Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization bitertanol_RR CONF58 water EM64L-G16RevC.01 3-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=Water) 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-2499999/Gau-2486.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499999/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF58/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bitertanol_RR CONF58 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 1.4067 0.9672 1.4026 1.3629 1.3395 1.4463 1.336 1.3075 1.3092 1.3477 1.5493 1.5298 1.5308 1.5329 1.5379 1.0963 1.0928 1.0927 1.0919 1.0912 1.0911 1.0899 1.0915 1.0903 1.0914 1.0924 1.389 1.3919 1.0789 1.3884 1.0808 1.3815 1.0825 1.0783 1.392 1.3968 1.4757 1.0826 1.0826 1.3963 1.3961 1.3869 1.083 1.3872 1.083 1.3886 1.0822 1.3886 1.0822 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 108.8738 120.6263 121.5658 109.5575 128.8159 102.5559 102.42 110.0251 114.1415 106.7172 109.4656 108.3202 107.9707 113.0143 111.2266 105.9587 115.8799 105.826 103.832 110.1138 105.9515 111.6121 113.3162 106.6813 109.2498 111.8905 112.8867 110.0368 107.8937 107.2727 106.566 112.4886 113.584 109.1583 108.3697 106.6292 106.1987 111.9761 110.2716 111.6326 107.4628 107.8397 107.4533 124.9773 115.397 119.6163 110.3777 123.4391 126.1814 119.5457 122.3096 118.1185 120.1468 119.5855 120.2671 115.088 121.6738 123.2374 117.7252 121.3297 120.9451 121.7091 118.3032 119.974 121.2469 118.7314 119.999 120.6988 120.8649 118.4356 120.7955 119.8118 119.382 120.7659 119.8471 119.3724 120.2451 119.6454 120.1081 120.2667 119.6319 120.0987 119.4912 120.2461 120.2627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77.4597 -54.896 -167.0952 63.4986 -173.6085 -54.7888 16.8458 -164.28 177.3728 -0.026 64.0296 -54.4302 -174.6907 -119.1167 122.4235 2.163 -0.164 179.3711 -177.3194 2.2157 0.2097 179.8996 0.2691 -179.2502 -0.3053 -179.9897 -179.9622 -49.9249 64.5134 -56.4559 73.5815 -171.9802 62.7292 -167.2335 -52.7952 -50.0315 71.9093 -169.1845 -176.2252 -54.2845 64.6217 66.2757 -171.7836 -52.8774 53.8613 -69.7046 172.007 177.6694 54.1034 -64.185 -64.6125 171.8216 53.5332 -63.3312 177.0642 57.6949 178.2391 58.6345 -60.7348 59.7864 -59.8183 -179.1876 -54.88 65.9609 -175.2493 174.2307 -64.9284 53.8614 58.6605 179.5014 -61.7089 179.6015 1.4968 0.7713 -177.3334 -178.9937 1.3049 -0.0547 -179.7561 -0.6304 -179.2804 177.5534 -1.0966 -0.8324 -179.1022 178.867 0.5972 -0.2295 178.3984 179.7689 -1.6033 0.963 179.2111 -179.0354 -0.7872 140.0575 -40.2466 -39.9442 139.7517 179.6714 -1.5253 -0.0318 178.7716 -179.599 -0.997 0.1037 178.7056 -0.0666 179.4873 -178.875 0.6788 -0.0777 179.33 -178.6862 0.7215 0.0935 -179.879 -179.4583 0.5692 -0.022 179.9506 -179.4269 0.5457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2145.0232496026 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= 1.84D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.91D-07 NBFU= 684 Berny optimization. local minimum Step number 15 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00316 0.00348 0.00405 0.00534 0.00752 0.00960 0.01095 0.01525 0.01813 0.01826 0.01926 0.02118 0.02157 0.02182 0.02201 0.02205 0.02219 0.02224 0.02231 0.02236 0.02240 0.02245 0.02249 0.02252 0.02252 0.02266 0.02282 0.02608 0.02635 0.02804 0.02869 0.04242 0.04614 0.04822 0.05067 0.05227 0.05336 0.05384 0.05471 0.05611 0.05674 0.05705 0.06003 0.06491 0.06882 0.07882 0.09359 0.15000 0.15380 0.15743 0.15791 0.15963 0.15993 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16016 0.16032 0.16060 0.16132 0.16217 0.16513 0.17468 0.18199 0.19651 0.21857 0.21999 0.22003 0.22263 0.22967 0.23309 0.23559 0.24224 0.24680 0.24878 0.25067 0.25192 0.26014 0.27551 0.29003 0.29252 0.29751 0.30420 0.33905 0.34151 0.34511 0.34552 0.34598 0.34649 0.34651 0.34672 0.34737 0.34792 0.34886 0.35064 0.35496 0.35631 0.35652 0.35683 0.35690 0.35733 0.35747 0.35771 0.36030 0.36138 0.36238 0.37231 0.39070 0.41561 0.42843 0.42897 0.43027 0.43306 0.45644 0.46529 0.46601 0.47057 0.47291 0.47483 0.47620 0.48047 0.48616 0.48904 0.51428 0.52904 0.54115 0.55012 0.57102 0.60550 0.63720 -2.64089955e-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 2.70309 1.83522 2.68466 2.62137 2.57966 2.75748 2.54154 2.49425 2.50427 2.57656 2.94807 2.90792 2.90847 2.91292 2.91023 2.06629 2.05608 2.06893 2.06634 2.06641 2.06481 2.06180 2.06696 2.06456 2.06647 2.06845 2.63474 2.63656 2.03727 2.63410 2.04337 2.62454 2.04760 2.03865 2.64806 2.65485 2.80536 2.04801 2.04791 2.65429 2.65431 2.63345 2.04864 2.63339 2.04854 2.63700 2.04930 2.63705 2.04929 2.04874 1.88849 2.08390 2.12680 1.91164 2.24363 1.79118 1.79651 1.92119 1.97465 1.85985 1.91373 1.89792 1.89430 1.96390 1.93770 1.84250 2.02490 1.86312 1.81398 1.91807 1.85922 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-0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 2.70312 1.83522 2.68464 2.62140 2.57968 2.75746 2.54153 2.49423 2.50427 2.57656 2.94807 2.90794 2.90847 2.91292 2.91023 2.06629 2.05608 2.06893 2.06634 2.06641 2.06481 2.06181 2.06697 2.06456 2.06647 2.06845 2.63473 2.63656 2.03727 2.63412 2.04336 2.62455 2.04759 2.03865 2.64806 2.65485 2.80536 2.04801 2.04792 2.65429 2.65431 2.63346 2.04864 2.63340 2.04854 2.63701 2.04930 2.63705 2.04930 2.04874 1.88849 2.08392 2.12681 1.91165 2.24360 1.79116 1.79651 1.92118 1.97468 1.85986 1.91370 1.89792 1.89429 1.96394 1.93769 1.84248 2.02492 1.86310 1.81395 1.91806 1.85922 1.94070 1.98355 1.85538 1.90832 1.94307 1.95490 1.91336 1.89163 1.88276 1.87549 1.94655 1.96523 1.90398 1.89421 1.87858 1.87189 1.94296 1.92035 1.93796 1.88566 1.88893 1.88617 2.17256 2.01465 2.09559 1.92352 2.14350 2.21616 2.08256 2.12210 2.07842 2.09389 2.07878 2.11049 2.00193 2.12584 2.15541 2.05354 2.11507 2.11457 2.12496 2.06650 2.09152 2.11580 2.07452 2.09253 2.11020 2.11061 2.06238 2.11023 2.08927 2.08352 2.11024 2.08895 2.08383 2.09985 2.08744 2.09586 2.09985 2.08759 2.09571 2.08381 2.09978 2.09959 1.45090 -0.85160 -2.80659 1.14489 -2.98231 -0.90456 0.41615 -2.75538 3.09399 -0.00074 1.15133 -0.93009 -3.02998 -2.04674 2.15502 0.05513 -0.00227 3.13718 -3.09297 0.04649 0.00355 3.14147 0.00412 -3.13522 -0.00490 3.14044 -3.11085 -0.85257 1.15905 -0.96308 1.29520 -2.97637 1.11723 -2.90768 -0.89606 -0.87118 1.24996 -2.95300 -3.05427 -0.93314 1.14709 1.16023 -3.00182 -0.92159 0.94094 -1.19349 3.01370 3.09284 0.95841 -1.11759 -1.11942 3.02933 0.95334 -1.05882 3.13442 1.04704 -3.12922 1.06402 -1.02336 1.07310 -1.01684 -3.10422 -0.99148 1.12320 -3.09024 3.02082 -1.14769 0.92206 0.98161 3.09629 -1.11715 3.10965 -0.01565 -0.00070 -3.12599 -3.10705 0.04329 0.00602 -3.12683 -0.00197 -3.12164 3.12374 0.00407 -0.00882 -3.12262 3.12386 0.01006 -0.00067 3.11870 3.13976 -0.02406 0.00608 3.11960 -3.13435 -0.02083 2.49920 -0.64221 -0.64360 2.49818 -3.14132 -0.01965 0.00009 3.12176 3.13898 -0.02211 -0.00243 3.11966 0.00183 3.13476 -3.11990 0.01302 0.00288 3.13516 -3.11927 0.01300 -0.00141 3.14057 -3.13430 0.00769 -0.00092 3.14028 -3.13316 0.00805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000653 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.277260e-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 1.4304 0.9712 1.4207 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3635 1.56 1.5388 1.5391 1.5414 1.54 1.0934 1.088 1.0948 1.0935 1.0935 1.0926 1.0911 1.0938 1.0925 1.0935 1.0946 1.3942 1.3952 1.0781 1.3939 1.0813 1.3888 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0844 1.3955 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 108.2024 119.3988 121.8565 109.529 128.5504 102.6268 102.9326 110.0759 113.1389 106.5616 109.6484 108.7427 108.5352 112.5233 111.022 105.5674 116.0179 106.7488 103.9331 109.8971 106.5257 111.1916 113.6492 106.3062 109.3388 111.3287 112.0084 109.6269 108.3826 107.8742 107.4578 111.5269 112.5991 109.09 108.5301 107.6363 107.2523 111.3231 110.0275 111.0361 108.0411 108.2285 108.0705 124.4781 115.4313 120.0685 110.2098 122.8129 126.9772 119.3221 121.5853 119.0861 119.9709 119.1046 120.9226 114.7009 121.8023 123.4963 117.6596 121.1844 121.156 121.7508 118.4023 119.835 121.2265 118.8614 119.893 120.9058 120.9284 118.1658 120.9072 119.7063 119.3768 120.9081 119.6881 119.3946 120.3127 119.6015 120.084 120.3124 119.61 120.0755 119.3936 120.3087 120.2977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 83.1469 -48.7738 -160.7886 65.5936 -170.8765 -51.8308 23.8565 -157.861 177.2631 -0.0601 65.9623 -53.2951 -173.6113 -117.264 123.4786 3.1624 -0.1222 179.7521 -177.2149 2.6594 0.2253 179.9931 0.2411 -179.6266 -0.2982 179.9384 -178.2385 -48.851 66.408 -55.1798 74.2077 -170.5333 64.0125 -166.6 -51.341 -49.9133 71.6191 -169.1923 -174.9944 -53.462 65.7265 66.4774 -171.9902 -52.8016 53.912 -68.38 172.6732 177.2069 54.9149 -64.0319 -64.1365 173.5715 54.6247 -60.6588 179.5961 59.9979 -179.2843 60.9706 -58.6275 61.4889 -58.2562 -177.8543 -56.8141 64.3488 -177.0619 173.0773 -65.7598 52.8295 56.2378 177.4007 -64.01 178.1684 -0.8966 -0.0394 -179.1044 -178.0194 2.4813 0.3447 -179.1546 -0.1138 -178.8553 178.9748 0.2333 -0.5055 -178.9127 178.9845 0.5773 -0.0374 178.6865 179.8951 -1.381 0.3482 178.7392 -179.5843 -1.1933 143.1945 -36.7937 -36.8754 143.1364 -179.9847 -1.127 0.0039 178.8616 179.8505 -1.2671 -0.138 178.7444 0.105 179.6084 -178.7564 0.747 0.1643 179.6308 -178.7213 0.7451 -0.0801 179.9417 -179.5812 0.4407 -0.0532 179.9249 -179.5172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0543190969 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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 2.724186 0.000000 2.987829 2.335406 0.000000 2.863166 2.938815 1.339503 0.000000 4.851063 4.373129 2.171827 2.240513 0.000000 2.466369 3.776200 3.146902 3.678021 4.680862 0.000000 1.406682 2.349015 2.493526 3.003107 4.504482 1.549251 0.000000 2.431126 1.402558 1.446304 2.431946 3.580568 2.616340 1.537896 0.000000 3.787393 4.236808 3.602603 4.525030 4.950368 1.529785 2.522611 2.991864 0.000000 3.009325 4.534856 3.128608 3.299118 4.004001 1.530787 2.585226 3.297931 2.498860 0.000000 2.922669 4.792779 4.572280 4.911891 6.132882 1.532862 2.473065 3.887837 2.482755 2.478083 0.000000 4.043782 1.362928 2.920368 3.560760 4.543968 4.979861 3.654707 2.402582 5.208194 5.640919 6.093850 0.000000 4.255439 3.435578 1.335967 2.185675 1.309189 3.870571 3.608425 2.509761 3.938419 3.589265 5.388253 3.659003 0.000000 5.033435 2.440767 3.147486 4.055917 4.319453 5.421365 4.364832 2.894944 5.303508 5.997099 6.697444 1.388999 3.369297 0.000000 4.714096 2.328535 4.062360 4.371296 5.545318 6.102244 4.652218 3.620977 6.481766 6.752736 7.072056 1.391865 4.852260 2.403631 0.000000 4.095868 4.062046 2.065229 1.307457 1.347674 4.510259 4.138800 3.457985 5.180907 3.780851 5.814535 4.423488 2.071025 4.603875 5.230569 0.000000 6.799146 4.164615 5.228873 5.757544 6.075302 7.685915 6.443240 5.082397 7.690774 8.236048 8.865134 2.805141 5.451206 2.428379 2.421051 6.199519 0.000000 6.327092 3.681663 4.377595 5.147300 5.162928 6.806318 5.738954 4.273478 6.632327 7.331452 8.083287 2.399797 4.404591 1.388427 2.761550 5.518159 1.391990 0.000000 6.076137 3.607549 5.074278 5.403264 6.225719 7.353196 5.955748 4.790690 7.596808 7.956690 8.389119 2.403588 5.618118 2.772138 1.381504 6.055344 1.396782 2.386994 0.000000 8.260804 5.639831 6.597132 7.083290 7.191106 9.133770 7.915039 6.534374 9.074256 9.647100 10.331152 4.280832 6.677173 3.782692 3.773074 7.388726 1.475726 2.500322 2.499728 0.000000 9.047185 6.449647 7.714205 8.163771 8.479606 10.075587 8.771272 7.494687 10.048549 10.701506 11.165132 5.138440 7.925471 4.856640 4.369752 8.579593 2.496269 3.677786 3.020069 1.396302 0.000000 9.052130 6.483035 7.015445 7.495298 7.201946 9.743772 8.650883 7.181655 9.602926 10.102774 11.048963 5.136237 6.839385 4.381536 4.845684 7.564533 2.498137 3.029216 3.678567 1.396086 2.398993 0.000000 10.415295 7.819379 8.981841 9.412008 9.579871 11.418212 10.136808 8.830917 11.347431 12.008444 12.533051 6.494918 9.097005 6.120497 5.736157 9.733298 3.772440 4.852671 4.370152 2.419958 1.386932 2.771388 0.000000 10.419633 7.847079 8.389447 8.838343 8.469844 11.126830 10.033050 8.567093 10.955284 11.478303 12.429998 6.493302 8.168386 5.751097 6.106407 8.851383 3.773686 4.381937 4.848434 2.419672 2.770807 1.387229 2.398920 0.000000 11.044184 8.440349 9.285676 9.717752 9.581080 11.902533 10.712338 9.312123 11.765833 12.368073 13.121212 7.081987 9.209704 6.502945 6.486993 9.859794 4.276956 5.143216 5.133746 2.801246 2.406653 2.407137 1.388611 1.388570 0.000000 2.007160 2.496942 3.369499 3.986672 5.461422 2.128026 1.096318 2.091223 2.738695 3.479089 2.575929 3.760218 4.447720 4.521401 4.665953 5.158514 6.499783 5.857433 5.963082 7.960983 8.690743 8.815018 10.067322 10.175114 10.746642 0.000000 3.357966 2.071323 2.047759 3.291650 3.861102 2.817561 2.160422 1.092780 2.590726 3.639831 4.124649 2.698238 2.597700 2.731363 4.048316 4.093336 5.103433 4.090334 5.056895 6.500130 7.486604 7.083728 8.789685 8.449596 9.222213 2.413158 0.000000 4.046153 4.147354 4.093901 5.113075 5.676214 2.186478 2.709281 3.140040 1.092700 3.467100 2.794615 5.065338 4.533434 5.176120 6.290522 5.901313 7.485325 6.468689 7.378400 8.853220 9.725460 9.479767 11.026618 10.811130 11.527378 2.482940 2.573780 0.000000 4.186027 4.125289 3.131117 4.209613 4.201786 2.198151 2.897652 2.803384 1.091938 2.733870 3.458699 4.880713 3.144734 4.730519 6.234154 4.673116 7.157823 5.996979 7.231573 8.485014 9.548340 8.886645 10.801775 10.222076 11.111986 3.287304 2.206496 1.766218 0.000000 4.604976 5.320048 4.522841 5.356752 5.598872 2.162171 3.467926 4.056122 1.091244 2.773475 2.656765 6.293129 4.708535 6.333381 7.572179 5.885441 8.737899 7.637271 8.680755 10.101278 11.093503 10.579770 12.377660 11.919958 12.762277 3.665175 3.650848 1.758664 1.750035 0.000000 2.704282 4.686981 3.375613 3.110880 4.205487 2.193508 2.828324 3.655982 3.470397 1.091081 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2.099222 2.155544 5.370622 5.024532 4.489111 6.156523 4.450766 6.566269 5.372984 3.144578 5.764790 5.890410 1.078806 7.039817 6.587871 6.701717 8.174269 9.268300 8.402911 10.398442 9.636302 10.571464 6.054862 5.180432 6.914069 5.674729 6.798214 4.110025 3.758308 5.228747 6.425514 7.084853 7.355116 3.784217 4.173326 5.763531 5.937072 0.000000 7.225951 4.587799 5.062451 6.029562 5.636760 7.316608 6.427906 4.956356 6.866514 7.860766 8.625663 3.379824 4.808549 2.134154 3.859430 6.273037 2.156206 1.083758 3.390133 2.729285 3.995454 2.783023 4.961124 4.048260 4.989449 6.505119 4.509601 6.637544 6.135612 7.794958 8.356889 7.223963 8.702264 9.135207 9.359688 8.566539 7.153646 4.335948 2.435068 4.942789 7.143212 0.000000 6.843194 4.486382 5.956241 6.170089 6.999842 8.285092 6.840444 5.735531 8.589481 8.849075 9.273803 3.385555 6.489230 3.871036 2.134557 6.776109 2.160023 3.389896 1.083710 2.733237 2.785602 3.999605 4.051532 4.965657 4.993703 6.823186 6.061084 8.353342 8.234228 9.679259 8.843704 8.491990 9.914626 9.318597 10.281027 9.176386 6.755897 6.731767 4.952119 2.468853 7.302443 4.297359 0.000000 8.799556 6.217602 7.755312 8.212463 8.735446 9.940157 8.563113 7.395187 9.967287 10.656277 10.924104 4.979672 8.101853 4.963432 4.042540 8.758297 2.724716 3.989642 2.779104 2.158076 1.084093 3.396551 2.144637 3.867641 3.396226 8.379139 7.439914 9.562412 9.563788 11.030686 10.801723 10.267244 11.674263 11.110457 11.901246 10.680174 8.822669 8.082202 5.935521 4.564186 9.367327 4.475314 2.338956 0.000000 8.861409 6.288259 6.516151 7.169610 6.514988 9.228934 8.288844 6.766263 8.922178 9.536034 10.605415 4.973930 6.107486 4.041858 4.952292 7.122794 2.724870 2.778851 3.992240 2.157845 3.396365 1.084040 3.867570 2.144758 3.396290 8.502137 6.522658 8.825602 8.112994 9.842885 9.906095 8.776361 10.409757 11.007379 11.353270 10.653442 8.606861 5.807945 4.530502 5.940004 7.757070 2.338645 4.478802 4.299175 0.000000 11.198324 8.579227 9.899912 10.353466 10.575496 12.248497 10.925381 9.672941 12.170298 12.901520 13.298881 7.275893 10.050914 7.026489 6.405576 10.722453 4.659830 5.813127 5.057371 3.411781 2.147328 3.868128 1.084442 3.394925 2.154156 10.773529 9.634233 11.771494 11.669343 13.207850 13.080490 12.417850 13.902338 13.522391 14.247629 13.063965 11.162599 9.945192 7.906893 6.945824 11.264943 5.944045 4.553209 2.461071 4.952004 0.000000 11.249505 8.630972 8.966177 9.554938 8.838693 11.677506 10.711339 9.201042 11.325956 11.994726 13.036286 7.272274 8.529523 6.406330 7.018110 9.443732 4.660173 5.056196 5.816315 3.411832 3.868133 2.147392 3.394859 1.084439 2.154084 10.866661 8.941970 11.174594 10.509457 12.228488 12.355103 11.219338 12.859973 13.437568 13.790694 13.038008 10.997623 8.205792 6.910452 7.922381 9.978695 4.550960 5.948695 4.952072 2.461448 4.295085 0.000000 12.265567 9.585113 10.417649 10.934019 10.636868 13.011222 11.853861 10.437297 12.768257 13.495529 14.237308 8.202193 10.244553 7.604416 7.599962 11.029032 5.388007 6.229648 6.232289 3.903477 3.402384 3.402299 2.156288 2.156193 1.084144 11.850653 10.270406 12.478105 12.086381 13.742414 13.770760 12.842174 14.435151 14.559670 15.094132 14.111809 12.109591 10.012835 8.309546 8.337547 11.544175 5.986186 5.990507 4.290831 4.290841 2.486172 2.485876 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713083 0.0908039 0.0865534 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.3475264614 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 -0.0535949874 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.9909645043 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 -0.0538823817 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2128.2991803700 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 -0.0540274922 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.0783607967 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 -0.0537253215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2128.2060769119 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 -0.0538845276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2128.1376038137 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 -0.0537829766 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.2166804033 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 -0.0539018293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2128.7911069871 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 -0.0538702304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.0088441910 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 -0.0538819113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.2708187989 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 -0.0538872339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.6037699308 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 -0.0538919923 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.8580262451 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 -0.0538969795 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.9342092802 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 -0.0539013973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.8940685733 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 -0.0539018229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39663829875 -1090.66744165306 -0.270803354304 -1090.99125304433 -0.323811391271 -1091.01872653273 -0.027473488400 -1091.02917938218 -0.010452849453 -1091.02970476188 -0.000525379697 -1091.02975603264 -0.000051270763 -1091.02975915248 -0.000003119837 -1091.02975936199 -0.000000209512 -1091.02975939403 -0.000000032038 -1091.02975939564 -0.000000001608 -1091.02975939588 -0.000000000246 -1091.02975939576 0.000000000122 -1091.02975939591 -0.000000000145 -1091.02975940 14 1.086956194248e+03 -6.828835055903e+03 2.505870769369e+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. -5.11445579e-02 1.46502963e-01 1.95665090e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 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 -0.003391434 0.000742992 -0.014076461 -0.004307718 -0.006938571 -0.009648312 0.001620689 -0.008253365 0.006961802 -0.003911732 -0.001057607 -0.018623293 0.000884961 0.014141328 0.006439857 -0.002009714 -0.000105224 0.001734999 0.002075945 -0.006948794 0.011194932 -0.006062712 -0.004270954 0.009208970 0.001064496 -0.001012256 0.006366655 -0.001788672 0.005944019 0.000259232 -0.004310414 -0.003488506 -0.001851271 0.008099255 0.001012532 0.001265538 0.002830135 -0.007275701 0.015535215 -0.002506139 0.000225697 0.006208781 -0.001087392 -0.001410886 -0.004608153 -0.002113409 0.014646980 -0.008876307 0.002641820 0.000344061 0.000198725 0.000478908 0.001251779 0.004653941 0.002129395 -0.000981590 -0.004850676 -0.002858989 -0.000454087 -0.000395194 -0.000231803 -0.004496004 -0.002994291 -0.002122653 0.004137099 0.002847937 0.003049590 -0.003102708 -0.002165178 0.001444299 0.003765996 0.002742212 0.005394975 0.000742964 0.000673787 0.000793100 0.001413584 -0.000971302 0.000375123 0.000728693 -0.002192071 0.000766130 -0.001479770 -0.000903570 0.001145502 0.001383967 -0.000696538 -0.002022117 0.000094733 0.000095377 0.000900600 -0.000532416 -0.001818069 0.002006108 -0.000219525 -0.000064865 -0.001636537 -0.000808512 0.001029119 0.000557453 0.000868058 -0.001710948 -0.001074856 0.000750178 0.001201509 0.001305621 -0.001382652 0.000252388 0.001035605 0.002498446 -0.000319862 -0.000029586 -0.001335361 -0.001059228 -0.000855032 0.000140483 -0.000659737 -0.001535967 -0.000067067 -0.000324229 -0.000191604 0.000389433 -0.000575316 0.000733930 0.000253813 0.000725705 0.000900369 -0.000073405 -0.000511405 -0.000562475 -0.000503073 -0.000502175 -0.000936344 0.000245123 0.000321887 0.001122352 -0.001013448 -0.000702930 0.000586989 0.001233351 0.000965527 0.001603946 0.000256173 0.000217287 0.018623293 0.004206602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03353549214 -1091.03354074112 -0.000005248981 -1091.03354075783 -0.000000016712 -1091.03354080805 -0.000000050220 -1091.03354080951 -0.000000001462 -1091.03354081030 -0.000000000783 -1091.03354081018 0.000000000115 -1091.03354081030 -0.000000000123 -1091.03354081033 -0.000000000027 -1091.03354081 9 1.086274614980e+03 -6.798040376520e+03 2.490882180616e+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) PT182587.300S Sat Jul 3 13:08:11 2021 2.16848246e-01 1.71447215e-01 2.04570280e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0335408 3.519E-9 6.631E-6 6.5849196,-8.3416362,1.7567166,0.3055188,-10.0893152,-3.4905574 C01 [X(C20H23N3O2)] 0.2049331 -0.4547121 2.0031367 0.000002225 -0.000012063 -0.000007652 -0.000020065 0.000003478 0.000005518 0.000012910 -0.000005445 -0.000002536 -0.000028704 -0.000000165 -0.000009932 -0.000018001 0.000004410 -0.000000979 0.000000075 0.000000856 0.000000066 -0.000003382 -0.000003761 0.000011295 0.000016520 -0.000002943 0.000000841 -0.000002807 0.000003047 0.000006101 -0.000000074 -0.000007470 -0.000003606 0.000005514 0.000003312 0.000010925 0.000015286 -0.000001384 0.000006675 0.000002676 -0.000002611 -0.000001808 -0.000016006 -0.000000909 -0.000005398 -0.000007804 -0.000005945 0.000002298 0.000029538 -0.000011973 -0.000017178 -0.000001003 0.000000983 -0.000001841 0.000008363 0.000000750 0.000002061 0.000003669 -0.000003563 -0.000000135 0.000001749 0.000000222 0.000001832 -0.000003559 -0.000002841 -0.000000532 -0.000001033 0.000005623 -0.000004973 0.000003149 -0.000000277 -0.000000404 0.000002038 0.000005905 -0.000003674 0.000000779 0.000002339 -0.000003411 0.000002525 -0.000000474 0.000007730 -0.000003404 0.000004281 0.000003922 0.000001406 0.000004114 0.000008381 0.000001891 0.000007769 0.000001636 0.000001828 0.000006438 0.000006267 -0.000002913 -0.000000036 0.000000744 -0.000000520 0.000002596 -0.000001030 -0.000002154 0.000002720 -0.000001122 -0.000001406 -0.000005319 0.000005084 -0.000000733 -0.000001407 0.000006893 -0.000001339 -0.000003632 0.000007767 -0.000001088 0.000000558 -0.000001955 0.000001430 0.000006130 -0.000004636 0.000005266 0.000006227 0.000000775 0.000001003 -0.000007199 0.000001645 -0.000003239 -0.000004881 -0.000010844 -0.000000383 0.000007231 -0.000000598 0.000000274 -0.000006666 0.000000330 -0.000001293 -0.000002554 0.000001685 -0.000000169 0.000005632 -0.000006060 0.000000018 -0.000002019 0.000000840 0.000000183 0.000007349 -0.000007245 0.000000765 0.000003567 -0.000003765 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization bitertanol_RR CONF58 water 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 CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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/water/CONF58/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 1.4304 0.9712 1.4207 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3635 1.56 1.5388 1.5391 1.5414 1.54 1.0934 1.088 1.0948 1.0935 1.0935 1.0926 1.0911 1.0938 1.0925 1.0935 1.0946 1.3942 1.3952 1.0781 1.3939 1.0813 1.3888 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0844 1.3955 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 108.2024 119.3988 121.8565 109.529 128.5504 102.6268 102.9326 110.0759 113.1389 106.5616 109.6484 108.7427 108.5352 112.5233 111.022 105.5674 116.0179 106.7488 103.9331 109.8971 106.5257 111.1916 113.6492 106.3062 109.3388 111.3287 112.0084 109.6269 108.3826 107.8742 107.4578 111.5269 112.5991 109.09 108.5301 107.6363 107.2523 111.3231 110.0275 111.0361 108.0411 108.2285 108.0705 124.4781 115.4313 120.0685 110.2098 122.8129 126.9772 119.3221 121.5853 119.0861 119.9709 119.1046 120.9226 114.7009 121.8023 123.4963 117.6596 121.1844 121.156 121.7508 118.4023 119.835 121.2265 118.8614 119.893 120.9058 120.9284 118.1658 120.9072 119.7063 119.3768 120.9081 119.6881 119.3946 120.3127 119.6015 120.084 120.3124 119.61 120.0755 119.3936 120.3087 120.2977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 83.1469 -48.7738 -160.7886 65.5936 -170.8765 -51.8308 23.8565 -157.861 177.2631 -0.0601 65.9623 -53.2951 -173.6113 -117.264 123.4786 3.1624 -0.1222 179.7521 -177.2149 2.6594 0.2253 179.9931 0.2411 -179.6266 -0.2982 179.9384 -178.2385 -48.851 66.408 -55.1798 74.2077 -170.5333 64.0125 -166.6 -51.341 -49.9133 71.6191 -169.1923 -174.9944 -53.462 65.7265 66.4774 -171.9902 -52.8016 53.912 -68.38 172.6732 177.2069 54.9149 -64.0319 -64.1365 173.5715 54.6247 -60.6588 179.5961 59.9979 -179.2843 60.9706 -58.6275 61.4889 -58.2562 -177.8543 -56.8141 64.3488 -177.0619 173.0773 -65.7598 52.8295 56.2378 177.4007 -64.01 178.1684 -0.8966 -0.0394 -179.1044 -178.0194 2.4813 0.3447 -179.1546 -0.1138 -178.8553 178.9748 0.2333 -0.5055 -178.9127 178.9845 0.5773 -0.0374 178.6865 179.8951 -1.381 0.3482 178.7392 -179.5843 -1.1933 143.1945 -36.7937 -36.8754 143.1364 -179.9847 -1.127 0.0039 178.8616 179.8505 -1.2671 -0.138 178.7444 0.105 179.6084 -178.7564 0.747 0.1643 179.6308 -178.7213 0.7451 -0.0801 179.9417 -179.5812 0.4407 -0.0532 179.9249 -179.5172 0.461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00258 0.00397 0.00412 0.00547 0.00602 0.00783 0.00871 0.00902 0.01505 0.01602 0.01726 0.01747 0.01794 0.01814 0.01832 0.02168 0.02200 0.02330 0.02370 0.02441 0.02463 0.02497 0.02619 0.02667 0.02782 0.02842 0.02861 0.02909 0.03395 0.03748 0.04309 0.04424 0.04525 0.04538 0.04571 0.04644 0.04679 0.04694 0.05177 0.05260 0.05800 0.05847 0.06603 0.06970 0.07285 0.07369 0.08729 0.10757 0.11065 0.11149 0.11494 0.11763 0.11822 0.11848 0.11900 0.11994 0.12117 0.12213 0.12344 0.12660 0.13104 0.13477 0.13990 0.14245 0.14485 0.14658 0.15382 0.16465 0.17129 0.17545 0.17952 0.18424 0.18447 0.19003 0.19081 0.19334 0.19357 0.19552 0.19602 0.20668 0.21514 0.22507 0.23077 0.24239 0.24448 0.25581 0.27010 0.27423 0.27676 0.28262 0.30143 0.30602 0.31252 0.32121 0.32791 0.32889 0.32976 0.33067 0.33137 0.33215 0.33386 0.33583 0.33939 0.34017 0.34100 0.34292 0.35414 0.35438 0.35609 0.35649 0.35722 0.35805 0.36025 0.36107 0.36147 0.36255 0.36397 0.37262 0.37597 0.38332 0.40297 0.40685 0.40738 0.41142 0.43143 0.43632 0.44393 0.45508 0.45749 0.45862 0.46420 0.48872 0.49731 0.50164 0.50297 0.56123 0.58861 Angle between quadratic step and forces= 66.23 degrees. 1 2 0.00013212 0.00000001 0.00000001 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 2.70309 1.83522 2.68466 2.62137 2.57966 2.75748 2.54154 2.49425 2.50427 2.57656 2.94807 2.90792 2.90847 2.91292 2.91023 2.06629 2.05608 2.06893 2.06634 2.06641 2.06481 2.06180 2.06696 2.06456 2.06647 2.06845 2.63474 2.63656 2.03727 2.63410 2.04337 2.62454 2.04760 2.03865 2.64806 2.65485 2.80536 2.04801 2.04791 2.65429 2.65431 2.63345 2.04864 2.63339 2.04854 2.63700 2.04930 2.63705 2.04929 2.04874 1.88849 2.08390 2.12680 1.91164 2.24363 1.79118 1.79651 1.92119 1.97465 1.85985 1.91373 1.89792 1.89430 1.96390 1.93770 1.84250 2.02490 1.86312 1.81398 1.91807 1.85922 1.94066 1.98355 1.85539 1.90832 1.94305 1.95492 1.91335 1.89163 1.88276 1.87549 1.94651 1.96523 1.90398 1.89421 1.87861 1.87191 1.94295 1.92034 1.93795 1.88567 1.88894 1.88619 2.17255 2.01466 2.09559 1.92352 2.14349 2.21617 2.08256 2.12206 2.07844 2.09389 2.07877 2.11050 2.00191 2.12585 2.15542 2.05355 2.11507 2.11457 2.12495 2.06651 2.09152 2.11580 2.07452 2.09253 2.11020 2.11060 2.06238 2.11023 2.08927 2.08352 2.11024 2.08895 2.08383 2.09985 2.08744 2.09586 2.09985 2.08759 2.09571 2.08381 2.09978 2.09959 1.45119 -0.85126 -2.80629 1.14482 -2.98236 -0.90462 0.41637 -2.75519 3.09383 -0.00105 1.15126 -0.93018 -3.03009 -2.04664 2.15511 0.05519 -0.00213 3.13727 -3.09298 0.04642 0.00393 3.14147 0.00421 -3.13508 -0.00520 3.14052 -3.11085 -0.85261 1.15904 -0.96307 1.29517 -2.97637 1.11723 -2.90772 -0.89607 -0.87115 1.24999 -2.95296 -3.05423 -0.93309 1.14714 1.16025 -3.00179 -0.92156 0.94094 -1.19346 3.01372 3.09284 0.95845 -1.11757 -1.11939 3.02939 0.95338 -1.05870 3.13454 1.04716 -3.12910 1.06414 -1.02324 1.07318 -1.01676 -3.10414 -0.99159 1.12310 -3.09031 3.02077 -1.14773 0.92205 0.98153 3.09623 -1.11718 3.10962 -0.01565 -0.00069 -3.12596 -3.10702 0.04331 0.00602 -3.12684 -0.00199 -3.12161 3.12370 0.00407 -0.00882 -3.12262 3.12387 0.01008 -0.00065 3.11867 3.13976 -0.02410 0.00608 3.11959 -3.13434 -0.02083 2.49922 -0.64217 -0.64360 2.49820 -3.14133 -0.01967 0.00007 3.12172 3.13898 -0.02211 -0.00241 3.11968 0.00183 3.13476 -3.11989 0.01304 0.00287 3.13515 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0.00000 -0.00001 0.00005 -0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00013 -0.00017 -0.00012 0.00007 0.00003 0.00004 -0.00017 -0.00013 0.00006 0.00014 0.00002 0.00006 0.00008 -0.00007 -0.00003 -0.00001 -0.00004 -0.00003 0.00004 0.00005 -0.00020 0.00001 -0.00007 -0.00008 0.00018 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00011 -0.00006 -0.00007 -0.00008 -0.00009 -0.00012 -0.00010 -0.00010 -0.00013 -0.00011 -0.00011 -0.00014 -0.00012 -0.00020 -0.00019 -0.00020 -0.00020 -0.00019 -0.00020 -0.00016 -0.00015 -0.00016 0.00010 0.00007 0.00006 0.00006 0.00003 0.00002 0.00006 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00004 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00005 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 0.00001 -0.00005 0.00003 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00000 -0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00005 -0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00013 -0.00017 -0.00012 0.00007 0.00003 0.00004 -0.00017 -0.00013 0.00006 0.00014 0.00002 0.00006 0.00008 -0.00007 -0.00003 -0.00001 -0.00004 -0.00003 0.00004 0.00005 -0.00020 0.00001 -0.00007 -0.00008 0.00018 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00011 -0.00006 -0.00007 -0.00008 -0.00009 -0.00012 -0.00010 -0.00010 -0.00013 -0.00011 -0.00011 -0.00014 -0.00012 -0.00020 -0.00019 -0.00020 -0.00020 -0.00019 -0.00020 -0.00016 -0.00015 -0.00016 0.00010 0.00007 0.00006 0.00006 0.00003 0.00002 0.00006 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00004 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00005 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 2.70313 1.83523 2.68461 2.62140 2.57968 2.75746 2.54154 2.49424 2.50427 2.57656 2.94807 2.90794 2.90847 2.91291 2.91025 2.06628 2.05609 2.06893 2.06634 2.06641 2.06481 2.06181 2.06697 2.06457 2.06648 2.06845 2.63472 2.63656 2.03727 2.63412 2.04336 2.62455 2.04759 2.03865 2.64805 2.65486 2.80537 2.04801 2.04792 2.65429 2.65431 2.63346 2.04864 2.63340 2.04854 2.63701 2.04930 2.63705 2.04929 2.04874 1.88848 2.08393 2.12679 1.91165 2.24362 1.79116 1.79650 1.92118 1.97468 1.85986 1.91370 1.89793 1.89429 1.96392 1.93768 1.84248 2.02493 1.86312 1.81395 1.91806 1.85920 1.94071 1.98354 1.85539 1.90831 1.94307 1.95489 1.91336 1.89163 1.88276 1.87548 1.94656 1.96522 1.90398 1.89420 1.87857 1.87189 1.94296 1.92035 1.93798 1.88566 1.88892 1.88617 2.17255 2.01465 2.09560 1.92352 2.14350 2.21616 2.08256 2.12211 2.07841 2.09389 2.07878 2.11048 2.00193 2.12584 2.15541 2.05355 2.11507 2.11457 2.12495 2.06650 2.09152 2.11580 2.07452 2.09253 2.11019 2.11061 2.06239 2.11023 2.08926 2.08353 2.11024 2.08895 2.08383 2.09985 2.08744 2.09586 2.09985 2.08759 2.09571 2.08382 2.09978 2.09959 1.45106 -0.85144 -2.80641 1.14489 -2.98233 -0.90458 0.41621 -2.75533 3.09389 -0.00091 1.15128 -0.93011 -3.03001 -2.04672 2.15508 0.05518 -0.00218 3.13723 -3.09294 0.04647 0.00373 3.14148 0.00414 -3.13516 -0.00503 3.14048 -3.11088 -0.85262 1.15901 -0.96312 1.29514 -2.97641 1.11719 -2.90773 -0.89610 -0.87122 1.24992 -2.95305 -3.05431 -0.93318 1.14704 1.16019 -3.00186 -0.92164 0.94085 -1.19358 3.01361 3.09275 0.95832 -1.11767 -1.11951 3.02925 0.95326 -1.05889 3.13435 1.04696 -3.12930 1.06395 -1.02344 1.07302 -1.01691 -3.10431 -0.99149 1.12317 -3.09026 3.02083 -1.14769 0.92207 0.98160 3.09626 -1.11717 3.10965 -0.01565 -0.00070 -3.12600 -3.10705 0.04330 0.00602 -3.12681 -0.00197 -3.12164 3.12374 0.00407 -0.00882 -3.12262 3.12385 0.01006 -0.00066 3.11870 3.13977 -0.02405 0.00608 3.11959 -3.13435 -0.02084 2.49920 -0.64220 -0.64359 2.49819 -3.14131 -0.01964 0.00010 3.12177 3.13897 -0.02212 -0.00244 3.11966 0.00183 3.13476 -3.11991 0.01302 0.00288 3.13516 -3.11927 0.01300 -0.00141 3.14057 -3.13430 0.00768 -0.00092 3.14029 -3.13315 0.00805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000608 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.487951e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4304 0.9712 1.4207 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3635 1.56 1.5388 1.5391 1.5414 1.54 1.0934 1.088 1.0948 1.0935 1.0935 1.0926 1.0911 1.0938 1.0925 1.0935 1.0946 1.3942 1.3952 1.0781 1.3939 1.0813 1.3888 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0844 1.3955 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 108.2024 119.3988 121.8565 109.529 128.5504 102.6268 102.9326 110.0759 113.1389 106.5616 109.6484 108.7427 108.5352 112.5233 111.022 105.5674 116.0179 106.7488 103.9331 109.8971 106.5257 111.1916 113.6492 106.3062 109.3388 111.3287 112.0084 109.6269 108.3826 107.8742 107.4578 111.5269 112.5991 109.09 108.5301 107.6363 107.2523 111.3231 110.0275 111.0361 108.0411 108.2285 108.0705 124.4781 115.4313 120.0685 110.2098 122.8129 126.9772 119.3221 121.5853 119.0861 119.9709 119.1046 120.9226 114.7009 121.8023 123.4963 117.6596 121.1844 121.156 121.7508 118.4023 119.835 121.2265 118.8614 119.893 120.9058 120.9284 118.1658 120.9072 119.7063 119.3768 120.9081 119.6881 119.3946 120.3127 119.6015 120.084 120.3124 119.61 120.0755 119.3936 120.3087 120.2977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 83.1469 -48.7738 -160.7886 65.5936 -170.8765 -51.8308 23.8565 -157.861 177.2631 -0.0601 65.9623 -53.2951 -173.6113 -117.264 123.4786 3.1624 -0.1222 179.7521 -177.2149 2.6594 0.2253 179.9931 0.2411 -179.6266 -0.2982 179.9384 -178.2385 -48.851 66.408 -55.1798 74.2077 -170.5333 64.0125 -166.6 -51.341 -49.9133 71.6191 -169.1923 -174.9944 -53.462 65.7265 66.4774 -171.9902 -52.8016 53.912 -68.38 172.6732 177.2069 54.9149 -64.0319 -64.1365 173.5715 54.6247 -60.6588 179.5961 59.9979 -179.2843 60.9706 -58.6275 61.4889 -58.2562 -177.8543 -56.8141 64.3488 -177.0619 173.0773 -65.7598 52.8295 56.2378 177.4007 -64.01 178.1684 -0.8966 -0.0394 -179.1044 -178.0194 2.4813 0.3447 -179.1546 -0.1138 -178.8553 178.9748 0.2333 -0.5055 -178.9127 178.9845 0.5773 -0.0374 178.6865 179.8951 -1.381 0.3482 178.7392 -179.5843 -1.1933 143.1945 -36.7937 -36.8754 143.1364 -179.9847 -1.127 0.0039 178.8616 179.8505 -1.2671 -0.138 178.7444 0.105 179.6084 -178.7564 0.747 0.1643 179.6308 -178.7213 0.7451 -0.0801 179.9417 -179.5812 0.4407 -0.0532 179.9249 -179.5172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2129.8940685733 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 -0.0539018229 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.772201 0.000000 2.997646 2.357660 0.000000 2.865322 2.993258 1.365096 0.000000 4.873790 4.406362 2.190069 2.259469 0.000000 2.487860 3.810535 3.179259 3.719191 4.740104 0.000000 1.430415 2.373733 2.510737 3.033956 4.544165 1.560050 0.000000 2.449128 1.420661 1.459196 2.468889 3.611009 2.629292 1.540026 0.000000 3.821244 4.262435 3.626253 4.563177 4.995303 1.538807 2.539640 3.001743 0.000000 2.995417 4.564584 3.149330 3.314951 4.059296 1.539097 2.586431 3.304551 2.515843 0.000000 2.950780 4.825886 4.610586 4.958301 6.203581 1.541449 2.486109 3.902826 2.503662 2.500644 0.000000 4.123965 1.387171 2.953563 3.653394 4.578280 5.013735 3.689668 2.424313 5.209279 5.680490 6.130723 0.000000 4.277524 3.451270 1.344926 2.213544 1.325201 3.919668 3.637480 2.526690 3.972897 3.637785 5.445865 3.660662 0.000000 5.105550 2.461272 3.260069 4.250404 4.484441 5.416960 4.367456 2.917145 5.235671 6.044456 6.675807 1.394245 3.467516 0.000000 4.803943 2.352248 4.028687 4.373695 5.470265 6.154365 4.708460 3.634679 6.511435 6.775901 7.149266 1.395207 4.773166 2.416570 0.000000 4.113304 4.116931 2.096036 1.319899 1.363455 4.568821 4.183190 3.501244 5.230273 3.822058 5.882290 4.506100 2.103315 4.819372 5.201366 0.000000 6.901207 4.197920 5.274741 5.885835 6.120717 7.710206 6.480340 5.107184 7.656115 8.279284 8.892678 2.814192 5.447835 2.441783 2.434271 6.319854 0.000000 6.414034 3.708694 4.476031 5.341918 5.314794 6.804541 5.750694 4.296925 6.557587 7.380351 8.066902 2.406319 4.478529 1.393905 2.775926 5.734561 1.401290 0.000000 6.177065 3.638303 5.061986 5.442688 6.168454 7.399687 6.010686 4.810067 7.606942 7.986112 8.457641 2.410711 5.548280 2.787598 1.388849 6.061064 1.404887 2.401060 0.000000 8.376082 5.682067 6.652944 7.227562 7.246690 9.160711 7.958961 6.566350 9.032900 9.697683 10.360885 4.298718 6.679874 3.802474 3.796189 7.526541 1.484530 2.514306 2.517060 0.000000 9.155887 6.496826 7.761214 8.263495 8.504565 10.133968 8.835729 7.546031 10.069035 10.761907 11.228600 5.164447 7.928260 4.896427 4.389717 8.662420 2.513701 3.714441 3.030038 1.404589 0.000000 9.191473 6.535142 7.096456 7.706298 7.309365 9.747896 8.687154 7.207039 9.498928 10.156414 11.053818 5.161524 6.855807 4.392276 4.887820 7.784367 2.513989 3.028577 3.717423 1.404598 2.410035 0.000000 10.535833 7.873703 9.038259 9.530208 9.616637 11.475639 10.204581 8.885604 11.356720 12.073799 12.595173 6.527279 9.105261 6.162147 5.766891 9.835926 3.795930 4.889719 4.392918 2.434276 1.393561 2.783722 0.000000 10.566965 7.905330 8.474623 9.052039 8.578595 11.136011 10.076111 8.599530 10.853992 11.537504 12.439345 6.524943 8.188825 5.769375 6.154764 9.073118 3.796100 4.391038 4.892728 2.434268 2.783732 1.393532 2.409578 0.000000 11.184325 8.501048 9.360663 9.889399 9.656496 11.938354 10.771482 9.359488 11.719849 12.434177 13.159085 7.118050 9.227065 6.536498 6.531700 10.026598 4.303863 5.170047 5.172669 2.819333 2.419143 2.419134 1.395442 1.395465 0.000000 2.020194 2.499473 3.384185 4.008872 5.500309 2.147673 1.093434 2.092419 2.783897 3.488968 2.589130 3.771333 4.478389 4.471287 4.728142 5.196735 6.508534 5.819513 6.015301 7.974422 8.740554 8.804251 10.116700 10.171437 10.772109 0.000000 3.376318 2.078368 2.050512 3.319265 3.880976 2.821463 2.159919 1.088032 2.592677 3.640552 4.132944 2.683088 2.603499 2.676786 4.047845 4.126321 5.076277 4.041274 5.048923 6.476008 7.513894 7.016341 8.812422 8.391873 9.207437 2.430352 0.000000 4.080272 4.151834 4.103233 5.142407 5.706826 2.189091 2.715862 3.134063 1.094832 3.480092 2.810461 5.036808 4.550307 5.044665 6.315463 5.940500 7.411782 6.331656 7.375434 8.769818 9.720868 9.315457 11.006533 10.649472 11.435177 2.524656 2.562991 0.000000 4.196914 4.138780 3.133225 4.223686 4.222688 2.196515 2.899753 2.801365 1.093459 2.731418 3.473003 4.867017 3.158999 4.671008 6.229014 4.696085 7.109306 5.926695 7.210272 8.430521 9.556531 8.767624 10.799131 10.107275 11.054072 3.322654 2.204955 1.774649 0.000000 4.634148 5.348070 4.551583 5.396032 5.653325 2.166579 3.483401 4.068863 1.093496 2.794337 2.672155 6.296769 4.752959 6.267394 7.603659 5.939018 8.700639 7.559893 8.691013 10.054217 11.111983 10.462754 12.382524 11.802879 12.705198 3.707287 3.657525 1.768981 1.763181 0.000000 2.655264 4.703308 3.392084 3.120190 4.271031 2.190172 2.809179 3.650169 3.480653 1.092649 2.788931 5.882419 4.071030 6.449052 6.812353 3.685613 8.523623 7.770321 8.072095 9.954157 10.961334 10.479017 12.287664 11.859749 12.705457 3.753890 4.246630 4.339370 3.743762 3.802305 0.000000 3.455290 4.439186 2.563277 2.826223 3.063797 2.202234 2.935964 3.117283 2.750680 1.091059 3.474319 5.357942 2.728194 5.554201 6.492957 3.052152 7.765947 6.817287 7.597308 9.128849 10.272328 9.467253 11.539404 10.829182 11.798555 3.925819 3.371266 3.751937 2.512305 3.129965 1.772576 0.000000 3.957620 5.596490 4.155150 4.340971 4.796043 2.160173 3.516696 4.297437 2.772249 1.093789 2.674361 6.699657 4.448542 6.971436 7.835494 4.683394 9.265225 8.298784 9.031382 10.668103 11.759052 11.073399 13.059385 12.445651 13.381076 4.281944 4.478137 3.792416 3.080466 2.603897 1.764777 1.759163 0.000000 2.621956 4.995302 4.845779 4.903802 6.426469 2.189611 2.731476 4.242236 3.470643 2.764506 1.092518 6.364578 5.816856 7.094518 7.230021 5.877235 9.175002 8.479169 8.589464 10.658303 11.471223 11.414950 12.854043 12.803764 13.475993 2.919005 4.711913 3.805398 4.339996 3.698474 2.606238 3.800624 3.028884 0.000000 3.949666 5.804864 5.319404 5.673670 6.662712 2.174034 3.454954 4.757740 2.745184 2.718909 1.093530 7.068489 5.973780 7.496281 8.148868 6.441106 9.789743 8.882038 9.433031 11.243428 12.162488 11.862514 13.514764 13.245153 14.021734 3.612353 4.863279 3.185464 3.717666 2.456527 3.119753 3.706475 2.430353 1.769010 0.000000 3.319822 4.830666 5.084582 5.576569 6.875030 2.187565 2.722460 4.097736 2.741567 3.467941 1.094575 6.098968 5.970901 6.644430 7.086323 6.601808 8.808879 8.007171 8.371662 10.261338 11.045613 11.027353 12.410774 12.394056 13.039238 2.359398 4.206801 2.602434 3.786410 2.977595 3.802008 4.341444 3.685862 1.771955 1.771005 0.000000 0.971154 2.923518 2.568046 2.067405 4.180894 2.836506 1.963950 2.529112 4.162169 2.863015 3.548485 4.140063 3.804535 5.088360 4.780169 3.268880 6.812901 6.347949 6.105317 8.260264 9.104928 8.992492 10.459534 10.362233 11.036664 2.811673 3.545151 4.599256 4.340674 4.958269 2.357353 3.111203 3.889091 3.199336 4.429042 4.102470 0.000000 4.934290 3.802500 2.131317 3.240069 2.153391 4.176073 4.028013 2.848620 3.816578 4.098249 5.711386 3.843058 1.078079 3.281812 5.073655 3.160625 5.382339 4.218604 5.718836 6.543352 7.839080 6.613014 8.970523 7.921649 9.013725 4.708375 2.484851 4.285940 2.834916 4.550158 4.741248 3.207543 4.778183 6.255016 6.167954 6.126891 4.618894 0.000000 5.084828 2.754897 3.031173 4.246724 4.189283 4.891060 4.106893 2.679145 4.467265 5.519744 6.211992 2.166194 3.015513 1.081303 3.406500 4.737894 3.409358 2.139530 3.868553 4.653297 5.807152 5.042158 7.011331 6.391639 7.268353 4.252478 2.084045 4.304396 3.800325 5.440054 6.083026 4.989528 6.351182 6.765789 6.926750 6.206975 5.096596 2.559265 0.000000 4.479014 2.536905 4.332468 4.411570 5.877803 6.210916 4.685546 3.901593 6.794077 6.819719 7.045829 2.142737 5.277414 3.391946 1.083541 5.361921 3.419137 3.859329 2.156296 4.671764 5.071088 5.820374 6.422779 7.029816 7.294692 4.683451 4.524781 6.621182 6.650570 7.876430 6.699636 6.663987 7.897974 6.970670 8.091750 6.986309 4.478247 5.732142 4.296941 0.000000 4.716939 4.995570 3.136861 2.099222 2.155544 5.370622 5.024532 4.489111 6.156523 4.450766 6.566269 5.372984 3.144578 5.764790 5.890410 1.078806 7.039817 6.587871 6.701717 8.174269 9.268300 8.402911 10.398442 9.636302 10.571464 6.054862 5.180432 6.914069 5.674729 6.798214 4.110025 3.758308 5.228747 6.425514 7.084853 7.355116 3.784217 4.173326 5.763531 5.937072 0.000000 7.225951 4.587799 5.062451 6.029562 5.636760 7.316608 6.427906 4.956356 6.866514 7.860766 8.625663 3.379824 4.808549 2.134154 3.859430 6.273037 2.156206 1.083758 3.390133 2.729285 3.995454 2.783023 4.961124 4.048260 4.989449 6.505119 4.509601 6.637544 6.135612 7.794958 8.356889 7.223963 8.702264 9.135207 9.359688 8.566539 7.153646 4.335948 2.435068 4.942789 7.143212 0.000000 6.843194 4.486382 5.956241 6.170089 6.999842 8.285092 6.840444 5.735531 8.589481 8.849075 9.273803 3.385555 6.489230 3.871036 2.134557 6.776109 2.160023 3.389896 1.083710 2.733237 2.785602 3.999605 4.051532 4.965657 4.993703 6.823186 6.061084 8.353342 8.234228 9.679259 8.843704 8.491990 9.914626 9.318597 10.281027 9.176386 6.755897 6.731767 4.952119 2.468853 7.302443 4.297359 0.000000 8.799556 6.217602 7.755312 8.212463 8.735446 9.940157 8.563113 7.395187 9.967287 10.656277 10.924104 4.979672 8.101853 4.963432 4.042540 8.758297 2.724716 3.989642 2.779104 2.158076 1.084093 3.396551 2.144637 3.867641 3.396226 8.379139 7.439914 9.562412 9.563788 11.030686 10.801723 10.267244 11.674263 11.110457 11.901246 10.680174 8.822669 8.082202 5.935521 4.564186 9.367327 4.475314 2.338956 0.000000 8.861409 6.288259 6.516151 7.169610 6.514988 9.228934 8.288844 6.766263 8.922178 9.536034 10.605415 4.973930 6.107486 4.041858 4.952292 7.122794 2.724870 2.778851 3.992240 2.157845 3.396365 1.084040 3.867570 2.144758 3.396290 8.502137 6.522658 8.825602 8.112994 9.842885 9.906095 8.776361 10.409757 11.007379 11.353270 10.653442 8.606861 5.807945 4.530502 5.940004 7.757070 2.338645 4.478802 4.299175 0.000000 11.198324 8.579227 9.899912 10.353466 10.575496 12.248497 10.925381 9.672941 12.170298 12.901520 13.298881 7.275893 10.050914 7.026489 6.405576 10.722453 4.659830 5.813127 5.057371 3.411781 2.147328 3.868128 1.084442 3.394925 2.154156 10.773529 9.634233 11.771494 11.669343 13.207850 13.080490 12.417850 13.902338 13.522391 14.247629 13.063965 11.162599 9.945192 7.906893 6.945824 11.264943 5.944045 4.553209 2.461071 4.952004 0.000000 11.249505 8.630972 8.966177 9.554938 8.838693 11.677506 10.711339 9.201042 11.325956 11.994726 13.036286 7.272274 8.529523 6.406330 7.018110 9.443732 4.660173 5.056196 5.816315 3.411832 3.868133 2.147392 3.394859 1.084439 2.154084 10.866661 8.941970 11.174594 10.509457 12.228488 12.355103 11.219338 12.859973 13.437568 13.790694 13.038008 10.997623 8.205792 6.910452 7.922381 9.978695 4.550960 5.948695 4.952072 2.461448 4.295085 0.000000 12.265567 9.585113 10.417649 10.934019 10.636868 13.011222 11.853861 10.437297 12.768257 13.495529 14.237308 8.202193 10.244553 7.604416 7.599962 11.029032 5.388007 6.229648 6.232289 3.903477 3.402384 3.402299 2.156288 2.156193 1.084144 11.850653 10.270406 12.478105 12.086381 13.742414 13.770760 12.842174 14.435151 14.559670 15.094132 14.111809 12.109591 10.012835 8.309546 8.337547 11.544175 5.986186 5.990507 4.290831 4.290841 2.486172 2.485876 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713083 0.0908039 0.0865534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354081034 -1091.03354081 1 1.086274615058e+03 -6.798040375816e+03 2.490882179834e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14949 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= 3.55D+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= 4.37D+01 1.14D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.21D-01 7.28D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.48D-03 3.99D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.09D-06 1.18D-04. 131 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.18D-09 7.74D-06. 44 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 7.43D-12 1.66D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 8.96D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 898 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.394 15.518 355.072 9.810 42.495 338.399 459.152 16.540 375.536 10.706 53.157 361.389 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT167822.500S Sat Jul 3 16:07:10 2021 2.16848460e-01 1.71447714e-01 2.04570303e+00 4.67394013e+02 1.55179330e+01 3.55071790e+02 9.81049547e+00 4.24949038e+01 3.38399229e+02 -0.0009 0.0003 0.0009 5.1158 5.3860 8.3880 16.2251 28.4980 48.1451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6338 28.3857 48.0967 55.6952 62.9606 80.4556 87.6251 105.5223 121.9125 136.6621 164.3778 187.2534 214.6976 230.3880 250.2292 269.8806 293.4666 297.6712 318.3160 324.0720 334.3419 342.5612 380.2919 394.6863 405.7704 415.3007 416.7891 431.9752 452.3771 469.2449 517.9006 540.2213 545.0363 576.2577 602.4281 629.9660 636.8905 652.0536 678.6045 711.2716 716.1205 723.3455 738.9631 778.7247 780.1001 818.2373 840.1703 855.1395 860.0170 861.1679 890.9415 901.6539 919.0571 936.6583 938.9353 944.9103 947.8721 972.8082 973.3327 984.6859 989.8977 996.2891 1009.1955 1010.1007 1013.8038 1018.8521 1038.1140 1041.9560 1049.1907 1062.5831 1070.1217 1105.2158 1106.0992 1137.7399 1149.9075 1179.3201 1203.3398 1209.0972 1214.1567 1223.0053 1225.1155 1238.6671 1247.9984 1267.1661 1296.2983 1299.0056 1304.6333 1311.6747 1323.6875 1344.4240 1356.9582 1362.8543 1366.3677 1395.8323 1401.6268 1411.6586 1420.5054 1425.8944 1435.2391 1441.0875 1467.2674 1474.4798 1475.7427 1479.2862 1482.5500 1499.2467 1502.0853 1511.4034 1515.8491 1540.0904 1545.5942 1602.9420 1618.9292 1635.8112 1642.1210 3017.3696 3022.0486 3035.3621 3062.4642 3082.2144 3085.2004 3087.5329 3091.1344 3098.4790 3115.3539 3136.4980 3164.8565 3170.2872 3177.8916 3180.8015 3182.7958 3186.1787 3193.0526 3196.0358 3216.6212 3264.7699 3276.5443 3663.6816 5.4989 4.3510 4.4711 3.3837 5.4150 4.2172 4.1214 5.0767 4.7785 5.3648 5.7869 5.2604 4.1312 5.0586 1.0846 1.8813 1.8771 3.1437 2.1831 2.1545 2.2435 5.2616 2.2190 5.4564 2.3421 4.5990 2.9222 3.0982 1.1547 2.5676 3.2478 3.9554 3.2143 2.9557 5.6862 6.4362 4.4840 6.4441 3.1027 1.6884 5.6586 5.6846 3.4955 2.2643 3.6914 4.0229 1.2890 2.9889 1.2959 1.8633 1.4593 3.3707 1.4083 1.4662 5.3829 1.7750 1.7281 1.2656 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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 3-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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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/water/CONF58/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bitertanol_RR CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 2129.8940685733 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 -0.0539018229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772201 0.000000 2.997646 2.357660 0.000000 2.865322 2.993258 1.365096 0.000000 4.873790 4.406362 2.190069 2.259469 0.000000 2.487860 3.810535 3.179259 3.719191 4.740104 0.000000 1.430415 2.373733 2.510737 3.033956 4.544165 1.560050 0.000000 2.449128 1.420661 1.459196 2.468889 3.611009 2.629292 1.540026 0.000000 3.821244 4.262435 3.626253 4.563177 4.995303 1.538807 2.539640 3.001743 0.000000 2.995417 4.564584 3.149330 3.314951 4.059296 1.539097 2.586431 3.304551 2.515843 0.000000 2.950780 4.825886 4.610586 4.958301 6.203581 1.541449 2.486109 3.902826 2.503662 2.500644 0.000000 4.123965 1.387171 2.953563 3.653394 4.578280 5.013735 3.689668 2.424313 5.209279 5.680490 6.130723 0.000000 4.277524 3.451270 1.344926 2.213544 1.325201 3.919668 3.637480 2.526690 3.972897 3.637785 5.445865 3.660662 0.000000 5.105550 2.461272 3.260069 4.250404 4.484441 5.416960 4.367456 2.917145 5.235671 6.044456 6.675807 1.394245 3.467516 0.000000 4.803943 2.352248 4.028687 4.373695 5.470265 6.154365 4.708460 3.634679 6.511435 6.775901 7.149266 1.395207 4.773166 2.416570 0.000000 4.113304 4.116931 2.096036 1.319899 1.363455 4.568821 4.183190 3.501244 5.230273 3.822058 5.882290 4.506100 2.103315 4.819372 5.201366 0.000000 6.901207 4.197920 5.274741 5.885835 6.120717 7.710206 6.480340 5.107184 7.656115 8.279284 8.892678 2.814192 5.447835 2.441783 2.434271 6.319854 0.000000 6.414034 3.708694 4.476031 5.341918 5.314794 6.804541 5.750694 4.296925 6.557587 7.380351 8.066902 2.406319 4.478529 1.393905 2.775926 5.734561 1.401290 0.000000 6.177065 3.638303 5.061986 5.442688 6.168454 7.399687 6.010686 4.810067 7.606942 7.986112 8.457641 2.410711 5.548280 2.787598 1.388849 6.061064 1.404887 2.401060 0.000000 8.376082 5.682067 6.652944 7.227562 7.246690 9.160711 7.958961 6.566350 9.032900 9.697683 10.360885 4.298718 6.679874 3.802474 3.796189 7.526541 1.484530 2.514306 2.517060 0.000000 9.155887 6.496826 7.761214 8.263495 8.504565 10.133968 8.835729 7.546031 10.069035 10.761907 11.228600 5.164447 7.928260 4.896427 4.389717 8.662420 2.513701 3.714441 3.030038 1.404589 0.000000 9.191473 6.535142 7.096456 7.706298 7.309365 9.747896 8.687154 7.207039 9.498928 10.156414 11.053818 5.161524 6.855807 4.392276 4.887820 7.784367 2.513989 3.028577 3.717423 1.404598 2.410035 0.000000 10.535833 7.873703 9.038259 9.530208 9.616637 11.475639 10.204581 8.885604 11.356720 12.073799 12.595173 6.527279 9.105261 6.162147 5.766891 9.835926 3.795930 4.889719 4.392918 2.434276 1.393561 2.783722 0.000000 10.566965 7.905330 8.474623 9.052039 8.578595 11.136011 10.076111 8.599530 10.853992 11.537504 12.439345 6.524943 8.188825 5.769375 6.154764 9.073118 3.796100 4.391038 4.892728 2.434268 2.783732 1.393532 2.409578 0.000000 11.184325 8.501048 9.360663 9.889399 9.656496 11.938354 10.771482 9.359488 11.719849 12.434177 13.159085 7.118050 9.227065 6.536498 6.531700 10.026598 4.303863 5.170047 5.172669 2.819333 2.419143 2.419134 1.395442 1.395465 0.000000 2.020194 2.499473 3.384185 4.008872 5.500309 2.147673 1.093434 2.092419 2.783897 3.488968 2.589130 3.771333 4.478389 4.471287 4.728142 5.196735 6.508534 5.819513 6.015301 7.974422 8.740554 8.804251 10.116700 10.171437 10.772109 0.000000 3.376318 2.078368 2.050512 3.319265 3.880976 2.821463 2.159919 1.088032 2.592677 3.640552 4.132944 2.683088 2.603499 2.676786 4.047845 4.126321 5.076277 4.041274 5.048923 6.476008 7.513894 7.016341 8.812422 8.391873 9.207437 2.430352 0.000000 4.080272 4.151834 4.103233 5.142407 5.706826 2.189091 2.715862 3.134063 1.094832 3.480092 2.810461 5.036808 4.550307 5.044665 6.315463 5.940500 7.411782 6.331656 7.375434 8.769818 9.720868 9.315457 11.006533 10.649472 11.435177 2.524656 2.562991 0.000000 4.196914 4.138780 3.133225 4.223686 4.222688 2.196515 2.899753 2.801365 1.093459 2.731418 3.473003 4.867017 3.158999 4.671008 6.229014 4.696085 7.109306 5.926695 7.210272 8.430521 9.556531 8.767624 10.799131 10.107275 11.054072 3.322654 2.204955 1.774649 0.000000 4.634148 5.348070 4.551583 5.396032 5.653325 2.166579 3.483401 4.068863 1.093496 2.794337 2.672155 6.296769 4.752959 6.267394 7.603659 5.939018 8.700639 7.559893 8.691013 10.054217 11.111983 10.462754 12.382524 11.802879 12.705198 3.707287 3.657525 1.768981 1.763181 0.000000 2.655264 4.703308 3.392084 3.120190 4.271031 2.190172 2.809179 3.650169 3.480653 1.092649 2.788931 5.882419 4.071030 6.449052 6.812353 3.685613 8.523623 7.770321 8.072095 9.954157 10.961334 10.479017 12.287664 11.859749 12.705457 3.753890 4.246630 4.339370 3.743762 3.802305 0.000000 3.455290 4.439186 2.563277 2.826223 3.063797 2.202234 2.935964 3.117283 2.750680 1.091059 3.474319 5.357942 2.728194 5.554201 6.492957 3.052152 7.765947 6.817287 7.597308 9.128849 10.272328 9.467253 11.539404 10.829182 11.798555 3.925819 3.371266 3.751937 2.512305 3.129965 1.772576 0.000000 3.957620 5.596490 4.155150 4.340971 4.796043 2.160173 3.516696 4.297437 2.772249 1.093789 2.674361 6.699657 4.448542 6.971436 7.835494 4.683394 9.265225 8.298784 9.031382 10.668103 11.759052 11.073399 13.059385 12.445651 13.381076 4.281944 4.478137 3.792416 3.080466 2.603897 1.764777 1.759163 0.000000 2.621956 4.995302 4.845779 4.903802 6.426469 2.189611 2.731476 4.242236 3.470643 2.764506 1.092518 6.364578 5.816856 7.094518 7.230021 5.877235 9.175002 8.479169 8.589464 10.658303 11.471223 11.414950 12.854043 12.803764 13.475993 2.919005 4.711913 3.805398 4.339996 3.698474 2.606238 3.800624 3.028884 0.000000 3.949666 5.804864 5.319404 5.673670 6.662712 2.174034 3.454954 4.757740 2.745184 2.718909 1.093530 7.068489 5.973780 7.496281 8.148868 6.441106 9.789743 8.882038 9.433031 11.243428 12.162488 11.862514 13.514764 13.245153 14.021734 3.612353 4.863279 3.185464 3.717666 2.456527 3.119753 3.706475 2.430353 1.769010 0.000000 3.319822 4.830666 5.084582 5.576569 6.875030 2.187565 2.722460 4.097736 2.741567 3.467941 1.094575 6.098968 5.970901 6.644430 7.086323 6.601808 8.808879 8.007171 8.371662 10.261338 11.045613 11.027353 12.410774 12.394056 13.039238 2.359398 4.206801 2.602434 3.786410 2.977595 3.802008 4.341444 3.685862 1.771955 1.771005 0.000000 0.971154 2.923518 2.568046 2.067405 4.180894 2.836506 1.963950 2.529112 4.162169 2.863015 3.548485 4.140063 3.804535 5.088360 4.780169 3.268880 6.812901 6.347949 6.105317 8.260264 9.104928 8.992492 10.459534 10.362233 11.036664 2.811673 3.545151 4.599256 4.340674 4.958269 2.357353 3.111203 3.889091 3.199336 4.429042 4.102470 0.000000 4.934290 3.802500 2.131317 3.240069 2.153391 4.176073 4.028013 2.848620 3.816578 4.098249 5.711386 3.843058 1.078079 3.281812 5.073655 3.160625 5.382339 4.218604 5.718836 6.543352 7.839080 6.613014 8.970523 7.921649 9.013725 4.708375 2.484851 4.285940 2.834916 4.550158 4.741248 3.207543 4.778183 6.255016 6.167954 6.126891 4.618894 0.000000 5.084828 2.754897 3.031173 4.246724 4.189283 4.891060 4.106893 2.679145 4.467265 5.519744 6.211992 2.166194 3.015513 1.081303 3.406500 4.737894 3.409358 2.139530 3.868553 4.653297 5.807152 5.042158 7.011331 6.391639 7.268353 4.252478 2.084045 4.304396 3.800325 5.440054 6.083026 4.989528 6.351182 6.765789 6.926750 6.206975 5.096596 2.559265 0.000000 4.479014 2.536905 4.332468 4.411570 5.877803 6.210916 4.685546 3.901593 6.794077 6.819719 7.045829 2.142737 5.277414 3.391946 1.083541 5.361921 3.419137 3.859329 2.156296 4.671764 5.071088 5.820374 6.422779 7.029816 7.294692 4.683451 4.524781 6.621182 6.650570 7.876430 6.699636 6.663987 7.897974 6.970670 8.091750 6.986309 4.478247 5.732142 4.296941 0.000000 4.716939 4.995570 3.136861 2.099222 2.155544 5.370622 5.024532 4.489111 6.156523 4.450766 6.566269 5.372984 3.144578 5.764790 5.890410 1.078806 7.039817 6.587871 6.701717 8.174269 9.268300 8.402911 10.398442 9.636302 10.571464 6.054862 5.180432 6.914069 5.674729 6.798214 4.110025 3.758308 5.228747 6.425514 7.084853 7.355116 3.784217 4.173326 5.763531 5.937072 0.000000 7.225951 4.587799 5.062451 6.029562 5.636760 7.316608 6.427906 4.956356 6.866514 7.860766 8.625663 3.379824 4.808549 2.134154 3.859430 6.273037 2.156206 1.083758 3.390133 2.729285 3.995454 2.783023 4.961124 4.048260 4.989449 6.505119 4.509601 6.637544 6.135612 7.794958 8.356889 7.223963 8.702264 9.135207 9.359688 8.566539 7.153646 4.335948 2.435068 4.942789 7.143212 0.000000 6.843194 4.486382 5.956241 6.170089 6.999842 8.285092 6.840444 5.735531 8.589481 8.849075 9.273803 3.385555 6.489230 3.871036 2.134557 6.776109 2.160023 3.389896 1.083710 2.733237 2.785602 3.999605 4.051532 4.965657 4.993703 6.823186 6.061084 8.353342 8.234228 9.679259 8.843704 8.491990 9.914626 9.318597 10.281027 9.176386 6.755897 6.731767 4.952119 2.468853 7.302443 4.297359 0.000000 8.799556 6.217602 7.755312 8.212463 8.735446 9.940157 8.563113 7.395187 9.967287 10.656277 10.924104 4.979672 8.101853 4.963432 4.042540 8.758297 2.724716 3.989642 2.779104 2.158076 1.084093 3.396551 2.144637 3.867641 3.396226 8.379139 7.439914 9.562412 9.563788 11.030686 10.801723 10.267244 11.674263 11.110457 11.901246 10.680174 8.822669 8.082202 5.935521 4.564186 9.367327 4.475314 2.338956 0.000000 8.861409 6.288259 6.516151 7.169610 6.514988 9.228934 8.288844 6.766263 8.922178 9.536034 10.605415 4.973930 6.107486 4.041858 4.952292 7.122794 2.724870 2.778851 3.992240 2.157845 3.396365 1.084040 3.867570 2.144758 3.396290 8.502137 6.522658 8.825602 8.112994 9.842885 9.906095 8.776361 10.409757 11.007379 11.353270 10.653442 8.606861 5.807945 4.530502 5.940004 7.757070 2.338645 4.478802 4.299175 0.000000 11.198324 8.579227 9.899912 10.353466 10.575496 12.248497 10.925381 9.672941 12.170298 12.901520 13.298881 7.275893 10.050914 7.026489 6.405576 10.722453 4.659830 5.813127 5.057371 3.411781 2.147328 3.868128 1.084442 3.394925 2.154156 10.773529 9.634233 11.771494 11.669343 13.207850 13.080490 12.417850 13.902338 13.522391 14.247629 13.063965 11.162599 9.945192 7.906893 6.945824 11.264943 5.944045 4.553209 2.461071 4.952004 0.000000 11.249505 8.630972 8.966177 9.554938 8.838693 11.677506 10.711339 9.201042 11.325956 11.994726 13.036286 7.272274 8.529523 6.406330 7.018110 9.443732 4.660173 5.056196 5.816315 3.411832 3.868133 2.147392 3.394859 1.084439 2.154084 10.866661 8.941970 11.174594 10.509457 12.228488 12.355103 11.219338 12.859973 13.437568 13.790694 13.038008 10.997623 8.205792 6.910452 7.922381 9.978695 4.550960 5.948695 4.952072 2.461448 4.295085 0.000000 12.265567 9.585113 10.417649 10.934019 10.636868 13.011222 11.853861 10.437297 12.768257 13.495529 14.237308 8.202193 10.244553 7.604416 7.599962 11.029032 5.388007 6.229648 6.232289 3.903477 3.402384 3.402299 2.156288 2.156193 1.084144 11.850653 10.270406 12.478105 12.086381 13.742414 13.770760 12.842174 14.435151 14.559670 15.094132 14.111809 12.109591 10.012835 8.309546 8.337547 11.544175 5.986186 5.990507 4.290831 4.290841 2.486172 2.485876 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713083 0.0908039 0.0865534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354081028 -1091.03354081 1 1.086274614754e+03 -6.798040376735e+03 2.490882181057e+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. PT1309.300S Sat Jul 3 16:08:38 2021 GINC-CIBELES2-330 PAULAPLA 03-Jul-2021 0 Wavefunction bitertanol_RR CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335408 RMSD=4.187e-09 Dipole=0.2049329,-0.4547126,2.0031363 Quadrupole=6.5849205,-8.3416393,1.7567187,0.3055208,-10.0893133,-3.4905589 PG=C01 [X(C20H23N3O2)] 0 -3.6619496874 -0.7985733186 -1.7918373481 0 -1.0751393389 -1.0006090523 -0.8157766716 0 -2.0652522124 0.9632353498 0.0336669528 0 -2.3950294169 1.6723850308 -1.0851905785 0 -1.9531793545 3.0652440927 0.6381526362 0 -4.6505300886 -0.8297804665 0.4909644511 0 -3.4127991554 -1.1066584461 -0.4173941599 0 -2.0796098145 -0.4957642072 0.0528127009 0 -4.3076776389 -1.1376512955 1.9591585055 0 -5.1764029001 0.6119267006 0.3736750841 0 -5.7597156443 -1.7951008075 0.0284409802 0 0.2602804859 -0.77199419 -0.5180659771 0 -1.8085421363 1.8122503582 1.0446558402 0 0.7502807987 -0.510573903 0.7607919052 0 1.1378248174 -0.8541751564 -1.5996232267 0 -2.3155486189 2.9222472212 -0.6684651349 0 3.0238466516 -0.4147707378 -0.1246593391 0 2.1208136436 -0.334193668 0.9438226339 0 2.5016528296 -0.682512878 -1.4011135357 0 4.4809771985 -0.222509877 0.0842353999 0 5.4192245945 -0.9777399381 -0.6383923525 0 4.9594927079 0.7192804677 1.0099511296 0 6.7870678842 -0.7975076617 -0.4420924318 0 6.3273620949 0.8972313777 1.2079365397 0 7.2483469992 0.140242544 0.4826254326 0 -3.2338909864 -2.18490273 -0.3861201051 0 -1.8922863692 -0.7896109924 1.0835292295 0 -3.8481782403 -2.1260587068 2.061955963 0 -3.6275395954 -0.3951585296 2.3855013861 0 -5.2215930988 -1.1283215208 2.5594959933 0 -5.3835238181 0.8798816051 -0.6651621223 0 -4.484440671 1.345766759 0.789701283 0 -6.1136038581 0.6973185625 0.9311120687 0 -6.027715233 -1.6209599374 -1.016281941 0 -6.6573894642 -1.6530321516 0.6365574708 0 -5.4414959241 -2.8373502643 0.1311353282 0 -3.5238340902 0.1542598922 -1.9190121343 0 -1.5299057581 1.4786540162 2.0312300301 0 0.094080747 -0.4558058207 1.618473351 0 0.7387215176 -1.0443199955 -2.5888764172 0 -2.5205555834 3.7542061673 -1.3239341187 0 2.4874861661 -0.1504271097 1.9469736702 0 3.165126579 -0.7323225049 -2.2565362712 0 5.0773681676 -1.7246528812 -1.3458615191 0 4.2574847192 1.3299123195 1.5662384866 0 7.4928117808 -1.3966100891 -1.0069072603 0 6.6737000683 1.6345966956 1.9237237774 0 8.3124876199 0.2797381218 0.6359685179 Gaussian 16 3-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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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/water/CONF58/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bitertanol_RR CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 2129.8940685733 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 -0.0539018229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772201 0.000000 2.997646 2.357660 0.000000 2.865322 2.993258 1.365096 0.000000 4.873790 4.406362 2.190069 2.259469 0.000000 2.487860 3.810535 3.179259 3.719191 4.740104 0.000000 1.430415 2.373733 2.510737 3.033956 4.544165 1.560050 0.000000 2.449128 1.420661 1.459196 2.468889 3.611009 2.629292 1.540026 0.000000 3.821244 4.262435 3.626253 4.563177 4.995303 1.538807 2.539640 3.001743 0.000000 2.995417 4.564584 3.149330 3.314951 4.059296 1.539097 2.586431 3.304551 2.515843 0.000000 2.950780 4.825886 4.610586 4.958301 6.203581 1.541449 2.486109 3.902826 2.503662 2.500644 0.000000 4.123965 1.387171 2.953563 3.653394 4.578280 5.013735 3.689668 2.424313 5.209279 5.680490 6.130723 0.000000 4.277524 3.451270 1.344926 2.213544 1.325201 3.919668 3.637480 2.526690 3.972897 3.637785 5.445865 3.660662 0.000000 5.105550 2.461272 3.260069 4.250404 4.484441 5.416960 4.367456 2.917145 5.235671 6.044456 6.675807 1.394245 3.467516 0.000000 4.803943 2.352248 4.028687 4.373695 5.470265 6.154365 4.708460 3.634679 6.511435 6.775901 7.149266 1.395207 4.773166 2.416570 0.000000 4.113304 4.116931 2.096036 1.319899 1.363455 4.568821 4.183190 3.501244 5.230273 3.822058 5.882290 4.506100 2.103315 4.819372 5.201366 0.000000 6.901207 4.197920 5.274741 5.885835 6.120717 7.710206 6.480340 5.107184 7.656115 8.279284 8.892678 2.814192 5.447835 2.441783 2.434271 6.319854 0.000000 6.414034 3.708694 4.476031 5.341918 5.314794 6.804541 5.750694 4.296925 6.557587 7.380351 8.066902 2.406319 4.478529 1.393905 2.775926 5.734561 1.401290 0.000000 6.177065 3.638303 5.061986 5.442688 6.168454 7.399687 6.010686 4.810067 7.606942 7.986112 8.457641 2.410711 5.548280 2.787598 1.388849 6.061064 1.404887 2.401060 0.000000 8.376082 5.682067 6.652944 7.227562 7.246690 9.160711 7.958961 6.566350 9.032900 9.697683 10.360885 4.298718 6.679874 3.802474 3.796189 7.526541 1.484530 2.514306 2.517060 0.000000 9.155887 6.496826 7.761214 8.263495 8.504565 10.133968 8.835729 7.546031 10.069035 10.761907 11.228600 5.164447 7.928260 4.896427 4.389717 8.662420 2.513701 3.714441 3.030038 1.404589 0.000000 9.191473 6.535142 7.096456 7.706298 7.309365 9.747896 8.687154 7.207039 9.498928 10.156414 11.053818 5.161524 6.855807 4.392276 4.887820 7.784367 2.513989 3.028577 3.717423 1.404598 2.410035 0.000000 10.535833 7.873703 9.038259 9.530208 9.616637 11.475639 10.204581 8.885604 11.356720 12.073799 12.595173 6.527279 9.105261 6.162147 5.766891 9.835926 3.795930 4.889719 4.392918 2.434276 1.393561 2.783722 0.000000 10.566965 7.905330 8.474623 9.052039 8.578595 11.136011 10.076111 8.599530 10.853992 11.537504 12.439345 6.524943 8.188825 5.769375 6.154764 9.073118 3.796100 4.391038 4.892728 2.434268 2.783732 1.393532 2.409578 0.000000 11.184325 8.501048 9.360663 9.889399 9.656496 11.938354 10.771482 9.359488 11.719849 12.434177 13.159085 7.118050 9.227065 6.536498 6.531700 10.026598 4.303863 5.170047 5.172669 2.819333 2.419143 2.419134 1.395442 1.395465 0.000000 2.020194 2.499473 3.384185 4.008872 5.500309 2.147673 1.093434 2.092419 2.783897 3.488968 2.589130 3.771333 4.478389 4.471287 4.728142 5.196735 6.508534 5.819513 6.015301 7.974422 8.740554 8.804251 10.116700 10.171437 10.772109 0.000000 3.376318 2.078368 2.050512 3.319265 3.880976 2.821463 2.159919 1.088032 2.592677 3.640552 4.132944 2.683088 2.603499 2.676786 4.047845 4.126321 5.076277 4.041274 5.048923 6.476008 7.513894 7.016341 8.812422 8.391873 9.207437 2.430352 0.000000 4.080272 4.151834 4.103233 5.142407 5.706826 2.189091 2.715862 3.134063 1.094832 3.480092 2.810461 5.036808 4.550307 5.044665 6.315463 5.940500 7.411782 6.331656 7.375434 8.769818 9.720868 9.315457 11.006533 10.649472 11.435177 2.524656 2.562991 0.000000 4.196914 4.138780 3.133225 4.223686 4.222688 2.196515 2.899753 2.801365 1.093459 2.731418 3.473003 4.867017 3.158999 4.671008 6.229014 4.696085 7.109306 5.926695 7.210272 8.430521 9.556531 8.767624 10.799131 10.107275 11.054072 3.322654 2.204955 1.774649 0.000000 4.634148 5.348070 4.551583 5.396032 5.653325 2.166579 3.483401 4.068863 1.093496 2.794337 2.672155 6.296769 4.752959 6.267394 7.603659 5.939018 8.700639 7.559893 8.691013 10.054217 11.111983 10.462754 12.382524 11.802879 12.705198 3.707287 3.657525 1.768981 1.763181 0.000000 2.655264 4.703308 3.392084 3.120190 4.271031 2.190172 2.809179 3.650169 3.480653 1.092649 2.788931 5.882419 4.071030 6.449052 6.812353 3.685613 8.523623 7.770321 8.072095 9.954157 10.961334 10.479017 12.287664 11.859749 12.705457 3.753890 4.246630 4.339370 3.743762 3.802305 0.000000 3.455290 4.439186 2.563277 2.826223 3.063797 2.202234 2.935964 3.117283 2.750680 1.091059 3.474319 5.357942 2.728194 5.554201 6.492957 3.052152 7.765947 6.817287 7.597308 9.128849 10.272328 9.467253 11.539404 10.829182 11.798555 3.925819 3.371266 3.751937 2.512305 3.129965 1.772576 0.000000 3.957620 5.596490 4.155150 4.340971 4.796043 2.160173 3.516696 4.297437 2.772249 1.093789 2.674361 6.699657 4.448542 6.971436 7.835494 4.683394 9.265225 8.298784 9.031382 10.668103 11.759052 11.073399 13.059385 12.445651 13.381076 4.281944 4.478137 3.792416 3.080466 2.603897 1.764777 1.759163 0.000000 2.621956 4.995302 4.845779 4.903802 6.426469 2.189611 2.731476 4.242236 3.470643 2.764506 1.092518 6.364578 5.816856 7.094518 7.230021 5.877235 9.175002 8.479169 8.589464 10.658303 11.471223 11.414950 12.854043 12.803764 13.475993 2.919005 4.711913 3.805398 4.339996 3.698474 2.606238 3.800624 3.028884 0.000000 3.949666 5.804864 5.319404 5.673670 6.662712 2.174034 3.454954 4.757740 2.745184 2.718909 1.093530 7.068489 5.973780 7.496281 8.148868 6.441106 9.789743 8.882038 9.433031 11.243428 12.162488 11.862514 13.514764 13.245153 14.021734 3.612353 4.863279 3.185464 3.717666 2.456527 3.119753 3.706475 2.430353 1.769010 0.000000 3.319822 4.830666 5.084582 5.576569 6.875030 2.187565 2.722460 4.097736 2.741567 3.467941 1.094575 6.098968 5.970901 6.644430 7.086323 6.601808 8.808879 8.007171 8.371662 10.261338 11.045613 11.027353 12.410774 12.394056 13.039238 2.359398 4.206801 2.602434 3.786410 2.977595 3.802008 4.341444 3.685862 1.771955 1.771005 0.000000 0.971154 2.923518 2.568046 2.067405 4.180894 2.836506 1.963950 2.529112 4.162169 2.863015 3.548485 4.140063 3.804535 5.088360 4.780169 3.268880 6.812901 6.347949 6.105317 8.260264 9.104928 8.992492 10.459534 10.362233 11.036664 2.811673 3.545151 4.599256 4.340674 4.958269 2.357353 3.111203 3.889091 3.199336 4.429042 4.102470 0.000000 4.934290 3.802500 2.131317 3.240069 2.153391 4.176073 4.028013 2.848620 3.816578 4.098249 5.711386 3.843058 1.078079 3.281812 5.073655 3.160625 5.382339 4.218604 5.718836 6.543352 7.839080 6.613014 8.970523 7.921649 9.013725 4.708375 2.484851 4.285940 2.834916 4.550158 4.741248 3.207543 4.778183 6.255016 6.167954 6.126891 4.618894 0.000000 5.084828 2.754897 3.031173 4.246724 4.189283 4.891060 4.106893 2.679145 4.467265 5.519744 6.211992 2.166194 3.015513 1.081303 3.406500 4.737894 3.409358 2.139530 3.868553 4.653297 5.807152 5.042158 7.011331 6.391639 7.268353 4.252478 2.084045 4.304396 3.800325 5.440054 6.083026 4.989528 6.351182 6.765789 6.926750 6.206975 5.096596 2.559265 0.000000 4.479014 2.536905 4.332468 4.411570 5.877803 6.210916 4.685546 3.901593 6.794077 6.819719 7.045829 2.142737 5.277414 3.391946 1.083541 5.361921 3.419137 3.859329 2.156296 4.671764 5.071088 5.820374 6.422779 7.029816 7.294692 4.683451 4.524781 6.621182 6.650570 7.876430 6.699636 6.663987 7.897974 6.970670 8.091750 6.986309 4.478247 5.732142 4.296941 0.000000 4.716939 4.995570 3.136861 2.099222 2.155544 5.370622 5.024532 4.489111 6.156523 4.450766 6.566269 5.372984 3.144578 5.764790 5.890410 1.078806 7.039817 6.587871 6.701717 8.174269 9.268300 8.402911 10.398442 9.636302 10.571464 6.054862 5.180432 6.914069 5.674729 6.798214 4.110025 3.758308 5.228747 6.425514 7.084853 7.355116 3.784217 4.173326 5.763531 5.937072 0.000000 7.225951 4.587799 5.062451 6.029562 5.636760 7.316608 6.427906 4.956356 6.866514 7.860766 8.625663 3.379824 4.808549 2.134154 3.859430 6.273037 2.156206 1.083758 3.390133 2.729285 3.995454 2.783023 4.961124 4.048260 4.989449 6.505119 4.509601 6.637544 6.135612 7.794958 8.356889 7.223963 8.702264 9.135207 9.359688 8.566539 7.153646 4.335948 2.435068 4.942789 7.143212 0.000000 6.843194 4.486382 5.956241 6.170089 6.999842 8.285092 6.840444 5.735531 8.589481 8.849075 9.273803 3.385555 6.489230 3.871036 2.134557 6.776109 2.160023 3.389896 1.083710 2.733237 2.785602 3.999605 4.051532 4.965657 4.993703 6.823186 6.061084 8.353342 8.234228 9.679259 8.843704 8.491990 9.914626 9.318597 10.281027 9.176386 6.755897 6.731767 4.952119 2.468853 7.302443 4.297359 0.000000 8.799556 6.217602 7.755312 8.212463 8.735446 9.940157 8.563113 7.395187 9.967287 10.656277 10.924104 4.979672 8.101853 4.963432 4.042540 8.758297 2.724716 3.989642 2.779104 2.158076 1.084093 3.396551 2.144637 3.867641 3.396226 8.379139 7.439914 9.562412 9.563788 11.030686 10.801723 10.267244 11.674263 11.110457 11.901246 10.680174 8.822669 8.082202 5.935521 4.564186 9.367327 4.475314 2.338956 0.000000 8.861409 6.288259 6.516151 7.169610 6.514988 9.228934 8.288844 6.766263 8.922178 9.536034 10.605415 4.973930 6.107486 4.041858 4.952292 7.122794 2.724870 2.778851 3.992240 2.157845 3.396365 1.084040 3.867570 2.144758 3.396290 8.502137 6.522658 8.825602 8.112994 9.842885 9.906095 8.776361 10.409757 11.007379 11.353270 10.653442 8.606861 5.807945 4.530502 5.940004 7.757070 2.338645 4.478802 4.299175 0.000000 11.198324 8.579227 9.899912 10.353466 10.575496 12.248497 10.925381 9.672941 12.170298 12.901520 13.298881 7.275893 10.050914 7.026489 6.405576 10.722453 4.659830 5.813127 5.057371 3.411781 2.147328 3.868128 1.084442 3.394925 2.154156 10.773529 9.634233 11.771494 11.669343 13.207850 13.080490 12.417850 13.902338 13.522391 14.247629 13.063965 11.162599 9.945192 7.906893 6.945824 11.264943 5.944045 4.553209 2.461071 4.952004 0.000000 11.249505 8.630972 8.966177 9.554938 8.838693 11.677506 10.711339 9.201042 11.325956 11.994726 13.036286 7.272274 8.529523 6.406330 7.018110 9.443732 4.660173 5.056196 5.816315 3.411832 3.868133 2.147392 3.394859 1.084439 2.154084 10.866661 8.941970 11.174594 10.509457 12.228488 12.355103 11.219338 12.859973 13.437568 13.790694 13.038008 10.997623 8.205792 6.910452 7.922381 9.978695 4.550960 5.948695 4.952072 2.461448 4.295085 0.000000 12.265567 9.585113 10.417649 10.934019 10.636868 13.011222 11.853861 10.437297 12.768257 13.495529 14.237308 8.202193 10.244553 7.604416 7.599962 11.029032 5.388007 6.229648 6.232289 3.903477 3.402384 3.402299 2.156288 2.156193 1.084144 11.850653 10.270406 12.478105 12.086381 13.742414 13.770760 12.842174 14.435151 14.559670 15.094132 14.111809 12.109591 10.012835 8.309546 8.337547 11.544175 5.986186 5.990507 4.290831 4.290841 2.486172 2.485876 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713083 0.0908039 0.0865534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354081028 -1091.03354081 1 1.086274614754e+03 -6.798040376735e+03 2.490882181057e+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 4.5919 270.01 0.7364 0.000 90 91 0.69921 -1090.86479207 2 Singlet-A 4.6968 263.98 0.0069 0.000 88 91 0.23686 89 91 0.14146 90 92 0.63528 3 Singlet-A 4.8587 255.18 0.0055 0.000 88 91 0.17761 89 91 -0.32185 90 94 0.58264 4 Singlet-A 4.9519 250.38 0.0035 0.000 90 93 0.68689 5 Singlet-A 5.4661 226.83 0.0424 0.000 87 94 -0.20215 88 91 0.10024 89 91 0.53278 90 92 -0.15069 90 94 0.29053 90 95 0.18011 6 Singlet-A 5.5841 222.03 0.0098 0.000 88 91 -0.30895 89 91 -0.11652 90 92 0.13856 90 95 0.54560 90 96 0.21407 7 Singlet-A 5.6499 219.44 0.0964 0.000 87 92 -0.21287 88 91 0.49579 90 92 -0.16563 90 94 -0.21700 90 95 0.31204 8 Singlet-A 5.6986 217.57 0.0070 0.000 87 91 0.52323 90 96 -0.13522 90 97 0.42229 9 Singlet-A 5.8110 213.36 0.0209 0.000 88 92 -0.11473 89 92 0.65811 89 94 0.12620 90 97 0.15394 10 Singlet-A 5.8993 210.17 0.0128 0.000 87 91 -0.32991 88 92 -0.30428 89 92 -0.11826 89 94 -0.30438 90 96 -0.24291 90 97 0.33377 PT71832.500S Sat Jul 3 17:24:48 2021 GINC-CIBELES2-330 PAULAPLA 03-Jul-2021 0 Electronic spectrum bitertanol_RR CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335408 RMSD=3.658e-09 PG=C01 [X(C20H23N3O2)] 0 -3.6619496874 -0.7985733186 -1.7918373481 0 -1.0751393389 -1.0006090523 -0.8157766716 0 -2.0652522124 0.9632353498 0.0336669528 0 -2.3950294169 1.6723850308 -1.0851905785 0 -1.9531793545 3.0652440927 0.6381526362 0 -4.6505300886 -0.8297804665 0.4909644511 0 -3.4127991554 -1.1066584461 -0.4173941599 0 -2.0796098145 -0.4957642072 0.0528127009 0 -4.3076776389 -1.1376512955 1.9591585055 0 -5.1764029001 0.6119267006 0.3736750841 0 -5.7597156443 -1.7951008075 0.0284409802 0 0.2602804859 -0.77199419 -0.5180659771 0 -1.8085421363 1.8122503582 1.0446558402 0 0.7502807987 -0.510573903 0.7607919052 0 1.1378248174 -0.8541751564 -1.5996232267 0 -2.3155486189 2.9222472212 -0.6684651349 0 3.0238466516 -0.4147707378 -0.1246593391 0 2.1208136436 -0.334193668 0.9438226339 0 2.5016528296 -0.682512878 -1.4011135357 0 4.4809771985 -0.222509877 0.0842353999 0 5.4192245945 -0.9777399381 -0.6383923525 0 4.9594927079 0.7192804677 1.0099511296 0 6.7870678842 -0.7975076617 -0.4420924318 0 6.3273620949 0.8972313777 1.2079365397 0 7.2483469992 0.140242544 0.4826254326 0 -3.2338909864 -2.18490273 -0.3861201051 0 -1.8922863692 -0.7896109924 1.0835292295 0 -3.8481782403 -2.1260587068 2.061955963 0 -3.6275395954 -0.3951585296 2.3855013861 0 -5.2215930988 -1.1283215208 2.5594959933 0 -5.3835238181 0.8798816051 -0.6651621223 0 -4.484440671 1.345766759 0.789701283 0 -6.1136038581 0.6973185625 0.9311120687 0 -6.027715233 -1.6209599374 -1.016281941 0 -6.6573894642 -1.6530321516 0.6365574708 0 -5.4414959241 -2.8373502643 0.1311353282 0 -3.5238340902 0.1542598922 -1.9190121343 0 -1.5299057581 1.4786540162 2.0312300301 0 0.094080747 -0.4558058207 1.618473351 0 0.7387215176 -1.0443199955 -2.5888764172 0 -2.5205555834 3.7542061673 -1.3239341187 0 2.4874861661 -0.1504271097 1.9469736702 0 3.165126579 -0.7323225049 -2.2565362712 0 5.0773681676 -1.7246528812 -1.3458615191 0 4.2574847192 1.3299123195 1.5662384866 0 7.4928117808 -1.3966100891 -1.0069072603 0 6.6737000683 1.6345966956 1.9237237774 0 8.3124876199 0.2797381218 0.6359685179 Gaussian 16 3-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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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/water/CONF58/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bitertanol_RR CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 2129.8940685733 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 -0.0539018229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772201 0.000000 2.997646 2.357660 0.000000 2.865322 2.993258 1.365096 0.000000 4.873790 4.406362 2.190069 2.259469 0.000000 2.487860 3.810535 3.179259 3.719191 4.740104 0.000000 1.430415 2.373733 2.510737 3.033956 4.544165 1.560050 0.000000 2.449128 1.420661 1.459196 2.468889 3.611009 2.629292 1.540026 0.000000 3.821244 4.262435 3.626253 4.563177 4.995303 1.538807 2.539640 3.001743 0.000000 2.995417 4.564584 3.149330 3.314951 4.059296 1.539097 2.586431 3.304551 2.515843 0.000000 2.950780 4.825886 4.610586 4.958301 6.203581 1.541449 2.486109 3.902826 2.503662 2.500644 0.000000 4.123965 1.387171 2.953563 3.653394 4.578280 5.013735 3.689668 2.424313 5.209279 5.680490 6.130723 0.000000 4.277524 3.451270 1.344926 2.213544 1.325201 3.919668 3.637480 2.526690 3.972897 3.637785 5.445865 3.660662 0.000000 5.105550 2.461272 3.260069 4.250404 4.484441 5.416960 4.367456 2.917145 5.235671 6.044456 6.675807 1.394245 3.467516 0.000000 4.803943 2.352248 4.028687 4.373695 5.470265 6.154365 4.708460 3.634679 6.511435 6.775901 7.149266 1.395207 4.773166 2.416570 0.000000 4.113304 4.116931 2.096036 1.319899 1.363455 4.568821 4.183190 3.501244 5.230273 3.822058 5.882290 4.506100 2.103315 4.819372 5.201366 0.000000 6.901207 4.197920 5.274741 5.885835 6.120717 7.710206 6.480340 5.107184 7.656115 8.279284 8.892678 2.814192 5.447835 2.441783 2.434271 6.319854 0.000000 6.414034 3.708694 4.476031 5.341918 5.314794 6.804541 5.750694 4.296925 6.557587 7.380351 8.066902 2.406319 4.478529 1.393905 2.775926 5.734561 1.401290 0.000000 6.177065 3.638303 5.061986 5.442688 6.168454 7.399687 6.010686 4.810067 7.606942 7.986112 8.457641 2.410711 5.548280 2.787598 1.388849 6.061064 1.404887 2.401060 0.000000 8.376082 5.682067 6.652944 7.227562 7.246690 9.160711 7.958961 6.566350 9.032900 9.697683 10.360885 4.298718 6.679874 3.802474 3.796189 7.526541 1.484530 2.514306 2.517060 0.000000 9.155887 6.496826 7.761214 8.263495 8.504565 10.133968 8.835729 7.546031 10.069035 10.761907 11.228600 5.164447 7.928260 4.896427 4.389717 8.662420 2.513701 3.714441 3.030038 1.404589 0.000000 9.191473 6.535142 7.096456 7.706298 7.309365 9.747896 8.687154 7.207039 9.498928 10.156414 11.053818 5.161524 6.855807 4.392276 4.887820 7.784367 2.513989 3.028577 3.717423 1.404598 2.410035 0.000000 10.535833 7.873703 9.038259 9.530208 9.616637 11.475639 10.204581 8.885604 11.356720 12.073799 12.595173 6.527279 9.105261 6.162147 5.766891 9.835926 3.795930 4.889719 4.392918 2.434276 1.393561 2.783722 0.000000 10.566965 7.905330 8.474623 9.052039 8.578595 11.136011 10.076111 8.599530 10.853992 11.537504 12.439345 6.524943 8.188825 5.769375 6.154764 9.073118 3.796100 4.391038 4.892728 2.434268 2.783732 1.393532 2.409578 0.000000 11.184325 8.501048 9.360663 9.889399 9.656496 11.938354 10.771482 9.359488 11.719849 12.434177 13.159085 7.118050 9.227065 6.536498 6.531700 10.026598 4.303863 5.170047 5.172669 2.819333 2.419143 2.419134 1.395442 1.395465 0.000000 2.020194 2.499473 3.384185 4.008872 5.500309 2.147673 1.093434 2.092419 2.783897 3.488968 2.589130 3.771333 4.478389 4.471287 4.728142 5.196735 6.508534 5.819513 6.015301 7.974422 8.740554 8.804251 10.116700 10.171437 10.772109 0.000000 3.376318 2.078368 2.050512 3.319265 3.880976 2.821463 2.159919 1.088032 2.592677 3.640552 4.132944 2.683088 2.603499 2.676786 4.047845 4.126321 5.076277 4.041274 5.048923 6.476008 7.513894 7.016341 8.812422 8.391873 9.207437 2.430352 0.000000 4.080272 4.151834 4.103233 5.142407 5.706826 2.189091 2.715862 3.134063 1.094832 3.480092 2.810461 5.036808 4.550307 5.044665 6.315463 5.940500 7.411782 6.331656 7.375434 8.769818 9.720868 9.315457 11.006533 10.649472 11.435177 2.524656 2.562991 0.000000 4.196914 4.138780 3.133225 4.223686 4.222688 2.196515 2.899753 2.801365 1.093459 2.731418 3.473003 4.867017 3.158999 4.671008 6.229014 4.696085 7.109306 5.926695 7.210272 8.430521 9.556531 8.767624 10.799131 10.107275 11.054072 3.322654 2.204955 1.774649 0.000000 4.634148 5.348070 4.551583 5.396032 5.653325 2.166579 3.483401 4.068863 1.093496 2.794337 2.672155 6.296769 4.752959 6.267394 7.603659 5.939018 8.700639 7.559893 8.691013 10.054217 11.111983 10.462754 12.382524 11.802879 12.705198 3.707287 3.657525 1.768981 1.763181 0.000000 2.655264 4.703308 3.392084 3.120190 4.271031 2.190172 2.809179 3.650169 3.480653 1.092649 2.788931 5.882419 4.071030 6.449052 6.812353 3.685613 8.523623 7.770321 8.072095 9.954157 10.961334 10.479017 12.287664 11.859749 12.705457 3.753890 4.246630 4.339370 3.743762 3.802305 0.000000 3.455290 4.439186 2.563277 2.826223 3.063797 2.202234 2.935964 3.117283 2.750680 1.091059 3.474319 5.357942 2.728194 5.554201 6.492957 3.052152 7.765947 6.817287 7.597308 9.128849 10.272328 9.467253 11.539404 10.829182 11.798555 3.925819 3.371266 3.751937 2.512305 3.129965 1.772576 0.000000 3.957620 5.596490 4.155150 4.340971 4.796043 2.160173 3.516696 4.297437 2.772249 1.093789 2.674361 6.699657 4.448542 6.971436 7.835494 4.683394 9.265225 8.298784 9.031382 10.668103 11.759052 11.073399 13.059385 12.445651 13.381076 4.281944 4.478137 3.792416 3.080466 2.603897 1.764777 1.759163 0.000000 2.621956 4.995302 4.845779 4.903802 6.426469 2.189611 2.731476 4.242236 3.470643 2.764506 1.092518 6.364578 5.816856 7.094518 7.230021 5.877235 9.175002 8.479169 8.589464 10.658303 11.471223 11.414950 12.854043 12.803764 13.475993 2.919005 4.711913 3.805398 4.339996 3.698474 2.606238 3.800624 3.028884 0.000000 3.949666 5.804864 5.319404 5.673670 6.662712 2.174034 3.454954 4.757740 2.745184 2.718909 1.093530 7.068489 5.973780 7.496281 8.148868 6.441106 9.789743 8.882038 9.433031 11.243428 12.162488 11.862514 13.514764 13.245153 14.021734 3.612353 4.863279 3.185464 3.717666 2.456527 3.119753 3.706475 2.430353 1.769010 0.000000 3.319822 4.830666 5.084582 5.576569 6.875030 2.187565 2.722460 4.097736 2.741567 3.467941 1.094575 6.098968 5.970901 6.644430 7.086323 6.601808 8.808879 8.007171 8.371662 10.261338 11.045613 11.027353 12.410774 12.394056 13.039238 2.359398 4.206801 2.602434 3.786410 2.977595 3.802008 4.341444 3.685862 1.771955 1.771005 0.000000 0.971154 2.923518 2.568046 2.067405 4.180894 2.836506 1.963950 2.529112 4.162169 2.863015 3.548485 4.140063 3.804535 5.088360 4.780169 3.268880 6.812901 6.347949 6.105317 8.260264 9.104928 8.992492 10.459534 10.362233 11.036664 2.811673 3.545151 4.599256 4.340674 4.958269 2.357353 3.111203 3.889091 3.199336 4.429042 4.102470 0.000000 4.934290 3.802500 2.131317 3.240069 2.153391 4.176073 4.028013 2.848620 3.816578 4.098249 5.711386 3.843058 1.078079 3.281812 5.073655 3.160625 5.382339 4.218604 5.718836 6.543352 7.839080 6.613014 8.970523 7.921649 9.013725 4.708375 2.484851 4.285940 2.834916 4.550158 4.741248 3.207543 4.778183 6.255016 6.167954 6.126891 4.618894 0.000000 5.084828 2.754897 3.031173 4.246724 4.189283 4.891060 4.106893 2.679145 4.467265 5.519744 6.211992 2.166194 3.015513 1.081303 3.406500 4.737894 3.409358 2.139530 3.868553 4.653297 5.807152 5.042158 7.011331 6.391639 7.268353 4.252478 2.084045 4.304396 3.800325 5.440054 6.083026 4.989528 6.351182 6.765789 6.926750 6.206975 5.096596 2.559265 0.000000 4.479014 2.536905 4.332468 4.411570 5.877803 6.210916 4.685546 3.901593 6.794077 6.819719 7.045829 2.142737 5.277414 3.391946 1.083541 5.361921 3.419137 3.859329 2.156296 4.671764 5.071088 5.820374 6.422779 7.029816 7.294692 4.683451 4.524781 6.621182 6.650570 7.876430 6.699636 6.663987 7.897974 6.970670 8.091750 6.986309 4.478247 5.732142 4.296941 0.000000 4.716939 4.995570 3.136861 2.099222 2.155544 5.370622 5.024532 4.489111 6.156523 4.450766 6.566269 5.372984 3.144578 5.764790 5.890410 1.078806 7.039817 6.587871 6.701717 8.174269 9.268300 8.402911 10.398442 9.636302 10.571464 6.054862 5.180432 6.914069 5.674729 6.798214 4.110025 3.758308 5.228747 6.425514 7.084853 7.355116 3.784217 4.173326 5.763531 5.937072 0.000000 7.225951 4.587799 5.062451 6.029562 5.636760 7.316608 6.427906 4.956356 6.866514 7.860766 8.625663 3.379824 4.808549 2.134154 3.859430 6.273037 2.156206 1.083758 3.390133 2.729285 3.995454 2.783023 4.961124 4.048260 4.989449 6.505119 4.509601 6.637544 6.135612 7.794958 8.356889 7.223963 8.702264 9.135207 9.359688 8.566539 7.153646 4.335948 2.435068 4.942789 7.143212 0.000000 6.843194 4.486382 5.956241 6.170089 6.999842 8.285092 6.840444 5.735531 8.589481 8.849075 9.273803 3.385555 6.489230 3.871036 2.134557 6.776109 2.160023 3.389896 1.083710 2.733237 2.785602 3.999605 4.051532 4.965657 4.993703 6.823186 6.061084 8.353342 8.234228 9.679259 8.843704 8.491990 9.914626 9.318597 10.281027 9.176386 6.755897 6.731767 4.952119 2.468853 7.302443 4.297359 0.000000 8.799556 6.217602 7.755312 8.212463 8.735446 9.940157 8.563113 7.395187 9.967287 10.656277 10.924104 4.979672 8.101853 4.963432 4.042540 8.758297 2.724716 3.989642 2.779104 2.158076 1.084093 3.396551 2.144637 3.867641 3.396226 8.379139 7.439914 9.562412 9.563788 11.030686 10.801723 10.267244 11.674263 11.110457 11.901246 10.680174 8.822669 8.082202 5.935521 4.564186 9.367327 4.475314 2.338956 0.000000 8.861409 6.288259 6.516151 7.169610 6.514988 9.228934 8.288844 6.766263 8.922178 9.536034 10.605415 4.973930 6.107486 4.041858 4.952292 7.122794 2.724870 2.778851 3.992240 2.157845 3.396365 1.084040 3.867570 2.144758 3.396290 8.502137 6.522658 8.825602 8.112994 9.842885 9.906095 8.776361 10.409757 11.007379 11.353270 10.653442 8.606861 5.807945 4.530502 5.940004 7.757070 2.338645 4.478802 4.299175 0.000000 11.198324 8.579227 9.899912 10.353466 10.575496 12.248497 10.925381 9.672941 12.170298 12.901520 13.298881 7.275893 10.050914 7.026489 6.405576 10.722453 4.659830 5.813127 5.057371 3.411781 2.147328 3.868128 1.084442 3.394925 2.154156 10.773529 9.634233 11.771494 11.669343 13.207850 13.080490 12.417850 13.902338 13.522391 14.247629 13.063965 11.162599 9.945192 7.906893 6.945824 11.264943 5.944045 4.553209 2.461071 4.952004 0.000000 11.249505 8.630972 8.966177 9.554938 8.838693 11.677506 10.711339 9.201042 11.325956 11.994726 13.036286 7.272274 8.529523 6.406330 7.018110 9.443732 4.660173 5.056196 5.816315 3.411832 3.868133 2.147392 3.394859 1.084439 2.154084 10.866661 8.941970 11.174594 10.509457 12.228488 12.355103 11.219338 12.859973 13.437568 13.790694 13.038008 10.997623 8.205792 6.910452 7.922381 9.978695 4.550960 5.948695 4.952072 2.461448 4.295085 0.000000 12.265567 9.585113 10.417649 10.934019 10.636868 13.011222 11.853861 10.437297 12.768257 13.495529 14.237308 8.202193 10.244553 7.604416 7.599962 11.029032 5.388007 6.229648 6.232289 3.903477 3.402384 3.402299 2.156288 2.156193 1.084144 11.850653 10.270406 12.478105 12.086381 13.742414 13.770760 12.842174 14.435151 14.559670 15.094132 14.111809 12.109591 10.012835 8.309546 8.337547 11.544175 5.986186 5.990507 4.290831 4.290841 2.486172 2.485876 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713083 0.0908039 0.0865534 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= 1.31D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.12D-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 -1091.04012700706 -1091.10619441813 -0.066067411075 -1091.10623171848 -0.000037300352 -1091.10646921956 -0.000237501074 -1091.10649701390 -0.000027794338 -1091.10650188601 -0.000004872112 -1091.10650211738 -0.000000231368 -1091.10650215327 -0.000000035899 -1091.10650215494 -0.000000001669 -1091.10650215499 -0.000000000045 -1091.10650215492 0.000000000064 -1091.10650215 11 1.085938370781e+03 -6.798120442098e+03 2.491225529049e+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. PT49845.100S Sat Jul 3 18:17:52 2021 GINC-CIBELES2-330 PAULAPLA 03-Jul-2021 0 Single Point bitertanol_RR CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1065022 RMSD=5.816e-09 Dipole=0.176043,-0.4816328,1.930686 Quadrupole=6.0973785,-7.9934509,1.8960724,0.4361262,-9.7226741,-3.4011398 PG=C01 [X(C20H23N3O2)] 0 -3.6619496874 -0.7985733186 -1.7918373481 0 -1.0751393389 -1.0006090523 -0.8157766716 0 -2.0652522124 0.9632353498 0.0336669528 0 -2.3950294169 1.6723850308 -1.0851905785 0 -1.9531793545 3.0652440927 0.6381526362 0 -4.6505300886 -0.8297804665 0.4909644511 0 -3.4127991554 -1.1066584461 -0.4173941599 0 -2.0796098145 -0.4957642072 0.0528127009 0 -4.3076776389 -1.1376512955 1.9591585055 0 -5.1764029001 0.6119267006 0.3736750841 0 -5.7597156443 -1.7951008075 0.0284409802 0 0.2602804859 -0.77199419 -0.5180659771 0 -1.8085421363 1.8122503582 1.0446558402 0 0.7502807987 -0.510573903 0.7607919052 0 1.1378248174 -0.8541751564 -1.5996232267 0 -2.3155486189 2.9222472212 -0.6684651349 0 3.0238466516 -0.4147707378 -0.1246593391 0 2.1208136436 -0.334193668 0.9438226339 0 2.5016528296 -0.682512878 -1.4011135357 0 4.4809771985 -0.222509877 0.0842353999 0 5.4192245945 -0.9777399381 -0.6383923525 0 4.9594927079 0.7192804677 1.0099511296 0 6.7870678842 -0.7975076617 -0.4420924318 0 6.3273620949 0.8972313777 1.2079365397 0 7.2483469992 0.140242544 0.4826254326 0 -3.2338909864 -2.18490273 -0.3861201051 0 -1.8922863692 -0.7896109924 1.0835292295 0 -3.8481782403 -2.1260587068 2.061955963 0 -3.6275395954 -0.3951585296 2.3855013861 0 -5.2215930988 -1.1283215208 2.5594959933 0 -5.3835238181 0.8798816051 -0.6651621223 0 -4.484440671 1.345766759 0.789701283 0 -6.1136038581 0.6973185625 0.9311120687 0 -6.027715233 -1.6209599374 -1.016281941 0 -6.6573894642 -1.6530321516 0.6365574708 0 -5.4414959241 -2.8373502643 0.1311353282 0 -3.5238340902 0.1542598922 -1.9190121343 0 -1.5299057581 1.4786540162 2.0312300301 0 0.094080747 -0.4558058207 1.618473351 0 0.7387215176 -1.0443199955 -2.5888764172 0 -2.5205555834 3.7542061673 -1.3239341187 0 2.4874861661 -0.1504271097 1.9469736702 0 3.165126579 -0.7323225049 -2.2565362712 0 5.0773681676 -1.7246528812 -1.3458615191 0 4.2574847192 1.3299123195 1.5662384866 0 7.4928117808 -1.3966100891 -1.0069072603 0 6.6737000683 1.6345966956 1.9237237774 0 8.3124876199 0.2797381218 0.6359685179