Gaussian 16 GINC-CIBELES28 PAULAPLA Optimization bitertanol_RR CONF49 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-2508773/Gau-6557.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508773/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF49/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 CONF49 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 0.9614 1.3931 1.36 1.333 1.453 1.3372 1.3076 1.3108 1.348 1.5464 1.5304 1.5304 1.5321 1.5459 1.0999 1.094 1.0904 1.0921 1.0914 1.0928 1.0926 1.0902 1.0901 1.0922 1.0934 1.3919 1.3896 1.079 1.3817 1.0828 1.3883 1.0815 1.0786 1.397 1.3917 1.4762 1.0828 1.0828 1.3961 1.3962 1.387 1.0833 1.3868 1.0831 1.3883 1.0824 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 48 109.826 120.2843 121.2977 110.0162 128.6537 102.6429 102.7306 111.9247 111.4616 107.4573 108.9304 108.0216 108.9382 108.0368 108.7594 111.067 114.3185 107.7149 106.9704 109.2299 107.8662 112.4946 110.9979 105.4333 110.8363 113.1981 109.2041 112.3918 106.5247 108.0129 107.1777 112.752 109.7116 112.4678 106.5086 107.8448 107.2384 112.3 110.2577 111.4701 107.4391 107.8685 107.2859 115.5136 124.7884 119.6979 109.796 123.6998 126.5021 120.1074 119.6995 120.1924 119.3911 122.4373 118.1713 114.8129 121.869 123.3181 117.6248 121.2458 121.1293 121.2943 118.6529 120.0443 121.8844 118.1 120.0083 120.8867 120.7666 118.3466 120.82 119.8983 119.2684 120.8373 119.8825 119.2671 120.2774 119.6134 120.1072 120.2652 119.6112 120.1218 119.4534 120.276 120.2706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -146.9138 88.4763 -28.9859 78.9702 -160.2876 -37.7414 169.9429 -10.1726 -178.4569 -0.3558 -132.6534 108.5357 -11.5447 49.6315 -69.1794 170.7402 0.2365 179.7352 178.1587 -2.3426 0.371 -179.7154 -0.007 -179.4881 -0.2372 179.8507 -176.1805 -54.9621 63.7619 -53.9043 67.3141 -173.9618 65.3836 -173.398 -54.6739 70.7316 -170.7814 -51.9817 -52.9789 65.508 -175.6923 -171.1682 -52.6813 66.1184 -61.9276 179.5456 60.2825 62.0576 -56.4692 -175.7322 179.6684 61.1416 -58.1215 -61.1995 179.0224 59.9768 177.8752 58.0971 -60.9486 59.6909 -60.0872 -179.1329 -159.3483 -39.7192 77.0931 79.8331 -160.5379 -43.7256 -39.3115 80.3175 -162.8702 179.922 0.2082 0.0312 -179.6826 -179.9415 -0.1016 -0.0615 179.7784 -0.0277 -178.9699 179.6846 0.7425 0.0905 -178.9267 -179.7562 1.2266 0.0533 178.9809 -179.8123 -0.8847 -0.0852 178.9136 179.7805 -1.2206 -39.4208 140.6633 140.7184 -39.1975 -179.8375 -1.1782 0.0804 178.7397 179.7837 -1.5391 -0.1343 178.5429 0.0289 179.507 -178.6387 0.8394 0.0793 179.5905 -178.606 0.9052 -0.0859 179.9527 -179.5615 0.4772 0.0324 179.9937 -179.4763 0.485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2135.4876392119 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.84D-07 NBFU= 685 Berny optimization. local minimum Step number 13 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00299 0.00375 0.00401 0.00485 0.00720 0.01022 0.01085 0.01702 0.01816 0.01827 0.01945 0.02154 0.02160 0.02195 0.02205 0.02209 0.02218 0.02228 0.02232 0.02234 0.02244 0.02245 0.02249 0.02253 0.02255 0.02274 0.02359 0.02619 0.02628 0.02655 0.03054 0.04362 0.04628 0.04815 0.05138 0.05232 0.05345 0.05376 0.05456 0.05617 0.05654 0.05679 0.05820 0.06142 0.06732 0.08003 0.08732 0.14443 0.14954 0.15142 0.15807 0.15957 0.15997 0.15997 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16020 0.16031 0.16035 0.16083 0.16226 0.16601 0.18373 0.18524 0.21899 0.21999 0.22001 0.22261 0.22872 0.23113 0.23525 0.23768 0.24506 0.24678 0.24975 0.25009 0.25467 0.26374 0.29111 0.29201 0.29653 0.30303 0.33633 0.34223 0.34361 0.34427 0.34506 0.34529 0.34560 0.34642 0.34682 0.34826 0.34895 0.35363 0.35600 0.35609 0.35628 0.35657 0.35660 0.35672 0.35697 0.35710 0.35749 0.36110 0.36182 0.37023 0.38802 0.40237 0.42602 0.42829 0.42868 0.43115 0.44575 0.46621 0.46732 0.47028 0.47272 0.47529 0.47677 0.48139 0.48846 0.49220 0.52191 0.53427 0.55047 0.55514 0.57356 0.60382 0.63762 -6.98632174e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.69716 1.82235 2.66148 2.60872 2.56726 2.77436 2.54681 2.49596 2.50350 2.57492 2.93696 2.90884 2.90993 2.91219 2.93023 2.07305 2.06011 2.06336 2.06774 2.06635 2.06733 2.06755 2.06334 2.06361 2.06745 2.06969 2.63827 2.63521 2.03802 2.62276 2.04817 2.63570 2.04378 2.03971 2.65554 2.64577 2.80548 2.04864 2.04863 2.65342 2.65357 2.63314 2.04930 2.63302 2.04906 2.63649 2.05003 2.63653 2.05007 2.04941 1.90918 2.09444 2.12240 1.91606 2.24457 1.79182 1.79891 1.94419 1.93755 1.87412 1.90656 1.89364 1.90678 1.88090 1.90912 1.92151 1.99661 1.89563 1.85979 1.90083 1.86856 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0.00003 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00005 -0.00003 -0.00003 -0.00001 0.00005 0.00004 0.00003 0.00001 0.00001 0.00004 0.00003 0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 2.69715 1.82234 2.66148 2.60876 2.56727 2.77435 2.54679 2.49595 2.50349 2.57491 2.93692 2.90884 2.90996 2.91221 2.93017 2.07305 2.06010 2.06336 2.06774 2.06634 2.06732 2.06754 2.06334 2.06360 2.06744 2.06969 2.63826 2.63521 2.03802 2.62276 2.04817 2.63569 2.04378 2.03971 2.65553 2.64577 2.80548 2.04864 2.04863 2.65342 2.65357 2.63314 2.04930 2.63302 2.04906 2.63649 2.05003 2.63653 2.05007 2.04941 1.90916 2.09442 2.12242 1.91606 2.24455 1.79180 1.79890 1.94415 1.93752 1.87413 1.90656 1.89366 1.90681 1.88096 1.90900 1.92155 1.99661 1.89563 1.85981 1.90083 1.86857 1.96266 1.94724 1.84777 1.93785 1.96042 1.90386 1.94930 1.87861 1.88407 1.88482 1.95535 1.91169 1.94772 1.87282 1.88825 1.88518 1.94618 1.92089 1.93724 1.88664 1.88880 1.88210 2.00895 2.17769 2.09650 1.91779 2.14667 2.21864 2.09356 2.07722 2.11239 2.08026 2.12558 2.07735 2.00021 2.12726 2.15570 2.05349 2.11486 2.11484 2.11597 2.07586 2.09120 2.12657 2.06609 2.09043 2.11037 2.11019 2.06263 2.11021 2.08812 2.08466 2.11019 2.08816 2.08462 2.09963 2.08771 2.09581 2.09966 2.08788 2.09560 2.08405 2.09965 2.09949 -2.76319 1.33960 -0.69840 1.36542 -2.80991 -0.67697 2.98830 -0.16357 -3.12269 0.00131 -2.37749 1.84685 -0.26326 0.78529 -1.27355 2.89952 0.00023 3.12868 3.12265 -0.03210 -0.00247 -3.13881 -0.00162 -3.12938 0.00263 3.13888 -3.07714 -0.95015 1.12468 -0.94829 1.17870 -3.02965 1.13497 -3.02122 -0.94639 1.19145 -3.01043 -0.92831 -0.95522 1.12609 -3.07498 -3.03239 -0.95109 1.13103 -1.10458 3.10253 1.01584 1.04603 -1.03004 -3.11673 3.11502 1.03895 -1.04774 -1.04830 3.14128 1.05909 3.13154 1.03794 -1.04426 1.05452 -1.03908 -3.12128 -2.78873 -0.71061 1.34607 1.38288 -2.82218 -0.76549 -0.71206 1.36606 -2.86044 3.13682 0.00059 0.00499 -3.13124 -3.13771 0.00234 -0.00688 3.13316 -0.00106 -3.12351 3.13505 0.01260 0.00500 -3.12187 -3.13509 0.02123 -0.00086 3.12142 -3.14065 -0.01837 -0.00114 3.12553 3.13865 -0.01786 -0.67727 2.46458 2.46619 -0.67515 -3.14138 -0.02144 -0.00003 3.11991 3.13959 -0.02465 -0.00176 3.11719 0.00146 3.13373 -3.11853 0.01374 0.00213 3.13384 -3.11686 0.01484 -0.00110 3.14039 -3.13332 0.00816 -0.00068 3.14102 -3.13234 0.00936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000665 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.370134e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 1.4273 0.9643 1.4084 1.3805 1.3585 1.4681 1.3477 1.3208 1.3248 1.3626 1.5542 1.5393 1.5399 1.5411 1.5506 1.097 1.0902 1.0919 1.0942 1.0935 1.094 1.0941 1.0919 1.092 1.094 1.0952 1.3961 1.3945 1.0785 1.3879 1.0838 1.3948 1.0815 1.0794 1.4052 1.4001 1.4846 1.0841 1.0841 1.4041 1.4042 1.3934 1.0844 1.3933 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 48 109.3879 120.0024 121.6045 109.782 128.6045 102.6638 103.0699 111.3936 111.0133 107.3793 109.2376 108.4973 109.2505 107.7674 109.3844 110.0946 114.3976 108.6114 106.5583 108.9096 107.0604 112.4503 111.572 105.869 111.0306 112.3245 109.0819 111.6862 107.6352 107.9505 107.9931 112.0338 109.5324 111.5969 107.304 108.188 108.0129 111.5071 110.0594 110.9963 108.0971 108.2193 107.8365 115.1055 124.7716 120.1203 109.8811 122.9956 127.1183 119.9524 119.0164 121.0304 119.1906 121.786 119.0234 114.603 121.8837 123.5125 117.6562 121.1718 121.172 121.2364 118.9377 119.8168 121.8432 118.3783 119.7732 120.9149 120.9049 118.1802 120.9062 119.6399 119.4424 120.9047 119.6423 119.4404 120.2998 119.6172 120.0809 120.3018 119.6269 120.0688 119.4072 120.3009 120.2919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -158.3615 76.709 -40.0617 78.2416 -160.9838 -38.7774 171.2202 -9.367 -178.9169 0.0811 -136.2172 105.8192 -15.0831 44.9894 -72.9743 166.1234 0.022 179.2567 178.93 -1.8354 -0.1605 -179.8366 -0.1117 -179.3067 0.1751 179.8452 -176.32 -54.4466 64.4315 -54.3437 67.5297 -173.5922 65.0172 -173.1094 -54.2313 68.2764 -172.4755 -53.1793 -54.7219 64.5262 -176.1776 -173.7322 -54.4841 64.8121 -63.2976 177.7525 58.1934 59.9269 -59.023 -178.5821 178.4684 59.5185 -60.0406 -60.0709 179.9739 60.672 179.415 59.4598 -59.8421 60.4128 -59.5424 -178.8443 -159.7779 -40.7092 77.1321 79.238 -161.6933 -43.852 -40.7924 78.2762 -163.8824 179.7238 0.0339 0.2815 -179.4085 -179.7755 0.1373 -0.3903 179.5225 -0.0602 -178.9625 179.6234 0.7212 0.2863 -178.871 -179.629 1.2137 -0.0464 178.8464 -179.9444 -1.0517 -0.0682 179.0777 179.8299 -1.0243 -38.8052 141.2076 141.3003 -38.6868 -179.9888 -1.2292 -0.0013 178.7583 179.8869 -1.4109 -0.1006 178.6016 0.0828 179.5488 -178.6793 0.7868 0.1218 179.555 -178.583 0.8502 -0.0625 179.9314 -179.5261 0.4679 -0.0387 179.9673 -179.4694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526626715 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 3.563890 0.000000 2.678215 2.320634 0.000000 3.226888 3.441002 1.333026 0.000000 4.088743 4.127311 2.166440 2.237496 0.000000 2.388581 3.145891 3.839047 4.630936 5.795072 0.000000 1.403589 2.377371 2.471961 3.422316 4.288278 1.546351 0.000000 2.399025 1.393122 1.452989 2.429092 3.582593 2.598020 1.545863 0.000000 3.753972 2.927165 4.471201 5.393489 6.500574 1.530370 2.549601 3.047973 0.000000 2.833053 3.998809 4.288636 4.673553 6.299869 1.530428 2.542669 3.160526 2.490762 0.000000 2.872038 4.390775 4.944827 5.769405 6.641688 1.532094 2.481931 3.897958 2.477925 2.492286 0.000000 4.759962 1.360041 3.030831 3.852604 4.637391 4.232561 3.649183 2.387774 3.739934 4.826816 5.585270 0.000000 3.315299 2.930486 1.337215 2.187551 1.310760 4.699942 3.190592 2.515256 5.290489 5.397710 5.570269 3.642729 0.000000 5.882090 2.327612 4.304683 5.205921 5.716575 5.026434 4.635866 3.617703 4.164600 5.774365 6.246921 1.391880 4.689902 0.000000 5.206823 2.436659 3.152704 3.487515 4.609381 4.964040 4.352068 2.863633 4.667786 5.184865 6.428269 1.389608 3.930138 2.405165 0.000000 3.976139 4.286040 2.061482 1.307571 1.348044 5.689653 4.321862 3.460092 6.480917 5.863475 6.681713 4.668661 2.077035 5.920797 4.314988 0.000000 7.463056 4.162374 5.439085 5.848921 6.599361 6.803317 6.413473 5.065929 6.040286 7.125903 8.206646 2.805555 5.939735 2.421971 2.430112 6.494468 0.000000 7.128571 3.605881 5.340434 6.047370 6.593646 6.260711 5.928443 4.782295 5.328575 6.842768 7.536222 2.403275 5.725788 1.381677 2.773435 6.709846 1.397019 0.000000 6.590099 3.676665 4.473456 4.665094 5.670550 6.213330 5.713512 4.246500 5.728463 6.359187 7.688934 2.398333 5.128997 2.760522 1.388308 5.360286 1.391726 2.385706 0.000000 8.910260 5.638246 6.827466 7.119501 7.837655 8.218814 7.879715 6.517743 7.393955 8.459949 9.628859 4.281752 7.290683 3.776750 3.782500 7.692662 1.476205 2.504056 2.498057 0.000000 9.808546 6.453626 7.923466 8.308809 9.068480 8.826781 8.678129 7.432981 7.810687 9.086183 10.179063 5.142521 8.415458 4.375014 4.862485 8.959148 2.498837 3.027057 3.680516 1.396096 0.000000 9.568130 6.477803 7.277236 7.369311 7.996910 9.154523 8.671304 7.212460 8.483789 9.313371 10.602590 5.135467 7.669356 4.852144 4.372624 7.782106 2.497430 3.685086 3.018409 1.396187 2.397793 0.000000 11.154114 7.822753 9.204834 9.510795 10.246121 10.190102 10.047392 8.774837 9.167697 10.393780 11.549763 6.498512 9.672973 5.744080 6.122490 10.108271 3.774514 4.379963 4.851463 2.420112 1.386978 2.769875 0.000000 10.943070 7.842654 8.654673 8.701794 9.311074 10.475021 10.041322 8.588651 9.747333 10.592552 11.924491 6.492880 9.031369 6.115424 5.740959 9.081245 3.773600 4.858257 4.370281 2.420279 2.770217 1.386838 2.397890 0.000000 11.676311 8.440227 9.534854 9.691092 10.360590 10.949161 10.669984 9.293934 10.058569 11.089932 12.363014 7.083944 9.953321 6.497026 6.498283 10.168667 4.278409 5.145322 5.136243 2.802208 2.406794 2.406497 1.388279 1.388244 0.000000 2.071176 2.443395 2.857840 4.025212 4.344645 2.153159 1.099918 2.142915 2.795103 3.471742 2.634693 3.803044 3.139860 4.562793 4.748825 4.703706 6.600660 5.926104 6.071955 8.075104 8.833091 8.909420 10.213312 10.279338 10.875503 0.000000 2.810616 2.074584 2.038158 2.448023 4.170415 2.750072 2.188536 1.094019 3.175828 2.765166 4.205514 2.600241 3.321082 3.897798 2.651835 3.696484 4.934887 4.878597 3.963574 6.318485 7.226060 6.980313 8.531453 8.324013 9.024227 3.049235 0.000000 4.151823 2.583636 4.293325 5.110312 6.396819 2.201282 2.924243 2.850915 1.090396 2.717872 3.454945 3.041304 5.234879 3.482368 3.832618 6.261340 5.103474 4.512712 4.786007 6.420872 6.840697 7.509156 8.185989 8.752048 9.056759 3.325666 2.737577 0.000000 4.534535 3.994478 5.519065 6.373384 7.562353 2.152725 3.482553 4.092426 1.092101 2.759512 2.636472 4.693274 6.364331 4.979056 5.568870 7.497648 6.760805 6.035475 6.527833 8.032909 8.304226 9.184262 9.622611 10.391344 10.593987 3.727613 4.090296 1.749015 0.000000 4.083310 2.799071 4.596361 5.700855 6.452568 2.192215 2.767877 3.278573 1.091429 3.463239 2.794204 3.672649 5.170031 3.846192 4.835439 6.652708 6.005031 5.088089 5.867002 7.367970 7.750110 8.496733 9.118695 9.761111 10.044231 2.573830 3.705088 1.765278 1.757257 0.000000 3.225600 3.712249 3.981904 4.203639 6.060498 2.197728 2.840107 2.880551 2.782838 1.092792 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6.665413 5.337212 4.493060 7.498941 6.684546 7.643576 5.648600 3.145953 6.898588 5.113593 1.079367 7.219496 7.581936 6.018834 8.315167 9.640242 8.244514 10.720409 9.484904 10.657346 5.746131 4.591191 7.204215 8.488952 7.723779 6.266190 7.755221 6.383907 7.403024 8.596706 7.925505 4.400343 4.175292 7.482924 4.267171 0.000000 8.069245 4.477582 6.329960 7.169474 7.449091 7.035273 6.780285 5.753838 5.939870 7.719335 8.211839 3.386411 6.536121 2.134850 3.872718 7.749816 2.159851 1.084093 3.388899 2.732759 2.803805 3.985579 4.063687 4.953956 4.992464 6.663122 5.915175 5.180290 6.537733 5.584940 7.167461 8.154935 8.605887 9.059306 8.627807 8.042625 8.269494 6.228886 2.471278 4.953970 8.586213 0.000000 7.196773 4.585691 4.982570 4.953557 5.972162 6.952661 6.436824 4.927998 6.560398 6.914503 8.466865 3.379708 5.614753 3.859242 2.134920 5.555637 2.154730 3.389466 1.084087 2.726865 3.980496 2.797304 4.948176 4.057032 4.985946 6.888824 4.499288 5.568764 7.314463 6.812357 5.964149 7.568828 7.471208 8.961250 9.012713 8.754051 7.405331 6.051598 4.942905 2.434822 5.987685 4.295991 0.000000 9.643247 6.216271 7.935999 8.519941 9.186831 8.412908 8.399789 7.286683 7.247070 8.753473 9.695201 4.976796 8.380899 4.052235 4.952451 9.218437 2.723478 2.798119 3.973693 2.157241 1.084442 3.395848 2.145484 3.867510 3.396506 8.506545 7.121753 6.318361 7.633174 7.154801 8.030972 9.023549 9.685761 10.565297 9.944716 9.710622 9.978298 8.270064 4.581037 5.923511 9.923282 2.378436 4.451994 0.000000 9.197280 6.272742 6.726041 6.762890 7.177232 9.021583 8.385843 6.872913 8.493696 9.168514 10.482796 4.972764 6.981448 4.940909 4.052888 7.018313 2.723381 3.977160 2.796021 2.157236 3.395711 1.084317 3.867379 2.145302 3.396347 8.637276 6.660799 7.530063 9.262551 8.537857 8.267504 9.827577 9.747795 11.021980 11.067531 10.616149 9.262636 7.253372 5.926174 4.541014 7.348621 4.455358 2.373544 4.297992 0.000000 11.982503 8.577296 10.105994 10.542624 11.155551 10.826461 10.788798 9.592273 9.679578 11.064172 12.136063 7.274901 10.501302 6.412505 7.019890 11.140835 4.659946 5.068873 5.802870 3.411682 2.147671 3.868069 1.084828 3.394918 2.154200 10.920088 9.361390 8.725238 10.021369 9.613975 10.268522 11.306996 11.972453 12.993996 12.362571 12.171912 12.292030 10.438723 6.958410 7.898241 11.719524 4.573732 5.926550 2.462616 4.952198 0.000000 11.623555 8.618592 9.186115 9.178379 9.573088 11.301030 10.775699 9.279483 10.640610 11.386570 12.770149 7.272175 9.426161 7.011027 6.413804 9.402113 4.659961 5.807240 5.065582 3.411784 3.868068 2.147735 3.394853 1.084850 2.154106 11.022848 9.009818 9.633370 11.305896 10.681853 10.444407 11.948303 12.013751 13.363812 13.277188 12.904465 11.717508 9.659521 7.913776 6.916746 9.636714 5.931964 4.567630 4.952351 2.462634 4.295255 0.000000 12.848583 9.577387 10.639672 10.831666 11.334444 12.086508 11.814930 10.434346 11.153891 12.219032 13.501419 8.201291 10.953633 7.599257 7.604117 11.233852 5.387605 6.232548 6.228093 3.903009 3.402196 3.402108 2.156260 2.156181 1.084502 12.010819 10.158156 10.143370 11.643388 11.147453 11.316643 12.604937 12.999941 14.241525 13.855860 13.592508 13.054867 11.038074 8.338710 8.307222 11.615025 5.989659 5.982918 4.291584 4.291329 2.486101 2.485789 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4143781 0.1017358 0.0875227 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= 706 706 706 706 706 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 2120.7902589546 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 -0.0526832477 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 2114.0949680281 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 -0.0520166344 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 2123.6253622880 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 -0.0526454934 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 2121.4725808745 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 -0.0526096364 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 2122.7648181796 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 -0.0527000168 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 2122.4679669137 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 -0.0526990770 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 2122.3241200239 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 -0.0526798582 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 2122.4101171558 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 -0.0526788448 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 2122.4603230239 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 -0.0526798683 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 2122.6092619569 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 -0.0526916862 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 2122.5872227890 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 -0.0526916243 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 2122.5656240008 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 -0.0526897159 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= 1.23D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.09D-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 -1090.39674228652 -1090.66339798093 -0.266655694410 -1090.99414850209 -0.330750521156 -1091.02314795807 -0.028999455983 -1091.03440399405 -0.011256035973 -1091.03496381387 -0.000559819827 -1091.03502337462 -0.000059560743 -1091.03502729781 -0.000003923193 -1091.03502752708 -0.000000229270 -1091.03502756552 -0.000000038440 -1091.03502756724 -0.000000001721 -1091.03502756761 -0.000000000366 -1091.03502756770 -0.000000000091 -1091.03502756759 0.000000000111 -1091.03502757 14 1.086956215844e+03 -6.809674927054e+03 2.496252815775e+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. 8.48796232e-02 -1.26638004e+00 -5.81652874e-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 -0.011528485 0.008321123 0.002557322 -0.006976767 -0.008845668 -0.006917473 0.000008376 -0.010695130 -0.002075256 0.001995150 0.005318789 0.018084976 -0.000160278 0.010549948 -0.011469773 0.000072438 -0.001709807 0.000938969 0.007171220 -0.009656841 -0.003424101 -0.003365399 -0.000007387 0.008328599 0.004143933 -0.004288803 -0.000036889 0.000177210 0.001528004 0.006278273 -0.004965404 -0.002718698 -0.001299336 0.007589434 -0.000194776 0.001930017 -0.000955277 -0.011539688 -0.012095144 -0.001013703 -0.003648183 -0.003084949 -0.001996739 0.004883780 0.002828644 -0.000841788 0.017508758 0.002900469 0.002642744 0.000008043 0.000276706 0.001708019 -0.004137133 -0.002699433 0.000659114 0.003992742 0.003110134 -0.002972011 -0.000074752 -0.000433530 -0.001025799 -0.005259792 0.000336046 -0.001005565 0.005247500 -0.000631568 0.002180425 -0.004198600 0.000596365 0.002125879 0.004273947 0.000105695 0.005402666 0.000052434 0.000753865 0.000397863 0.001963921 0.000935885 -0.000783898 -0.001123779 -0.001786198 0.001268606 0.002512431 -0.000620172 -0.001068197 -0.001089304 0.001077742 0.000071644 0.000733687 -0.001871474 0.001176610 0.000594269 -0.000803686 -0.000429906 -0.001482961 0.000183753 -0.000987403 0.001333673 -0.001283310 -0.000332831 0.001998787 0.000082826 0.000149798 -0.000962727 0.001162038 0.000678399 -0.000191975 -0.001543880 -0.000138899 0.001799268 -0.001530185 0.000243697 -0.000989855 0.001154136 -0.001812079 0.000069251 -0.000236115 -0.001139485 -0.000618572 -0.000621135 0.000033482 0.000745607 0.000357926 0.000959870 -0.000522781 -0.000246111 0.000853408 0.000554206 0.000469180 -0.000837350 -0.000573358 -0.000107441 -0.000837792 0.000549380 -0.000156208 0.000905241 -0.001459145 0.000279106 0.000931216 0.001435675 -0.000020500 0.001628614 0.000014492 0.000265195 0.018084976 0.004122781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03863170986 -1091.03863636071 -0.000004650849 -1091.03863638118 -0.000000020467 -1091.03863640477 -0.000000023595 -1091.03863640786 -0.000000003091 -1091.03863640802 -0.000000000152 -1091.03863640806 -0.000000000046 -1091.03863640791 0.000000000150 -1091.03863641 8 1.086284224118e+03 -6.783233523164e+03 2.483401322367e+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) PT82390.300S Thu Jul 8 04:29:20 2021 3.10101939e-01 -1.18922551e+00 -5.12756570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0386364 5.793E-9 9.451E-6 3.9194764,0.6832266,-4.602703,5.4538366,5.1825895,5.5811477 C01 [X(C20H23N3O2)] 0.2630711 -1.2992909 -0.1263981 0.000019146 0.000006525 0.000000494 -0.000022366 -0.000008577 0.000001412 -0.000009387 0.000004477 -0.000009383 -0.000019088 0.000011135 -0.000002300 -0.000056132 -0.000003768 0.000008639 -0.000001534 0.000006086 -0.000005660 -0.000002994 0.000007717 0.000010588 -0.000006182 -0.000006648 0.000001315 -0.000004117 0.000007428 -0.000000701 0.000005113 0.000009792 0.000006181 -0.000009308 0.000008751 -0.000002574 0.000018832 0.000002674 0.000006387 0.000046032 0.000008670 0.000011761 -0.000004583 0.000001779 -0.000004469 -0.000001190 -0.000001623 -0.000000775 0.000057632 -0.000015112 -0.000007893 0.000002775 -0.000008716 -0.000000023 -0.000000600 0.000000259 0.000000813 -0.000001071 -0.000000536 -0.000001174 -0.000003064 -0.000002018 -0.000001348 -0.000001333 -0.000003525 0.000000259 0.000000458 -0.000007604 -0.000000408 -0.000002414 -0.000007181 -0.000000525 0.000000170 -0.000004487 -0.000001059 0.000002149 -0.000007054 -0.000000274 0.000000748 -0.000000682 -0.000002241 -0.000004190 0.000001781 -0.000001315 0.000002783 0.000006075 -0.000003191 -0.000000955 0.000001300 -0.000000668 -0.000000962 0.000000921 0.000001367 -0.000002044 0.000003378 0.000000452 -0.000000543 0.000004130 0.000000053 -0.000001630 0.000003486 -0.000000595 -0.000001584 0.000002022 0.000000779 -0.000002116 0.000007403 0.000000213 -0.000002498 0.000002141 0.000000006 -0.000000906 -0.000001488 -0.000000441 0.000002126 0.000000533 -0.000000159 -0.000002178 -0.000001019 0.000000772 0.000003667 0.000003892 -0.000001351 0.000001825 0.000002757 0.000000128 -0.000001473 -0.000003725 -0.000000010 0.000002378 -0.000001665 0.000000027 -0.000001574 -0.000005670 0.000000158 0.000002215 -0.000002813 -0.000001306 -0.000001885 -0.000006953 -0.000000507 0.000001702 -0.000006398 -0.000000810 0.000000151 -0.000007852 -0.000000647 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-CIBELES28 PAULAPLA Optimization bitertanol_RR CONF49 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 CONF49 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/CONF49/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 1.4273 0.9643 1.4084 1.3805 1.3585 1.4681 1.3477 1.3208 1.3248 1.3626 1.5542 1.5393 1.5399 1.5411 1.5506 1.097 1.0902 1.0919 1.0942 1.0935 1.094 1.0941 1.0919 1.092 1.094 1.0952 1.3961 1.3945 1.0785 1.3879 1.0838 1.3948 1.0815 1.0794 1.4052 1.4001 1.4846 1.0841 1.0841 1.4041 1.4042 1.3934 1.0844 1.3933 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 48 109.3879 120.0024 121.6045 109.782 128.6045 102.6638 103.0699 111.3936 111.0133 107.3793 109.2376 108.4973 109.2505 107.7674 109.3844 110.0946 114.3976 108.6114 106.5583 108.9096 107.0604 112.4503 111.572 105.869 111.0306 112.3245 109.0819 111.6862 107.6352 107.9505 107.9931 112.0338 109.5324 111.5969 107.304 108.188 108.0129 111.5071 110.0594 110.9963 108.0971 108.2193 107.8365 115.1055 124.7716 120.1203 109.8811 122.9956 127.1183 119.9524 119.0164 121.0304 119.1906 121.786 119.0234 114.603 121.8837 123.5125 117.6562 121.1718 121.172 121.2364 118.9377 119.8168 121.8432 118.3783 119.7732 120.9149 120.9049 118.1802 120.9062 119.6399 119.4424 120.9047 119.6423 119.4404 120.2998 119.6172 120.0809 120.3018 119.6269 120.0688 119.4072 120.3009 120.2919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -158.3615 76.709 -40.0617 78.2416 -160.9838 -38.7774 171.2202 -9.367 -178.9169 0.0811 -136.2172 105.8192 -15.0831 44.9894 -72.9743 166.1234 0.022 179.2567 178.93 -1.8354 -0.1605 -179.8366 -0.1117 -179.3067 0.1751 179.8452 -176.32 -54.4466 64.4315 -54.3437 67.5297 -173.5922 65.0172 -173.1094 -54.2313 68.2764 -172.4755 -53.1793 -54.7219 64.5262 -176.1776 -173.7322 -54.4841 64.8121 -63.2976 177.7525 58.1934 59.9269 -59.023 -178.5821 178.4684 59.5185 -60.0406 -60.0709 179.9739 60.672 179.415 59.4598 -59.8421 60.4128 -59.5424 -178.8443 -159.7779 -40.7092 77.1321 79.238 -161.6933 -43.852 -40.7924 78.2762 -163.8824 179.7238 0.0339 0.2815 -179.4085 -179.7755 0.1373 -0.3903 179.5225 -0.0602 -178.9625 179.6234 0.7212 0.2863 -178.871 -179.629 1.2137 -0.0464 178.8464 -179.9444 -1.0517 -0.0682 179.0777 179.8299 -1.0243 -38.8052 141.2076 141.3003 -38.6868 -179.9888 -1.2292 -0.0013 178.7583 179.8869 -1.4109 -0.1006 178.6016 0.0828 179.5488 -178.6793 0.7868 0.1218 179.555 -178.583 0.8502 -0.0625 179.9314 -179.5261 0.4679 -0.0387 179.9673 -179.4694 0.5366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00164 0.00269 0.00332 0.00409 0.00446 0.00570 0.00664 0.00737 0.00841 0.00900 0.01564 0.01600 0.01690 0.01738 0.01774 0.01807 0.02147 0.02172 0.02313 0.02348 0.02352 0.02456 0.02501 0.02615 0.02652 0.02805 0.02830 0.02890 0.02905 0.03543 0.03697 0.04340 0.04466 0.04513 0.04536 0.04559 0.04665 0.04692 0.04751 0.05071 0.05294 0.05738 0.05950 0.06463 0.06899 0.07294 0.07389 0.08150 0.10798 0.10814 0.11113 0.11519 0.11667 0.11795 0.11872 0.11917 0.11955 0.12094 0.12189 0.12444 0.12676 0.12933 0.13461 0.14021 0.14315 0.14555 0.14599 0.15508 0.16138 0.16353 0.16879 0.17525 0.18087 0.18429 0.18504 0.19316 0.19358 0.19459 0.19548 0.19552 0.19850 0.21085 0.21570 0.22984 0.23954 0.24510 0.25402 0.27194 0.27450 0.27821 0.28206 0.30304 0.31023 0.31297 0.31922 0.32861 0.33014 0.33119 0.33266 0.33322 0.33402 0.33446 0.33932 0.34002 0.34178 0.34274 0.34722 0.35332 0.35354 0.35507 0.35575 0.35633 0.35720 0.35820 0.35903 0.36024 0.36226 0.36878 0.37045 0.37344 0.38655 0.39560 0.40252 0.40690 0.40784 0.41551 0.42993 0.44671 0.45571 0.45864 0.45935 0.46460 0.49790 0.49908 0.50260 0.52487 0.55422 0.59774 Angle between quadratic step and forces= 69.40 degrees. 1 2 0.00043288 0.00000012 0.00000004 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 2.69716 1.82235 2.66148 2.60872 2.56726 2.77436 2.54681 2.49596 2.50350 2.57492 2.93696 2.90884 2.90993 2.91219 2.93023 2.07305 2.06011 2.06336 2.06774 2.06635 2.06733 2.06755 2.06334 2.06361 2.06745 2.06969 2.63827 2.63521 2.03802 2.62276 2.04817 2.63570 2.04378 2.03971 2.65554 2.64577 2.80548 2.04864 2.04863 2.65342 2.65357 2.63314 2.04930 2.63302 2.04906 2.63649 2.05003 2.63653 2.05007 2.04941 1.90918 2.09444 2.12240 1.91606 2.24457 1.79182 1.79891 1.94419 1.93755 1.87412 1.90656 1.89364 1.90678 1.88090 1.90912 1.92151 1.99661 1.89563 1.85979 1.90083 1.86856 1.96263 1.94730 1.84776 1.93785 1.96043 1.90384 1.94929 1.87859 1.88409 1.88484 1.95536 1.91170 1.94773 1.87281 1.88824 1.88518 1.94617 1.92090 1.93725 1.88665 1.88878 1.88210 2.00897 2.17768 2.09649 1.91779 2.14668 2.21863 2.09356 2.07723 2.11238 2.08027 2.12557 2.07735 2.00020 2.12727 2.15570 2.05349 2.11485 2.11485 2.11597 2.07586 2.09120 2.12656 2.06609 2.09044 2.11036 2.11019 2.06263 2.11021 2.08811 2.08466 2.11019 2.08815 2.08463 2.09963 2.08771 2.09581 2.09966 2.08788 2.09560 2.08405 2.09965 2.09949 -2.76393 1.33883 -0.69921 1.36557 -2.80970 -0.67679 2.98836 -0.16349 -3.12269 0.00142 -2.37744 1.84689 -0.26325 0.78521 -1.27364 2.89940 0.00038 3.12862 3.12292 -0.03203 -0.00280 -3.13874 -0.00195 -3.12949 0.00306 3.13889 -3.07736 -0.95027 1.12454 -0.94848 1.17862 -3.02975 1.13476 -3.02133 -0.94652 1.19165 -3.01027 -0.92815 -0.95508 1.12619 -3.07488 -3.03220 -0.95093 1.13118 -1.10475 3.10237 1.01567 1.04592 -1.03015 -3.11685 3.11486 1.03879 -1.04791 -1.04843 3.14114 1.05893 3.13138 1.03777 -1.04444 1.05440 -1.03921 -3.12142 -2.78865 -0.71051 1.34621 1.38296 -2.82208 -0.76536 -0.71196 1.36618 -2.86029 3.13677 0.00059 0.00491 -3.13127 -3.13768 0.00240 -0.00681 3.13326 -0.00105 -3.12348 3.13502 0.01259 0.00500 -3.12189 -3.13512 0.02118 -0.00081 3.12146 -3.14062 -0.01835 -0.00119 3.12549 3.13862 -0.01788 -0.67728 2.46454 2.46616 -0.67521 -3.14140 -0.02145 -0.00002 3.11992 3.13962 -0.02462 -0.00176 3.11719 0.00144 3.13372 -3.11854 0.01373 0.00213 3.13383 -3.11686 0.01484 -0.00109 3.14040 -3.13332 0.00817 -0.00068 3.14102 -3.13233 0.00937 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00083 0.00085 0.00087 -0.00045 -0.00049 -0.00049 0.00055 0.00057 0.00008 -0.00003 -0.00010 -0.00011 -0.00006 0.00002 0.00002 0.00007 -0.00022 0.00003 -0.00033 -0.00009 0.00027 -0.00008 0.00036 0.00010 -0.00040 -0.00004 0.00025 0.00019 0.00018 0.00022 0.00015 0.00015 0.00023 0.00016 0.00016 -0.00017 -0.00012 -0.00011 -0.00012 -0.00007 -0.00006 -0.00016 -0.00011 -0.00010 0.00041 0.00039 0.00042 0.00034 0.00032 0.00035 0.00040 0.00038 0.00040 0.00018 0.00020 0.00021 0.00021 0.00023 0.00025 0.00017 0.00019 0.00021 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00003 0.00012 0.00007 0.00010 0.00005 -0.00011 -0.00013 -0.00009 -0.00011 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00003 0.00003 0.00005 -0.00006 -0.00005 -0.00005 -0.00004 0.00006 0.00004 0.00006 0.00003 0.00004 0.00007 0.00004 0.00008 0.00004 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 0.00005 -0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00005 -0.00000 0.00002 0.00001 -0.00005 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00006 -0.00008 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00003 0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00083 0.00085 0.00087 -0.00045 -0.00049 -0.00049 0.00055 0.00057 0.00008 -0.00003 -0.00010 -0.00011 -0.00006 0.00002 0.00002 0.00007 -0.00022 0.00003 -0.00033 -0.00009 0.00027 -0.00008 0.00036 0.00010 -0.00040 -0.00004 0.00025 0.00019 0.00018 0.00022 0.00015 0.00015 0.00023 0.00016 0.00016 -0.00017 -0.00012 -0.00011 -0.00012 -0.00007 -0.00006 -0.00016 -0.00011 -0.00010 0.00041 0.00039 0.00042 0.00034 0.00032 0.00035 0.00040 0.00038 0.00040 0.00018 0.00020 0.00021 0.00021 0.00023 0.00025 0.00017 0.00019 0.00021 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00003 0.00012 0.00007 0.00010 0.00005 -0.00011 -0.00013 -0.00009 -0.00011 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00003 0.00003 0.00005 -0.00006 -0.00005 -0.00005 -0.00004 0.00006 0.00004 0.00006 0.00003 0.00004 0.00007 0.00004 0.00008 0.00004 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 2.69712 1.82234 2.66146 2.60878 2.56726 2.77435 2.54678 2.49595 2.50349 2.57490 2.93691 2.90884 2.90996 2.91220 2.93018 2.07306 2.06011 2.06337 2.06774 2.06635 2.06732 2.06755 2.06334 2.06360 2.06744 2.06969 2.63826 2.63521 2.03802 2.62276 2.04817 2.63570 2.04378 2.03971 2.65553 2.64577 2.80547 2.04864 2.04863 2.65342 2.65357 2.63314 2.04930 2.63302 2.04907 2.63650 2.05003 2.63653 2.05007 2.04941 1.90916 2.09441 2.12243 1.91606 2.24454 1.79180 1.79890 1.94413 1.93753 1.87414 1.90657 1.89367 1.90679 1.88096 1.90904 1.92155 1.99660 1.89562 1.85980 1.90083 1.86858 1.96266 1.94726 1.84778 1.93782 1.96043 1.90388 1.94930 1.87861 1.88405 1.88482 1.95538 1.91169 1.94771 1.87282 1.88824 1.88518 1.94618 1.92089 1.93726 1.88663 1.88880 1.88209 2.00894 2.17770 2.09651 1.91779 2.14667 2.21863 2.09356 2.07723 2.11238 2.08025 2.12560 2.07733 2.00022 2.12726 2.15570 2.05348 2.11486 2.11484 2.11597 2.07586 2.09120 2.12657 2.06609 2.09043 2.11036 2.11020 2.06263 2.11022 2.08812 2.08465 2.11019 2.08816 2.08461 2.09963 2.08771 2.09581 2.09966 2.08788 2.09560 2.08404 2.09965 2.09949 -2.76310 1.33968 -0.69834 1.36512 -2.81019 -0.67728 2.98891 -0.16291 -3.12261 0.00139 -2.37754 1.84678 -0.26331 0.78524 -1.27363 2.89947 0.00016 3.12865 3.12258 -0.03212 -0.00253 -3.13882 -0.00159 -3.12940 0.00265 3.13885 -3.07712 -0.95009 1.12473 -0.94826 1.17877 -3.02960 1.13499 -3.02116 -0.94635 1.19148 -3.01038 -0.92827 -0.95519 1.12613 -3.07494 -3.03236 -0.95103 1.13108 -1.10434 3.10276 1.01608 1.04626 -1.02982 -3.11650 3.11526 1.03917 -1.04750 -1.04825 3.14133 1.05914 3.13160 1.03800 -1.04419 1.05457 -1.03902 -3.12121 -2.78865 -0.71052 1.34617 1.38295 -2.82210 -0.76541 -0.71196 1.36617 -2.86032 3.13689 0.00066 0.00501 -3.13122 -3.13779 0.00227 -0.00690 3.13315 -0.00107 -3.12352 3.13505 0.01261 0.00501 -3.12185 -3.13509 0.02123 -0.00087 3.12141 -3.14067 -0.01840 -0.00113 3.12553 3.13868 -0.01784 -0.67724 2.46461 2.46620 -0.67513 -3.14136 -0.02142 -0.00002 3.11992 3.13957 -0.02468 -0.00177 3.11717 0.00146 3.13373 -3.11853 0.01374 0.00214 3.13385 -3.11685 0.01486 -0.00111 3.14038 -3.13333 0.00815 -0.00067 3.14102 -3.13234 0.00936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001684 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.371695e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 1.4273 0.9643 1.4084 1.3805 1.3585 1.4681 1.3477 1.3208 1.3248 1.3626 1.5542 1.5393 1.5399 1.5411 1.5506 1.097 1.0902 1.0919 1.0942 1.0935 1.094 1.0941 1.0919 1.092 1.094 1.0952 1.3961 1.3945 1.0785 1.3879 1.0838 1.3948 1.0815 1.0794 1.4052 1.4001 1.4846 1.0841 1.0841 1.4041 1.4042 1.3934 1.0844 1.3933 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 48 109.3879 120.0024 121.6045 109.782 128.6045 102.6638 103.0699 111.3936 111.0133 107.3793 109.2376 108.4973 109.2505 107.7674 109.3844 110.0946 114.3976 108.6114 106.5583 108.9096 107.0604 112.4503 111.572 105.869 111.0306 112.3245 109.0819 111.6862 107.6352 107.9505 107.9931 112.0338 109.5324 111.5969 107.304 108.188 108.0129 111.5071 110.0594 110.9963 108.0971 108.2193 107.8365 115.1055 124.7716 120.1203 109.8811 122.9956 127.1183 119.9524 119.0164 121.0304 119.1906 121.786 119.0234 114.603 121.8837 123.5125 117.6562 121.1718 121.172 121.2364 118.9377 119.8168 121.8432 118.3783 119.7732 120.9149 120.9049 118.1802 120.9062 119.6399 119.4424 120.9047 119.6423 119.4404 120.2998 119.6172 120.0809 120.3018 119.6269 120.0688 119.4072 120.3009 120.2919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -158.3615 76.709 -40.0617 78.2416 -160.9838 -38.7774 171.2202 -9.367 -178.9169 0.0811 -136.2172 105.8192 -15.0831 44.9894 -72.9743 166.1234 0.022 179.2567 178.93 -1.8354 -0.1605 -179.8366 -0.1117 -179.3067 0.1751 179.8452 -176.32 -54.4466 64.4315 -54.3437 67.5297 -173.5922 65.0172 -173.1094 -54.2313 68.2764 -172.4755 -53.1793 -54.7219 64.5262 -176.1776 -173.7322 -54.4841 64.8121 -63.2976 177.7525 58.1934 59.9269 -59.023 -178.5821 178.4684 59.5185 -60.0406 -60.0709 179.9739 60.672 179.415 59.4598 -59.8421 60.4128 -59.5424 -178.8443 -159.7779 -40.7092 77.1321 79.238 -161.6933 -43.852 -40.7924 78.2762 -163.8824 179.7238 0.0339 0.2815 -179.4085 -179.7755 0.1373 -0.3903 179.5225 -0.0602 -178.9625 179.6234 0.7212 0.2863 -178.871 -179.629 1.2137 -0.0464 178.8464 -179.9444 -1.0517 -0.0682 179.0777 179.8299 -1.0243 -38.8052 141.2076 141.3003 -38.6868 -179.9888 -1.2292 -0.0013 178.7583 179.8869 -1.4109 -0.1006 178.6016 0.0828 179.5488 -178.6793 0.7868 0.1218 179.555 -178.583 0.8502 -0.0625 179.9314 -179.5261 0.4679 -0.0387 179.9673 -179.4694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2122.5656240008 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 -0.0526897159 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.601270 0.000000 2.732145 2.340761 0.000000 3.252417 3.505875 1.358537 0.000000 4.201975 4.146150 2.187642 2.258259 0.000000 2.409640 3.145563 3.873298 4.674450 5.869177 0.000000 1.427273 2.381047 2.496755 3.448375 4.355105 1.554172 0.000000 2.431174 1.408396 1.468127 2.468091 3.618541 2.609742 1.550611 0.000000 3.781301 2.902488 4.486862 5.435855 6.537819 1.539291 2.555421 3.048129 0.000000 2.845535 4.007478 4.324856 4.715196 6.381208 1.539870 2.550097 3.170798 2.510495 0.000000 2.885218 4.392641 4.983657 5.808922 6.729835 1.541065 2.494220 3.915330 2.499895 2.512142 0.000000 4.817260 1.380478 3.051132 3.932003 4.630781 4.256078 3.674029 2.415305 3.734889 4.857620 5.611606 0.000000 3.432449 2.923579 1.347716 2.213885 1.324797 4.763171 3.254021 2.537877 5.311855 5.465603 5.650055 3.608138 0.000000 5.936940 2.343140 4.321521 5.284298 5.692106 5.051604 4.660405 3.646965 4.164977 5.812220 6.270267 1.396112 4.639855 0.000000 5.266067 2.458879 3.169105 3.570755 4.593089 4.993530 4.378127 2.887431 4.670101 5.221148 6.462949 1.394493 3.888157 2.418198 0.000000 4.042851 4.341740 2.092108 1.320807 1.362590 5.754345 4.371492 3.505771 6.530183 5.932467 6.747820 4.723379 2.104323 5.968479 4.368093 0.000000 7.532319 4.190615 5.459693 5.939240 6.559078 6.845460 6.450126 5.102412 6.056394 7.181728 8.250040 2.813690 5.879342 2.433886 2.442559 6.543762 0.000000 7.192336 3.629006 5.360051 6.134310 6.556289 6.296884 5.961050 4.817932 5.340375 6.893869 7.570592 2.410456 5.666183 1.387906 2.788855 6.758081 1.405249 0.000000 6.656598 3.704210 4.492006 4.752199 5.638609 6.252427 5.747023 4.277368 5.740589 6.408364 7.732273 2.405644 5.076161 2.775358 1.394750 5.410561 1.400080 2.400292 0.000000 8.988929 5.674809 6.855280 7.217528 7.795637 8.271077 7.925450 6.562726 7.420384 8.527508 9.682293 4.298285 7.232416 3.795849 3.803007 7.746199 1.484596 2.517626 2.513167 0.000000 9.895515 6.493136 7.960356 8.417849 9.035044 8.887682 8.731839 7.486642 7.846571 9.166516 10.239605 5.163255 8.364968 4.394909 4.891077 9.023006 2.513475 3.040387 3.705075 1.404130 0.000000 9.651373 6.523758 7.308024 7.466665 7.952644 9.211741 8.722046 7.261294 8.514878 9.382900 10.662385 5.161030 7.613615 4.881836 4.398169 7.834079 2.513422 3.709327 3.036670 1.404211 2.409489 0.000000 11.248424 7.869162 9.247551 9.626185 10.213276 10.258521 10.107943 8.835019 9.210976 10.482674 11.617900 6.526031 9.625151 5.770573 6.157660 10.176448 3.795558 4.400048 4.882122 2.433723 1.393400 2.783280 0.000000 11.033973 7.894404 8.692282 8.806243 9.269759 10.540088 10.099255 8.644654 9.786146 10.671693 11.991832 6.524209 8.980097 6.149691 5.773605 9.138805 3.795465 4.886497 4.396088 2.433721 2.783260 1.393337 2.409274 0.000000 11.773300 8.492961 9.578606 9.805293 10.324828 11.020232 10.733227 9.355981 10.103672 11.178977 12.435029 7.116790 9.905599 6.530602 6.535936 10.234748 4.303103 5.172533 5.168171 2.818507 2.418613 2.418599 1.395172 1.395190 0.000000 2.077600 2.440698 2.856724 4.027953 4.378149 2.169594 1.097010 2.139482 2.815823 3.485907 2.654747 3.821104 3.173871 4.582350 4.763865 4.721735 6.627372 5.951480 6.093974 8.110240 8.877110 8.948193 10.263276 10.324801 10.926810 0.000000 2.841265 2.084394 2.054051 2.497330 4.206816 2.763622 2.192286 1.090162 3.177099 2.779196 4.226645 2.625172 3.339195 3.929090 2.678957 3.749867 4.978365 4.919841 4.000724 6.371673 7.290291 7.035540 8.602901 8.387614 9.096224 3.046235 0.000000 4.151868 2.516409 4.261561 5.118655 6.374860 2.199655 2.896124 2.807525 1.091883 2.737934 3.472566 2.997085 5.193310 3.460669 3.799304 6.266826 5.102644 4.510618 4.772572 6.436001 6.875700 7.523564 8.230154 8.778127 9.096867 3.307481 2.703185 0.000000 4.563685 3.968076 5.535702 6.412504 7.606260 2.160543 3.493038 4.090286 1.094200 2.769631 2.672439 4.677889 6.392810 4.969320 5.557752 7.548249 6.761455 6.034312 6.524138 8.042701 8.323077 9.198541 9.648665 10.412758 10.621525 3.760645 4.083453 1.764479 0.000000 4.102827 2.778474 4.608040 5.741139 6.477336 2.192947 2.768669 3.282572 1.093465 3.478523 2.796468 3.675384 5.180135 3.852719 4.845240 6.694191 6.027742 5.105927 5.886245 7.400648 7.790596 8.535005 9.166123 9.806490 10.094479 2.589946 3.710843 1.767429 1.769781 0.000000 3.253565 3.713910 4.020483 4.263576 6.137982 2.198172 2.845870 2.887776 2.775354 1.093983 3.484018 4.302435 5.283569 5.334079 4.435537 5.558389 6.399520 6.281770 5.545209 7.692238 8.370543 8.488818 9.653097 9.755023 10.289232 3.859043 2.165131 2.552610 3.157411 3.771998 0.000000 3.837344 4.817466 5.388305 5.785090 7.465773 2.166753 3.496285 4.160632 2.730316 1.094098 2.735729 5.580677 6.518135 6.384746 5.977385 7.017821 7.734320 7.406245 7.061557 9.018334 9.521975 9.948807 10.810934 11.187886 11.587952 4.309371 3.735151 3.030448 2.537171 3.757557 1.762351 0.000000 2.511691 4.628926 4.408332 4.593294 6.276270 2.191140 2.797902 3.544515 3.477088 1.091871 2.770183 5.556114 5.518769 6.628527 5.810182 5.733768 7.944701 7.731751 7.049988 9.300900 10.032921 10.058047 11.341505 11.363022 11.959208 3.768210 3.186783 3.765291 3.761877 4.343248 1.770499 1.768631 0.000000 2.553355 4.971224 5.068158 5.733874 6.634265 2.191188 2.741454 4.236968 3.468857 2.772230 1.092014 6.240089 5.700814 7.041202 6.972996 6.590535 8.944627 8.353914 8.299992 10.395073 11.045711 11.289373 12.423990 12.640743 13.169437 2.987341 4.533345 4.342768 3.690420 3.801897 3.792349 3.100081 2.582366 0.000000 3.869019 5.147119 5.932889 6.708465 7.767787 2.174485 3.459998 4.756416 2.728533 2.744223 1.094045 6.252689 6.676199 6.809553 7.091877 7.720937 8.739805 8.044964 8.285697 10.121653 10.563700 11.167616 11.919506 12.457404 12.808208 3.674289 4.911927 3.714046 2.439597 3.144558 3.751613 2.512001 3.102086 1.769648 0.000000 3.300424 4.384033 5.156947 6.157402 6.733690 2.187220 2.740226 4.162076 2.746283 3.477177 1.095231 5.654024 5.589856 6.148873 6.675768 6.969034 8.319632 7.493146 7.930821 9.760130 10.286300 10.775222 11.673593 12.106444 12.523256 2.437584 4.701569 3.784180 3.003403 2.594445 4.345500 3.740754 3.786285 1.771977 1.769323 0.000000 0.964345 3.817045 2.565631 3.100272 3.561199 3.233683 1.969996 2.733516 4.489790 3.801266 3.585183 5.034701 2.914377 6.143407 5.482258 3.589734 7.744438 7.400443 6.869133 9.198891 10.173902 9.785780 11.517678 11.176186 11.980401 2.228676 3.339334 4.841126 5.343325 4.634380 4.138493 4.797801 3.448835 3.196913 4.630187 3.775454 0.000000 3.764840 2.828767 2.136002 3.240366 2.154670 4.803609 3.341344 2.861555 5.180430 5.769505 5.546932 3.610227 1.078475 4.377991 4.221558 3.162192 5.933378 5.482725 5.362125 7.299328 8.335766 7.792614 9.616134 9.149715 9.986564 2.910977 3.842336 5.165673 6.257952 4.830559 5.700317 6.760869 5.931292 5.703044 6.575064 5.283070 3.237274 0.000000 5.974479 2.525712 4.703221 5.832743 6.051930 4.927098 4.619362 3.925805 3.919790 5.915251 5.945835 2.142850 4.887792 1.083845 3.393008 6.487554 3.419866 2.156824 3.859093 4.672896 5.080515 5.813817 6.430443 7.024503 7.295394 4.328017 4.391839 3.448621 4.673518 3.350782 5.623906 6.424917 6.760276 6.784522 6.458681 5.660901 6.166152 4.410553 0.000000 4.783290 2.759840 2.665971 2.714174 4.109732 4.868274 4.154315 2.629223 4.863931 4.882612 6.348753 2.168677 3.584742 3.409506 1.081523 3.607901 3.409430 3.870068 2.139795 4.652518 5.800458 5.046639 7.005007 6.394341 7.265923 4.714531 2.210006 4.065369 5.764392 5.190296 4.046327 5.725234 5.302875 6.708079 7.020828 6.683198 4.992582 4.174910 4.299499 0.000000 4.854528 5.369452 3.133246 2.101333 2.155395 6.665413 5.337212 4.493060 7.498941 6.684546 7.643576 5.648600 3.145953 6.898588 5.113593 1.079367 7.219496 7.581936 6.018834 8.315167 9.640242 8.244514 10.720409 9.484904 10.657346 5.746131 4.591191 7.204215 8.488952 7.723779 6.266190 7.755221 6.383907 7.403024 8.596706 7.925505 4.400343 4.175292 7.482924 4.267171 0.000000 8.069245 4.477582 6.329960 7.169474 7.449091 7.035273 6.780285 5.753838 5.939870 7.719335 8.211839 3.386411 6.536121 2.134850 3.872718 7.749816 2.159851 1.084093 3.388899 2.732759 2.803805 3.985579 4.063687 4.953956 4.992464 6.663122 5.915175 5.180290 6.537733 5.584940 7.167461 8.154935 8.605887 9.059306 8.627807 8.042625 8.269494 6.228886 2.471278 4.953970 8.586213 0.000000 7.196773 4.585691 4.982570 4.953557 5.972162 6.952661 6.436824 4.927998 6.560398 6.914503 8.466865 3.379708 5.614753 3.859242 2.134920 5.555637 2.154730 3.389466 1.084087 2.726865 3.980496 2.797304 4.948176 4.057032 4.985946 6.888824 4.499288 5.568764 7.314463 6.812357 5.964149 7.568828 7.471208 8.961250 9.012713 8.754051 7.405331 6.051598 4.942905 2.434822 5.987685 4.295991 0.000000 9.643247 6.216271 7.935999 8.519941 9.186831 8.412908 8.399789 7.286683 7.247070 8.753473 9.695201 4.976796 8.380899 4.052235 4.952451 9.218437 2.723478 2.798119 3.973693 2.157241 1.084442 3.395848 2.145484 3.867510 3.396506 8.506545 7.121753 6.318361 7.633174 7.154801 8.030972 9.023549 9.685761 10.565297 9.944716 9.710622 9.978298 8.270064 4.581037 5.923511 9.923282 2.378436 4.451994 0.000000 9.197280 6.272742 6.726041 6.762890 7.177232 9.021583 8.385843 6.872913 8.493696 9.168514 10.482796 4.972764 6.981448 4.940909 4.052888 7.018313 2.723381 3.977160 2.796021 2.157236 3.395711 1.084317 3.867379 2.145302 3.396347 8.637276 6.660799 7.530063 9.262551 8.537857 8.267504 9.827577 9.747795 11.021980 11.067531 10.616149 9.262636 7.253372 5.926174 4.541014 7.348621 4.455358 2.373544 4.297992 0.000000 11.982503 8.577296 10.105994 10.542624 11.155551 10.826461 10.788798 9.592273 9.679578 11.064172 12.136063 7.274901 10.501302 6.412505 7.019890 11.140835 4.659946 5.068873 5.802870 3.411682 2.147671 3.868069 1.084828 3.394918 2.154200 10.920088 9.361390 8.725238 10.021369 9.613975 10.268522 11.306996 11.972453 12.993996 12.362571 12.171912 12.292030 10.438723 6.958410 7.898241 11.719524 4.573732 5.926550 2.462616 4.952198 0.000000 11.623555 8.618592 9.186115 9.178379 9.573088 11.301030 10.775699 9.279483 10.640610 11.386570 12.770149 7.272175 9.426161 7.011027 6.413804 9.402113 4.659961 5.807240 5.065582 3.411784 3.868068 2.147735 3.394853 1.084850 2.154106 11.022848 9.009818 9.633370 11.305896 10.681853 10.444407 11.948303 12.013751 13.363812 13.277188 12.904465 11.717508 9.659521 7.913776 6.916746 9.636714 5.931964 4.567630 4.952351 2.462634 4.295255 0.000000 12.848583 9.577387 10.639672 10.831666 11.334444 12.086508 11.814930 10.434346 11.153891 12.219032 13.501419 8.201291 10.953633 7.599257 7.604117 11.233852 5.387605 6.232548 6.228093 3.903009 3.402196 3.402108 2.156260 2.156181 1.084502 12.010819 10.158156 10.143370 11.643388 11.147453 11.316643 12.604937 12.999941 14.241525 13.855860 13.592508 13.054867 11.038074 8.338710 8.307222 11.615025 5.989659 5.982918 4.291584 4.291329 2.486101 2.485789 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4143781 0.1017358 0.0875227 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= 1.23D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.09D-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 -1091.03863640812 -1091.03863641 1 1.086284223405e+03 -6.783233523637e+03 2.483401323552e+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= 3.51D+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= 4.52D+01 1.13D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.50D-01 7.86D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.70D-03 3.89D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 4.36D-06 1.51D-04. 123 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 7.03D-09 7.39D-06. 43 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.02D-11 2.79D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.24D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 889 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.953 -7.907 352.821 14.159 36.593 293.423 455.709 -8.617 393.654 16.101 46.401 345.418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85936.900S Thu Jul 8 05:59:06 2021 3.10101889e-01 -1.18922449e+00 -5.12757051e-01 4.46953172e+02 -7.90732378e+00 3.52821050e+02 1.41588708e+01 3.65930962e+01 2.93423070e+02 -1.9099 -0.0007 0.0005 0.0010 4.6871 14.4801 20.4680 29.9203 40.1729 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 19.7059 28.9525 39.6669 52.3882 65.7852 70.3071 75.4681 78.3576 94.6369 133.9511 175.7486 190.2455 219.0587 238.1566 256.5692 264.3880 271.8692 289.3813 302.7943 323.7934 339.0666 356.5276 378.8192 397.8016 400.4580 415.8331 423.6772 425.2833 428.3901 475.6645 515.6217 531.5852 550.9500 560.2093 610.1706 617.3439 631.2216 653.1648 677.8723 692.9687 711.1375 732.4330 735.2614 757.0950 778.1035 812.4589 828.5715 841.4095 851.8763 858.1092 883.3462 907.3226 911.7780 935.8296 946.4508 948.0185 949.7512 963.8158 974.3568 981.7490 993.2194 1008.5158 1009.8498 1018.2220 1025.1001 1030.4092 1037.7941 1045.8556 1062.0009 1073.9443 1089.9052 1103.2239 1106.1128 1142.4082 1150.9515 1181.4502 1188.6817 1193.6450 1207.4724 1212.1345 1216.6584 1236.3107 1243.7745 1257.3151 1289.8681 1295.7249 1299.5368 1304.0298 1324.5382 1337.6513 1346.2361 1351.4246 1360.5267 1392.9172 1400.0082 1403.5427 1407.2743 1420.7657 1433.2718 1438.4413 1474.3569 1475.2748 1478.2226 1479.5964 1484.9063 1497.1423 1502.3645 1511.8606 1517.1931 1528.4362 1545.1767 1603.5082 1619.8293 1636.9990 1644.8302 3017.1782 3019.4662 3023.9094 3030.3838 3077.7892 3082.2760 3086.4911 3101.1781 3102.2360 3105.3038 3110.2325 3160.1984 3165.8265 3173.7683 3176.2271 3177.9819 3181.5860 3189.1375 3192.1340 3210.2453 3250.6605 3263.6756 3817.3320 5.2341 3.7824 3.3492 5.6632 4.3221 4.6083 3.9712 5.6013 4.2555 5.0420 5.9381 3.1029 1.6618 2.1199 3.4707 1.7541 3.4990 1.9816 3.0112 5.0188 1.6054 2.4914 3.8929 2.5645 2.5496 2.8817 1.9087 1.9187 3.1300 2.8893 3.6741 4.0044 3.0513 2.3796 5.9292 5.3803 6.3098 6.1176 3.4890 4.2788 1.6944 5.4496 3.5866 4.4029 2.0357 3.7033 1.2707 5.6257 1.7198 1.2598 1.4856 1.4141 2.1944 1.4224 1.7622 1.6743 6.0223 1.3813 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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/CONF49/ #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 CONF49 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 2122.5656240008 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 -0.0526897159 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.601270 0.000000 2.732145 2.340761 0.000000 3.252417 3.505875 1.358537 0.000000 4.201975 4.146150 2.187642 2.258259 0.000000 2.409640 3.145563 3.873298 4.674450 5.869177 0.000000 1.427273 2.381047 2.496755 3.448375 4.355105 1.554172 0.000000 2.431174 1.408396 1.468127 2.468091 3.618541 2.609742 1.550611 0.000000 3.781301 2.902488 4.486862 5.435855 6.537819 1.539291 2.555421 3.048129 0.000000 2.845535 4.007478 4.324856 4.715196 6.381208 1.539870 2.550097 3.170798 2.510495 0.000000 2.885218 4.392641 4.983657 5.808922 6.729835 1.541065 2.494220 3.915330 2.499895 2.512142 0.000000 4.817260 1.380478 3.051132 3.932003 4.630781 4.256078 3.674029 2.415305 3.734889 4.857620 5.611606 0.000000 3.432449 2.923579 1.347716 2.213885 1.324797 4.763171 3.254021 2.537877 5.311855 5.465603 5.650055 3.608138 0.000000 5.936940 2.343140 4.321521 5.284298 5.692106 5.051604 4.660405 3.646965 4.164977 5.812220 6.270267 1.396112 4.639855 0.000000 5.266067 2.458879 3.169105 3.570755 4.593089 4.993530 4.378127 2.887431 4.670101 5.221148 6.462949 1.394493 3.888157 2.418198 0.000000 4.042851 4.341740 2.092108 1.320807 1.362590 5.754345 4.371492 3.505771 6.530183 5.932467 6.747820 4.723379 2.104323 5.968479 4.368093 0.000000 7.532319 4.190615 5.459693 5.939240 6.559078 6.845460 6.450126 5.102412 6.056394 7.181728 8.250040 2.813690 5.879342 2.433886 2.442559 6.543762 0.000000 7.192336 3.629006 5.360051 6.134310 6.556289 6.296884 5.961050 4.817932 5.340375 6.893869 7.570592 2.410456 5.666183 1.387906 2.788855 6.758081 1.405249 0.000000 6.656598 3.704210 4.492006 4.752199 5.638609 6.252427 5.747023 4.277368 5.740589 6.408364 7.732273 2.405644 5.076161 2.775358 1.394750 5.410561 1.400080 2.400292 0.000000 8.988929 5.674809 6.855280 7.217528 7.795637 8.271077 7.925450 6.562726 7.420384 8.527508 9.682293 4.298285 7.232416 3.795849 3.803007 7.746199 1.484596 2.517626 2.513167 0.000000 9.895515 6.493136 7.960356 8.417849 9.035044 8.887682 8.731839 7.486642 7.846571 9.166516 10.239605 5.163255 8.364968 4.394909 4.891077 9.023006 2.513475 3.040387 3.705075 1.404130 0.000000 9.651373 6.523758 7.308024 7.466665 7.952644 9.211741 8.722046 7.261294 8.514878 9.382900 10.662385 5.161030 7.613615 4.881836 4.398169 7.834079 2.513422 3.709327 3.036670 1.404211 2.409489 0.000000 11.248424 7.869162 9.247551 9.626185 10.213276 10.258521 10.107943 8.835019 9.210976 10.482674 11.617900 6.526031 9.625151 5.770573 6.157660 10.176448 3.795558 4.400048 4.882122 2.433723 1.393400 2.783280 0.000000 11.033973 7.894404 8.692282 8.806243 9.269759 10.540088 10.099255 8.644654 9.786146 10.671693 11.991832 6.524209 8.980097 6.149691 5.773605 9.138805 3.795465 4.886497 4.396088 2.433721 2.783260 1.393337 2.409274 0.000000 11.773300 8.492961 9.578606 9.805293 10.324828 11.020232 10.733227 9.355981 10.103672 11.178977 12.435029 7.116790 9.905599 6.530602 6.535936 10.234748 4.303103 5.172533 5.168171 2.818507 2.418613 2.418599 1.395172 1.395190 0.000000 2.077600 2.440698 2.856724 4.027953 4.378149 2.169594 1.097010 2.139482 2.815823 3.485907 2.654747 3.821104 3.173871 4.582350 4.763865 4.721735 6.627372 5.951480 6.093974 8.110240 8.877110 8.948193 10.263276 10.324801 10.926810 0.000000 2.841265 2.084394 2.054051 2.497330 4.206816 2.763622 2.192286 1.090162 3.177099 2.779196 4.226645 2.625172 3.339195 3.929090 2.678957 3.749867 4.978365 4.919841 4.000724 6.371673 7.290291 7.035540 8.602901 8.387614 9.096224 3.046235 0.000000 4.151868 2.516409 4.261561 5.118655 6.374860 2.199655 2.896124 2.807525 1.091883 2.737934 3.472566 2.997085 5.193310 3.460669 3.799304 6.266826 5.102644 4.510618 4.772572 6.436001 6.875700 7.523564 8.230154 8.778127 9.096867 3.307481 2.703185 0.000000 4.563685 3.968076 5.535702 6.412504 7.606260 2.160543 3.493038 4.090286 1.094200 2.769631 2.672439 4.677889 6.392810 4.969320 5.557752 7.548249 6.761455 6.034312 6.524138 8.042701 8.323077 9.198541 9.648665 10.412758 10.621525 3.760645 4.083453 1.764479 0.000000 4.102827 2.778474 4.608040 5.741139 6.477336 2.192947 2.768669 3.282572 1.093465 3.478523 2.796468 3.675384 5.180135 3.852719 4.845240 6.694191 6.027742 5.105927 5.886245 7.400648 7.790596 8.535005 9.166123 9.806490 10.094479 2.589946 3.710843 1.767429 1.769781 0.000000 3.253565 3.713910 4.020483 4.263576 6.137982 2.198172 2.845870 2.887776 2.775354 1.093983 3.484018 4.302435 5.283569 5.334079 4.435537 5.558389 6.399520 6.281770 5.545209 7.692238 8.370543 8.488818 9.653097 9.755023 10.289232 3.859043 2.165131 2.552610 3.157411 3.771998 0.000000 3.837344 4.817466 5.388305 5.785090 7.465773 2.166753 3.496285 4.160632 2.730316 1.094098 2.735729 5.580677 6.518135 6.384746 5.977385 7.017821 7.734320 7.406245 7.061557 9.018334 9.521975 9.948807 10.810934 11.187886 11.587952 4.309371 3.735151 3.030448 2.537171 3.757557 1.762351 0.000000 2.511691 4.628926 4.408332 4.593294 6.276270 2.191140 2.797902 3.544515 3.477088 1.091871 2.770183 5.556114 5.518769 6.628527 5.810182 5.733768 7.944701 7.731751 7.049988 9.300900 10.032921 10.058047 11.341505 11.363022 11.959208 3.768210 3.186783 3.765291 3.761877 4.343248 1.770499 1.768631 0.000000 2.553355 4.971224 5.068158 5.733874 6.634265 2.191188 2.741454 4.236968 3.468857 2.772230 1.092014 6.240089 5.700814 7.041202 6.972996 6.590535 8.944627 8.353914 8.299992 10.395073 11.045711 11.289373 12.423990 12.640743 13.169437 2.987341 4.533345 4.342768 3.690420 3.801897 3.792349 3.100081 2.582366 0.000000 3.869019 5.147119 5.932889 6.708465 7.767787 2.174485 3.459998 4.756416 2.728533 2.744223 1.094045 6.252689 6.676199 6.809553 7.091877 7.720937 8.739805 8.044964 8.285697 10.121653 10.563700 11.167616 11.919506 12.457404 12.808208 3.674289 4.911927 3.714046 2.439597 3.144558 3.751613 2.512001 3.102086 1.769648 0.000000 3.300424 4.384033 5.156947 6.157402 6.733690 2.187220 2.740226 4.162076 2.746283 3.477177 1.095231 5.654024 5.589856 6.148873 6.675768 6.969034 8.319632 7.493146 7.930821 9.760130 10.286300 10.775222 11.673593 12.106444 12.523256 2.437584 4.701569 3.784180 3.003403 2.594445 4.345500 3.740754 3.786285 1.771977 1.769323 0.000000 0.964345 3.817045 2.565631 3.100272 3.561199 3.233683 1.969996 2.733516 4.489790 3.801266 3.585183 5.034701 2.914377 6.143407 5.482258 3.589734 7.744438 7.400443 6.869133 9.198891 10.173902 9.785780 11.517678 11.176186 11.980401 2.228676 3.339334 4.841126 5.343325 4.634380 4.138493 4.797801 3.448835 3.196913 4.630187 3.775454 0.000000 3.764840 2.828767 2.136002 3.240366 2.154670 4.803609 3.341344 2.861555 5.180430 5.769505 5.546932 3.610227 1.078475 4.377991 4.221558 3.162192 5.933378 5.482725 5.362125 7.299328 8.335766 7.792614 9.616134 9.149715 9.986564 2.910977 3.842336 5.165673 6.257952 4.830559 5.700317 6.760869 5.931292 5.703044 6.575064 5.283070 3.237274 0.000000 5.974479 2.525712 4.703221 5.832743 6.051930 4.927098 4.619362 3.925805 3.919790 5.915251 5.945835 2.142850 4.887792 1.083845 3.393008 6.487554 3.419866 2.156824 3.859093 4.672896 5.080515 5.813817 6.430443 7.024503 7.295394 4.328017 4.391839 3.448621 4.673518 3.350782 5.623906 6.424917 6.760276 6.784522 6.458681 5.660901 6.166152 4.410553 0.000000 4.783290 2.759840 2.665971 2.714174 4.109732 4.868274 4.154315 2.629223 4.863931 4.882612 6.348753 2.168677 3.584742 3.409506 1.081523 3.607901 3.409430 3.870068 2.139795 4.652518 5.800458 5.046639 7.005007 6.394341 7.265923 4.714531 2.210006 4.065369 5.764392 5.190296 4.046327 5.725234 5.302875 6.708079 7.020828 6.683198 4.992582 4.174910 4.299499 0.000000 4.854528 5.369452 3.133246 2.101333 2.155395 6.665413 5.337212 4.493060 7.498941 6.684546 7.643576 5.648600 3.145953 6.898588 5.113593 1.079367 7.219496 7.581936 6.018834 8.315167 9.640242 8.244514 10.720409 9.484904 10.657346 5.746131 4.591191 7.204215 8.488952 7.723779 6.266190 7.755221 6.383907 7.403024 8.596706 7.925505 4.400343 4.175292 7.482924 4.267171 0.000000 8.069245 4.477582 6.329960 7.169474 7.449091 7.035273 6.780285 5.753838 5.939870 7.719335 8.211839 3.386411 6.536121 2.134850 3.872718 7.749816 2.159851 1.084093 3.388899 2.732759 2.803805 3.985579 4.063687 4.953956 4.992464 6.663122 5.915175 5.180290 6.537733 5.584940 7.167461 8.154935 8.605887 9.059306 8.627807 8.042625 8.269494 6.228886 2.471278 4.953970 8.586213 0.000000 7.196773 4.585691 4.982570 4.953557 5.972162 6.952661 6.436824 4.927998 6.560398 6.914503 8.466865 3.379708 5.614753 3.859242 2.134920 5.555637 2.154730 3.389466 1.084087 2.726865 3.980496 2.797304 4.948176 4.057032 4.985946 6.888824 4.499288 5.568764 7.314463 6.812357 5.964149 7.568828 7.471208 8.961250 9.012713 8.754051 7.405331 6.051598 4.942905 2.434822 5.987685 4.295991 0.000000 9.643247 6.216271 7.935999 8.519941 9.186831 8.412908 8.399789 7.286683 7.247070 8.753473 9.695201 4.976796 8.380899 4.052235 4.952451 9.218437 2.723478 2.798119 3.973693 2.157241 1.084442 3.395848 2.145484 3.867510 3.396506 8.506545 7.121753 6.318361 7.633174 7.154801 8.030972 9.023549 9.685761 10.565297 9.944716 9.710622 9.978298 8.270064 4.581037 5.923511 9.923282 2.378436 4.451994 0.000000 9.197280 6.272742 6.726041 6.762890 7.177232 9.021583 8.385843 6.872913 8.493696 9.168514 10.482796 4.972764 6.981448 4.940909 4.052888 7.018313 2.723381 3.977160 2.796021 2.157236 3.395711 1.084317 3.867379 2.145302 3.396347 8.637276 6.660799 7.530063 9.262551 8.537857 8.267504 9.827577 9.747795 11.021980 11.067531 10.616149 9.262636 7.253372 5.926174 4.541014 7.348621 4.455358 2.373544 4.297992 0.000000 11.982503 8.577296 10.105994 10.542624 11.155551 10.826461 10.788798 9.592273 9.679578 11.064172 12.136063 7.274901 10.501302 6.412505 7.019890 11.140835 4.659946 5.068873 5.802870 3.411682 2.147671 3.868069 1.084828 3.394918 2.154200 10.920088 9.361390 8.725238 10.021369 9.613975 10.268522 11.306996 11.972453 12.993996 12.362571 12.171912 12.292030 10.438723 6.958410 7.898241 11.719524 4.573732 5.926550 2.462616 4.952198 0.000000 11.623555 8.618592 9.186115 9.178379 9.573088 11.301030 10.775699 9.279483 10.640610 11.386570 12.770149 7.272175 9.426161 7.011027 6.413804 9.402113 4.659961 5.807240 5.065582 3.411784 3.868068 2.147735 3.394853 1.084850 2.154106 11.022848 9.009818 9.633370 11.305896 10.681853 10.444407 11.948303 12.013751 13.363812 13.277188 12.904465 11.717508 9.659521 7.913776 6.916746 9.636714 5.931964 4.567630 4.952351 2.462634 4.295255 0.000000 12.848583 9.577387 10.639672 10.831666 11.334444 12.086508 11.814930 10.434346 11.153891 12.219032 13.501419 8.201291 10.953633 7.599257 7.604117 11.233852 5.387605 6.232548 6.228093 3.903009 3.402196 3.402108 2.156260 2.156181 1.084502 12.010819 10.158156 10.143370 11.643388 11.147453 11.316643 12.604937 12.999941 14.241525 13.855860 13.592508 13.054867 11.038074 8.338710 8.307222 11.615025 5.989659 5.982918 4.291584 4.291329 2.486101 2.485789 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4143781 0.1017358 0.0875227 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= 1.23D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.09D-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 -1091.03863640806 -1091.03863641 1 1.086284223744e+03 -6.783233522319e+03 2.483401321895e+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. PT683.600S Thu Jul 8 05:59:52 2021 GINC-CIBELES28 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0386364 RMSD=5.923e-09 Dipole=0.2630712,-1.2992914,-0.1263976 Quadrupole=3.9194719,0.6832284,-4.6027003,5.4538353,5.1825837,5.5811518 PG=C01 [X(C20H23N3O2)] 0 -4.6340874308 0.5343652254 0.112587499 0 -1.2969389298 -0.5711067497 -0.6687674493 0 -2.209615072 1.5827867458 -0.5855248051 0 -2.2127176114 2.7047496801 0.1805127177 0 -2.2225343088 3.2401906771 -2.0133282251 0 -3.8482600918 -1.624301253 0.8399099798 0 -3.6116889299 -0.4319227526 -0.1284484388 0 -2.2225607276 0.2423559104 0.013202146 0 -2.7348384645 -2.6796475604 0.7135990176 0 -3.9272046927 -1.1423504569 2.3002832996 0 -5.1877419725 -2.2773824479 0.4472846895 0 0.0522251296 -0.4565714424 -0.3997749755 0 -2.2158394265 1.9211583547 -1.8900573467 0 0.858146594 -1.4345521772 -0.9855848642 0 0.6251183215 0.5467951475 0.3810318842 0 -2.222586237 3.6704976663 -0.7204677185 0 2.8371481135 -0.4162536763 -0.0004855931 0 2.2314163877 -1.4117499152 -0.7858527614 0 2.0065048427 0.553680236 0.5735224046 0 4.3063815873 -0.3925254172 0.2112129966 0 5.0281507502 -1.5829384037 0.3943688538 0 5.012259518 0.8211570226 0.2340228613 0 6.4070969868 -1.5604416813 0.5932799667 0 6.3908373627 0.8435749208 0.4350385399 0 7.0954025548 -0.3470766673 0.6152910721 0 -3.676742308 -0.8002122428 -1.1597397044 0 -1.9605462577 0.381875598 1.0621715377 0 -1.7738419731 -2.3147826341 1.0817952239 0 -3.00548089 -3.5579964575 1.3073406643 0 -2.5986246722 -3.0012689665 -0.3225815815 0 -2.9875445428 -0.693698418 2.6357678405 0 -4.1336411129 -1.9936718714 2.9557884261 0 -4.7238012834 -0.4085791711 2.4388291284 0 -6.0167256427 -1.5713392898 0.5296536853 0 -5.3980214788 -3.1265450255 1.1042779863 0 -5.1559732379 -2.6495958995 -0.5822679463 0 -4.7283819128 1.1007140804 -0.6622152909 0 -2.2031203938 1.1932033423 -2.685688449 0 0.3951094627 -2.2004347187 -1.5969282118 0 0.0273501328 1.321837378 0.8411129027 0 -2.2248387103 4.7125784981 -0.4392264534 0 2.8434326368 -2.1691484486 -1.2623407446 0 2.4358592028 1.3288464936 1.198035667 0 4.5039982301 -2.5322707455 0.4012765979 0 4.4820036013 1.7530645779 0.0724053396 0 6.9428896231 -2.4922533296 0.7399272535 0 6.9164864226 1.7925477639 0.4415948868 0 8.1684935273 -0.3294742873 0.7712116426 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/CONF49/ #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 CONF49 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 2122.5656240008 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 -0.0526897159 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.601270 0.000000 2.732145 2.340761 0.000000 3.252417 3.505875 1.358537 0.000000 4.201975 4.146150 2.187642 2.258259 0.000000 2.409640 3.145563 3.873298 4.674450 5.869177 0.000000 1.427273 2.381047 2.496755 3.448375 4.355105 1.554172 0.000000 2.431174 1.408396 1.468127 2.468091 3.618541 2.609742 1.550611 0.000000 3.781301 2.902488 4.486862 5.435855 6.537819 1.539291 2.555421 3.048129 0.000000 2.845535 4.007478 4.324856 4.715196 6.381208 1.539870 2.550097 3.170798 2.510495 0.000000 2.885218 4.392641 4.983657 5.808922 6.729835 1.541065 2.494220 3.915330 2.499895 2.512142 0.000000 4.817260 1.380478 3.051132 3.932003 4.630781 4.256078 3.674029 2.415305 3.734889 4.857620 5.611606 0.000000 3.432449 2.923579 1.347716 2.213885 1.324797 4.763171 3.254021 2.537877 5.311855 5.465603 5.650055 3.608138 0.000000 5.936940 2.343140 4.321521 5.284298 5.692106 5.051604 4.660405 3.646965 4.164977 5.812220 6.270267 1.396112 4.639855 0.000000 5.266067 2.458879 3.169105 3.570755 4.593089 4.993530 4.378127 2.887431 4.670101 5.221148 6.462949 1.394493 3.888157 2.418198 0.000000 4.042851 4.341740 2.092108 1.320807 1.362590 5.754345 4.371492 3.505771 6.530183 5.932467 6.747820 4.723379 2.104323 5.968479 4.368093 0.000000 7.532319 4.190615 5.459693 5.939240 6.559078 6.845460 6.450126 5.102412 6.056394 7.181728 8.250040 2.813690 5.879342 2.433886 2.442559 6.543762 0.000000 7.192336 3.629006 5.360051 6.134310 6.556289 6.296884 5.961050 4.817932 5.340375 6.893869 7.570592 2.410456 5.666183 1.387906 2.788855 6.758081 1.405249 0.000000 6.656598 3.704210 4.492006 4.752199 5.638609 6.252427 5.747023 4.277368 5.740589 6.408364 7.732273 2.405644 5.076161 2.775358 1.394750 5.410561 1.400080 2.400292 0.000000 8.988929 5.674809 6.855280 7.217528 7.795637 8.271077 7.925450 6.562726 7.420384 8.527508 9.682293 4.298285 7.232416 3.795849 3.803007 7.746199 1.484596 2.517626 2.513167 0.000000 9.895515 6.493136 7.960356 8.417849 9.035044 8.887682 8.731839 7.486642 7.846571 9.166516 10.239605 5.163255 8.364968 4.394909 4.891077 9.023006 2.513475 3.040387 3.705075 1.404130 0.000000 9.651373 6.523758 7.308024 7.466665 7.952644 9.211741 8.722046 7.261294 8.514878 9.382900 10.662385 5.161030 7.613615 4.881836 4.398169 7.834079 2.513422 3.709327 3.036670 1.404211 2.409489 0.000000 11.248424 7.869162 9.247551 9.626185 10.213276 10.258521 10.107943 8.835019 9.210976 10.482674 11.617900 6.526031 9.625151 5.770573 6.157660 10.176448 3.795558 4.400048 4.882122 2.433723 1.393400 2.783280 0.000000 11.033973 7.894404 8.692282 8.806243 9.269759 10.540088 10.099255 8.644654 9.786146 10.671693 11.991832 6.524209 8.980097 6.149691 5.773605 9.138805 3.795465 4.886497 4.396088 2.433721 2.783260 1.393337 2.409274 0.000000 11.773300 8.492961 9.578606 9.805293 10.324828 11.020232 10.733227 9.355981 10.103672 11.178977 12.435029 7.116790 9.905599 6.530602 6.535936 10.234748 4.303103 5.172533 5.168171 2.818507 2.418613 2.418599 1.395172 1.395190 0.000000 2.077600 2.440698 2.856724 4.027953 4.378149 2.169594 1.097010 2.139482 2.815823 3.485907 2.654747 3.821104 3.173871 4.582350 4.763865 4.721735 6.627372 5.951480 6.093974 8.110240 8.877110 8.948193 10.263276 10.324801 10.926810 0.000000 2.841265 2.084394 2.054051 2.497330 4.206816 2.763622 2.192286 1.090162 3.177099 2.779196 4.226645 2.625172 3.339195 3.929090 2.678957 3.749867 4.978365 4.919841 4.000724 6.371673 7.290291 7.035540 8.602901 8.387614 9.096224 3.046235 0.000000 4.151868 2.516409 4.261561 5.118655 6.374860 2.199655 2.896124 2.807525 1.091883 2.737934 3.472566 2.997085 5.193310 3.460669 3.799304 6.266826 5.102644 4.510618 4.772572 6.436001 6.875700 7.523564 8.230154 8.778127 9.096867 3.307481 2.703185 0.000000 4.563685 3.968076 5.535702 6.412504 7.606260 2.160543 3.493038 4.090286 1.094200 2.769631 2.672439 4.677889 6.392810 4.969320 5.557752 7.548249 6.761455 6.034312 6.524138 8.042701 8.323077 9.198541 9.648665 10.412758 10.621525 3.760645 4.083453 1.764479 0.000000 4.102827 2.778474 4.608040 5.741139 6.477336 2.192947 2.768669 3.282572 1.093465 3.478523 2.796468 3.675384 5.180135 3.852719 4.845240 6.694191 6.027742 5.105927 5.886245 7.400648 7.790596 8.535005 9.166123 9.806490 10.094479 2.589946 3.710843 1.767429 1.769781 0.000000 3.253565 3.713910 4.020483 4.263576 6.137982 2.198172 2.845870 2.887776 2.775354 1.093983 3.484018 4.302435 5.283569 5.334079 4.435537 5.558389 6.399520 6.281770 5.545209 7.692238 8.370543 8.488818 9.653097 9.755023 10.289232 3.859043 2.165131 2.552610 3.157411 3.771998 0.000000 3.837344 4.817466 5.388305 5.785090 7.465773 2.166753 3.496285 4.160632 2.730316 1.094098 2.735729 5.580677 6.518135 6.384746 5.977385 7.017821 7.734320 7.406245 7.061557 9.018334 9.521975 9.948807 10.810934 11.187886 11.587952 4.309371 3.735151 3.030448 2.537171 3.757557 1.762351 0.000000 2.511691 4.628926 4.408332 4.593294 6.276270 2.191140 2.797902 3.544515 3.477088 1.091871 2.770183 5.556114 5.518769 6.628527 5.810182 5.733768 7.944701 7.731751 7.049988 9.300900 10.032921 10.058047 11.341505 11.363022 11.959208 3.768210 3.186783 3.765291 3.761877 4.343248 1.770499 1.768631 0.000000 2.553355 4.971224 5.068158 5.733874 6.634265 2.191188 2.741454 4.236968 3.468857 2.772230 1.092014 6.240089 5.700814 7.041202 6.972996 6.590535 8.944627 8.353914 8.299992 10.395073 11.045711 11.289373 12.423990 12.640743 13.169437 2.987341 4.533345 4.342768 3.690420 3.801897 3.792349 3.100081 2.582366 0.000000 3.869019 5.147119 5.932889 6.708465 7.767787 2.174485 3.459998 4.756416 2.728533 2.744223 1.094045 6.252689 6.676199 6.809553 7.091877 7.720937 8.739805 8.044964 8.285697 10.121653 10.563700 11.167616 11.919506 12.457404 12.808208 3.674289 4.911927 3.714046 2.439597 3.144558 3.751613 2.512001 3.102086 1.769648 0.000000 3.300424 4.384033 5.156947 6.157402 6.733690 2.187220 2.740226 4.162076 2.746283 3.477177 1.095231 5.654024 5.589856 6.148873 6.675768 6.969034 8.319632 7.493146 7.930821 9.760130 10.286300 10.775222 11.673593 12.106444 12.523256 2.437584 4.701569 3.784180 3.003403 2.594445 4.345500 3.740754 3.786285 1.771977 1.769323 0.000000 0.964345 3.817045 2.565631 3.100272 3.561199 3.233683 1.969996 2.733516 4.489790 3.801266 3.585183 5.034701 2.914377 6.143407 5.482258 3.589734 7.744438 7.400443 6.869133 9.198891 10.173902 9.785780 11.517678 11.176186 11.980401 2.228676 3.339334 4.841126 5.343325 4.634380 4.138493 4.797801 3.448835 3.196913 4.630187 3.775454 0.000000 3.764840 2.828767 2.136002 3.240366 2.154670 4.803609 3.341344 2.861555 5.180430 5.769505 5.546932 3.610227 1.078475 4.377991 4.221558 3.162192 5.933378 5.482725 5.362125 7.299328 8.335766 7.792614 9.616134 9.149715 9.986564 2.910977 3.842336 5.165673 6.257952 4.830559 5.700317 6.760869 5.931292 5.703044 6.575064 5.283070 3.237274 0.000000 5.974479 2.525712 4.703221 5.832743 6.051930 4.927098 4.619362 3.925805 3.919790 5.915251 5.945835 2.142850 4.887792 1.083845 3.393008 6.487554 3.419866 2.156824 3.859093 4.672896 5.080515 5.813817 6.430443 7.024503 7.295394 4.328017 4.391839 3.448621 4.673518 3.350782 5.623906 6.424917 6.760276 6.784522 6.458681 5.660901 6.166152 4.410553 0.000000 4.783290 2.759840 2.665971 2.714174 4.109732 4.868274 4.154315 2.629223 4.863931 4.882612 6.348753 2.168677 3.584742 3.409506 1.081523 3.607901 3.409430 3.870068 2.139795 4.652518 5.800458 5.046639 7.005007 6.394341 7.265923 4.714531 2.210006 4.065369 5.764392 5.190296 4.046327 5.725234 5.302875 6.708079 7.020828 6.683198 4.992582 4.174910 4.299499 0.000000 4.854528 5.369452 3.133246 2.101333 2.155395 6.665413 5.337212 4.493060 7.498941 6.684546 7.643576 5.648600 3.145953 6.898588 5.113593 1.079367 7.219496 7.581936 6.018834 8.315167 9.640242 8.244514 10.720409 9.484904 10.657346 5.746131 4.591191 7.204215 8.488952 7.723779 6.266190 7.755221 6.383907 7.403024 8.596706 7.925505 4.400343 4.175292 7.482924 4.267171 0.000000 8.069245 4.477582 6.329960 7.169474 7.449091 7.035273 6.780285 5.753838 5.939870 7.719335 8.211839 3.386411 6.536121 2.134850 3.872718 7.749816 2.159851 1.084093 3.388899 2.732759 2.803805 3.985579 4.063687 4.953956 4.992464 6.663122 5.915175 5.180290 6.537733 5.584940 7.167461 8.154935 8.605887 9.059306 8.627807 8.042625 8.269494 6.228886 2.471278 4.953970 8.586213 0.000000 7.196773 4.585691 4.982570 4.953557 5.972162 6.952661 6.436824 4.927998 6.560398 6.914503 8.466865 3.379708 5.614753 3.859242 2.134920 5.555637 2.154730 3.389466 1.084087 2.726865 3.980496 2.797304 4.948176 4.057032 4.985946 6.888824 4.499288 5.568764 7.314463 6.812357 5.964149 7.568828 7.471208 8.961250 9.012713 8.754051 7.405331 6.051598 4.942905 2.434822 5.987685 4.295991 0.000000 9.643247 6.216271 7.935999 8.519941 9.186831 8.412908 8.399789 7.286683 7.247070 8.753473 9.695201 4.976796 8.380899 4.052235 4.952451 9.218437 2.723478 2.798119 3.973693 2.157241 1.084442 3.395848 2.145484 3.867510 3.396506 8.506545 7.121753 6.318361 7.633174 7.154801 8.030972 9.023549 9.685761 10.565297 9.944716 9.710622 9.978298 8.270064 4.581037 5.923511 9.923282 2.378436 4.451994 0.000000 9.197280 6.272742 6.726041 6.762890 7.177232 9.021583 8.385843 6.872913 8.493696 9.168514 10.482796 4.972764 6.981448 4.940909 4.052888 7.018313 2.723381 3.977160 2.796021 2.157236 3.395711 1.084317 3.867379 2.145302 3.396347 8.637276 6.660799 7.530063 9.262551 8.537857 8.267504 9.827577 9.747795 11.021980 11.067531 10.616149 9.262636 7.253372 5.926174 4.541014 7.348621 4.455358 2.373544 4.297992 0.000000 11.982503 8.577296 10.105994 10.542624 11.155551 10.826461 10.788798 9.592273 9.679578 11.064172 12.136063 7.274901 10.501302 6.412505 7.019890 11.140835 4.659946 5.068873 5.802870 3.411682 2.147671 3.868069 1.084828 3.394918 2.154200 10.920088 9.361390 8.725238 10.021369 9.613975 10.268522 11.306996 11.972453 12.993996 12.362571 12.171912 12.292030 10.438723 6.958410 7.898241 11.719524 4.573732 5.926550 2.462616 4.952198 0.000000 11.623555 8.618592 9.186115 9.178379 9.573088 11.301030 10.775699 9.279483 10.640610 11.386570 12.770149 7.272175 9.426161 7.011027 6.413804 9.402113 4.659961 5.807240 5.065582 3.411784 3.868068 2.147735 3.394853 1.084850 2.154106 11.022848 9.009818 9.633370 11.305896 10.681853 10.444407 11.948303 12.013751 13.363812 13.277188 12.904465 11.717508 9.659521 7.913776 6.916746 9.636714 5.931964 4.567630 4.952351 2.462634 4.295255 0.000000 12.848583 9.577387 10.639672 10.831666 11.334444 12.086508 11.814930 10.434346 11.153891 12.219032 13.501419 8.201291 10.953633 7.599257 7.604117 11.233852 5.387605 6.232548 6.228093 3.903009 3.402196 3.402108 2.156260 2.156181 1.084502 12.010819 10.158156 10.143370 11.643388 11.147453 11.316643 12.604937 12.999941 14.241525 13.855860 13.592508 13.054867 11.038074 8.338710 8.307222 11.615025 5.989659 5.982918 4.291584 4.291329 2.486101 2.485789 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4143781 0.1017358 0.0875227 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= 1.23D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.09D-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 -1091.03863640806 -1091.03863641 1 1.086284223744e+03 -6.783233522319e+03 2.483401321895e+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 4.6005 269.50 0.7540 0.000 90 91 0.69892 -1090.86956978 2 Singlet-A 4.7081 263.34 0.0176 0.000 88 91 0.23971 89 91 0.10255 90 92 0.63611 90 93 -0.10540 3 Singlet-A 4.8531 255.47 0.0072 0.000 88 91 0.12908 89 91 -0.32842 90 93 0.41814 90 94 0.42692 4 Singlet-A 5.0540 245.32 0.0004 0.000 90 92 0.12579 90 93 0.49167 90 94 -0.47898 5 Singlet-A 5.4705 226.64 0.0552 0.000 87 93 -0.16222 87 94 -0.14874 89 91 0.53097 90 93 0.23959 90 94 0.20269 90 95 -0.16654 90 96 -0.11987 6 Singlet-A 5.5764 222.34 0.0062 0.000 88 91 0.27208 89 91 0.13592 90 92 -0.12278 90 95 0.51939 90 96 0.30391 7 Singlet-A 5.6674 218.77 0.0982 0.000 87 92 -0.23383 88 91 0.52728 90 92 -0.18752 90 94 -0.17290 90 95 -0.24949 90 96 -0.10288 8 Singlet-A 5.6971 217.63 0.0076 0.000 87 91 0.49344 90 96 0.27469 90 97 -0.37098 90 98 -0.12626 9 Singlet-A 5.8005 213.75 0.0121 0.000 89 92 0.66256 89 94 0.13726 90 96 0.13421 10 Singlet-A 5.8480 212.01 0.0032 0.000 87 91 -0.24617 88 92 -0.12401 89 92 -0.13149 89 94 -0.13586 90 95 -0.29953 90 96 0.49450 90 97 0.12867 PT36198S Thu Jul 8 06:37:46 2021 GINC-CIBELES28 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0386364 RMSD=5.636e-09 PG=C01 [X(C20H23N3O2)] 0 -4.6340874308 0.5343652254 0.112587499 0 -1.2969389298 -0.5711067497 -0.6687674493 0 -2.209615072 1.5827867458 -0.5855248051 0 -2.2127176114 2.7047496801 0.1805127177 0 -2.2225343088 3.2401906771 -2.0133282251 0 -3.8482600918 -1.624301253 0.8399099798 0 -3.6116889299 -0.4319227526 -0.1284484388 0 -2.2225607276 0.2423559104 0.013202146 0 -2.7348384645 -2.6796475604 0.7135990176 0 -3.9272046927 -1.1423504569 2.3002832996 0 -5.1877419725 -2.2773824479 0.4472846895 0 0.0522251296 -0.4565714424 -0.3997749755 0 -2.2158394265 1.9211583547 -1.8900573467 0 0.858146594 -1.4345521772 -0.9855848642 0 0.6251183215 0.5467951475 0.3810318842 0 -2.222586237 3.6704976663 -0.7204677185 0 2.8371481135 -0.4162536763 -0.0004855931 0 2.2314163877 -1.4117499152 -0.7858527614 0 2.0065048427 0.553680236 0.5735224046 0 4.3063815873 -0.3925254172 0.2112129966 0 5.0281507502 -1.5829384037 0.3943688538 0 5.012259518 0.8211570226 0.2340228613 0 6.4070969868 -1.5604416813 0.5932799667 0 6.3908373627 0.8435749208 0.4350385399 0 7.0954025548 -0.3470766673 0.6152910721 0 -3.676742308 -0.8002122428 -1.1597397044 0 -1.9605462577 0.381875598 1.0621715377 0 -1.7738419731 -2.3147826341 1.0817952239 0 -3.00548089 -3.5579964575 1.3073406643 0 -2.5986246722 -3.0012689665 -0.3225815815 0 -2.9875445428 -0.693698418 2.6357678405 0 -4.1336411129 -1.9936718714 2.9557884261 0 -4.7238012834 -0.4085791711 2.4388291284 0 -6.0167256427 -1.5713392898 0.5296536853 0 -5.3980214788 -3.1265450255 1.1042779863 0 -5.1559732379 -2.6495958995 -0.5822679463 0 -4.7283819128 1.1007140804 -0.6622152909 0 -2.2031203938 1.1932033423 -2.685688449 0 0.3951094627 -2.2004347187 -1.5969282118 0 0.0273501328 1.321837378 0.8411129027 0 -2.2248387103 4.7125784981 -0.4392264534 0 2.8434326368 -2.1691484486 -1.2623407446 0 2.4358592028 1.3288464936 1.198035667 0 4.5039982301 -2.5322707455 0.4012765979 0 4.4820036013 1.7530645779 0.0724053396 0 6.9428896231 -2.4922533296 0.7399272535 0 6.9164864226 1.7925477639 0.4415948868 0 8.1684935273 -0.3294742873 0.7712116426 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/CONF49/ #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 CONF49 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 2122.5656240008 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 -0.0526897159 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.601270 0.000000 2.732145 2.340761 0.000000 3.252417 3.505875 1.358537 0.000000 4.201975 4.146150 2.187642 2.258259 0.000000 2.409640 3.145563 3.873298 4.674450 5.869177 0.000000 1.427273 2.381047 2.496755 3.448375 4.355105 1.554172 0.000000 2.431174 1.408396 1.468127 2.468091 3.618541 2.609742 1.550611 0.000000 3.781301 2.902488 4.486862 5.435855 6.537819 1.539291 2.555421 3.048129 0.000000 2.845535 4.007478 4.324856 4.715196 6.381208 1.539870 2.550097 3.170798 2.510495 0.000000 2.885218 4.392641 4.983657 5.808922 6.729835 1.541065 2.494220 3.915330 2.499895 2.512142 0.000000 4.817260 1.380478 3.051132 3.932003 4.630781 4.256078 3.674029 2.415305 3.734889 4.857620 5.611606 0.000000 3.432449 2.923579 1.347716 2.213885 1.324797 4.763171 3.254021 2.537877 5.311855 5.465603 5.650055 3.608138 0.000000 5.936940 2.343140 4.321521 5.284298 5.692106 5.051604 4.660405 3.646965 4.164977 5.812220 6.270267 1.396112 4.639855 0.000000 5.266067 2.458879 3.169105 3.570755 4.593089 4.993530 4.378127 2.887431 4.670101 5.221148 6.462949 1.394493 3.888157 2.418198 0.000000 4.042851 4.341740 2.092108 1.320807 1.362590 5.754345 4.371492 3.505771 6.530183 5.932467 6.747820 4.723379 2.104323 5.968479 4.368093 0.000000 7.532319 4.190615 5.459693 5.939240 6.559078 6.845460 6.450126 5.102412 6.056394 7.181728 8.250040 2.813690 5.879342 2.433886 2.442559 6.543762 0.000000 7.192336 3.629006 5.360051 6.134310 6.556289 6.296884 5.961050 4.817932 5.340375 6.893869 7.570592 2.410456 5.666183 1.387906 2.788855 6.758081 1.405249 0.000000 6.656598 3.704210 4.492006 4.752199 5.638609 6.252427 5.747023 4.277368 5.740589 6.408364 7.732273 2.405644 5.076161 2.775358 1.394750 5.410561 1.400080 2.400292 0.000000 8.988929 5.674809 6.855280 7.217528 7.795637 8.271077 7.925450 6.562726 7.420384 8.527508 9.682293 4.298285 7.232416 3.795849 3.803007 7.746199 1.484596 2.517626 2.513167 0.000000 9.895515 6.493136 7.960356 8.417849 9.035044 8.887682 8.731839 7.486642 7.846571 9.166516 10.239605 5.163255 8.364968 4.394909 4.891077 9.023006 2.513475 3.040387 3.705075 1.404130 0.000000 9.651373 6.523758 7.308024 7.466665 7.952644 9.211741 8.722046 7.261294 8.514878 9.382900 10.662385 5.161030 7.613615 4.881836 4.398169 7.834079 2.513422 3.709327 3.036670 1.404211 2.409489 0.000000 11.248424 7.869162 9.247551 9.626185 10.213276 10.258521 10.107943 8.835019 9.210976 10.482674 11.617900 6.526031 9.625151 5.770573 6.157660 10.176448 3.795558 4.400048 4.882122 2.433723 1.393400 2.783280 0.000000 11.033973 7.894404 8.692282 8.806243 9.269759 10.540088 10.099255 8.644654 9.786146 10.671693 11.991832 6.524209 8.980097 6.149691 5.773605 9.138805 3.795465 4.886497 4.396088 2.433721 2.783260 1.393337 2.409274 0.000000 11.773300 8.492961 9.578606 9.805293 10.324828 11.020232 10.733227 9.355981 10.103672 11.178977 12.435029 7.116790 9.905599 6.530602 6.535936 10.234748 4.303103 5.172533 5.168171 2.818507 2.418613 2.418599 1.395172 1.395190 0.000000 2.077600 2.440698 2.856724 4.027953 4.378149 2.169594 1.097010 2.139482 2.815823 3.485907 2.654747 3.821104 3.173871 4.582350 4.763865 4.721735 6.627372 5.951480 6.093974 8.110240 8.877110 8.948193 10.263276 10.324801 10.926810 0.000000 2.841265 2.084394 2.054051 2.497330 4.206816 2.763622 2.192286 1.090162 3.177099 2.779196 4.226645 2.625172 3.339195 3.929090 2.678957 3.749867 4.978365 4.919841 4.000724 6.371673 7.290291 7.035540 8.602901 8.387614 9.096224 3.046235 0.000000 4.151868 2.516409 4.261561 5.118655 6.374860 2.199655 2.896124 2.807525 1.091883 2.737934 3.472566 2.997085 5.193310 3.460669 3.799304 6.266826 5.102644 4.510618 4.772572 6.436001 6.875700 7.523564 8.230154 8.778127 9.096867 3.307481 2.703185 0.000000 4.563685 3.968076 5.535702 6.412504 7.606260 2.160543 3.493038 4.090286 1.094200 2.769631 2.672439 4.677889 6.392810 4.969320 5.557752 7.548249 6.761455 6.034312 6.524138 8.042701 8.323077 9.198541 9.648665 10.412758 10.621525 3.760645 4.083453 1.764479 0.000000 4.102827 2.778474 4.608040 5.741139 6.477336 2.192947 2.768669 3.282572 1.093465 3.478523 2.796468 3.675384 5.180135 3.852719 4.845240 6.694191 6.027742 5.105927 5.886245 7.400648 7.790596 8.535005 9.166123 9.806490 10.094479 2.589946 3.710843 1.767429 1.769781 0.000000 3.253565 3.713910 4.020483 4.263576 6.137982 2.198172 2.845870 2.887776 2.775354 1.093983 3.484018 4.302435 5.283569 5.334079 4.435537 5.558389 6.399520 6.281770 5.545209 7.692238 8.370543 8.488818 9.653097 9.755023 10.289232 3.859043 2.165131 2.552610 3.157411 3.771998 0.000000 3.837344 4.817466 5.388305 5.785090 7.465773 2.166753 3.496285 4.160632 2.730316 1.094098 2.735729 5.580677 6.518135 6.384746 5.977385 7.017821 7.734320 7.406245 7.061557 9.018334 9.521975 9.948807 10.810934 11.187886 11.587952 4.309371 3.735151 3.030448 2.537171 3.757557 1.762351 0.000000 2.511691 4.628926 4.408332 4.593294 6.276270 2.191140 2.797902 3.544515 3.477088 1.091871 2.770183 5.556114 5.518769 6.628527 5.810182 5.733768 7.944701 7.731751 7.049988 9.300900 10.032921 10.058047 11.341505 11.363022 11.959208 3.768210 3.186783 3.765291 3.761877 4.343248 1.770499 1.768631 0.000000 2.553355 4.971224 5.068158 5.733874 6.634265 2.191188 2.741454 4.236968 3.468857 2.772230 1.092014 6.240089 5.700814 7.041202 6.972996 6.590535 8.944627 8.353914 8.299992 10.395073 11.045711 11.289373 12.423990 12.640743 13.169437 2.987341 4.533345 4.342768 3.690420 3.801897 3.792349 3.100081 2.582366 0.000000 3.869019 5.147119 5.932889 6.708465 7.767787 2.174485 3.459998 4.756416 2.728533 2.744223 1.094045 6.252689 6.676199 6.809553 7.091877 7.720937 8.739805 8.044964 8.285697 10.121653 10.563700 11.167616 11.919506 12.457404 12.808208 3.674289 4.911927 3.714046 2.439597 3.144558 3.751613 2.512001 3.102086 1.769648 0.000000 3.300424 4.384033 5.156947 6.157402 6.733690 2.187220 2.740226 4.162076 2.746283 3.477177 1.095231 5.654024 5.589856 6.148873 6.675768 6.969034 8.319632 7.493146 7.930821 9.760130 10.286300 10.775222 11.673593 12.106444 12.523256 2.437584 4.701569 3.784180 3.003403 2.594445 4.345500 3.740754 3.786285 1.771977 1.769323 0.000000 0.964345 3.817045 2.565631 3.100272 3.561199 3.233683 1.969996 2.733516 4.489790 3.801266 3.585183 5.034701 2.914377 6.143407 5.482258 3.589734 7.744438 7.400443 6.869133 9.198891 10.173902 9.785780 11.517678 11.176186 11.980401 2.228676 3.339334 4.841126 5.343325 4.634380 4.138493 4.797801 3.448835 3.196913 4.630187 3.775454 0.000000 3.764840 2.828767 2.136002 3.240366 2.154670 4.803609 3.341344 2.861555 5.180430 5.769505 5.546932 3.610227 1.078475 4.377991 4.221558 3.162192 5.933378 5.482725 5.362125 7.299328 8.335766 7.792614 9.616134 9.149715 9.986564 2.910977 3.842336 5.165673 6.257952 4.830559 5.700317 6.760869 5.931292 5.703044 6.575064 5.283070 3.237274 0.000000 5.974479 2.525712 4.703221 5.832743 6.051930 4.927098 4.619362 3.925805 3.919790 5.915251 5.945835 2.142850 4.887792 1.083845 3.393008 6.487554 3.419866 2.156824 3.859093 4.672896 5.080515 5.813817 6.430443 7.024503 7.295394 4.328017 4.391839 3.448621 4.673518 3.350782 5.623906 6.424917 6.760276 6.784522 6.458681 5.660901 6.166152 4.410553 0.000000 4.783290 2.759840 2.665971 2.714174 4.109732 4.868274 4.154315 2.629223 4.863931 4.882612 6.348753 2.168677 3.584742 3.409506 1.081523 3.607901 3.409430 3.870068 2.139795 4.652518 5.800458 5.046639 7.005007 6.394341 7.265923 4.714531 2.210006 4.065369 5.764392 5.190296 4.046327 5.725234 5.302875 6.708079 7.020828 6.683198 4.992582 4.174910 4.299499 0.000000 4.854528 5.369452 3.133246 2.101333 2.155395 6.665413 5.337212 4.493060 7.498941 6.684546 7.643576 5.648600 3.145953 6.898588 5.113593 1.079367 7.219496 7.581936 6.018834 8.315167 9.640242 8.244514 10.720409 9.484904 10.657346 5.746131 4.591191 7.204215 8.488952 7.723779 6.266190 7.755221 6.383907 7.403024 8.596706 7.925505 4.400343 4.175292 7.482924 4.267171 0.000000 8.069245 4.477582 6.329960 7.169474 7.449091 7.035273 6.780285 5.753838 5.939870 7.719335 8.211839 3.386411 6.536121 2.134850 3.872718 7.749816 2.159851 1.084093 3.388899 2.732759 2.803805 3.985579 4.063687 4.953956 4.992464 6.663122 5.915175 5.180290 6.537733 5.584940 7.167461 8.154935 8.605887 9.059306 8.627807 8.042625 8.269494 6.228886 2.471278 4.953970 8.586213 0.000000 7.196773 4.585691 4.982570 4.953557 5.972162 6.952661 6.436824 4.927998 6.560398 6.914503 8.466865 3.379708 5.614753 3.859242 2.134920 5.555637 2.154730 3.389466 1.084087 2.726865 3.980496 2.797304 4.948176 4.057032 4.985946 6.888824 4.499288 5.568764 7.314463 6.812357 5.964149 7.568828 7.471208 8.961250 9.012713 8.754051 7.405331 6.051598 4.942905 2.434822 5.987685 4.295991 0.000000 9.643247 6.216271 7.935999 8.519941 9.186831 8.412908 8.399789 7.286683 7.247070 8.753473 9.695201 4.976796 8.380899 4.052235 4.952451 9.218437 2.723478 2.798119 3.973693 2.157241 1.084442 3.395848 2.145484 3.867510 3.396506 8.506545 7.121753 6.318361 7.633174 7.154801 8.030972 9.023549 9.685761 10.565297 9.944716 9.710622 9.978298 8.270064 4.581037 5.923511 9.923282 2.378436 4.451994 0.000000 9.197280 6.272742 6.726041 6.762890 7.177232 9.021583 8.385843 6.872913 8.493696 9.168514 10.482796 4.972764 6.981448 4.940909 4.052888 7.018313 2.723381 3.977160 2.796021 2.157236 3.395711 1.084317 3.867379 2.145302 3.396347 8.637276 6.660799 7.530063 9.262551 8.537857 8.267504 9.827577 9.747795 11.021980 11.067531 10.616149 9.262636 7.253372 5.926174 4.541014 7.348621 4.455358 2.373544 4.297992 0.000000 11.982503 8.577296 10.105994 10.542624 11.155551 10.826461 10.788798 9.592273 9.679578 11.064172 12.136063 7.274901 10.501302 6.412505 7.019890 11.140835 4.659946 5.068873 5.802870 3.411682 2.147671 3.868069 1.084828 3.394918 2.154200 10.920088 9.361390 8.725238 10.021369 9.613975 10.268522 11.306996 11.972453 12.993996 12.362571 12.171912 12.292030 10.438723 6.958410 7.898241 11.719524 4.573732 5.926550 2.462616 4.952198 0.000000 11.623555 8.618592 9.186115 9.178379 9.573088 11.301030 10.775699 9.279483 10.640610 11.386570 12.770149 7.272175 9.426161 7.011027 6.413804 9.402113 4.659961 5.807240 5.065582 3.411784 3.868068 2.147735 3.394853 1.084850 2.154106 11.022848 9.009818 9.633370 11.305896 10.681853 10.444407 11.948303 12.013751 13.363812 13.277188 12.904465 11.717508 9.659521 7.913776 6.916746 9.636714 5.931964 4.567630 4.952351 2.462634 4.295255 0.000000 12.848583 9.577387 10.639672 10.831666 11.334444 12.086508 11.814930 10.434346 11.153891 12.219032 13.501419 8.201291 10.953633 7.599257 7.604117 11.233852 5.387605 6.232548 6.228093 3.903009 3.402196 3.402108 2.156260 2.156181 1.084502 12.010819 10.158156 10.143370 11.643388 11.147453 11.316643 12.604937 12.999941 14.241525 13.855860 13.592508 13.054867 11.038074 8.338710 8.307222 11.615025 5.989659 5.982918 4.291584 4.291329 2.486101 2.485789 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4143781 0.1017358 0.0875227 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= 1.10D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.83D-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 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04521523079 -1091.11179329101 -0.066578060224 -1091.11183778232 -0.000044491308 -1091.11206928578 -0.000231503455 -1091.11209483843 -0.000025552647 -1091.11209978913 -0.000004950707 -1091.11210002113 -0.000000231996 -1091.11210006152 -0.000000040397 -1091.11210006329 -0.000000001767 -1091.11210006360 -0.000000000309 -1091.11210006332 0.000000000285 -1091.11210006330 0.000000000013 -1091.11210006 12 1.085936814252e+03 -6.783290059754e+03 2.483731805167e+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. PT27996.400S Thu Jul 8 07:07:02 2021 GINC-CIBELES28 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RR CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1121001 RMSD=2.859e-09 Dipole=0.2163684,-1.294069,-0.1279485 Quadrupole=3.7685797,0.5461882,-4.3147678,5.4069002,4.9760102,5.4863217 PG=C01 [X(C20H23N3O2)] 0 -4.6340874308 0.5343652254 0.112587499 0 -1.2969389298 -0.5711067497 -0.6687674493 0 -2.209615072 1.5827867458 -0.5855248051 0 -2.2127176114 2.7047496801 0.1805127177 0 -2.2225343088 3.2401906771 -2.0133282251 0 -3.8482600918 -1.624301253 0.8399099798 0 -3.6116889299 -0.4319227526 -0.1284484388 0 -2.2225607276 0.2423559104 0.013202146 0 -2.7348384645 -2.6796475604 0.7135990176 0 -3.9272046927 -1.1423504569 2.3002832996 0 -5.1877419725 -2.2773824479 0.4472846895 0 0.0522251296 -0.4565714424 -0.3997749755 0 -2.2158394265 1.9211583547 -1.8900573467 0 0.858146594 -1.4345521772 -0.9855848642 0 0.6251183215 0.5467951475 0.3810318842 0 -2.222586237 3.6704976663 -0.7204677185 0 2.8371481135 -0.4162536763 -0.0004855931 0 2.2314163877 -1.4117499152 -0.7858527614 0 2.0065048427 0.553680236 0.5735224046 0 4.3063815873 -0.3925254172 0.2112129966 0 5.0281507502 -1.5829384037 0.3943688538 0 5.012259518 0.8211570226 0.2340228613 0 6.4070969868 -1.5604416813 0.5932799667 0 6.3908373627 0.8435749208 0.4350385399 0 7.0954025548 -0.3470766673 0.6152910721 0 -3.676742308 -0.8002122428 -1.1597397044 0 -1.9605462577 0.381875598 1.0621715377 0 -1.7738419731 -2.3147826341 1.0817952239 0 -3.00548089 -3.5579964575 1.3073406643 0 -2.5986246722 -3.0012689665 -0.3225815815 0 -2.9875445428 -0.693698418 2.6357678405 0 -4.1336411129 -1.9936718714 2.9557884261 0 -4.7238012834 -0.4085791711 2.4388291284 0 -6.0167256427 -1.5713392898 0.5296536853 0 -5.3980214788 -3.1265450255 1.1042779863 0 -5.1559732379 -2.6495958995 -0.5822679463 0 -4.7283819128 1.1007140804 -0.6622152909 0 -2.2031203938 1.1932033423 -2.685688449 0 0.3951094627 -2.2004347187 -1.5969282118 0 0.0273501328 1.321837378 0.8411129027 0 -2.2248387103 4.7125784981 -0.4392264534 0 2.8434326368 -2.1691484486 -1.2623407446 0 2.4358592028 1.3288464936 1.198035667 0 4.5039982301 -2.5322707455 0.4012765979 0 4.4820036013 1.7530645779 0.0724053396 0 6.9428896231 -2.4922533296 0.7399272535 0 6.9164864226 1.7925477639 0.4415948868 0 8.1684935273 -0.3294742873 0.7712116426