 9.225598 9.902767 10.117293 11.285995 11.475000 12.014799 2.220219 3.391563 3.197621 3.780550 4.630774 4.827984 4.631848 5.341282 4.127690 4.796626 3.448597 0.000000 3.736406 2.823632 2.135479 3.240022 2.154761 4.835619 3.359008 2.862577 5.589737 5.235520 5.772471 3.632587 1.078506 4.435292 4.224492 3.161969 5.985167 5.547994 5.386455 7.359828 8.314900 7.944593 9.611266 9.293410 10.056735 2.965756 3.839415 5.723511 5.348981 6.622477 5.201051 4.915688 6.316473 5.689884 6.772953 5.919205 3.195403 0.000000 5.941758 2.525828 4.742567 5.879266 6.146809 4.885316 4.583332 3.916890 5.868428 3.869141 5.909343 2.142697 4.963545 1.083804 3.393138 6.565054 3.419690 2.156828 3.859324 4.671857 5.812430 5.078941 7.022511 6.428140 7.292863 4.267734 4.356659 6.711420 5.557244 6.383554 3.435252 3.266654 4.615544 5.652531 6.409325 6.755281 6.128884 4.489319 0.000000 4.828274 2.758591 2.662019 2.739621 4.087034 4.881993 4.174866 2.643771 6.363492 4.831229 4.926353 2.168329 3.555429 3.409383 1.081712 3.611738 3.409926 3.870294 2.140550 4.653657 5.052380 5.798284 6.399813 7.004143 7.268352 4.718238 2.241887 6.741924 6.682604 7.031810 4.014219 5.146987 5.725768 4.093341 5.755359 5.376286 5.044085 4.131914 4.299125 0.000000 4.830068 5.379413 3.133091 2.101469 2.155188 6.622849 5.329235 4.490839 7.625254 7.454549 6.588072 5.703764 3.145802 6.982818 5.174303 1.079390 7.340242 7.694355 6.117275 8.458063 8.850697 9.380987 10.046249 10.517582 10.826670 5.781660 4.589157 7.384338 7.941892 8.560510 7.133779 7.719582 8.429826 6.138509 7.650414 6.289164 4.427935 4.175122 7.566417 4.279216 0.000000 8.049592 4.477622 6.385527 7.243921 7.586964 6.968521 6.744548 5.746957 8.111113 5.834530 7.688283 3.386061 6.636611 2.134808 3.872978 7.870216 2.159832 1.084121 3.389260 2.731353 3.986001 2.798268 4.953100 4.058192 4.989008 6.609459 5.873580 8.975463 7.918186 8.513429 5.099827 5.454013 6.405041 7.172200 8.098656 8.591806 8.259314 6.323893 2.471301 4.954320 8.721868 0.000000 7.233930 4.585320 5.006062 5.011858 6.013115 6.936421 6.442366 4.936531 8.445789 6.486422 6.932410 3.379478 5.632272 3.859413 2.134871 5.619522 2.155028 3.389716 1.084078 2.728110 2.799712 3.981691 4.059887 4.950214 4.988654 6.877986 4.502604 8.966536 8.714702 8.980687 5.482308 6.724838 7.221837 5.992983 7.564771 7.525707 7.456933 6.047468 4.943015 2.435594 6.068982 4.296282 0.000000 9.091377 6.271459 7.161574 7.226435 8.357122 8.291319 8.154725 6.783732 9.779920 7.521207 8.183654 4.969139 7.868660 4.940787 4.051437 7.949640 2.722286 3.978916 2.792595 2.156876 1.084430 3.395579 2.145724 3.867456 3.396605 8.596150 6.230538 10.445850 10.072794 10.103041 6.440555 7.792798 7.998181 7.219119 8.555468 8.932245 9.455284 8.178036 5.924727 4.549406 8.383843 4.457637 2.374548 0.000000 9.759362 6.215967 7.639125 8.278791 8.365242 9.025347 8.586143 7.368212 10.252955 8.037327 9.636735 4.978479 7.708600 4.050574 4.953330 8.655555 2.723948 2.793728 3.976098 2.157417 3.395887 1.084321 3.867485 2.145118 3.396196 8.478865 7.451488 11.035002 10.079634 10.736196 7.227742 7.704903 8.673812 8.986900 10.137038 10.457712 9.847778 7.481311 4.580758 5.918230 9.334535 2.371279 4.452273 4.297842 0.000000 11.545286 8.617823 9.524656 9.550758 10.521568 10.709522 10.592258 9.214638 12.176467 9.846984 10.600602 7.269795 10.122661 7.010336 6.413978 10.153180 4.659467 5.807604 5.064893 3.411685 2.147621 3.868160 1.084819 3.395001 2.154255 10.982201 8.690849 12.878343 12.432822 12.453743 8.775235 10.057671 10.249111 9.633578 10.906157 11.363650 11.882201 10.387743 7.911676 6.924265 10.493178 5.932038 4.570470 2.463128 4.952295 0.000000 12.078611 8.576535 9.893900 10.377069 10.539161 11.281486 10.926095 9.653461 12.552629 10.237579 11.752956 7.275479 10.006442 6.409984 7.021103 10.725552 4.659910 5.064738 5.805277 3.411680 3.868033 2.147734 3.394980 1.084848 2.154147 10.888834 9.603594 13.355441 12.431338 12.963388 9.359550 9.980611 10.772916 11.015749 12.178081 12.594084 12.199169 9.855222 6.956094 7.895840 11.279835 4.566957 5.928547 4.952295 2.462300 4.295361 0.000000 12.860060 9.576502 10.696601 10.924936 11.478800 12.014557 11.791964 10.433792 13.403932 11.018878 12.179505 8.200277 11.045131 7.597235 7.605088 11.377216 5.387225 6.230285 6.229341 3.902848 3.401948 3.402166 2.156125 2.156277 1.084504 11.973636 10.128319 14.176012 13.474259 13.729874 10.018112 10.996956 11.463338 11.303827 12.524885 12.999047 13.091414 11.110617 8.335826 8.310027 11.790956 5.985832 5.985950 4.291647 4.291243 2.485898 2.486027 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4119084 0.1000715 0.0886645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.21D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.13D-07 NBFU= 685 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03862958350 -1091.03862958 1 1.086287296633e+03 -6.781766232567e+03 2.482672889785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. PT670.400S Thu Jul 8 06:17:40 2021 GINC-CIBELES2-178 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF53 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0386296 RMSD=1.792e-09 Dipole=0.3391848,-1.3442255,0.0990924 Quadrupole=3.6047178,-2.5512014,-1.0535164,6.0608948,3.3268341,8.7464127 PG=C01 [X(C20H23N3O2)] 0 -4.6809858031 0.4596299415 -0.0922529836 0 -1.3064252241 -0.6353697475 -0.6627229003 0 -2.2834715903 1.4819254172 -0.8862889818 0 -2.3436677663 2.7007121313 -0.2894337921 0 -2.3641520781 2.9143929811 -2.5374001499 0 -3.8245794474 -1.4775225625 1.0585634884 0 -3.6179072778 -0.4910453458 -0.1236687325 0 -2.2511287059 0.2444299198 -0.0987825038 0 -5.120223272 -2.2646521678 0.784428593 0 -2.6563055157 -2.4742664755 1.1610082934 0 -3.9645594357 -0.7187555833 2.3914136907 0 0.0370685907 -0.4770791275 -0.3866209571 0 -2.2985088928 1.6283530926 -2.2252897185 0 0.8496569811 -1.5472102044 -0.7650626224 0 0.597774108 0.6511306325 0.2110852008 0 -2.3914303072 3.5255162514 -1.3200781047 0 2.8108631652 -0.3727965192 0.0700544683 0 2.2179227636 -1.4915075566 -0.5394625831 0 1.9738584123 0.6885744507 0.4357242306 0 4.2736605708 -0.3189928504 0.3164394416 0 4.7861229202 0.2514378781 1.492734348 0 5.1825856298 -0.8384304132 -0.6193065725 0 6.159092286 0.3022552334 1.7242980886 0 6.5554991564 -0.7898023167 -0.3864834183 0 7.0507735926 -0.218784511 0.7861837543 0 -3.6483194029 -1.0570137274 -1.0627560616 0 -1.9828277876 0.544575562 0.9141415713 0 -5.9830166521 -1.5995161152 0.7078116857 0 -5.0436971789 -2.8347761113 -0.1474951376 0 -5.3086734931 -2.973187497 1.5964881675 0 -1.7219050557 -1.9900530696 1.4530670988 0 -2.4847671449 -2.9942519883 0.2145753737 0 -2.8909174154 -3.2249332864 1.9216731924 0 -3.0595584613 -0.1577399617 2.6425953433 0 -4.1407563601 -1.4323453231 3.2018169327 0 -4.8028547718 -0.0195664354 2.3689464945 0 -4.787282558 0.8464993571 -0.9690936187 0 -2.2478212804 0.7949190373 -2.9079275259 0 0.3932634316 -2.4188355565 -1.2196023521 0 -0.003434405 1.5068594862 0.4874486219 0 -2.4424934651 4.5960328437 -1.1917452862 0 2.8305605115 -2.3412975898 -0.8184777492 0 2.398874301 1.580476424 0.8819264381 0 4.1040700354 0.6401901486 2.2408406191 0 4.8142274814 -1.2647017683 -1.5457820468 0 6.5319563287 0.7415197868 2.6434556618 0 7.239502424 -1.1909705604 -1.1268207911 0 8.1193843733 -0.1802345308 0.9671112773 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF53/ #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 bitertanol_RR CONF53 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 14 14 14 12 12 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 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 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 2 2 2 0 0 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 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 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 90 90 2121.8237131254 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 -0.0527162813 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.593344 0.000000 2.724639 2.342550 0.000000 3.244131 3.513497 1.358418 0.000000 4.168012 4.151387 2.187382 2.258192 0.000000 2.410471 3.164356 3.862097 4.633340 5.861120 0.000000 1.426501 2.377889 2.500984 3.440709 4.358327 1.553552 0.000000 2.439377 1.408737 1.467177 2.465407 3.617780 2.603904 1.552297 0.000000 2.895378 4.392478 4.987515 5.789411 6.741883 1.540589 2.495451 3.912449 0.000000 3.778590 2.920567 4.470110 5.383487 6.542265 1.539109 2.551125 3.023665 2.501328 0.000000 2.840855 4.049738 4.290966 4.637563 6.328845 1.540069 2.549051 3.172483 2.511525 2.511423 0.000000 4.819140 1.380675 3.077706 3.971865 4.679081 4.242849 3.664449 2.416459 5.582511 3.692990 4.877388 0.000000 3.404696 2.924087 1.347067 2.213489 1.324998 4.770644 3.263353 2.537621 5.672386 5.331653 5.440459 3.642591 0.000000 5.921832 2.343207 4.359685 5.335578 5.777166 5.017864 4.635299 3.642633 6.209277 4.106209 5.816043 1.395958 4.703979 0.000000 5.290935 2.458577 3.193122 3.619860 4.631364 4.980622 4.380479 2.894421 6.444068 4.610802 5.238827 1.394454 3.908880 2.418473 0.000000 4.018616 4.349980 2.091911 1.320913 1.362383 5.722084 4.366739 3.503823 6.738049 6.497949 5.853525 4.773858 2.104108 6.045266 4.420622 0.000000 7.539700 4.190223 5.505164 6.012061 6.662223 6.799020 6.432776 5.102278 8.184838 5.957876 7.170408 2.813070 5.948015 2.433721 2.442556 6.647794 0.000000 7.183444 3.628938 5.405936 6.200430 6.663267 6.250257 5.935547 4.814572 7.496588 5.255047 6.885511 2.410093 5.742273 1.387858 2.789104 6.857552 1.405206 0.000000 6.679680 3.704008 4.527912 4.818255 5.710698 6.221076 5.742148 4.281761 7.692148 5.654027 6.408596 2.405443 5.120283 2.775689 1.394802 5.494254 1.400286 2.400690 0.000000 8.997721 5.674170 6.905494 7.298954 7.915791 8.214282 7.905703 6.562220 9.604669 7.306362 8.504916 4.297441 7.310674 3.794992 3.803207 7.866503 1.484378 2.516628 2.513665 0.000000 9.601129 6.523156 7.559962 7.746547 8.629006 8.793293 8.590213 7.214976 10.245394 7.932796 8.850048 5.159092 8.118596 4.881449 4.398255 8.375486 2.513034 3.709897 3.035983 1.404165 0.000000 9.962569 6.492332 7.822873 8.323391 8.643843 9.184373 8.821282 7.530182 10.495354 8.203273 9.630629 5.163435 8.039339 4.392936 4.891711 8.769312 2.513384 3.036793 3.706854 1.404130 2.409505 0.000000 10.992357 7.893729 8.915362 9.061161 9.880842 10.162899 9.981685 8.605741 11.605832 9.259460 10.196854 6.522462 9.428086 6.148784 5.774062 9.631670 3.795109 4.886207 4.396117 2.433694 1.393287 2.783381 0.000000 11.309564 7.868292 9.139910 9.559722 9.894831 10.502721 10.181185 8.871815 11.826610 9.491549 10.880873 6.525928 9.360670 5.768329 6.158560 9.977030 3.795342 4.396631 4.883959 2.433629 2.783223 1.393364 2.409383 0.000000 11.784145 8.492093 9.634195 9.896259 10.464408 10.951343 10.710869 9.355379 12.341748 9.972717 11.142903 7.115774 9.994497 6.528777 6.536719 10.373589 4.302720 5.170455 5.169254 2.818343 2.418463 2.418572 1.395219 1.395173 0.000000 2.075689 2.412940 2.887934 4.052240 4.426707 2.169768 1.096873 2.138958 2.652731 2.817415 3.485070 3.791513 3.222525 4.534391 4.750762 4.758736 6.593364 5.905541 6.074653 8.074938 8.909680 8.844733 10.285942 10.229695 10.889986 0.000000 2.880990 2.082377 2.051965 2.495541 4.204115 2.738939 2.196143 1.089994 4.213293 3.102889 2.775896 2.610698 3.336204 3.901059 2.676779 3.747626 4.953133 4.889264 3.988105 6.344024 6.799955 7.457031 8.185715 8.739292 9.066700 3.040900 0.000000 2.564268 4.967741 5.071792 5.721129 6.633472 2.190151 2.741133 4.240014 1.092103 3.469522 2.772079 6.220858 5.709450 6.989816 6.972729 6.578585 8.901904 8.295949 8.283794 10.343710 10.955204 11.269923 12.332104 12.612196 13.106954 2.979938 4.543260 0.000000 3.314773 4.366927 5.176734 6.160514 6.778241 2.186999 2.743450 4.157201 1.095162 2.746231 3.476800 5.606255 5.636738 6.063896 6.641259 6.990192 8.234245 7.395210 7.874023 9.662171 10.432662 10.429998 11.783339 11.780509 12.409327 2.438282 4.681454 1.771931 0.000000 3.876864 5.156299 5.929929 6.673912 7.773213 2.174606 3.461020 4.751377 1.094064 2.733792 2.742446 6.224166 6.696361 6.747990 7.066905 7.697390 8.661346 7.962871 8.233538 10.025188 10.597825 10.933136 11.927050 12.225299 12.688548 3.674245 4.888916 1.769593 1.769420 0.000000 4.140667 2.546440 4.224048 5.042438 6.355305 2.199900 2.885818 2.771503 3.474341 1.092184 2.743390 2.961002 5.191883 3.424783 3.728174 6.209678 5.007418 4.443081 4.676398 6.327019 6.883334 7.300203 8.212086 8.563876 8.974520 3.303180 2.604393 4.343385 3.782811 3.721832 0.000000 4.104488 2.778933 4.613956 5.718964 6.519203 2.192688 2.768476 3.262183 2.793327 1.093410 3.479410 3.613482 5.230307 3.764572 4.773980 6.698601 5.910720 4.994207 5.787181 7.269370 8.064368 8.008197 9.373501 9.324553 9.947688 2.595828 3.642065 3.798200 2.589334 3.143974 1.767551 0.000000 4.564674 3.986923 5.514360 6.348366 7.606060 2.161048 3.490857 4.065471 2.680535 1.094146 2.766639 4.631633 6.411134 4.901551 5.488256 7.505132 6.638786 5.929773 6.417915 7.896356 8.438370 8.793943 9.715075 10.024582 10.448133 3.765681 4.006113 3.698178 3.011335 2.452482 1.763834 1.769846 0.000000 3.238760 3.771834 3.967851 4.156927 6.062503 2.199145 2.841666 2.886252 3.483992 2.779210 1.094010 4.343642 5.240766 5.368866 4.465713 5.451197 6.412961 6.305255 5.560739 7.695005 7.940046 8.890235 9.275688 10.100701 10.279533 3.858103 2.154100 3.790609 4.346025 3.752280 2.561575 3.777759 3.155288 0.000000 3.836967 4.858320 5.353045 5.700923 7.415462 2.166920 3.495464 4.156468 2.737856 2.730219 1.094079 5.589601 6.497325 6.376014 5.978212 6.934556 7.697766 7.377904 7.038330 8.964785 9.243661 10.093484 10.548876 11.300382 11.513399 4.309287 3.714610 3.105146 3.741658 2.513027 3.036446 3.755724 2.532634 1.762480 0.000000 2.510375 4.668539 4.381590 4.529294 6.215113 2.190836 2.799915 3.559591 2.766194 3.477404 1.091838 5.588142 5.485836 6.641280 5.854314 5.656101 7.961054 7.740592 7.082560 9.310509 9.632740 10.455105 10.985601 11.713149 11.960490 3.766408 3.222928 2.578448 3.783634 3.094579 3.770133 4.343225 3.758981 1.770045 1.768613 0.000000 0.964270 3.795546 2.584510 3.141862 3.550680 3.230986 1.967538 2.748091 3.586775 4.483958 3.797355 5.036417 2.895396 6.127525 5.516324 3.611154 7.765200 7.397551 6.907350 9.225598 9.902767 10.117293 11.285995 11.475000 12.014799 2.220219 3.391563 3.197621 3.780550 4.630774 4.827984 4.631848 5.341282 4.127690 4.796626 3.448597 0.000000 3.736406 2.823632 2.135479 3.240022 2.154761 4.835619 3.359008 2.862577 5.589737 5.235520 5.772471 3.632587 1.078506 4.435292 4.224492 3.161969 5.985167 5.547994 5.386455 7.359828 8.314900 7.944593 9.611266 9.293410 10.056735 2.965756 3.839415 5.723511 5.348981 6.622477 5.201051 4.915688 6.316473 5.689884 6.772953 5.919205 3.195403 0.000000 5.941758 2.525828 4.742567 5.879266 6.146809 4.885316 4.583332 3.916890 5.868428 3.869141 5.909343 2.142697 4.963545 1.083804 3.393138 6.565054 3.419690 2.156828 3.859324 4.671857 5.812430 5.078941 7.022511 6.428140 7.292863 4.267734 4.356659 6.711420 5.557244 6.383554 3.435252 3.266654 4.615544 5.652531 6.409325 6.755281 6.128884 4.489319 0.000000 4.828274 2.758591 2.662019 2.739621 4.087034 4.881993 4.174866 2.643771 6.363492 4.831229 4.926353 2.168329 3.555429 3.409383 1.081712 3.611738 3.409926 3.870294 2.140550 4.653657 5.052380 5.798284 6.399813 7.004143 7.268352 4.718238 2.241887 6.741924 6.682604 7.031810 4.014219 5.146987 5.725768 4.093341 5.755359 5.376286 5.044085 4.131914 4.299125 0.000000 4.830068 5.379413 3.133091 2.101469 2.155188 6.622849 5.329235 4.490839 7.625254 7.454549 6.588072 5.703764 3.145802 6.982818 5.174303 1.079390 7.340242 7.694355 6.117275 8.458063 8.850697 9.380987 10.046249 10.517582 10.826670 5.781660 4.589157 7.384338 7.941892 8.560510 7.133779 7.719582 8.429826 6.138509 7.650414 6.289164 4.427935 4.175122 7.566417 4.279216 0.000000 8.049592 4.477622 6.385527 7.243921 7.586964 6.968521 6.744548 5.746957 8.111113 5.834530 7.688283 3.386061 6.636611 2.134808 3.872978 7.870216 2.159832 1.084121 3.389260 2.731353 3.986001 2.798268 4.953100 4.058192 4.989008 6.609459 5.873580 8.975463 7.918186 8.513429 5.099827 5.454013 6.405041 7.172200 8.098656 8.591806 8.259314 6.323893 2.471301 4.954320 8.721868 0.000000 7.233930 4.585320 5.006062 5.011858 6.013115 6.936421 6.442366 4.936531 8.445789 6.486422 6.932410 3.379478 5.632272 3.859413 2.134871 5.619522 2.155028 3.389716 1.084078 2.728110 2.799712 3.981691 4.059887 4.950214 4.988654 6.877986 4.502604 8.966536 8.714702 8.980687 5.482308 6.724838 7.221837 5.992983 7.564771 7.525707 7.456933 6.047468 4.943015 2.435594 6.068982 4.296282 0.000000 9.091377 6.271459 7.161574 7.226435 8.357122 8.291319 8.154725 6.783732 9.779920 7.521207 8.183654 4.969139 7.868660 4.940787 4.051437 7.949640 2.722286 3.978916 2.792595 2.156876 1.084430 3.395579 2.145724 3.867456 3.396605 8.596150 6.230538 10.445850 10.072794 10.103041 6.440555 7.792798 7.998181 7.219119 8.555468 8.932245 9.455284 8.178036 5.924727 4.549406 8.383843 4.457637 2.374548 0.000000 9.759362 6.215967 7.639125 8.278791 8.365242 9.025347 8.586143 7.368212 10.252955 8.037327 9.636735 4.978479 7.708600 4.050574 4.953330 8.655555 2.723948 2.793728 3.976098 2.157417 3.395887 1.084321 3.867485 2.145118 3.396196 8.478865 7.451488 11.035002 10.079634 10.736196 7.227742 7.704903 8.673812 8.986900 10.137038 10.457712 9.847778 7.481311 4.580758 5.918230 9.334535 2.371279 4.452273 4.297842 0.000000 11.545286 8.617823 9.524656 9.550758 10.521568 10.709522 10.592258 9.214638 12.176467 9.846984 10.600602 7.269795 10.122661 7.010336 6.413978 10.153180 4.659467 5.807604 5.064893 3.411685 2.147621 3.868160 1.084819 3.395001 2.154255 10.982201 8.690849 12.878343 12.432822 12.453743 8.775235 10.057671 10.249111 9.633578 10.906157 11.363650 11.882201 10.387743 7.911676 6.924265 10.493178 5.932038 4.570470 2.463128 4.952295 0.000000 12.078611 8.576535 9.893900 10.377069 10.539161 11.281486 10.926095 9.653461 12.552629 10.237579 11.752956 7.275479 10.006442 6.409984 7.021103 10.725552 4.659910 5.064738 5.805277 3.411680 3.868033 2.147734 3.394980 1.084848 2.154147 10.888834 9.603594 13.355441 12.431338 12.963388 9.359550 9.980611 10.772916 11.015749 12.178081 12.594084 12.199169 9.855222 6.956094 7.895840 11.279835 4.566957 5.928547 4.952295 2.462300 4.295361 0.000000 12.860060 9.576502 10.696601 10.924936 11.478800 12.014557 11.791964 10.433792 13.403932 11.018878 12.179505 8.200277 11.045131 7.597235 7.605088 11.377216 5.387225 6.230285 6.229341 3.902848 3.401948 3.402166 2.156125 2.156277 1.084504 11.973636 10.128319 14.176012 13.474259 13.729874 10.018112 10.996956 11.463338 11.303827 12.524885 12.999047 13.091414 11.110617 8.335826 8.310027 11.790956 5.985832 5.985950 4.291647 4.291243 2.485898 2.486027 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4119084 0.1000715 0.0886645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.21D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.13D-07 NBFU= 685 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03862958350 -1091.03862958 1 1.086287296633e+03 -6.781766232567e+03 2.482672889785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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 4.5983 269.63 0.7623 0.000 90 91 0.69910 -1090.86964648 2 Singlet-A 4.7123 263.11 0.0165 0.000 88 91 0.24250 89 91 0.10668 90 92 0.63592 3 Singlet-A 4.8524 255.51 0.0069 0.000 88 91 -0.13087 89 91 0.33040 90 93 0.46587 90 94 0.37141 4 Singlet-A 5.0728 244.41 0.0005 0.000 90 92 0.11155 90 93 -0.43955 90 94 0.52953 5 Singlet-A 5.4690 226.70 0.0565 0.000 87 93 0.16659 87 94 0.13847 89 91 0.53089 90 92 -0.10251 90 93 -0.23917 90 94 -0.20488 90 95 0.16925 90 96 0.11589 6 Singlet-A 5.5751 222.39 0.0048 0.000 88 91 -0.24272 89 91 -0.13989 90 92 0.10466 90 95 0.53490 90 96 0.29619 7 Singlet-A 5.6588 219.10 0.0912 0.000 87 91 -0.10121 87 92 -0.21720 88 91 0.53316 90 92 -0.19285 90 94 0.14276 90 95 0.24174 90 97 -0.11829 8 Singlet-A 5.7048 217.33 0.0130 0.000 87 91 0.49620 90 96 0.26211 90 97 0.37211 9 Singlet-A 5.8001 213.76 0.0123 0.000 89 92 0.66855 89 94 -0.12894 90 96 0.12190 10 Singlet-A 5.8505 211.92 0.0043 0.000 87 91 -0.24844 88 92 -0.12932 89 92 -0.12709 89 93 0.12488 89 94 0.12854 90 95 -0.27802 90 96 0.50652 90 98 -0.11205 PT33926.300S Thu Jul 8 06:53:08 2021 GINC-CIBELES2-178 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF53 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0386296 RMSD=1.827e-09 PG=C01 [X(C20H23N3O2)] 0 -4.6809858031 0.4596299415 -0.0922529836 0 -1.3064252241 -0.6353697475 -0.6627229003 0 -2.2834715903 1.4819254172 -0.8862889818 0 -2.3436677663 2.7007121313 -0.2894337921 0 -2.3641520781 2.9143929811 -2.5374001499 0 -3.8245794474 -1.4775225625 1.0585634884 0 -3.6179072778 -0.4910453458 -0.1236687325 0 -2.2511287059 0.2444299198 -0.0987825038 0 -5.120223272 -2.2646521678 0.784428593 0 -2.6563055157 -2.4742664755 1.1610082934 0 -3.9645594357 -0.7187555833 2.3914136907 0 0.0370685907 -0.4770791275 -0.3866209571 0 -2.2985088928 1.6283530926 -2.2252897185 0 0.8496569811 -1.5472102044 -0.7650626224 0 0.597774108 0.6511306325 0.2110852008 0 -2.3914303072 3.5255162514 -1.3200781047 0 2.8108631652 -0.3727965192 0.0700544683 0 2.2179227636 -1.4915075566 -0.5394625831 0 1.9738584123 0.6885744507 0.4357242306 0 4.2736605708 -0.3189928504 0.3164394416 0 4.7861229202 0.2514378781 1.492734348 0 5.1825856298 -0.8384304132 -0.6193065725 0 6.159092286 0.3022552334 1.7242980886 0 6.5554991564 -0.7898023167 -0.3864834183 0 7.0507735926 -0.218784511 0.7861837543 0 -3.6483194029 -1.0570137274 -1.0627560616 0 -1.9828277876 0.544575562 0.9141415713 0 -5.9830166521 -1.5995161152 0.7078116857 0 -5.0436971789 -2.8347761113 -0.1474951376 0 -5.3086734931 -2.973187497 1.5964881675 0 -1.7219050557 -1.9900530696 1.4530670988 0 -2.4847671449 -2.9942519883 0.2145753737 0 -2.8909174154 -3.2249332864 1.9216731924 0 -3.0595584613 -0.1577399617 2.6425953433 0 -4.1407563601 -1.4323453231 3.2018169327 0 -4.8028547718 -0.0195664354 2.3689464945 0 -4.787282558 0.8464993571 -0.9690936187 0 -2.2478212804 0.7949190373 -2.9079275259 0 0.3932634316 -2.4188355565 -1.2196023521 0 -0.003434405 1.5068594862 0.4874486219 0 -2.4424934651 4.5960328437 -1.1917452862 0 2.8305605115 -2.3412975898 -0.8184777492 0 2.398874301 1.580476424 0.8819264381 0 4.1040700354 0.6401901486 2.2408406191 0 4.8142274814 -1.2647017683 -1.5457820468 0 6.5319563287 0.7415197868 2.6434556618 0 7.239502424 -1.1909705604 -1.1268207911 0 8.1193843733 -0.1802345308 0.9671112773 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF53/ #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 bitertanol_RR CONF53 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 14 14 14 12 12 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 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 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 2 2 2 0 0 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 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 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 90 90 2121.8237131254 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 -0.0527162813 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.593344 0.000000 2.724639 2.342550 0.000000 3.244131 3.513497 1.358418 0.000000 4.168012 4.151387 2.187382 2.258192 0.000000 2.410471 3.164356 3.862097 4.633340 5.861120 0.000000 1.426501 2.377889 2.500984 3.440709 4.358327 1.553552 0.000000 2.439377 1.408737 1.467177 2.465407 3.617780 2.603904 1.552297 0.000000 2.895378 4.392478 4.987515 5.789411 6.741883 1.540589 2.495451 3.912449 0.000000 3.778590 2.920567 4.470110 5.383487 6.542265 1.539109 2.551125 3.023665 2.501328 0.000000 2.840855 4.049738 4.290966 4.637563 6.328845 1.540069 2.549051 3.172483 2.511525 2.511423 0.000000 4.819140 1.380675 3.077706 3.971865 4.679081 4.242849 3.664449 2.416459 5.582511 3.692990 4.877388 0.000000 3.404696 2.924087 1.347067 2.213489 1.324998 4.770644 3.263353 2.537621 5.672386 5.331653 5.440459 3.642591 0.000000 5.921832 2.343207 4.359685 5.335578 5.777166 5.017864 4.635299 3.642633 6.209277 4.106209 5.816043 1.395958 4.703979 0.000000 5.290935 2.458577 3.193122 3.619860 4.631364 4.980622 4.380479 2.894421 6.444068 4.610802 5.238827 1.394454 3.908880 2.418473 0.000000 4.018616 4.349980 2.091911 1.320913 1.362383 5.722084 4.366739 3.503823 6.738049 6.497949 5.853525 4.773858 2.104108 6.045266 4.420622 0.000000 7.539700 4.190223 5.505164 6.012061 6.662223 6.799020 6.432776 5.102278 8.184838 5.957876 7.170408 2.813070 5.948015 2.433721 2.442556 6.647794 0.000000 7.183444 3.628938 5.405936 6.200430 6.663267 6.250257 5.935547 4.814572 7.496588 5.255047 6.885511 2.410093 5.742273 1.387858 2.789104 6.857552 1.405206 0.000000 6.679680 3.704008 4.527912 4.818255 5.710698 6.221076 5.742148 4.281761 7.692148 5.654027 6.408596 2.405443 5.120283 2.775689 1.394802 5.494254 1.400286 2.400690 0.000000 8.997721 5.674170 6.905494 7.298954 7.915791 8.214282 7.905703 6.562220 9.604669 7.306362 8.504916 4.297441 7.310674 3.794992 3.803207 7.866503 1.484378 2.516628 2.513665 0.000000 9.601129 6.523156 7.559962 7.746547 8.629006 8.793293 8.590213 7.214976 10.245394 7.932796 8.850048 5.159092 8.118596 4.881449 4.398255 8.375486 2.513034 3.709897 3.035983 1.404165 0.000000 9.962569 6.492332 7.822873 8.323391 8.643843 9.184373 8.821282 7.530182 10.495354 8.203273 9.630629 5.163435 8.039339 4.392936 4.891711 8.769312 2.513384 3.036793 3.706854 1.404130 2.409505 0.000000 10.992357 7.893729 8.915362 9.061161 9.880842 10.162899 9.981685 8.605741 11.605832 9.259460 10.196854 6.522462 9.428086 6.148784 5.774062 9.631670 3.795109 4.886207 4.396117 2.433694 1.393287 2.783381 0.000000 11.309564 7.868292 9.139910 9.559722 9.894831 10.502721 10.181185 8.871815 11.826610 9.491549 10.880873 6.525928 9.360670 5.768329 6.158560 9.977030 3.795342 4.396631 4.883959 2.433629 2.783223 1.393364 2.409383 0.000000 11.784145 8.492093 9.634195 9.896259 10.464408 10.951343 10.710869 9.355379 12.341748 9.972717 11.142903 7.115774 9.994497 6.528777 6.536719 10.373589 4.302720 5.170455 5.169254 2.818343 2.418463 2.418572 1.395219 1.395173 0.000000 2.075689 2.412940 2.887934 4.052240 4.426707 2.169768 1.096873 2.138958 2.652731 2.817415 3.485070 3.791513 3.222525 4.534391 4.750762 4.758736 6.593364 5.905541 6.074653 8.074938 8.909680 8.844733 10.285942 10.229695 10.889986 0.000000 2.880990 2.082377 2.051965 2.495541 4.204115 2.738939 2.196143 1.089994 4.213293 3.102889 2.775896 2.610698 3.336204 3.901059 2.676779 3.747626 4.953133 4.889264 3.988105 6.344024 6.799955 7.457031 8.185715 8.739292 9.066700 3.040900 0.000000 2.564268 4.967741 5.071792 5.721129 6.633472 2.190151 2.741133 4.240014 1.092103 3.469522 2.772079 6.220858 5.709450 6.989816 6.972729 6.578585 8.901904 8.295949 8.283794 10.343710 10.955204 11.269923 12.332104 12.612196 13.106954 2.979938 4.543260 0.000000 3.314773 4.366927 5.176734 6.160514 6.778241 2.186999 2.743450 4.157201 1.095162 2.746231 3.476800 5.606255 5.636738 6.063896 6.641259 6.990192 8.234245 7.395210 7.874023 9.662171 10.432662 10.429998 11.783339 11.780509 12.409327 2.438282 4.681454 1.771931 0.000000 3.876864 5.156299 5.929929 6.673912 7.773213 2.174606 3.461020 4.751377 1.094064 2.733792 2.742446 6.224166 6.696361 6.747990 7.066905 7.697390 8.661346 7.962871 8.233538 10.025188 10.597825 10.933136 11.927050 12.225299 12.688548 3.674245 4.888916 1.769593 1.769420 0.000000 4.140667 2.546440 4.224048 5.042438 6.355305 2.199900 2.885818 2.771503 3.474341 1.092184 2.743390 2.961002 5.191883 3.424783 3.728174 6.209678 5.007418 4.443081 4.676398 6.327019 6.883334 7.300203 8.212086 8.563876 8.974520 3.303180 2.604393 4.343385 3.782811 3.721832 0.000000 4.104488 2.778933 4.613956 5.718964 6.519203 2.192688 2.768476 3.262183 2.793327 1.093410 3.479410 3.613482 5.230307 3.764572 4.773980 6.698601 5.910720 4.994207 5.787181 7.269370 8.064368 8.008197 9.373501 9.324553 9.947688 2.595828 3.642065 3.798200 2.589334 3.143974 1.767551 0.000000 4.564674 3.986923 5.514360 6.348366 7.606060 2.161048 3.490857 4.065471 2.680535 1.094146 2.766639 4.631633 6.411134 4.901551 5.488256 7.505132 6.638786 5.929773 6.417915 7.896356 8.438370 8.793943 9.715075 10.024582 10.448133 3.765681 4.006113 3.698178 3.011335 2.452482 1.763834 1.769846 0.000000 3.238760 3.771834 3.967851 4.156927 6.062503 2.199145 2.841666 2.886252 3.483992 2.779210 1.094010 4.343642 5.240766 5.368866 4.465713 5.451197 6.412961 6.305255 5.560739 7.695005 7.940046 8.890235 9.275688 10.100701 10.279533 3.858103 2.154100 3.790609 4.346025 3.752280 2.561575 3.777759 3.155288 0.000000 3.836967 4.858320 5.353045 5.700923 7.415462 2.166920 3.495464 4.156468 2.737856 2.730219 1.094079 5.589601 6.497325 6.376014 5.978212 6.934556 7.697766 7.377904 7.038330 8.964785 9.243661 10.093484 10.548876 11.300382 11.513399 4.309287 3.714610 3.105146 3.741658 2.513027 3.036446 3.755724 2.532634 1.762480 0.000000 2.510375 4.668539 4.381590 4.529294 6.215113 2.190836 2.799915 3.559591 2.766194 3.477404 1.091838 5.588142 5.485836 6.641280 5.854314 5.656101 7.961054 7.740592 7.082560 9.310509 9.632740 10.455105 10.985601 11.713149 11.960490 3.766408 3.222928 2.578448 3.783634 3.094579 3.770133 4.343225 3.758981 1.770045 1.768613 0.000000 0.964270 3.795546 2.584510 3.141862 3.550680 3.230986 1.967538 2.748091 3.586775 4.483958 3.797355 5.036417 2.895396 6.127525 5.516324 3.611154 7.765200 7.397551 6.907350 9.225598 9.902767 10.117293 11.285995 11.475000 12.014799 2.220219 3.391563 3.197621 3.780550 4.630774 4.827984 4.631848 5.341282 4.127690 4.796626 3.448597 0.000000 3.736406 2.823632 2.135479 3.240022 2.154761 4.835619 3.359008 2.862577 5.589737 5.235520 5.772471 3.632587 1.078506 4.435292 4.224492 3.161969 5.985167 5.547994 5.386455 7.359828 8.314900 7.944593 9.611266 9.293410 10.056735 2.965756 3.839415 5.723511 5.348981 6.622477 5.201051 4.915688 6.316473 5.689884 6.772953 5.919205 3.195403 0.000000 5.941758 2.525828 4.742567 5.879266 6.146809 4.885316 4.583332 3.916890 5.868428 3.869141 5.909343 2.142697 4.963545 1.083804 3.393138 6.565054 3.419690 2.156828 3.859324 4.671857 5.812430 5.078941 7.022511 6.428140 7.292863 4.267734 4.356659 6.711420 5.557244 6.383554 3.435252 3.266654 4.615544 5.652531 6.409325 6.755281 6.128884 4.489319 0.000000 4.828274 2.758591 2.662019 2.739621 4.087034 4.881993 4.174866 2.643771 6.363492 4.831229 4.926353 2.168329 3.555429 3.409383 1.081712 3.611738 3.409926 3.870294 2.140550 4.653657 5.052380 5.798284 6.399813 7.004143 7.268352 4.718238 2.241887 6.741924 6.682604 7.031810 4.014219 5.146987 5.725768 4.093341 5.755359 5.376286 5.044085 4.131914 4.299125 0.000000 4.830068 5.379413 3.133091 2.101469 2.155188 6.622849 5.329235 4.490839 7.625254 7.454549 6.588072 5.703764 3.145802 6.982818 5.174303 1.079390 7.340242 7.694355 6.117275 8.458063 8.850697 9.380987 10.046249 10.517582 10.826670 5.781660 4.589157 7.384338 7.941892 8.560510 7.133779 7.719582 8.429826 6.138509 7.650414 6.289164 4.427935 4.175122 7.566417 4.279216 0.000000 8.049592 4.477622 6.385527 7.243921 7.586964 6.968521 6.744548 5.746957 8.111113 5.834530 7.688283 3.386061 6.636611 2.134808 3.872978 7.870216 2.159832 1.084121 3.389260 2.731353 3.986001 2.798268 4.953100 4.058192 4.989008 6.609459 5.873580 8.975463 7.918186 8.513429 5.099827 5.454013 6.405041 7.172200 8.098656 8.591806 8.259314 6.323893 2.471301 4.954320 8.721868 0.000000 7.233930 4.585320 5.006062 5.011858 6.013115 6.936421 6.442366 4.936531 8.445789 6.486422 6.932410 3.379478 5.632272 3.859413 2.134871 5.619522 2.155028 3.389716 1.084078 2.728110 2.799712 3.981691 4.059887 4.950214 4.988654 6.877986 4.502604 8.966536 8.714702 8.980687 5.482308 6.724838 7.221837 5.992983 7.564771 7.525707 7.456933 6.047468 4.943015 2.435594 6.068982 4.296282 0.000000 9.091377 6.271459 7.161574 7.226435 8.357122 8.291319 8.154725 6.783732 9.779920 7.521207 8.183654 4.969139 7.868660 4.940787 4.051437 7.949640 2.722286 3.978916 2.792595 2.156876 1.084430 3.395579 2.145724 3.867456 3.396605 8.596150 6.230538 10.445850 10.072794 10.103041 6.440555 7.792798 7.998181 7.219119 8.555468 8.932245 9.455284 8.178036 5.924727 4.549406 8.383843 4.457637 2.374548 0.000000 9.759362 6.215967 7.639125 8.278791 8.365242 9.025347 8.586143 7.368212 10.252955 8.037327 9.636735 4.978479 7.708600 4.050574 4.953330 8.655555 2.723948 2.793728 3.976098 2.157417 3.395887 1.084321 3.867485 2.145118 3.396196 8.478865 7.451488 11.035002 10.079634 10.736196 7.227742 7.704903 8.673812 8.986900 10.137038 10.457712 9.847778 7.481311 4.580758 5.918230 9.334535 2.371279 4.452273 4.297842 0.000000 11.545286 8.617823 9.524656 9.550758 10.521568 10.709522 10.592258 9.214638 12.176467 9.846984 10.600602 7.269795 10.122661 7.010336 6.413978 10.153180 4.659467 5.807604 5.064893 3.411685 2.147621 3.868160 1.084819 3.395001 2.154255 10.982201 8.690849 12.878343 12.432822 12.453743 8.775235 10.057671 10.249111 9.633578 10.906157 11.363650 11.882201 10.387743 7.911676 6.924265 10.493178 5.932038 4.570470 2.463128 4.952295 0.000000 12.078611 8.576535 9.893900 10.377069 10.539161 11.281486 10.926095 9.653461 12.552629 10.237579 11.752956 7.275479 10.006442 6.409984 7.021103 10.725552 4.659910 5.064738 5.805277 3.411680 3.868033 2.147734 3.394980 1.084848 2.154147 10.888834 9.603594 13.355441 12.431338 12.963388 9.359550 9.980611 10.772916 11.015749 12.178081 12.594084 12.199169 9.855222 6.956094 7.895840 11.279835 4.566957 5.928547 4.952295 2.462300 4.295361 0.000000 12.860060 9.576502 10.696601 10.924936 11.478800 12.014557 11.791964 10.433792 13.403932 11.018878 12.179505 8.200277 11.045131 7.597235 7.605088 11.377216 5.387225 6.230285 6.229341 3.902848 3.401948 3.402166 2.156125 2.156277 1.084504 11.973636 10.128319 14.176012 13.474259 13.729874 10.018112 10.996956 11.463338 11.303827 12.524885 12.999047 13.091414 11.110617 8.335826 8.310027 11.790956 5.985832 5.985950 4.291647 4.291243 2.485898 2.486027 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4119084 0.1000715 0.0886645 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= 1.19D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.82D-07 NBFU= 1177 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= 1291 1282 1288 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04521456311 -1091.11179735678 -0.066582793676 -1091.11184276160 -0.000045404820 -1091.11207319565 -0.000230434047 -1091.11209829656 -0.000025100911 -1091.11210324299 -0.000004946428 -1091.11210347215 -0.000000229157 -1091.11210351220 -0.000000040049 -1091.11210351413 -0.000000001938 -1091.11210351428 -0.000000000149 -1091.11210351440 -0.000000000117 -1091.11210351 11 1.085939760410e+03 -6.781821528395e+03 2.483002247904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827573168 LenY= 2825797612 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. PT25934.200S Thu Jul 8 07:20:14 2021 GINC-CIBELES2-178 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RRCONF53 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1121035 RMSD=7.105e-09 Dipole=0.2919111,-1.3375964,0.0933286 Quadrupole=3.4517105,-2.5223952,-0.9293152,5.9937805,3.1694745,8.5630896 PG=C01 [X(C20H23N3O2)] 0 -4.6809858031 0.4596299415 -0.0922529836 0 -1.3064252241 -0.6353697475 -0.6627229003 0 -2.2834715903 1.4819254172 -0.8862889818 0 -2.3436677663 2.7007121313 -0.2894337921 0 -2.3641520781 2.9143929811 -2.5374001499 0 -3.8245794474 -1.4775225625 1.0585634884 0 -3.6179072778 -0.4910453458 -0.1236687325 0 -2.2511287059 0.2444299198 -0.0987825038 0 -5.120223272 -2.2646521678 0.784428593 0 -2.6563055157 -2.4742664755 1.1610082934 0 -3.9645594357 -0.7187555833 2.3914136907 0 0.0370685907 -0.4770791275 -0.3866209571 0 -2.2985088928 1.6283530926 -2.2252897185 0 0.8496569811 -1.5472102044 -0.7650626224 0 0.597774108 0.6511306325 0.2110852008 0 -2.3914303072 3.5255162514 -1.3200781047 0 2.8108631652 -0.3727965192 0.0700544683 0 2.2179227636 -1.4915075566 -0.5394625831 0 1.9738584123 0.6885744507 0.4357242306 0 4.2736605708 -0.3189928504 0.3164394416 0 4.7861229202 0.2514378781 1.492734348 0 5.1825856298 -0.8384304132 -0.6193065725 0 6.159092286 0.3022552334 1.7242980886 0 6.5554991564 -0.7898023167 -0.3864834183 0 7.0507735926 -0.218784511 0.7861837543 0 -3.6483194029 -1.0570137274 -1.0627560616 0 -1.9828277876 0.544575562 0.9141415713 0 -5.9830166521 -1.5995161152 0.7078116857 0 -5.0436971789 -2.8347761113 -0.1474951376 0 -5.3086734931 -2.973187497 1.5964881675 0 -1.7219050557 -1.9900530696 1.4530670988 0 -2.4847671449 -2.9942519883 0.2145753737 0 -2.8909174154 -3.2249332864 1.9216731924 0 -3.0595584613 -0.1577399617 2.6425953433 0 -4.1407563601 -1.4323453231 3.2018169327 0 -4.8028547718 -0.0195664354 2.3689464945 0 -4.787282558 0.8464993571 -0.9690936187 0 -2.2478212804 0.7949190373 -2.9079275259 0 0.3932634316 -2.4188355565 -1.2196023521 0 -0.003434405 1.5068594862 0.4874486219 0 -2.4424934651 4.5960328437 -1.1917452862 0 2.8305605115 -2.3412975898 -0.8184777492 0 2.398874301 1.580476424 0.8819264381 0 4.1040700354 0.6401901486 2.2408406191 0 4.8142274814 -1.2647017683 -1.5457820468 0 6.5319563287 0.7415197868 2.6434556618 0 7.239502424 -1.1909705604 -1.1268207911 0 8.1193843733 -0.1802345308 0.9671112773