Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization bitertanol_RR CONF62 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-2499996/Gau-1939.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499996/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF62/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 CONF62 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 1.4069 0.9673 1.4026 1.3621 1.3393 1.4466 1.3352 1.3075 1.3097 1.3471 1.5489 1.5306 1.5325 1.5297 1.5372 1.0961 1.0927 1.09 1.0909 1.0917 1.09 1.0914 1.0927 1.091 1.0918 1.0926 1.3891 1.3919 1.0787 1.3884 1.0807 1.3816 1.0824 1.0782 1.3919 1.3967 1.4758 1.0826 1.0826 1.396 1.3961 1.3872 1.0829 1.387 1.0829 1.3884 1.0821 1.3885 1.0821 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 48 108.7691 120.5683 121.4552 109.5802 128.8959 102.5114 102.359 114.2012 106.6962 109.978 107.9417 109.456 108.3684 113.0844 111.1425 106.0128 115.9107 105.7714 103.8125 110.0593 105.9719 111.5717 113.2765 106.7168 109.3268 113.5771 112.4687 109.1108 108.3518 106.2587 106.6692 111.9452 110.2529 111.6198 107.4665 107.8486 107.5076 110.0721 112.8614 111.8536 106.5943 107.2951 107.8745 124.9838 115.4619 119.5446 110.4006 123.3737 126.224 119.581 122.4004 117.9942 120.1831 119.663 120.1531 115.1484 121.5908 123.2605 117.6731 121.307 121.02 121.7396 118.2143 120.0321 121.2695 118.6458 120.063 120.8468 120.7392 118.4135 120.7816 119.8726 119.3324 120.8028 119.874 119.3126 120.2722 119.6184 120.1074 120.2577 119.6219 120.1192 119.472 120.2739 120.254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78.2978 -54.0875 -166.2535 63.781 -173.3931 -54.49 16.9226 -164.2165 177.2793 0.0402 64.0965 -54.3259 -174.6822 -119.2464 122.3312 1.9749 -0.1698 179.3862 -177.1434 2.4125 0.1018 179.8923 0.2135 -179.3268 -0.1999 -179.9865 -56.2628 73.7501 -171.8555 62.9073 -167.0799 -52.6854 -179.7635 -49.7507 64.6438 -69.4167 54.1039 172.256 172.1192 -64.3602 53.7919 54.3652 177.8858 -63.9621 -62.7008 177.7227 58.306 60.4594 -59.1171 -178.5339 178.9111 59.3346 -60.0821 -168.9617 72.0886 -49.7808 64.8084 -54.1413 -176.0107 -52.6781 -171.6278 66.5028 -54.8254 65.9384 -175.1997 174.2371 -64.9992 53.8628 58.7307 179.4945 -61.6436 179.5116 1.3431 0.6938 -177.4747 -178.9309 1.4055 -0.0037 -179.6673 -0.581 -179.2203 177.6678 -0.9716 -0.8279 -179.1352 178.8341 0.5267 -0.2242 178.3909 179.765 -1.6199 0.9302 179.2138 -179.0591 -0.7754 -39.8958 140.3587 140.093 -39.6525 -179.6564 -0.9955 0.0949 178.7558 179.7219 -1.4655 -0.0297 178.7829 -0.0664 179.4152 -178.7345 0.7471 -0.0645 179.5472 -178.8837 0.728 -0.029 179.9497 -179.508 0.4707 0.0938 -179.8849 -179.516 0.5054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2145.1503166528 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= 1.82D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.91D-07 NBFU= 684 Berny optimization. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00309 0.00350 0.00408 0.00561 0.00746 0.00986 0.01110 0.01508 0.01813 0.01826 0.01893 0.02090 0.02156 0.02180 0.02202 0.02205 0.02221 0.02225 0.02232 0.02237 0.02242 0.02247 0.02248 0.02252 0.02256 0.02259 0.02290 0.02573 0.02640 0.02791 0.03227 0.04214 0.04629 0.05110 0.05247 0.05344 0.05375 0.05468 0.05612 0.05674 0.05705 0.05936 0.06514 0.06603 0.07040 0.07846 0.09214 0.15008 0.15146 0.15609 0.15816 0.15960 0.15992 0.15995 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16010 0.16020 0.16062 0.16098 0.16217 0.16492 0.17122 0.18671 0.19754 0.21603 0.21996 0.22001 0.22080 0.23025 0.23441 0.23600 0.24297 0.24691 0.24785 0.25103 0.25131 0.26147 0.27458 0.29261 0.29321 0.29734 0.30556 0.33538 0.34131 0.34508 0.34516 0.34579 0.34616 0.34647 0.34664 0.34715 0.34776 0.34854 0.35265 0.35409 0.35644 0.35652 0.35682 0.35698 0.35741 0.35751 0.35754 0.35775 0.36171 0.36227 0.36782 0.39469 0.41587 0.42851 0.42856 0.43020 0.43269 0.45595 0.46313 0.46623 0.46985 0.47188 0.47318 0.47452 0.47645 0.48022 0.48838 0.49335 0.51546 0.54090 0.54690 0.56688 0.60353 0.63432 -3.57996877e-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 2.70307 1.83521 2.68465 2.62134 2.57962 2.75745 2.54154 2.49425 2.50426 2.57655 2.94809 2.90848 2.91293 2.90793 2.91022 2.06630 2.05609 2.06180 2.06481 2.06696 2.06456 2.06647 2.06844 2.06641 2.06633 2.06893 2.63475 2.63657 2.03728 2.63409 2.04337 2.62455 2.04760 2.03865 2.64806 2.65485 2.80536 2.04801 2.04792 2.65431 2.65429 2.63340 2.04854 2.63345 2.04864 2.63705 2.04930 2.63700 2.04930 2.04874 1.88855 2.08394 2.12679 1.91166 2.24363 1.79118 1.79652 1.97465 1.85985 1.92119 1.89429 1.91373 1.89791 1.96392 1.93771 1.84254 2.02489 1.86308 1.81395 1.91805 1.85923 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0.00004 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00004 0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 2.70311 1.83522 2.68464 2.62140 2.57967 2.75746 2.54153 2.49423 2.50427 2.57656 2.94808 2.90848 2.91292 2.90794 2.91022 2.06629 2.05609 2.06180 2.06481 2.06696 2.06456 2.06647 2.06845 2.06641 2.06634 2.06893 2.63474 2.63656 2.03728 2.63411 2.04336 2.62456 2.04759 2.03865 2.64806 2.65485 2.80536 2.04801 2.04792 2.65431 2.65429 2.63340 2.04854 2.63346 2.04864 2.63705 2.04930 2.63701 2.04930 2.04874 1.88851 2.08393 2.12681 1.91165 2.24361 1.79116 1.79651 1.97467 1.85986 1.92119 1.89429 1.91371 1.89791 1.96392 1.93769 1.84250 2.02492 1.86309 1.81395 1.91806 1.85921 1.94069 1.98355 1.85539 1.90832 1.96523 1.94653 1.90398 1.89420 1.87189 1.87859 1.94296 1.92035 1.93796 1.88566 1.88894 1.88618 1.91336 1.95490 1.94306 1.87549 1.88275 1.89163 2.17256 2.01465 2.09559 1.92352 2.14348 2.21618 2.08256 2.12209 2.07842 2.09389 2.07877 2.11049 2.00192 2.12585 2.15541 2.05354 2.11507 2.11458 2.12496 2.06650 2.09151 2.11580 2.07453 2.09253 2.11060 2.11020 2.06238 2.11025 2.08895 2.08383 2.11023 2.08927 2.08352 2.09985 2.08759 2.09571 2.09985 2.08744 2.09586 2.08381 2.09959 2.09978 1.45107 -0.85143 -2.80642 1.14488 -2.98232 -0.90457 0.41622 -2.75532 3.09397 -0.00084 1.15131 -0.93011 -3.03002 -2.04667 2.15510 0.05520 -0.00224 3.13723 -3.09302 0.04644 0.00369 3.14147 0.00417 -3.13519 -0.00502 3.14046 -0.96310 1.29518 -2.97639 1.11721 -2.90770 -0.89609 -3.11087 -0.85260 1.15902 -1.19348 0.94094 3.01370 3.02935 -1.11942 0.95335 0.95842 3.09284 -1.11758 -1.05876 3.13449 1.04710 1.07315 -1.01679 -3.10417 -3.12916 1.06408 -1.02330 -2.95298 1.24998 -0.87116 1.14711 -0.93312 -3.05426 -0.92157 -3.00180 1.16025 -0.99151 1.12316 -3.09026 3.02080 -1.14771 0.92205 0.98160 3.09627 -1.11715 3.10964 -0.01564 -0.00070 -3.12598 -3.10705 0.04329 0.00602 -3.12682 -0.00196 -3.12163 3.12372 0.00405 -0.00881 -3.12262 3.12387 0.01006 -0.00066 3.11870 3.13976 -0.02407 0.00607 3.11959 -3.13435 -0.02083 -0.64220 2.49919 2.49818 -0.64361 3.13897 -0.02211 -0.00243 3.11967 -3.14133 -0.01965 0.00008 3.12175 0.00288 3.13516 -3.11928 0.01300 0.00184 3.13477 -3.11990 0.01303 -0.00092 3.14028 -3.13316 0.00804 -0.00141 3.14057 -3.13430 0.00768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000825 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.602571e-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 1.3634 1.5601 1.5391 1.5415 1.5388 1.54 1.0934 1.088 1.0911 1.0926 1.0938 1.0925 1.0935 1.0946 1.0935 1.0935 1.0948 1.3943 1.3952 1.0781 1.3939 1.0813 1.3889 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0844 1.3954 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 48 108.2061 119.401 121.8559 109.5298 128.5508 102.627 102.9332 113.139 106.5618 110.0761 108.535 109.6485 108.7423 112.5245 111.0224 105.5698 116.0174 106.7468 103.9316 109.8962 106.5259 111.1922 113.649 106.3067 109.3388 112.5998 111.5268 109.0899 108.5299 107.2522 107.6362 111.3232 110.0285 111.0358 108.0406 108.2284 108.0702 109.6268 112.0093 111.3287 107.4577 107.874 108.3821 124.4784 115.4325 120.0669 110.209 122.8123 126.9785 119.323 121.5843 119.0862 119.9716 119.104 120.9225 114.7003 121.8026 123.4967 117.6591 121.1846 121.1562 121.751 118.4022 119.8349 121.2267 118.8616 119.8926 120.9284 120.906 118.1656 120.9082 119.6881 119.3945 120.9073 119.7061 119.3769 120.3124 119.6102 120.0753 120.3127 119.6016 120.0838 119.3935 120.2978 120.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 83.1514 -48.7699 -160.7844 65.5843 -170.8866 -51.8404 23.8617 -157.8559 177.2673 -0.0662 65.9564 -53.3005 -173.6168 -117.2576 123.4854 3.1691 -0.1106 179.7532 -177.2143 2.6495 0.224 179.9978 0.2297 -179.6271 -0.2903 179.9403 -55.1826 74.206 -170.5385 64.0096 -166.6017 -51.3463 -178.2418 -48.8531 66.4023 -68.3782 53.9139 172.6748 173.5731 -64.1348 54.6262 54.9172 177.2093 -64.0298 -60.6574 179.5973 59.9991 61.4905 -58.2547 -177.853 -179.283 60.9717 -58.6265 -169.1927 71.6185 -49.9139 65.7258 -53.4631 -174.9955 -52.8019 -171.9907 66.4769 -56.8117 64.3501 -177.0602 173.0782 -65.7601 52.8296 56.2424 177.4042 -64.0061 178.1677 -0.8961 -0.0399 -179.1037 -178.0191 2.4818 0.3449 -179.1542 -0.1134 -178.8551 178.974 0.2323 -0.5052 -178.913 178.9847 0.5769 -0.0372 178.6867 179.8953 -1.3807 0.3477 178.7393 -179.5849 -1.1933 -36.7973 143.1909 143.1329 -36.8788 179.8503 -1.2668 -0.1383 178.7446 -179.9848 -1.1269 0.0039 178.8617 0.1647 179.631 -178.7215 0.7449 0.1053 179.6088 -178.7563 0.7472 -0.0533 179.9249 -179.5172 0.461 -0.0804 179.9414 -179.5815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0543103428 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 2.721996 0.000000 2.985108 2.334913 0.000000 2.856645 2.936843 1.339343 0.000000 4.845931 4.373769 2.171879 2.240815 0.000000 2.467259 3.775848 3.146692 3.675333 4.678447 0.000000 1.406947 2.348748 2.492591 2.999398 4.502127 1.548874 0.000000 2.429502 1.402587 1.446616 2.430772 3.581259 2.615835 1.537158 0.000000 3.009792 4.536700 3.131819 3.299979 4.003665 1.530558 2.585589 3.300225 0.000000 2.924921 4.791205 4.571821 4.909190 6.130396 1.532538 2.472166 3.886274 2.477180 0.000000 3.787367 4.234863 3.599849 4.520825 4.946499 1.529663 2.521475 2.989137 2.498425 2.483148 0.000000 4.041603 1.362092 2.920538 3.562332 4.547720 4.977825 3.653002 2.401193 5.642617 6.090395 5.203070 0.000000 4.251656 3.435761 1.335166 2.185196 1.309691 3.869340 3.606831 2.510166 3.590793 5.386797 3.935181 3.660293 0.000000 5.031322 2.440223 3.150593 4.062373 4.329812 5.417898 4.361909 2.893340 5.999392 6.691816 5.295233 1.389137 3.375098 0.000000 4.713998 2.328679 4.061185 4.371295 5.545968 6.102107 4.652735 3.620458 6.755168 7.071393 6.478598 1.391882 4.851054 2.402889 0.000000 4.089179 4.060484 2.064458 1.307455 1.347148 4.507147 4.135039 3.457041 3.780662 5.811568 5.176412 4.425815 2.070112 4.612689 5.230318 0.000000 6.799468 4.165166 5.231219 5.764681 6.084222 7.684186 6.442467 5.081846 8.239682 8.861783 7.683719 2.806493 5.454666 2.428637 2.421392 6.208564 0.000000 6.325757 3.681263 4.380841 5.155575 5.175105 6.802751 5.736262 4.271942 7.334231 8.077465 6.623053 2.400299 4.410423 1.388370 2.760892 5.529531 1.391930 0.000000 6.076495 3.607765 5.074184 5.406168 6.229051 7.352463 5.955840 4.790012 7.959612 8.387600 7.591974 2.404162 5.618114 2.771546 1.381643 6.058591 1.396727 2.386240 0.000000 8.261688 5.640510 6.599652 7.091670 7.201034 9.131651 7.914191 6.533675 9.650853 10.327387 9.065990 4.282279 6.680668 3.782722 3.774039 7.399469 1.475816 2.500071 2.500684 0.000000 9.053831 6.483150 7.018187 7.507058 7.214109 9.739724 8.648836 7.179553 10.106153 11.043499 9.590233 5.137019 6.842348 4.379480 4.847241 7.579689 2.497954 3.026615 3.680573 1.396040 0.000000 9.047986 6.451177 7.716562 8.169845 8.487911 10.075087 8.771709 7.495290 10.705651 11.162878 10.043562 5.140703 7.929137 4.858257 4.370856 8.587414 2.496684 3.679109 3.020653 1.396110 2.398514 0.000000 10.421631 7.847340 8.392013 8.850222 8.481756 11.122512 10.030995 8.564941 11.481529 12.424254 10.941926 6.494245 8.170976 5.749138 6.108347 8.866694 3.773655 4.379663 4.850810 2.419768 1.387167 2.770497 0.000000 10.416552 7.820849 8.984167 9.419094 9.588650 11.417087 10.136957 8.831106 12.012441 12.530233 11.340947 6.497068 9.100351 6.121461 5.737753 9.742362 3.772798 4.853280 4.371481 2.419905 2.770874 1.386961 2.398467 0.000000 11.046141 8.441412 9.288270 9.727632 9.591609 11.899799 10.711495 9.311230 12.371812 13.116907 11.755636 7.083743 9.212740 6.502558 6.489118 9.872376 4.277341 5.142540 5.136013 2.801536 2.407031 2.406728 1.388435 1.388492 0.000000 2.007939 2.496917 3.368543 3.983022 5.459665 2.126828 1.096123 2.090184 3.478370 2.573134 2.737660 3.757814 4.446605 4.516286 4.666850 5.154978 6.497306 5.852239 5.962787 7.958177 8.810034 8.690123 10.170099 10.066146 10.743571 0.000000 3.357419 2.070839 2.048463 3.291305 3.863279 2.818454 2.160738 1.092750 3.643491 4.123866 2.589210 2.694246 2.599555 2.724960 4.045425 4.093530 5.098188 4.083563 5.052746 6.494199 7.074356 7.483500 8.440058 8.785497 9.215267 2.412771 0.000000 3.495883 4.444727 2.579887 2.844340 3.023666 2.205761 2.961303 3.143759 1.090025 3.457824 2.744117 5.355594 2.701959 5.516956 6.528447 3.034884 7.759016 6.782276 7.623361 9.113464 9.441697 10.252580 10.797627 11.513271 11.765944 3.938206 3.400978 0.000000 2.706536 4.692367 3.383784 3.117537 4.209858 2.192937 2.830375 3.661814 1.090920 2.779284 3.469781 5.846059 4.025686 6.387307 6.800889 3.642728 8.468070 7.700595 8.044963 9.885113 10.379863 10.903292 11.752965 12.217680 12.611656 3.776449 4.263309 1.768349 0.000000 3.963782 5.565758 4.139950 4.330818 4.748232 2.151417 3.509020 4.290655 1.091725 2.642532 2.754292 6.665170 4.406827 6.941068 7.812539 4.651845 9.237336 8.269942 9.007826 10.636137 11.049935 11.708931 12.417682 13.007379 13.338258 4.258410 4.478684 1.745383 1.750779 0.000000 2.632514 4.987129 4.824073 4.872548 6.359732 2.187571 2.745005 4.248927 2.739639 1.090037 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2.099225 2.155543 5.370671 5.024529 4.489080 4.450844 6.566301 6.156618 5.372701 3.144579 5.764492 5.890027 1.078806 7.039332 6.587464 6.701235 8.173731 8.402325 9.267783 9.635699 10.397893 10.570877 6.054858 5.180420 3.758395 4.110095 5.228846 6.425524 7.084908 7.355143 6.798320 5.674871 6.914154 3.784252 4.173333 5.763340 5.936722 0.000000 7.225937 4.587793 5.062372 6.029292 5.636516 7.316759 6.428005 4.956413 7.860798 8.625871 6.866796 3.379837 4.808361 2.134152 3.859425 6.272690 2.156206 1.083758 3.390128 2.729289 2.783064 3.995436 4.048291 4.961113 4.989458 6.505260 4.509779 7.223943 8.356877 8.702316 9.135339 9.359933 8.566827 7.795261 6.135851 6.637943 7.153562 4.335884 2.435067 4.942784 7.142814 0.000000 6.843045 4.486394 5.956134 6.169725 6.999591 8.285095 6.840427 5.735541 8.848977 9.273829 8.589599 3.385571 6.489041 3.871031 2.134562 6.775678 2.160017 3.389890 1.083711 2.733234 3.999579 2.785639 4.965641 4.051561 4.993709 6.823264 6.061202 8.491865 8.843560 9.914539 9.318542 10.281063 9.176498 9.679377 8.234339 8.353559 6.755610 6.731710 4.952114 2.468856 7.301925 4.297354 0.000000 8.861325 6.288271 6.516048 7.169241 6.514666 9.229034 8.288902 6.766317 9.535983 10.605560 8.922451 4.973958 6.107275 4.041888 4.952280 7.122307 2.724873 2.778892 3.992218 2.157847 1.084040 3.396365 2.144758 3.867571 3.396292 8.502268 6.522859 8.776265 9.905972 10.409723 11.007424 11.353446 10.653689 9.843176 8.113247 8.826010 8.606674 5.807919 4.530552 5.939982 7.756477 2.338722 4.478762 0.000000 8.799476 6.217612 7.755231 8.212149 8.735213 9.940238 8.563157 7.395221 10.656255 10.924235 9.967476 4.979694 8.101673 4.963415 4.042570 8.757908 2.724718 3.989622 2.779145 2.158076 3.396550 1.084094 3.867642 2.144640 3.396229 8.379263 7.440047 10.267180 10.801661 11.674258 11.110511 11.901398 10.680393 11.030891 9.563942 9.562704 8.822464 8.082141 5.935491 4.564227 9.366857 4.475281 2.339032 4.299175 0.000000 11.249417 8.630987 8.966078 9.554567 8.838378 11.677616 10.711402 9.201098 11.994675 13.036447 11.326245 7.272305 8.529320 6.406353 7.018108 9.443238 4.660179 5.056224 5.816306 3.411837 2.147395 3.868133 1.084440 3.394859 2.154083 10.866803 8.942170 11.219241 12.354974 12.859942 13.437621 13.790891 13.038280 12.228803 10.509719 11.175026 10.997422 8.205769 6.910489 7.922370 9.978076 4.551005 5.948670 2.461451 4.952074 0.000000 11.198239 8.579241 9.899827 10.353129 10.575237 12.248592 10.925434 9.672984 12.901493 13.299032 12.170524 7.275921 10.050726 7.026483 6.405602 10.722022 4.659837 5.813120 5.057401 3.411785 3.868129 2.147331 3.394924 1.084442 2.154155 10.773668 9.634387 12.417778 13.080410 13.902331 13.522452 14.247807 13.064217 13.208099 11.669531 11.771838 11.162381 9.945141 7.906877 6.945856 11.264409 5.944027 4.553253 4.952005 2.461075 4.295084 0.000000 12.265477 9.585128 10.417556 10.933655 10.636576 13.011328 11.853921 10.437347 13.495489 14.237471 12.768525 8.202225 10.244354 7.604424 7.599975 11.028556 5.388014 6.229658 6.232301 3.903483 3.402302 3.402387 2.156195 2.156290 1.084145 11.850799 10.270587 12.842086 13.770649 14.435131 14.559729 15.094328 14.112083 13.742708 12.086613 12.478508 12.109373 10.012797 8.309554 8.337558 11.543577 5.986195 5.990515 4.290843 4.290835 2.485875 2.486172 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713389 0.0908046 0.0865538 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 2123.5132964416 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 -0.0536214328 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 2127.8736693053 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 -0.0538386951 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 2130.4215314239 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 -0.0541591587 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 2127.0166193482 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 -0.0536071437 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 2128.1457379625 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 -0.0538467919 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 2128.3331642001 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 -0.0538557088 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 2128.9818630265 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 -0.0539080508 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 2129.1123742974 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 -0.0538749463 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 2128.7854639405 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 -0.0538767148 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 2128.9992026169 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 -0.0538759477 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 2129.2564190991 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 -0.0538806967 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 2129.6563906888 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 -0.0538925425 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 2129.8790130647 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 -0.0539004101 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 2129.9132336967 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 -0.0539018356 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 2129.9003426766 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 -0.0539021407 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39640629776 -1090.66729341818 -0.270887120420 -1090.99125316247 -0.323959744294 -1091.01872011846 -0.027466955990 -1091.02917288164 -0.010452763174 -1091.02969824026 -0.000525358624 -1091.02974944268 -0.000051202421 -1091.02975255371 -0.000003111022 -1091.02975276250 -0.000000208795 -1091.02975279415 -0.000000031651 -1091.02975279578 -0.000000001627 -1091.02975279615 -0.000000000372 -1091.02975279599 0.000000000162 -1091.02975279612 -0.000000000133 -1091.02975280 14 1.086966386892e+03 -6.829080230695e+03 2.505978695452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.08223199e-02 1.49282271e-01 1.96245019e+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 -0.003651694 -0.005300177 -0.012786584 -0.004679374 -0.010507864 -0.005883517 0.001640985 -0.005202349 0.009702790 -0.003762780 -0.008669228 -0.016372014 0.000985548 0.015106410 0.000188556 -0.002032385 0.000732445 0.001600071 0.002335936 -0.001740395 0.012822042 -0.005600042 0.000215594 0.010402286 -0.001830946 0.005553640 -0.002236002 -0.004215662 -0.004165731 0.000093451 0.001212147 0.001673950 0.006129534 0.008758400 0.001745414 0.000767226 0.003069225 0.000610147 0.017258896 -0.002411625 0.002860845 0.005558904 -0.000916934 -0.003224423 -0.003645378 -0.002830223 0.009524505 -0.014765735 0.002684193 0.000413892 0.000043283 0.000350428 0.003119546 0.003777295 0.002060225 -0.002968578 -0.004056169 -0.003030032 -0.000606766 -0.000165969 -0.002125236 0.005006543 0.000945765 0.000016618 -0.005427214 -0.000902197 0.001349356 0.004626958 0.001015676 0.003065401 -0.003720254 -0.000820032 0.005445961 0.000991281 0.000265305 0.000786051 0.000691457 -0.001490806 0.000202652 -0.000227440 -0.002316740 0.001904715 -0.000206488 0.000044839 0.000894384 -0.001269794 -0.001555238 -0.001467813 -0.000234062 0.001200732 0.000461279 0.000026298 -0.002044381 -0.001081458 0.001065905 0.000837782 0.001228027 -0.000965717 0.000722706 -0.002152637 0.000119051 0.000128698 0.001131984 0.001044259 -0.001206748 0.000757194 -0.001737181 -0.000116271 0.000898451 0.002177046 -0.001513765 0.000003324 -0.001530232 -0.000256362 -0.001068547 -0.000243522 -0.000656611 -0.001724365 -0.000281301 -0.000225542 -0.000195435 0.000228376 -0.000703188 0.000842748 0.000543678 0.000487945 0.000998992 -0.000192211 -0.000413125 -0.000998328 0.000364613 0.000166771 -0.000693339 -0.000722850 -0.000246251 0.000599762 0.001582621 0.000322799 0.001175983 -0.001226364 -0.000187565 0.001608885 0.000345664 0.000082838 0.017258896 0.004228592 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03353904401 -1091.03354082825 -0.000001784239 -1091.03354082554 0.000000002714 -1091.03354085590 -0.000000030368 -1091.03354085649 -0.000000000588 -1091.03354085675 -0.000000000253 -1091.03354085664 0.000000000106 -1091.03354085667 -0.000000000026 -1091.03354085666 0.000000000008 -1091.03354086 9 1.086274649225e+03 -6.798053048244e+03 2.490888543747e+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) PT181452S Sat Jul 3 13:00:20 2021 2.16655137e-01 1.71559584e-01 2.04556530e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0335409 2.551E-9 8.545E-6 6.5152028,-9.307515,2.7923122,-3.7764272,-9.3291701,1.5358886 C01 [X(C20H23N3O2)] 0.2170754 0.4349563 2.0060909 -0.000001503 -0.000023205 -0.000004938 -0.000023771 -0.000006304 -0.000001023 0.000032284 -0.000008234 0.000001489 -0.000036519 -0.000003097 -0.000018638 0.000006723 0.000011984 -0.000008731 -0.000001790 0.000002127 -0.000004249 -0.000003406 0.000005932 0.000022966 0.000019493 0.000000990 0.000006375 -0.000000675 -0.000010846 0.000000657 0.000008847 0.000008076 0.000007589 -0.000002798 0.000003960 0.000003713 0.000032202 0.000007439 0.000010149 -0.000025455 -0.000002497 0.000008868 -0.000022701 -0.000006443 -0.000004940 -0.000013225 -0.000004586 0.000004769 0.000015172 -0.000017608 -0.000008205 -0.000002663 0.000000799 -0.000000844 0.000010698 0.000002808 0.000000991 0.000003805 -0.000004794 0.000001083 0.000002959 0.000002139 0.000001761 -0.000001196 0.000002809 -0.000005789 -0.000004254 -0.000003311 -0.000000051 0.000001726 0.000003812 -0.000005997 0.000003344 -0.000000186 -0.000000108 0.000000009 0.000000299 -0.000004319 0.000000893 0.000000748 0.000001268 -0.000001720 0.000004680 0.000000592 0.000001167 0.000002258 -0.000001409 -0.000002221 -0.000000503 -0.000000093 -0.000002267 0.000001696 -0.000002135 -0.000000945 -0.000002721 0.000005545 -0.000000191 0.000003553 0.000007804 -0.000000831 -0.000000816 0.000008721 0.000001203 0.000008537 0.000002910 0.000002692 0.000009294 -0.000002995 0.000001664 0.000006369 0.000006008 -0.000000173 0.000003863 0.000003069 0.000001587 0.000005217 -0.000008217 0.000004983 0.000006204 -0.000001206 0.000001615 -0.000005947 0.000004412 -0.000001482 -0.000009116 -0.000007817 -0.000000305 0.000006263 -0.000003763 -0.000000406 -0.000006011 0.000003160 -0.000000520 0.000002171 -0.000007979 -0.000001165 -0.000001190 0.000002602 -0.000000497 0.000003261 -0.000009827 -0.000000513 -0.000001454 0.000001833 0.000000128 0.000001581 -0.000005060 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-CIBELES2-305 PAULAPLA Optimization bitertanol_RR CONF62 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 CONF62 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/CONF62/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 1.3634 1.5601 1.5391 1.5415 1.5388 1.54 1.0934 1.088 1.0911 1.0926 1.0938 1.0925 1.0935 1.0946 1.0935 1.0935 1.0948 1.3943 1.3952 1.0781 1.3939 1.0813 1.3889 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0844 1.3954 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 48 108.2061 119.401 121.8559 109.5298 128.5508 102.627 102.9332 113.139 106.5618 110.0761 108.535 109.6485 108.7423 112.5245 111.0224 105.5698 116.0174 106.7468 103.9316 109.8962 106.5259 111.1922 113.649 106.3067 109.3388 112.5998 111.5268 109.0899 108.5299 107.2522 107.6362 111.3232 110.0285 111.0358 108.0406 108.2284 108.0702 109.6268 112.0093 111.3287 107.4577 107.874 108.3821 124.4784 115.4325 120.0669 110.209 122.8123 126.9785 119.323 121.5843 119.0862 119.9716 119.104 120.9225 114.7003 121.8026 123.4967 117.6591 121.1846 121.1562 121.751 118.4022 119.8349 121.2267 118.8616 119.8926 120.9284 120.906 118.1656 120.9082 119.6881 119.3945 120.9073 119.7061 119.3769 120.3124 119.6102 120.0753 120.3127 119.6016 120.0838 119.3935 120.2978 120.3087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 83.1514 -48.7699 -160.7844 65.5843 -170.8866 -51.8404 23.8617 -157.8559 177.2673 -0.0662 65.9564 -53.3005 -173.6168 -117.2576 123.4854 3.1691 -0.1106 179.7532 -177.2143 2.6495 0.224 179.9978 0.2297 -179.6271 -0.2903 179.9403 -55.1826 74.206 -170.5385 64.0096 -166.6017 -51.3463 -178.2418 -48.8531 66.4023 -68.3782 53.9139 172.6748 173.5731 -64.1348 54.6262 54.9172 177.2093 -64.0298 -60.6574 179.5973 59.9991 61.4905 -58.2547 -177.853 -179.283 60.9717 -58.6265 -169.1927 71.6185 -49.9139 65.7258 -53.4631 -174.9955 -52.8019 -171.9907 66.4769 -56.8117 64.3501 -177.0602 173.0782 -65.7601 52.8296 56.2424 177.4042 -64.0061 178.1677 -0.8961 -0.0399 -179.1037 -178.0191 2.4818 0.3449 -179.1542 -0.1134 -178.8551 178.974 0.2323 -0.5052 -178.913 178.9847 0.5769 -0.0372 178.6867 179.8953 -1.3807 0.3477 178.7393 -179.5849 -1.1933 -36.7973 143.1909 143.1329 -36.8788 179.8503 -1.2668 -0.1383 178.7446 -179.9848 -1.1269 0.0039 178.8617 0.1647 179.631 -178.7215 0.7449 0.1053 179.6088 -178.7563 0.7472 -0.0533 179.9249 -179.5172 0.461 -0.0804 179.9414 -179.5815 0.4404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00258 0.00397 0.00411 0.00547 0.00601 0.00782 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 0.02462 0.02497 0.02619 0.02665 0.02782 0.02842 0.02860 0.02909 0.03393 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 0.11762 0.11822 0.11847 0.11900 0.11994 0.12117 0.12213 0.12344 0.12660 0.13104 0.13476 0.13990 0.14245 0.14485 0.14657 0.15382 0.16466 0.17128 0.17545 0.17951 0.18424 0.18447 0.19003 0.19080 0.19334 0.19357 0.19552 0.19602 0.20668 0.21515 0.22508 0.23077 0.24237 0.24448 0.25581 0.27009 0.27422 0.27675 0.28263 0.30142 0.30601 0.31252 0.32120 0.32789 0.32889 0.32976 0.33067 0.33137 0.33215 0.33386 0.33584 0.33939 0.34018 0.34100 0.34292 0.35413 0.35438 0.35609 0.35649 0.35722 0.35805 0.36025 0.36107 0.36147 0.36256 0.36398 0.37262 0.37596 0.38333 0.40298 0.40685 0.40738 0.41141 0.43140 0.43633 0.44380 0.45508 0.45749 0.45862 0.46420 0.48872 0.49731 0.50164 0.50297 0.56122 0.58867 Angle between quadratic step and forces= 65.56 degrees. 1 2 0.00024307 0.00000003 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 2.70307 1.83521 2.68465 2.62134 2.57962 2.75745 2.54154 2.49425 2.50426 2.57655 2.94809 2.90848 2.91293 2.90793 2.91022 2.06630 2.05609 2.06180 2.06481 2.06696 2.06456 2.06647 2.06844 2.06641 2.06633 2.06893 2.63475 2.63657 2.03728 2.63409 2.04337 2.62455 2.04760 2.03865 2.64806 2.65485 2.80536 2.04801 2.04792 2.65431 2.65429 2.63340 2.04854 2.63345 2.04864 2.63705 2.04930 2.63700 2.04930 2.04874 1.88855 2.08394 2.12679 1.91166 2.24363 1.79118 1.79652 1.97465 1.85985 1.92119 1.89429 1.91373 1.89791 1.96392 1.93771 1.84254 2.02489 1.86308 1.81395 1.91805 1.85923 1.94067 1.98355 1.85540 1.90832 1.96524 1.94651 1.90398 1.89420 1.87190 1.87861 1.94296 1.92036 1.93794 1.88566 1.88894 1.88618 1.91335 1.95493 1.94305 1.87549 1.88276 1.89162 2.17256 2.01468 2.09556 1.92351 2.14348 2.21619 2.08258 2.12205 2.07845 2.09390 2.07876 2.11050 2.00190 2.12586 2.15542 2.05354 2.11507 2.11458 2.12496 2.06651 2.09151 2.11580 2.07453 2.09252 2.11060 2.11021 2.06238 2.11025 2.08895 2.08383 2.11023 2.08927 2.08352 2.09985 2.08759 2.09571 2.09985 2.08744 2.09586 2.08381 2.09959 2.09978 1.45127 -0.85120 -2.80622 1.14466 -2.98253 -0.90479 0.41647 -2.75510 3.09390 -0.00116 1.15116 -0.93027 -3.03019 -2.04653 2.15523 0.05531 -0.00193 3.13729 -3.09297 0.04624 0.00391 3.14155 0.00401 -3.13508 -0.00507 3.14055 -0.96312 1.29514 -2.97646 1.11718 -2.90775 -0.89616 -3.11091 -0.85265 1.15894 -1.19342 0.94098 3.01374 3.02942 -1.11936 0.95341 0.95849 3.09289 -1.11753 -1.05867 3.13457 1.04718 1.07321 -1.01674 -3.10412 -3.12908 1.06416 -1.02323 -2.95297 1.24998 -0.87116 1.14713 -0.93311 -3.05425 -0.92157 -3.00180 1.16024 -0.99155 1.12312 -3.09028 3.02078 -1.14773 0.92205 0.98162 3.09629 -1.11712 3.10961 -0.01564 -0.00070 -3.12595 -3.10702 0.04332 0.00602 -3.12683 -0.00198 -3.12161 3.12368 0.00406 -0.00882 -3.12262 3.12387 0.01007 -0.00065 3.11867 3.13977 -0.02410 0.00607 3.11959 -3.13435 -0.02083 -0.64223 2.49915 2.49814 -0.64366 3.13898 -0.02211 -0.00241 3.11968 -3.14133 -0.01967 0.00007 3.12173 0.00287 3.13515 -3.11928 0.01300 0.00184 3.13476 -3.11989 0.01304 -0.00093 3.14028 -3.13317 0.00805 -0.00140 3.14057 -3.13429 0.00769 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00000 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 -0.00002 0.00005 0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00004 -0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00006 -0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00020 -0.00024 -0.00019 0.00025 0.00023 0.00023 -0.00028 -0.00025 -0.00001 0.00025 0.00013 0.00016 0.00019 -0.00018 -0.00015 -0.00013 -0.00025 -0.00005 0.00004 0.00023 -0.00018 -0.00007 0.00013 -0.00007 0.00004 -0.00007 -0.00001 -0.00000 0.00004 0.00000 0.00001 0.00005 0.00002 0.00002 0.00006 -0.00015 -0.00013 -0.00013 -0.00017 -0.00014 -0.00015 -0.00017 -0.00014 -0.00014 -0.00022 -0.00021 -0.00022 -0.00019 -0.00018 -0.00019 -0.00022 -0.00021 -0.00022 -0.00009 -0.00007 -0.00006 -0.00010 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 0.00006 0.00005 0.00003 0.00004 0.00003 0.00001 -0.00002 -0.00003 -0.00005 0.00003 -0.00001 -0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00005 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00006 0.00002 -0.00004 0.00006 0.00006 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00002 -0.00006 0.00004 0.00003 -0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00004 -0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00006 -0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00020 -0.00024 -0.00019 0.00025 0.00023 0.00023 -0.00028 -0.00025 -0.00001 0.00025 0.00013 0.00016 0.00019 -0.00018 -0.00015 -0.00013 -0.00025 -0.00005 0.00004 0.00023 -0.00018 -0.00007 0.00013 -0.00007 0.00004 -0.00007 -0.00001 -0.00000 0.00004 0.00000 0.00001 0.00005 0.00002 0.00002 0.00006 -0.00015 -0.00013 -0.00013 -0.00017 -0.00014 -0.00015 -0.00017 -0.00014 -0.00014 -0.00022 -0.00021 -0.00022 -0.00019 -0.00018 -0.00019 -0.00022 -0.00021 -0.00022 -0.00009 -0.00007 -0.00006 -0.00010 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 0.00006 0.00005 0.00003 0.00004 0.00003 0.00001 -0.00002 -0.00003 -0.00005 0.00003 -0.00001 -0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00005 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 2.70313 1.83523 2.68461 2.62140 2.57968 2.75746 2.54154 2.49424 2.50427 2.57656 2.94807 2.90847 2.91291 2.90794 2.91025 2.06628 2.05609 2.06181 2.06481 2.06697 2.06457 2.06648 2.06845 2.06641 2.06634 2.06893 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 2.65431 2.65429 2.63340 2.04854 2.63346 2.04864 2.63705 2.04929 2.63701 2.04930 2.04874 1.88848 2.08393 2.12679 1.91165 2.24362 1.79116 1.79651 1.97468 1.85986 1.92118 1.89429 1.91370 1.89793 1.96392 1.93768 1.84248 2.02493 1.86312 1.81395 1.91806 1.85920 1.94071 1.98354 1.85540 1.90831 1.96522 1.94656 1.90398 1.89420 1.87189 1.87857 1.94296 1.92035 1.93798 1.88566 1.88892 1.88617 1.91337 1.95489 1.94307 1.87548 1.88276 1.89163 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 2.05354 2.11507 2.11457 2.12495 2.06650 2.09152 2.11580 2.07452 2.09253 2.11061 2.11019 2.06239 2.11024 2.08895 2.08383 2.11023 2.08926 2.08353 2.09984 2.08759 2.09571 2.09985 2.08744 2.09586 2.08382 2.09959 2.09978 1.45107 -0.85143 -2.80641 1.14492 -2.98230 -0.90456 0.41618 -2.75535 3.09389 -0.00091 1.15129 -0.93011 -3.03000 -2.04671 2.15508 0.05519 -0.00218 3.13723 -3.09294 0.04647 0.00373 3.14148 0.00414 -3.13516 -0.00503 3.14048 -0.96313 1.29514 -2.97642 1.11718 -2.90774 -0.89611 -3.11089 -0.85263 1.15900 -1.19358 0.94085 3.01361 3.02925 -1.11951 0.95326 0.95832 3.09274 -1.11768 -1.05890 3.13435 1.04696 1.07302 -1.01692 -3.10431 -3.12930 1.06395 -1.02344 -2.95306 1.24991 -0.87122 1.14703 -0.93319 -3.05432 -0.92165 -3.00187 1.16018 -0.99149 1.12317 -3.09026 3.02083 -1.14770 0.92206 0.98159 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 -0.64220 2.49920 2.49819 -0.64359 3.13897 -0.02212 -0.00244 3.11966 -3.14131 -0.01964 0.00010 3.12177 0.00288 3.13516 -3.11927 0.01300 0.00183 3.13476 -3.11991 0.01302 -0.00092 3.14029 -3.13315 0.00805 -0.00141 3.14057 -3.13430 0.00768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001258 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.378303e-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 1.3634 1.5601 1.5391 1.5415 1.5388 1.54 1.0934 1.088 1.0911 1.0926 1.0938 1.0925 1.0935 1.0946 1.0935 1.0935 1.0948 1.3943 1.3952 1.0781 1.3939 1.0813 1.3889 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0844 1.3954 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 48 108.2061 119.401 121.8559 109.5298 128.5508 102.627 102.9332 113.139 106.5618 110.0761 108.535 109.6485 108.7423 112.5245 111.0224 105.5698 116.0174 106.7468 103.9316 109.8962 106.5259 111.1922 113.649 106.3067 109.3388 112.5998 111.5268 109.0899 108.5299 107.2522 107.6362 111.3232 110.0285 111.0358 108.0406 108.2284 108.0702 109.6268 112.0093 111.3287 107.4577 107.874 108.3821 124.4784 115.4325 120.0669 110.209 122.8123 126.9785 119.323 121.5843 119.0862 119.9716 119.104 120.9225 114.7003 121.8026 123.4967 117.6591 121.1846 121.1562 121.751 118.4022 119.8349 121.2267 118.8616 119.8926 120.9284 120.906 118.1656 120.9082 119.6881 119.3945 120.9073 119.7061 119.3769 120.3124 119.6102 120.0753 120.3127 119.6016 120.0838 119.3935 120.2978 120.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 83.1514 -48.7699 -160.7844 65.5843 -170.8866 -51.8404 23.8617 -157.8559 177.2673 -0.0662 65.9564 -53.3005 -173.6168 -117.2576 123.4854 3.1691 -0.1106 179.7532 -177.2143 2.6495 0.224 179.9978 0.2297 -179.6271 -0.2903 179.9403 -55.1826 74.206 -170.5385 64.0096 -166.6017 -51.3463 -178.2418 -48.8531 66.4023 -68.3782 53.9139 172.6748 173.5731 -64.1348 54.6262 54.9172 177.2093 -64.0298 -60.6574 179.5973 59.9991 61.4905 -58.2547 -177.853 -179.283 60.9717 -58.6265 -169.1927 71.6185 -49.9139 65.7258 -53.4631 -174.9955 -52.8019 -171.9907 66.4769 -56.8117 64.3501 -177.0602 173.0782 -65.7601 52.8296 56.2424 177.4042 -64.0061 178.1677 -0.8961 -0.0399 -179.1037 -178.0191 2.4818 0.3449 -179.1542 -0.1134 -178.8551 178.974 0.2323 -0.5052 -178.913 178.9847 0.5769 -0.0372 178.6867 179.8953 -1.3807 0.3477 178.7393 -179.5849 -1.1933 -36.7973 143.1909 143.1329 -36.8788 179.8503 -1.2668 -0.1383 178.7446 -179.9848 -1.1269 0.0039 178.8617 0.1647 179.631 -178.7215 0.7449 0.1053 179.6088 -178.7563 0.7472 -0.0533 179.9249 -179.5172 0.461 -0.0804 179.9414 -179.5815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2129.9003426766 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 -0.0539021407 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.772179 0.000000 2.997643 2.357632 0.000000 2.865344 2.993154 1.365076 0.000000 4.873784 4.406298 2.190052 2.259457 0.000000 2.487878 3.810541 3.179245 3.719237 4.740101 0.000000 1.430402 2.373732 2.510720 3.033955 4.544146 1.560063 0.000000 2.449121 1.420656 1.459181 2.468851 3.610981 2.629294 1.540025 0.000000 2.995478 4.564579 3.149303 3.315030 4.059274 1.539102 2.586449 3.304543 0.000000 2.950782 4.825912 4.610573 4.958336 6.203572 1.541455 2.486128 3.902841 2.500650 0.000000 3.821257 4.262457 3.626281 4.563250 4.995360 1.538808 2.539656 3.001767 2.515849 2.503661 0.000000 4.123891 1.387154 2.953476 3.653142 4.578116 5.013765 3.689677 2.424323 5.680455 6.130781 5.209382 0.000000 4.277552 3.451203 1.344923 2.213536 1.325196 3.919730 3.637505 2.526678 3.637836 5.445928 3.973013 3.660516 0.000000 5.105540 2.461268 3.259999 4.250171 4.484252 5.417079 4.367540 2.917201 6.044484 6.675969 5.235886 1.394252 3.467353 0.000000 4.803820 2.352255 4.028593 4.373386 5.470068 6.154365 4.708442 3.634683 6.775828 7.149288 6.511522 1.395214 4.773006 2.416563 0.000000 4.113325 4.116832 2.096022 1.319899 1.363450 4.568880 4.183197 3.501216 3.822141 5.882337 5.230377 4.505836 2.103314 4.819098 5.201030 0.000000 6.901127 4.197928 5.274644 5.885497 6.120456 7.710287 6.480386 5.107224 8.279249 8.892802 7.656322 2.814216 5.447638 2.441784 2.434273 6.319440 0.000000 6.413997 3.708691 4.475944 5.341627 5.314551 6.804659 5.750770 4.296974 7.380357 8.067069 6.557826 2.406334 4.478339 1.393902 2.775921 5.734202 1.401292 0.000000 6.176942 3.638310 5.061880 5.442336 6.168206 7.399712 6.010688 4.810084 7.986038 8.457696 7.607078 2.410728 5.548090 2.787591 1.388850 6.060653 1.404885 2.401054 0.000000 8.375996 5.682077 6.652847 7.227209 7.246411 9.160801 7.959011 6.566393 9.697645 10.361023 9.033130 4.298744 6.679672 3.802476 3.796193 7.526095 1.484532 2.514311 2.517062 0.000000 9.191385 6.535154 7.096354 7.705929 7.309057 9.747995 8.687210 7.207089 10.156368 11.053966 9.499191 5.161552 6.855598 4.392294 4.887816 7.783887 2.513991 3.028602 3.717411 1.404599 0.000000 9.155803 6.496838 7.761126 8.263158 8.504306 10.134057 8.835778 7.546072 10.761878 11.228740 10.069252 5.164474 7.928069 4.896420 4.389738 8.661995 2.513704 3.714433 3.030063 1.404590 2.410034 0.000000 10.566876 7.905343 8.474524 9.051669 8.578288 11.136115 10.076170 8.599582 11.537457 12.439501 10.854265 6.524972 8.188620 5.769391 6.154764 9.072632 3.796104 4.391058 4.892723 2.434272 1.393533 2.783732 0.000000 10.535746 7.873715 9.038170 9.529860 9.616366 11.475735 10.204634 8.885647 12.073766 12.595322 11.356954 6.527307 9.105066 6.162145 5.766910 9.835482 3.795935 4.889716 4.392939 2.434279 2.783722 1.393562 2.409577 0.000000 11.184236 8.501062 9.360569 9.889037 9.656205 11.938457 10.771541 9.359538 12.434138 13.159243 11.720110 7.118080 9.226865 6.536505 6.531712 10.026126 4.303869 5.170057 5.172679 2.819338 2.419136 2.419145 1.395465 1.395442 0.000000 2.020217 2.499489 3.384157 4.008866 5.500273 2.147661 1.093436 2.092399 3.488975 2.589162 2.783838 3.771392 4.478379 4.471406 4.728202 5.196731 6.508654 5.819641 6.015389 7.974551 8.804385 8.740686 10.171577 10.116838 10.772252 0.000000 3.376312 2.078374 2.050508 3.319242 3.880964 2.821462 2.159921 1.088036 3.640534 4.132965 2.592697 2.683183 2.603501 2.676955 4.047938 4.126311 5.076439 4.041445 5.049048 6.476178 7.016531 7.514048 8.392063 8.812584 9.207616 2.430304 0.000000 3.455339 4.439163 2.563248 2.826305 3.063780 2.202246 2.935976 3.117266 1.091058 3.474331 2.750714 5.357880 2.728248 5.554186 6.492860 3.052247 7.765871 6.817247 7.597202 9.128767 9.467161 10.272255 10.829089 11.539326 11.798468 3.925810 3.371242 0.000000 2.655352 4.703322 3.392068 3.120282 4.271000 2.190175 2.809208 3.650178 1.092649 2.788919 3.480658 5.882371 4.071074 6.449055 6.812255 3.685690 8.523543 7.770288 8.071980 9.954063 10.478902 10.961255 11.859630 12.287575 12.705350 3.753932 4.246629 1.772572 0.000000 3.957685 5.596483 4.155119 4.341056 4.796023 2.160177 3.516715 4.297424 1.093789 2.674375 2.772236 6.699630 4.448593 6.971477 7.835431 4.683492 9.265207 8.298807 9.031320 10.668083 11.073372 11.759040 12.445624 13.059371 13.381057 4.281948 4.478109 1.759160 1.764776 0.000000 2.621952 4.995311 4.845750 4.903822 6.426438 2.189617 2.731482 4.242236 2.764526 1.092516 3.470643 6.364586 5.816897 7.094620 7.229983 5.877260 9.175045 8.479262 8.589444 10.658350 11.414999 11.471277 12.803816 12.854100 13.476050 2.919053 4.711920 3.800636 2.606239 3.028925 0.000000 3.949673 5.804894 5.319400 5.673722 6.662718 2.174052 3.454978 4.757764 2.718916 1.093529 2.745206 7.068559 5.973867 7.496464 8.148898 6.441176 9.789889 8.882231 9.433098 11.243591 11.862692 12.162653 13.245342 13.514941 14.021924 3.612379 4.863313 3.706496 3.119725 2.430369 1.769002 0.000000 3.319813 4.830713 5.084581 5.576597 6.875030 2.187567 2.722482 4.097764 3.467944 1.094574 2.741552 6.099080 5.970967 6.644653 7.086411 6.601850 8.809089 8.007415 8.371799 10.261571 11.027603 11.045848 12.394320 12.411025 13.039503 2.359433 4.206836 4.341454 3.802003 3.685865 1.771952 1.771000 0.000000 4.634161 5.348090 4.551602 5.396109 5.653381 2.166578 3.483416 4.068882 2.794335 2.672151 1.093495 6.296869 4.753077 6.267613 7.603743 5.939130 8.700855 7.560143 8.691150 10.054462 10.463036 11.112217 11.803175 12.382780 12.705483 3.707239 3.657542 3.129994 3.802293 2.603874 3.698475 2.456548 2.977576 0.000000 4.196949 4.138794 3.133283 4.223792 4.222791 2.196524 2.899773 2.801390 2.731444 3.473009 1.093456 4.867104 3.159147 4.671190 6.229094 4.696230 7.109486 5.926899 7.210395 8.430722 8.767861 9.556714 10.107518 10.799329 11.054298 3.322582 2.204955 2.512367 3.743796 3.080465 4.340007 3.717693 3.786397 1.763177 0.000000 4.080266 4.151883 4.103280 5.142469 5.706898 2.189091 2.715880 3.134111 3.480097 2.810452 1.094830 5.036983 4.550430 5.044973 6.315628 5.940595 7.412101 6.332006 7.375669 8.770170 9.315853 9.721201 10.649882 11.006890 11.435571 2.524584 2.563051 3.751971 4.339376 3.792402 3.805384 3.185476 2.602410 1.768978 1.774640 0.000000 0.971151 2.923462 2.568087 2.067459 4.180938 2.836604 1.963980 2.529133 2.863172 3.548541 4.162276 4.139915 3.804617 5.088291 4.779933 3.268936 6.812711 6.347830 6.105070 8.260060 8.992291 9.104718 10.362026 10.459318 11.036449 2.811709 3.545189 3.111352 2.357525 3.889251 3.199362 4.429114 4.102505 4.958381 4.340815 4.599333 0.000000 4.934300 3.802448 2.131310 3.240057 2.153400 4.176101 4.028020 2.848603 4.098252 5.711424 3.816662 3.842995 1.078080 3.281747 5.073596 3.160629 5.382283 4.218541 5.718775 6.543302 6.612977 7.839025 7.921615 8.970473 9.013685 4.708336 2.484841 3.207544 4.741251 4.778181 6.255035 6.168017 6.126937 4.550246 2.835023 4.286049 4.618963 0.000000 5.084872 2.754884 3.031139 4.246578 4.189150 4.891227 4.107015 2.679217 5.519830 6.212202 4.467523 2.166191 3.015394 1.081303 3.406492 4.737717 3.409360 2.139529 3.868547 4.653301 5.042186 5.807139 6.391662 7.011323 7.268360 4.252599 2.084224 4.989571 6.083092 6.351279 6.765947 6.926988 6.207231 5.440318 3.800543 4.304737 5.096615 2.559204 0.000000 4.478853 2.536918 4.332383 4.411285 5.877636 6.210870 4.685489 3.901580 6.819618 7.045789 6.794106 2.142737 5.277279 3.391941 1.083541 5.361620 3.419137 3.859324 2.156296 4.671766 5.820363 5.071112 7.029811 6.422801 7.294702 4.683476 4.524839 6.663874 6.699514 7.897879 6.970572 8.091712 6.986326 7.876451 6.650607 6.621273 4.477965 5.732091 4.296935 0.000000 4.716952 4.995469 3.136847 2.099225 2.155543 5.370671 5.024529 4.489080 4.450844 6.566301 6.156618 5.372701 3.144579 5.764492 5.890027 1.078806 7.039332 6.587464 6.701235 8.173731 8.402325 9.267783 9.635699 10.397893 10.570877 6.054858 5.180420 3.758395 4.110095 5.228846 6.425524 7.084908 7.355143 6.798320 5.674871 6.914154 3.784252 4.173333 5.763340 5.936722 0.000000 7.225937 4.587793 5.062372 6.029292 5.636516 7.316759 6.428005 4.956413 7.860798 8.625871 6.866796 3.379837 4.808361 2.134152 3.859425 6.272690 2.156206 1.083758 3.390128 2.729289 2.783064 3.995436 4.048291 4.961113 4.989458 6.505260 4.509779 7.223943 8.356877 8.702316 9.135339 9.359933 8.566827 7.795261 6.135851 6.637943 7.153562 4.335884 2.435067 4.942784 7.142814 0.000000 6.843045 4.486394 5.956134 6.169725 6.999591 8.285095 6.840427 5.735541 8.848977 9.273829 8.589599 3.385571 6.489041 3.871031 2.134562 6.775678 2.160017 3.389890 1.083711 2.733234 3.999579 2.785639 4.965641 4.051561 4.993709 6.823264 6.061202 8.491865 8.843560 9.914539 9.318542 10.281063 9.176498 9.679377 8.234339 8.353559 6.755610 6.731710 4.952114 2.468856 7.301925 4.297354 0.000000 8.861325 6.288271 6.516048 7.169241 6.514666 9.229034 8.288902 6.766317 9.535983 10.605560 8.922451 4.973958 6.107275 4.041888 4.952280 7.122307 2.724873 2.778892 3.992218 2.157847 1.084040 3.396365 2.144758 3.867571 3.396292 8.502268 6.522859 8.776265 9.905972 10.409723 11.007424 11.353446 10.653689 9.843176 8.113247 8.826010 8.606674 5.807919 4.530552 5.939982 7.756477 2.338722 4.478762 0.000000 8.799476 6.217612 7.755231 8.212149 8.735213 9.940238 8.563157 7.395221 10.656255 10.924235 9.967476 4.979694 8.101673 4.963415 4.042570 8.757908 2.724718 3.989622 2.779145 2.158076 3.396550 1.084094 3.867642 2.144640 3.396229 8.379263 7.440047 10.267180 10.801661 11.674258 11.110511 11.901398 10.680393 11.030891 9.563942 9.562704 8.822464 8.082141 5.935491 4.564227 9.366857 4.475281 2.339032 4.299175 0.000000 11.249417 8.630987 8.966078 9.554567 8.838378 11.677616 10.711402 9.201098 11.994675 13.036447 11.326245 7.272305 8.529320 6.406353 7.018108 9.443238 4.660179 5.056224 5.816306 3.411837 2.147395 3.868133 1.084440 3.394859 2.154083 10.866803 8.942170 11.219241 12.354974 12.859942 13.437621 13.790891 13.038280 12.228803 10.509719 11.175026 10.997422 8.205769 6.910489 7.922370 9.978076 4.551005 5.948670 2.461451 4.952074 0.000000 11.198239 8.579241 9.899827 10.353129 10.575237 12.248592 10.925434 9.672984 12.901493 13.299032 12.170524 7.275921 10.050726 7.026483 6.405602 10.722022 4.659837 5.813120 5.057401 3.411785 3.868129 2.147331 3.394924 1.084442 2.154155 10.773668 9.634387 12.417778 13.080410 13.902331 13.522452 14.247807 13.064217 13.208099 11.669531 11.771838 11.162381 9.945141 7.906877 6.945856 11.264409 5.944027 4.553253 4.952005 2.461075 4.295084 0.000000 12.265477 9.585128 10.417556 10.933655 10.636576 13.011328 11.853921 10.437347 13.495489 14.237471 12.768525 8.202225 10.244354 7.604424 7.599975 11.028556 5.388014 6.229658 6.232301 3.903483 3.402302 3.402387 2.156195 2.156290 1.084145 11.850799 10.270587 12.842086 13.770649 14.435131 14.559729 15.094328 14.112083 13.742708 12.086613 12.478508 12.109373 10.012797 8.309554 8.337558 11.543577 5.986195 5.990515 4.290843 4.290835 2.485875 2.486172 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713389 0.0908046 0.0865538 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354085670 -1091.03354086 1 1.086274648778e+03 -6.798053046398e+03 2.490888542349e+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. 127 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.18D-09 7.74D-06. 47 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 7.42D-12 1.64D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 9.00D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.15D-14 Solved reduced A of dimension 897 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.392 15.523 355.080 9.803 42.491 338.392 459.150 16.547 375.545 10.698 53.152 361.379 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT159872.100S Sat Jul 3 15:47:01 2021 2.16654844e-01 1.71559697e-01 2.04556508e+00 4.67392008e+02 1.55234613e+01 3.55079923e+02 9.80267424e+00 4.24911955e+01 3.38391682e+02 -0.0011 -0.0004 0.0008 5.1059 5.3790 8.3734 16.2514 28.4599 48.1452 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 15.6454 28.3474 48.0965 55.6643 62.9636 80.4464 87.6202 105.5142 121.9384 136.6532 164.3650 187.2388 214.6631 230.3808 250.1797 269.8566 293.4474 297.6734 318.2907 324.0501 334.3246 342.5604 380.2806 394.6831 405.7623 415.2984 416.7873 431.9810 452.3466 469.2291 517.8976 540.2189 545.0226 576.2614 602.4234 629.9663 636.8966 652.0577 678.6046 711.2678 716.1227 723.3416 738.9652 778.7229 780.0954 818.2353 840.1757 855.1348 860.0101 861.1700 890.9364 901.6403 919.0359 936.6528 938.9355 944.8957 947.8631 972.7957 973.3333 984.6784 989.9006 996.2818 1009.1942 1010.0971 1013.8305 1018.8505 1038.1108 1041.9515 1049.1924 1062.5831 1070.1376 1105.2248 1106.0965 1137.7479 1149.8988 1179.3204 1203.3269 1209.0963 1214.1515 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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/CONF62/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 CONF62 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 2129.9003426766 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 -0.0539021407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772179 0.000000 2.997643 2.357632 0.000000 2.865344 2.993154 1.365076 0.000000 4.873784 4.406298 2.190052 2.259457 0.000000 2.487878 3.810541 3.179245 3.719237 4.740101 0.000000 1.430402 2.373732 2.510720 3.033955 4.544146 1.560063 0.000000 2.449121 1.420656 1.459181 2.468851 3.610981 2.629294 1.540025 0.000000 2.995478 4.564579 3.149303 3.315030 4.059274 1.539102 2.586449 3.304543 0.000000 2.950782 4.825912 4.610573 4.958336 6.203572 1.541455 2.486128 3.902841 2.500650 0.000000 3.821257 4.262457 3.626281 4.563250 4.995360 1.538808 2.539656 3.001767 2.515849 2.503661 0.000000 4.123891 1.387154 2.953476 3.653142 4.578116 5.013765 3.689677 2.424323 5.680455 6.130781 5.209382 0.000000 4.277552 3.451203 1.344923 2.213536 1.325196 3.919730 3.637505 2.526678 3.637836 5.445928 3.973013 3.660516 0.000000 5.105540 2.461268 3.259999 4.250171 4.484252 5.417079 4.367540 2.917201 6.044484 6.675969 5.235886 1.394252 3.467353 0.000000 4.803820 2.352255 4.028593 4.373386 5.470068 6.154365 4.708442 3.634683 6.775828 7.149288 6.511522 1.395214 4.773006 2.416563 0.000000 4.113325 4.116832 2.096022 1.319899 1.363450 4.568880 4.183197 3.501216 3.822141 5.882337 5.230377 4.505836 2.103314 4.819098 5.201030 0.000000 6.901127 4.197928 5.274644 5.885497 6.120456 7.710287 6.480386 5.107224 8.279249 8.892802 7.656322 2.814216 5.447638 2.441784 2.434273 6.319440 0.000000 6.413997 3.708691 4.475944 5.341627 5.314551 6.804659 5.750770 4.296974 7.380357 8.067069 6.557826 2.406334 4.478339 1.393902 2.775921 5.734202 1.401292 0.000000 6.176942 3.638310 5.061880 5.442336 6.168206 7.399712 6.010688 4.810084 7.986038 8.457696 7.607078 2.410728 5.548090 2.787591 1.388850 6.060653 1.404885 2.401054 0.000000 8.375996 5.682077 6.652847 7.227209 7.246411 9.160801 7.959011 6.566393 9.697645 10.361023 9.033130 4.298744 6.679672 3.802476 3.796193 7.526095 1.484532 2.514311 2.517062 0.000000 9.191385 6.535154 7.096354 7.705929 7.309057 9.747995 8.687210 7.207089 10.156368 11.053966 9.499191 5.161552 6.855598 4.392294 4.887816 7.783887 2.513991 3.028602 3.717411 1.404599 0.000000 9.155803 6.496838 7.761126 8.263158 8.504306 10.134057 8.835778 7.546072 10.761878 11.228740 10.069252 5.164474 7.928069 4.896420 4.389738 8.661995 2.513704 3.714433 3.030063 1.404590 2.410034 0.000000 10.566876 7.905343 8.474524 9.051669 8.578288 11.136115 10.076170 8.599582 11.537457 12.439501 10.854265 6.524972 8.188620 5.769391 6.154764 9.072632 3.796104 4.391058 4.892723 2.434272 1.393533 2.783732 0.000000 10.535746 7.873715 9.038170 9.529860 9.616366 11.475735 10.204634 8.885647 12.073766 12.595322 11.356954 6.527307 9.105066 6.162145 5.766910 9.835482 3.795935 4.889716 4.392939 2.434279 2.783722 1.393562 2.409577 0.000000 11.184236 8.501062 9.360569 9.889037 9.656205 11.938457 10.771541 9.359538 12.434138 13.159243 11.720110 7.118080 9.226865 6.536505 6.531712 10.026126 4.303869 5.170057 5.172679 2.819338 2.419136 2.419145 1.395465 1.395442 0.000000 2.020217 2.499489 3.384157 4.008866 5.500273 2.147661 1.093436 2.092399 3.488975 2.589162 2.783838 3.771392 4.478379 4.471406 4.728202 5.196731 6.508654 5.819641 6.015389 7.974551 8.804385 8.740686 10.171577 10.116838 10.772252 0.000000 3.376312 2.078374 2.050508 3.319242 3.880964 2.821462 2.159921 1.088036 3.640534 4.132965 2.592697 2.683183 2.603501 2.676955 4.047938 4.126311 5.076439 4.041445 5.049048 6.476178 7.016531 7.514048 8.392063 8.812584 9.207616 2.430304 0.000000 3.455339 4.439163 2.563248 2.826305 3.063780 2.202246 2.935976 3.117266 1.091058 3.474331 2.750714 5.357880 2.728248 5.554186 6.492860 3.052247 7.765871 6.817247 7.597202 9.128767 9.467161 10.272255 10.829089 11.539326 11.798468 3.925810 3.371242 0.000000 2.655352 4.703322 3.392068 3.120282 4.271000 2.190175 2.809208 3.650178 1.092649 2.788919 3.480658 5.882371 4.071074 6.449055 6.812255 3.685690 8.523543 7.770288 8.071980 9.954063 10.478902 10.961255 11.859630 12.287575 12.705350 3.753932 4.246629 1.772572 0.000000 3.957685 5.596483 4.155119 4.341056 4.796023 2.160177 3.516715 4.297424 1.093789 2.674375 2.772236 6.699630 4.448593 6.971477 7.835431 4.683492 9.265207 8.298807 9.031320 10.668083 11.073372 11.759040 12.445624 13.059371 13.381057 4.281948 4.478109 1.759160 1.764776 0.000000 2.621952 4.995311 4.845750 4.903822 6.426438 2.189617 2.731482 4.242236 2.764526 1.092516 3.470643 6.364586 5.816897 7.094620 7.229983 5.877260 9.175045 8.479262 8.589444 10.658350 11.414999 11.471277 12.803816 12.854100 13.476050 2.919053 4.711920 3.800636 2.606239 3.028925 0.000000 3.949673 5.804894 5.319400 5.673722 6.662718 2.174052 3.454978 4.757764 2.718916 1.093529 2.745206 7.068559 5.973867 7.496464 8.148898 6.441176 9.789889 8.882231 9.433098 11.243591 11.862692 12.162653 13.245342 13.514941 14.021924 3.612379 4.863313 3.706496 3.119725 2.430369 1.769002 0.000000 3.319813 4.830713 5.084581 5.576597 6.875030 2.187567 2.722482 4.097764 3.467944 1.094574 2.741552 6.099080 5.970967 6.644653 7.086411 6.601850 8.809089 8.007415 8.371799 10.261571 11.027603 11.045848 12.394320 12.411025 13.039503 2.359433 4.206836 4.341454 3.802003 3.685865 1.771952 1.771000 0.000000 4.634161 5.348090 4.551602 5.396109 5.653381 2.166578 3.483416 4.068882 2.794335 2.672151 1.093495 6.296869 4.753077 6.267613 7.603743 5.939130 8.700855 7.560143 8.691150 10.054462 10.463036 11.112217 11.803175 12.382780 12.705483 3.707239 3.657542 3.129994 3.802293 2.603874 3.698475 2.456548 2.977576 0.000000 4.196949 4.138794 3.133283 4.223792 4.222791 2.196524 2.899773 2.801390 2.731444 3.473009 1.093456 4.867104 3.159147 4.671190 6.229094 4.696230 7.109486 5.926899 7.210395 8.430722 8.767861 9.556714 10.107518 10.799329 11.054298 3.322582 2.204955 2.512367 3.743796 3.080465 4.340007 3.717693 3.786397 1.763177 0.000000 4.080266 4.151883 4.103280 5.142469 5.706898 2.189091 2.715880 3.134111 3.480097 2.810452 1.094830 5.036983 4.550430 5.044973 6.315628 5.940595 7.412101 6.332006 7.375669 8.770170 9.315853 9.721201 10.649882 11.006890 11.435571 2.524584 2.563051 3.751971 4.339376 3.792402 3.805384 3.185476 2.602410 1.768978 1.774640 0.000000 0.971151 2.923462 2.568087 2.067459 4.180938 2.836604 1.963980 2.529133 2.863172 3.548541 4.162276 4.139915 3.804617 5.088291 4.779933 3.268936 6.812711 6.347830 6.105070 8.260060 8.992291 9.104718 10.362026 10.459318 11.036449 2.811709 3.545189 3.111352 2.357525 3.889251 3.199362 4.429114 4.102505 4.958381 4.340815 4.599333 0.000000 4.934300 3.802448 2.131310 3.240057 2.153400 4.176101 4.028020 2.848603 4.098252 5.711424 3.816662 3.842995 1.078080 3.281747 5.073596 3.160629 5.382283 4.218541 5.718775 6.543302 6.612977 7.839025 7.921615 8.970473 9.013685 4.708336 2.484841 3.207544 4.741251 4.778181 6.255035 6.168017 6.126937 4.550246 2.835023 4.286049 4.618963 0.000000 5.084872 2.754884 3.031139 4.246578 4.189150 4.891227 4.107015 2.679217 5.519830 6.212202 4.467523 2.166191 3.015394 1.081303 3.406492 4.737717 3.409360 2.139529 3.868547 4.653301 5.042186 5.807139 6.391662 7.011323 7.268360 4.252599 2.084224 4.989571 6.083092 6.351279 6.765947 6.926988 6.207231 5.440318 3.800543 4.304737 5.096615 2.559204 0.000000 4.478853 2.536918 4.332383 4.411285 5.877636 6.210870 4.685489 3.901580 6.819618 7.045789 6.794106 2.142737 5.277279 3.391941 1.083541 5.361620 3.419137 3.859324 2.156296 4.671766 5.820363 5.071112 7.029811 6.422801 7.294702 4.683476 4.524839 6.663874 6.699514 7.897879 6.970572 8.091712 6.986326 7.876451 6.650607 6.621273 4.477965 5.732091 4.296935 0.000000 4.716952 4.995469 3.136847 2.099225 2.155543 5.370671 5.024529 4.489080 4.450844 6.566301 6.156618 5.372701 3.144579 5.764492 5.890027 1.078806 7.039332 6.587464 6.701235 8.173731 8.402325 9.267783 9.635699 10.397893 10.570877 6.054858 5.180420 3.758395 4.110095 5.228846 6.425524 7.084908 7.355143 6.798320 5.674871 6.914154 3.784252 4.173333 5.763340 5.936722 0.000000 7.225937 4.587793 5.062372 6.029292 5.636516 7.316759 6.428005 4.956413 7.860798 8.625871 6.866796 3.379837 4.808361 2.134152 3.859425 6.272690 2.156206 1.083758 3.390128 2.729289 2.783064 3.995436 4.048291 4.961113 4.989458 6.505260 4.509779 7.223943 8.356877 8.702316 9.135339 9.359933 8.566827 7.795261 6.135851 6.637943 7.153562 4.335884 2.435067 4.942784 7.142814 0.000000 6.843045 4.486394 5.956134 6.169725 6.999591 8.285095 6.840427 5.735541 8.848977 9.273829 8.589599 3.385571 6.489041 3.871031 2.134562 6.775678 2.160017 3.389890 1.083711 2.733234 3.999579 2.785639 4.965641 4.051561 4.993709 6.823264 6.061202 8.491865 8.843560 9.914539 9.318542 10.281063 9.176498 9.679377 8.234339 8.353559 6.755610 6.731710 4.952114 2.468856 7.301925 4.297354 0.000000 8.861325 6.288271 6.516048 7.169241 6.514666 9.229034 8.288902 6.766317 9.535983 10.605560 8.922451 4.973958 6.107275 4.041888 4.952280 7.122307 2.724873 2.778892 3.992218 2.157847 1.084040 3.396365 2.144758 3.867571 3.396292 8.502268 6.522859 8.776265 9.905972 10.409723 11.007424 11.353446 10.653689 9.843176 8.113247 8.826010 8.606674 5.807919 4.530552 5.939982 7.756477 2.338722 4.478762 0.000000 8.799476 6.217612 7.755231 8.212149 8.735213 9.940238 8.563157 7.395221 10.656255 10.924235 9.967476 4.979694 8.101673 4.963415 4.042570 8.757908 2.724718 3.989622 2.779145 2.158076 3.396550 1.084094 3.867642 2.144640 3.396229 8.379263 7.440047 10.267180 10.801661 11.674258 11.110511 11.901398 10.680393 11.030891 9.563942 9.562704 8.822464 8.082141 5.935491 4.564227 9.366857 4.475281 2.339032 4.299175 0.000000 11.249417 8.630987 8.966078 9.554567 8.838378 11.677616 10.711402 9.201098 11.994675 13.036447 11.326245 7.272305 8.529320 6.406353 7.018108 9.443238 4.660179 5.056224 5.816306 3.411837 2.147395 3.868133 1.084440 3.394859 2.154083 10.866803 8.942170 11.219241 12.354974 12.859942 13.437621 13.790891 13.038280 12.228803 10.509719 11.175026 10.997422 8.205769 6.910489 7.922370 9.978076 4.551005 5.948670 2.461451 4.952074 0.000000 11.198239 8.579241 9.899827 10.353129 10.575237 12.248592 10.925434 9.672984 12.901493 13.299032 12.170524 7.275921 10.050726 7.026483 6.405602 10.722022 4.659837 5.813120 5.057401 3.411785 3.868129 2.147331 3.394924 1.084442 2.154155 10.773668 9.634387 12.417778 13.080410 13.902331 13.522452 14.247807 13.064217 13.208099 11.669531 11.771838 11.162381 9.945141 7.906877 6.945856 11.264409 5.944027 4.553253 4.952005 2.461075 4.295084 0.000000 12.265477 9.585128 10.417556 10.933655 10.636576 13.011328 11.853921 10.437347 13.495489 14.237471 12.768525 8.202225 10.244354 7.604424 7.599975 11.028556 5.388014 6.229658 6.232301 3.903483 3.402302 3.402387 2.156195 2.156290 1.084145 11.850799 10.270587 12.842086 13.770649 14.435131 14.559729 15.094328 14.112083 13.742708 12.086613 12.478508 12.109373 10.012797 8.309554 8.337558 11.543577 5.986195 5.990515 4.290843 4.290835 2.485875 2.486172 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713389 0.0908046 0.0865538 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354085679 -1091.03354086 1 1.086274649129e+03 -6.798053045782e+03 2.490888541381e+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. PT1197.100S Sat Jul 3 15:48:19 2021 GINC-CIBELES2-305 PAULAPLA 03-Jul-2021 0 Wavefunction bitertanol_RR CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335409 RMSD=2.303e-09 Dipole=0.2170755,0.4349562,2.0060911 Quadrupole=6.5152056,-9.3075166,2.792311,-3.7764262,-9.3291705,1.5358894 PG=C01 [X(C20H23N3O2)] 0 -3.6544172872 -1.5239423825 -1.2546700671 0 -1.0622533172 -1.2649086674 -0.306743049 0 -2.0779898257 0.8621250928 -0.3561040601 0 -2.4209342613 1.0292667237 -1.6667855021 0 -1.9942759229 3.0241205114 -0.6953608823 0 -4.6360234505 -0.6010896707 0.836819884 0 -3.3970187391 -1.220629765 0.1193009603 0 -2.0713948819 -0.4527381753 0.2765897677 0 -5.1827908177 0.6503801606 0.1270981145 0 -5.7326029761 -1.6844133189 0.8339917443 0 -4.2846706015 -0.2570161039 2.2949330491 0 0.2705789623 -0.9162554728 -0.1448956377 0 -1.8304982135 2.0612736568 0.200321172 0 0.7605144038 -0.1340555509 0.9001236653 0 1.1460696666 -1.4365197442 -1.0985534387 0 -2.3581462577 2.3391217697 -1.8166861886 0 3.0298659114 -0.3937122134 0.0370291387 0 2.1288867809 0.1192880837 0.9797312553 0 2.5078548774 -1.1809987707 -1.0028678212 0 4.4846774156 -0.1140401815 0.1326369452 0 4.9522648402 1.1359393811 0.5706005006 0 5.4316071707 -1.0924398724 -0.2122272622 0 6.3179993582 1.3969795788 0.6631360476 0 6.7972773586 -0.830041105 -0.1221884888 0 7.2476845966 0.4156485947 0.3167301012 0 -3.2025957514 -2.1828757328 0.6008459511 0 -1.876975691 -0.2822440484 1.3334505485 0 -4.5002173608 1.4993077833 0.1889193495 0 -5.3966853116 0.452769606 -0.9260305582 0 -6.1195243856 0.9518636462 0.6046039067 0 -6.0059977378 -1.9702877548 -0.1844003716 0 -6.6305103781 -1.3097250593 1.3331666753 0 -5.3992309707 -2.5823012336 1.3638521798 0 -5.1969307195 -0.0061361401 2.8431783304 0 -3.6140089981 0.6039584755 2.3626194659 0 -3.8108129538 -1.1043969853 2.8009551044 0 -3.5302664209 -0.7121359725 -1.7730249082 0 -1.5443659929 2.1781917108 1.2331401447 0 0.1061023644 0.2695515871 1.6604276416 0 0.7468632762 -2.0308698315 -1.9118454365 0 -2.5768830052 2.8145299523 -2.7600655943 0 2.4957996714 0.7133344591 1.8085954657 0 3.1694780032 -1.5790833036 -1.763270653 0 4.2431521491 1.9158794501 0.823574543 0 5.098491689 -2.072064123 -0.5356924471 0 6.655758757 2.3715083269 0.9981330141 0 7.509937303 -1.6030785798 -0.3877900317 0 8.3101468936 0.6193975797 0.3876547859 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/CONF62/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 CONF62 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 2129.9003426766 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 -0.0539021407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772179 0.000000 2.997643 2.357632 0.000000 2.865344 2.993154 1.365076 0.000000 4.873784 4.406298 2.190052 2.259457 0.000000 2.487878 3.810541 3.179245 3.719237 4.740101 0.000000 1.430402 2.373732 2.510720 3.033955 4.544146 1.560063 0.000000 2.449121 1.420656 1.459181 2.468851 3.610981 2.629294 1.540025 0.000000 2.995478 4.564579 3.149303 3.315030 4.059274 1.539102 2.586449 3.304543 0.000000 2.950782 4.825912 4.610573 4.958336 6.203572 1.541455 2.486128 3.902841 2.500650 0.000000 3.821257 4.262457 3.626281 4.563250 4.995360 1.538808 2.539656 3.001767 2.515849 2.503661 0.000000 4.123891 1.387154 2.953476 3.653142 4.578116 5.013765 3.689677 2.424323 5.680455 6.130781 5.209382 0.000000 4.277552 3.451203 1.344923 2.213536 1.325196 3.919730 3.637505 2.526678 3.637836 5.445928 3.973013 3.660516 0.000000 5.105540 2.461268 3.259999 4.250171 4.484252 5.417079 4.367540 2.917201 6.044484 6.675969 5.235886 1.394252 3.467353 0.000000 4.803820 2.352255 4.028593 4.373386 5.470068 6.154365 4.708442 3.634683 6.775828 7.149288 6.511522 1.395214 4.773006 2.416563 0.000000 4.113325 4.116832 2.096022 1.319899 1.363450 4.568880 4.183197 3.501216 3.822141 5.882337 5.230377 4.505836 2.103314 4.819098 5.201030 0.000000 6.901127 4.197928 5.274644 5.885497 6.120456 7.710287 6.480386 5.107224 8.279249 8.892802 7.656322 2.814216 5.447638 2.441784 2.434273 6.319440 0.000000 6.413997 3.708691 4.475944 5.341627 5.314551 6.804659 5.750770 4.296974 7.380357 8.067069 6.557826 2.406334 4.478339 1.393902 2.775921 5.734202 1.401292 0.000000 6.176942 3.638310 5.061880 5.442336 6.168206 7.399712 6.010688 4.810084 7.986038 8.457696 7.607078 2.410728 5.548090 2.787591 1.388850 6.060653 1.404885 2.401054 0.000000 8.375996 5.682077 6.652847 7.227209 7.246411 9.160801 7.959011 6.566393 9.697645 10.361023 9.033130 4.298744 6.679672 3.802476 3.796193 7.526095 1.484532 2.514311 2.517062 0.000000 9.191385 6.535154 7.096354 7.705929 7.309057 9.747995 8.687210 7.207089 10.156368 11.053966 9.499191 5.161552 6.855598 4.392294 4.887816 7.783887 2.513991 3.028602 3.717411 1.404599 0.000000 9.155803 6.496838 7.761126 8.263158 8.504306 10.134057 8.835778 7.546072 10.761878 11.228740 10.069252 5.164474 7.928069 4.896420 4.389738 8.661995 2.513704 3.714433 3.030063 1.404590 2.410034 0.000000 10.566876 7.905343 8.474524 9.051669 8.578288 11.136115 10.076170 8.599582 11.537457 12.439501 10.854265 6.524972 8.188620 5.769391 6.154764 9.072632 3.796104 4.391058 4.892723 2.434272 1.393533 2.783732 0.000000 10.535746 7.873715 9.038170 9.529860 9.616366 11.475735 10.204634 8.885647 12.073766 12.595322 11.356954 6.527307 9.105066 6.162145 5.766910 9.835482 3.795935 4.889716 4.392939 2.434279 2.783722 1.393562 2.409577 0.000000 11.184236 8.501062 9.360569 9.889037 9.656205 11.938457 10.771541 9.359538 12.434138 13.159243 11.720110 7.118080 9.226865 6.536505 6.531712 10.026126 4.303869 5.170057 5.172679 2.819338 2.419136 2.419145 1.395465 1.395442 0.000000 2.020217 2.499489 3.384157 4.008866 5.500273 2.147661 1.093436 2.092399 3.488975 2.589162 2.783838 3.771392 4.478379 4.471406 4.728202 5.196731 6.508654 5.819641 6.015389 7.974551 8.804385 8.740686 10.171577 10.116838 10.772252 0.000000 3.376312 2.078374 2.050508 3.319242 3.880964 2.821462 2.159921 1.088036 3.640534 4.132965 2.592697 2.683183 2.603501 2.676955 4.047938 4.126311 5.076439 4.041445 5.049048 6.476178 7.016531 7.514048 8.392063 8.812584 9.207616 2.430304 0.000000 3.455339 4.439163 2.563248 2.826305 3.063780 2.202246 2.935976 3.117266 1.091058 3.474331 2.750714 5.357880 2.728248 5.554186 6.492860 3.052247 7.765871 6.817247 7.597202 9.128767 9.467161 10.272255 10.829089 11.539326 11.798468 3.925810 3.371242 0.000000 2.655352 4.703322 3.392068 3.120282 4.271000 2.190175 2.809208 3.650178 1.092649 2.788919 3.480658 5.882371 4.071074 6.449055 6.812255 3.685690 8.523543 7.770288 8.071980 9.954063 10.478902 10.961255 11.859630 12.287575 12.705350 3.753932 4.246629 1.772572 0.000000 3.957685 5.596483 4.155119 4.341056 4.796023 2.160177 3.516715 4.297424 1.093789 2.674375 2.772236 6.699630 4.448593 6.971477 7.835431 4.683492 9.265207 8.298807 9.031320 10.668083 11.073372 11.759040 12.445624 13.059371 13.381057 4.281948 4.478109 1.759160 1.764776 0.000000 2.621952 4.995311 4.845750 4.903822 6.426438 2.189617 2.731482 4.242236 2.764526 1.092516 3.470643 6.364586 5.816897 7.094620 7.229983 5.877260 9.175045 8.479262 8.589444 10.658350 11.414999 11.471277 12.803816 12.854100 13.476050 2.919053 4.711920 3.800636 2.606239 3.028925 0.000000 3.949673 5.804894 5.319400 5.673722 6.662718 2.174052 3.454978 4.757764 2.718916 1.093529 2.745206 7.068559 5.973867 7.496464 8.148898 6.441176 9.789889 8.882231 9.433098 11.243591 11.862692 12.162653 13.245342 13.514941 14.021924 3.612379 4.863313 3.706496 3.119725 2.430369 1.769002 0.000000 3.319813 4.830713 5.084581 5.576597 6.875030 2.187567 2.722482 4.097764 3.467944 1.094574 2.741552 6.099080 5.970967 6.644653 7.086411 6.601850 8.809089 8.007415 8.371799 10.261571 11.027603 11.045848 12.394320 12.411025 13.039503 2.359433 4.206836 4.341454 3.802003 3.685865 1.771952 1.771000 0.000000 4.634161 5.348090 4.551602 5.396109 5.653381 2.166578 3.483416 4.068882 2.794335 2.672151 1.093495 6.296869 4.753077 6.267613 7.603743 5.939130 8.700855 7.560143 8.691150 10.054462 10.463036 11.112217 11.803175 12.382780 12.705483 3.707239 3.657542 3.129994 3.802293 2.603874 3.698475 2.456548 2.977576 0.000000 4.196949 4.138794 3.133283 4.223792 4.222791 2.196524 2.899773 2.801390 2.731444 3.473009 1.093456 4.867104 3.159147 4.671190 6.229094 4.696230 7.109486 5.926899 7.210395 8.430722 8.767861 9.556714 10.107518 10.799329 11.054298 3.322582 2.204955 2.512367 3.743796 3.080465 4.340007 3.717693 3.786397 1.763177 0.000000 4.080266 4.151883 4.103280 5.142469 5.706898 2.189091 2.715880 3.134111 3.480097 2.810452 1.094830 5.036983 4.550430 5.044973 6.315628 5.940595 7.412101 6.332006 7.375669 8.770170 9.315853 9.721201 10.649882 11.006890 11.435571 2.524584 2.563051 3.751971 4.339376 3.792402 3.805384 3.185476 2.602410 1.768978 1.774640 0.000000 0.971151 2.923462 2.568087 2.067459 4.180938 2.836604 1.963980 2.529133 2.863172 3.548541 4.162276 4.139915 3.804617 5.088291 4.779933 3.268936 6.812711 6.347830 6.105070 8.260060 8.992291 9.104718 10.362026 10.459318 11.036449 2.811709 3.545189 3.111352 2.357525 3.889251 3.199362 4.429114 4.102505 4.958381 4.340815 4.599333 0.000000 4.934300 3.802448 2.131310 3.240057 2.153400 4.176101 4.028020 2.848603 4.098252 5.711424 3.816662 3.842995 1.078080 3.281747 5.073596 3.160629 5.382283 4.218541 5.718775 6.543302 6.612977 7.839025 7.921615 8.970473 9.013685 4.708336 2.484841 3.207544 4.741251 4.778181 6.255035 6.168017 6.126937 4.550246 2.835023 4.286049 4.618963 0.000000 5.084872 2.754884 3.031139 4.246578 4.189150 4.891227 4.107015 2.679217 5.519830 6.212202 4.467523 2.166191 3.015394 1.081303 3.406492 4.737717 3.409360 2.139529 3.868547 4.653301 5.042186 5.807139 6.391662 7.011323 7.268360 4.252599 2.084224 4.989571 6.083092 6.351279 6.765947 6.926988 6.207231 5.440318 3.800543 4.304737 5.096615 2.559204 0.000000 4.478853 2.536918 4.332383 4.411285 5.877636 6.210870 4.685489 3.901580 6.819618 7.045789 6.794106 2.142737 5.277279 3.391941 1.083541 5.361620 3.419137 3.859324 2.156296 4.671766 5.820363 5.071112 7.029811 6.422801 7.294702 4.683476 4.524839 6.663874 6.699514 7.897879 6.970572 8.091712 6.986326 7.876451 6.650607 6.621273 4.477965 5.732091 4.296935 0.000000 4.716952 4.995469 3.136847 2.099225 2.155543 5.370671 5.024529 4.489080 4.450844 6.566301 6.156618 5.372701 3.144579 5.764492 5.890027 1.078806 7.039332 6.587464 6.701235 8.173731 8.402325 9.267783 9.635699 10.397893 10.570877 6.054858 5.180420 3.758395 4.110095 5.228846 6.425524 7.084908 7.355143 6.798320 5.674871 6.914154 3.784252 4.173333 5.763340 5.936722 0.000000 7.225937 4.587793 5.062372 6.029292 5.636516 7.316759 6.428005 4.956413 7.860798 8.625871 6.866796 3.379837 4.808361 2.134152 3.859425 6.272690 2.156206 1.083758 3.390128 2.729289 2.783064 3.995436 4.048291 4.961113 4.989458 6.505260 4.509779 7.223943 8.356877 8.702316 9.135339 9.359933 8.566827 7.795261 6.135851 6.637943 7.153562 4.335884 2.435067 4.942784 7.142814 0.000000 6.843045 4.486394 5.956134 6.169725 6.999591 8.285095 6.840427 5.735541 8.848977 9.273829 8.589599 3.385571 6.489041 3.871031 2.134562 6.775678 2.160017 3.389890 1.083711 2.733234 3.999579 2.785639 4.965641 4.051561 4.993709 6.823264 6.061202 8.491865 8.843560 9.914539 9.318542 10.281063 9.176498 9.679377 8.234339 8.353559 6.755610 6.731710 4.952114 2.468856 7.301925 4.297354 0.000000 8.861325 6.288271 6.516048 7.169241 6.514666 9.229034 8.288902 6.766317 9.535983 10.605560 8.922451 4.973958 6.107275 4.041888 4.952280 7.122307 2.724873 2.778892 3.992218 2.157847 1.084040 3.396365 2.144758 3.867571 3.396292 8.502268 6.522859 8.776265 9.905972 10.409723 11.007424 11.353446 10.653689 9.843176 8.113247 8.826010 8.606674 5.807919 4.530552 5.939982 7.756477 2.338722 4.478762 0.000000 8.799476 6.217612 7.755231 8.212149 8.735213 9.940238 8.563157 7.395221 10.656255 10.924235 9.967476 4.979694 8.101673 4.963415 4.042570 8.757908 2.724718 3.989622 2.779145 2.158076 3.396550 1.084094 3.867642 2.144640 3.396229 8.379263 7.440047 10.267180 10.801661 11.674258 11.110511 11.901398 10.680393 11.030891 9.563942 9.562704 8.822464 8.082141 5.935491 4.564227 9.366857 4.475281 2.339032 4.299175 0.000000 11.249417 8.630987 8.966078 9.554567 8.838378 11.677616 10.711402 9.201098 11.994675 13.036447 11.326245 7.272305 8.529320 6.406353 7.018108 9.443238 4.660179 5.056224 5.816306 3.411837 2.147395 3.868133 1.084440 3.394859 2.154083 10.866803 8.942170 11.219241 12.354974 12.859942 13.437621 13.790891 13.038280 12.228803 10.509719 11.175026 10.997422 8.205769 6.910489 7.922370 9.978076 4.551005 5.948670 2.461451 4.952074 0.000000 11.198239 8.579241 9.899827 10.353129 10.575237 12.248592 10.925434 9.672984 12.901493 13.299032 12.170524 7.275921 10.050726 7.026483 6.405602 10.722022 4.659837 5.813120 5.057401 3.411785 3.868129 2.147331 3.394924 1.084442 2.154155 10.773668 9.634387 12.417778 13.080410 13.902331 13.522452 14.247807 13.064217 13.208099 11.669531 11.771838 11.162381 9.945141 7.906877 6.945856 11.264409 5.944027 4.553253 4.952005 2.461075 4.295084 0.000000 12.265477 9.585128 10.417556 10.933655 10.636576 13.011328 11.853921 10.437347 13.495489 14.237471 12.768525 8.202225 10.244354 7.604424 7.599975 11.028556 5.388014 6.229658 6.232301 3.903483 3.402302 3.402387 2.156195 2.156290 1.084145 11.850799 10.270587 12.842086 13.770649 14.435131 14.559729 15.094328 14.112083 13.742708 12.086613 12.478508 12.109373 10.012797 8.309554 8.337558 11.543577 5.986195 5.990515 4.290843 4.290835 2.485875 2.486172 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713389 0.0908046 0.0865538 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354085679 -1091.03354086 1 1.086274649129e+03 -6.798053045782e+03 2.490888541381e+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 -1090.86479099 2 Singlet-A 4.6968 263.97 0.0069 0.000 88 91 0.23690 89 91 0.14143 90 92 0.63528 3 Singlet-A 4.8587 255.18 0.0055 0.000 88 91 0.17757 89 91 -0.32186 90 94 0.58266 4 Singlet-A 4.9520 250.37 0.0035 0.000 90 93 0.68690 5 Singlet-A 5.4661 226.83 0.0424 0.000 87 94 -0.20217 88 91 0.10021 89 91 0.53278 90 92 -0.15066 90 94 0.29055 90 95 0.18010 6 Singlet-A 5.5841 222.03 0.0098 0.000 88 91 -0.30902 89 91 -0.11650 90 92 0.13860 90 95 0.54556 90 96 0.21401 7 Singlet-A 5.6499 219.45 0.0964 0.000 87 92 -0.21284 88 91 0.49575 90 92 -0.16565 90 94 -0.21696 90 95 0.31213 8 Singlet-A 5.6986 217.57 0.0070 0.000 87 91 0.52322 90 96 -0.13549 90 97 0.42223 9 Singlet-A 5.8110 213.36 0.0208 0.000 88 92 -0.11473 89 92 0.65812 89 94 0.12617 90 97 0.15388 10 Singlet-A 5.8993 210.17 0.0128 0.000 87 91 -0.32995 88 92 -0.30426 89 92 -0.11830 89 94 -0.30443 90 96 -0.24292 90 97 0.33370 PT68817.700S Sat Jul 3 17:00:08 2021 GINC-CIBELES2-305 PAULAPLA 03-Jul-2021 0 Electronic spectrum bitertanol_RR CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335409 RMSD=2.976e-09 PG=C01 [X(C20H23N3O2)] 0 -3.6544172872 -1.5239423825 -1.2546700671 0 -1.0622533172 -1.2649086674 -0.306743049 0 -2.0779898257 0.8621250928 -0.3561040601 0 -2.4209342613 1.0292667237 -1.6667855021 0 -1.9942759229 3.0241205114 -0.6953608823 0 -4.6360234505 -0.6010896707 0.836819884 0 -3.3970187391 -1.220629765 0.1193009603 0 -2.0713948819 -0.4527381753 0.2765897677 0 -5.1827908177 0.6503801606 0.1270981145 0 -5.7326029761 -1.6844133189 0.8339917443 0 -4.2846706015 -0.2570161039 2.2949330491 0 0.2705789623 -0.9162554728 -0.1448956377 0 -1.8304982135 2.0612736568 0.200321172 0 0.7605144038 -0.1340555509 0.9001236653 0 1.1460696666 -1.4365197442 -1.0985534387 0 -2.3581462577 2.3391217697 -1.8166861886 0 3.0298659114 -0.3937122134 0.0370291387 0 2.1288867809 0.1192880837 0.9797312553 0 2.5078548774 -1.1809987707 -1.0028678212 0 4.4846774156 -0.1140401815 0.1326369452 0 4.9522648402 1.1359393811 0.5706005006 0 5.4316071707 -1.0924398724 -0.2122272622 0 6.3179993582 1.3969795788 0.6631360476 0 6.7972773586 -0.830041105 -0.1221884888 0 7.2476845966 0.4156485947 0.3167301012 0 -3.2025957514 -2.1828757328 0.6008459511 0 -1.876975691 -0.2822440484 1.3334505485 0 -4.5002173608 1.4993077833 0.1889193495 0 -5.3966853116 0.452769606 -0.9260305582 0 -6.1195243856 0.9518636462 0.6046039067 0 -6.0059977378 -1.9702877548 -0.1844003716 0 -6.6305103781 -1.3097250593 1.3331666753 0 -5.3992309707 -2.5823012336 1.3638521798 0 -5.1969307195 -0.0061361401 2.8431783304 0 -3.6140089981 0.6039584755 2.3626194659 0 -3.8108129538 -1.1043969853 2.8009551044 0 -3.5302664209 -0.7121359725 -1.7730249082 0 -1.5443659929 2.1781917108 1.2331401447 0 0.1061023644 0.2695515871 1.6604276416 0 0.7468632762 -2.0308698315 -1.9118454365 0 -2.5768830052 2.8145299523 -2.7600655943 0 2.4957996714 0.7133344591 1.8085954657 0 3.1694780032 -1.5790833036 -1.763270653 0 4.2431521491 1.9158794501 0.823574543 0 5.098491689 -2.072064123 -0.5356924471 0 6.655758757 2.3715083269 0.9981330141 0 7.509937303 -1.6030785798 -0.3877900317 0 8.3101468936 0.6193975797 0.3876547859 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/CONF62/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 CONF62 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 2129.9003426766 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 -0.0539021407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772179 0.000000 2.997643 2.357632 0.000000 2.865344 2.993154 1.365076 0.000000 4.873784 4.406298 2.190052 2.259457 0.000000 2.487878 3.810541 3.179245 3.719237 4.740101 0.000000 1.430402 2.373732 2.510720 3.033955 4.544146 1.560063 0.000000 2.449121 1.420656 1.459181 2.468851 3.610981 2.629294 1.540025 0.000000 2.995478 4.564579 3.149303 3.315030 4.059274 1.539102 2.586449 3.304543 0.000000 2.950782 4.825912 4.610573 4.958336 6.203572 1.541455 2.486128 3.902841 2.500650 0.000000 3.821257 4.262457 3.626281 4.563250 4.995360 1.538808 2.539656 3.001767 2.515849 2.503661 0.000000 4.123891 1.387154 2.953476 3.653142 4.578116 5.013765 3.689677 2.424323 5.680455 6.130781 5.209382 0.000000 4.277552 3.451203 1.344923 2.213536 1.325196 3.919730 3.637505 2.526678 3.637836 5.445928 3.973013 3.660516 0.000000 5.105540 2.461268 3.259999 4.250171 4.484252 5.417079 4.367540 2.917201 6.044484 6.675969 5.235886 1.394252 3.467353 0.000000 4.803820 2.352255 4.028593 4.373386 5.470068 6.154365 4.708442 3.634683 6.775828 7.149288 6.511522 1.395214 4.773006 2.416563 0.000000 4.113325 4.116832 2.096022 1.319899 1.363450 4.568880 4.183197 3.501216 3.822141 5.882337 5.230377 4.505836 2.103314 4.819098 5.201030 0.000000 6.901127 4.197928 5.274644 5.885497 6.120456 7.710287 6.480386 5.107224 8.279249 8.892802 7.656322 2.814216 5.447638 2.441784 2.434273 6.319440 0.000000 6.413997 3.708691 4.475944 5.341627 5.314551 6.804659 5.750770 4.296974 7.380357 8.067069 6.557826 2.406334 4.478339 1.393902 2.775921 5.734202 1.401292 0.000000 6.176942 3.638310 5.061880 5.442336 6.168206 7.399712 6.010688 4.810084 7.986038 8.457696 7.607078 2.410728 5.548090 2.787591 1.388850 6.060653 1.404885 2.401054 0.000000 8.375996 5.682077 6.652847 7.227209 7.246411 9.160801 7.959011 6.566393 9.697645 10.361023 9.033130 4.298744 6.679672 3.802476 3.796193 7.526095 1.484532 2.514311 2.517062 0.000000 9.191385 6.535154 7.096354 7.705929 7.309057 9.747995 8.687210 7.207089 10.156368 11.053966 9.499191 5.161552 6.855598 4.392294 4.887816 7.783887 2.513991 3.028602 3.717411 1.404599 0.000000 9.155803 6.496838 7.761126 8.263158 8.504306 10.134057 8.835778 7.546072 10.761878 11.228740 10.069252 5.164474 7.928069 4.896420 4.389738 8.661995 2.513704 3.714433 3.030063 1.404590 2.410034 0.000000 10.566876 7.905343 8.474524 9.051669 8.578288 11.136115 10.076170 8.599582 11.537457 12.439501 10.854265 6.524972 8.188620 5.769391 6.154764 9.072632 3.796104 4.391058 4.892723 2.434272 1.393533 2.783732 0.000000 10.535746 7.873715 9.038170 9.529860 9.616366 11.475735 10.204634 8.885647 12.073766 12.595322 11.356954 6.527307 9.105066 6.162145 5.766910 9.835482 3.795935 4.889716 4.392939 2.434279 2.783722 1.393562 2.409577 0.000000 11.184236 8.501062 9.360569 9.889037 9.656205 11.938457 10.771541 9.359538 12.434138 13.159243 11.720110 7.118080 9.226865 6.536505 6.531712 10.026126 4.303869 5.170057 5.172679 2.819338 2.419136 2.419145 1.395465 1.395442 0.000000 2.020217 2.499489 3.384157 4.008866 5.500273 2.147661 1.093436 2.092399 3.488975 2.589162 2.783838 3.771392 4.478379 4.471406 4.728202 5.196731 6.508654 5.819641 6.015389 7.974551 8.804385 8.740686 10.171577 10.116838 10.772252 0.000000 3.376312 2.078374 2.050508 3.319242 3.880964 2.821462 2.159921 1.088036 3.640534 4.132965 2.592697 2.683183 2.603501 2.676955 4.047938 4.126311 5.076439 4.041445 5.049048 6.476178 7.016531 7.514048 8.392063 8.812584 9.207616 2.430304 0.000000 3.455339 4.439163 2.563248 2.826305 3.063780 2.202246 2.935976 3.117266 1.091058 3.474331 2.750714 5.357880 2.728248 5.554186 6.492860 3.052247 7.765871 6.817247 7.597202 9.128767 9.467161 10.272255 10.829089 11.539326 11.798468 3.925810 3.371242 0.000000 2.655352 4.703322 3.392068 3.120282 4.271000 2.190175 2.809208 3.650178 1.092649 2.788919 3.480658 5.882371 4.071074 6.449055 6.812255 3.685690 8.523543 7.770288 8.071980 9.954063 10.478902 10.961255 11.859630 12.287575 12.705350 3.753932 4.246629 1.772572 0.000000 3.957685 5.596483 4.155119 4.341056 4.796023 2.160177 3.516715 4.297424 1.093789 2.674375 2.772236 6.699630 4.448593 6.971477 7.835431 4.683492 9.265207 8.298807 9.031320 10.668083 11.073372 11.759040 12.445624 13.059371 13.381057 4.281948 4.478109 1.759160 1.764776 0.000000 2.621952 4.995311 4.845750 4.903822 6.426438 2.189617 2.731482 4.242236 2.764526 1.092516 3.470643 6.364586 5.816897 7.094620 7.229983 5.877260 9.175045 8.479262 8.589444 10.658350 11.414999 11.471277 12.803816 12.854100 13.476050 2.919053 4.711920 3.800636 2.606239 3.028925 0.000000 3.949673 5.804894 5.319400 5.673722 6.662718 2.174052 3.454978 4.757764 2.718916 1.093529 2.745206 7.068559 5.973867 7.496464 8.148898 6.441176 9.789889 8.882231 9.433098 11.243591 11.862692 12.162653 13.245342 13.514941 14.021924 3.612379 4.863313 3.706496 3.119725 2.430369 1.769002 0.000000 3.319813 4.830713 5.084581 5.576597 6.875030 2.187567 2.722482 4.097764 3.467944 1.094574 2.741552 6.099080 5.970967 6.644653 7.086411 6.601850 8.809089 8.007415 8.371799 10.261571 11.027603 11.045848 12.394320 12.411025 13.039503 2.359433 4.206836 4.341454 3.802003 3.685865 1.771952 1.771000 0.000000 4.634161 5.348090 4.551602 5.396109 5.653381 2.166578 3.483416 4.068882 2.794335 2.672151 1.093495 6.296869 4.753077 6.267613 7.603743 5.939130 8.700855 7.560143 8.691150 10.054462 10.463036 11.112217 11.803175 12.382780 12.705483 3.707239 3.657542 3.129994 3.802293 2.603874 3.698475 2.456548 2.977576 0.000000 4.196949 4.138794 3.133283 4.223792 4.222791 2.196524 2.899773 2.801390 2.731444 3.473009 1.093456 4.867104 3.159147 4.671190 6.229094 4.696230 7.109486 5.926899 7.210395 8.430722 8.767861 9.556714 10.107518 10.799329 11.054298 3.322582 2.204955 2.512367 3.743796 3.080465 4.340007 3.717693 3.786397 1.763177 0.000000 4.080266 4.151883 4.103280 5.142469 5.706898 2.189091 2.715880 3.134111 3.480097 2.810452 1.094830 5.036983 4.550430 5.044973 6.315628 5.940595 7.412101 6.332006 7.375669 8.770170 9.315853 9.721201 10.649882 11.006890 11.435571 2.524584 2.563051 3.751971 4.339376 3.792402 3.805384 3.185476 2.602410 1.768978 1.774640 0.000000 0.971151 2.923462 2.568087 2.067459 4.180938 2.836604 1.963980 2.529133 2.863172 3.548541 4.162276 4.139915 3.804617 5.088291 4.779933 3.268936 6.812711 6.347830 6.105070 8.260060 8.992291 9.104718 10.362026 10.459318 11.036449 2.811709 3.545189 3.111352 2.357525 3.889251 3.199362 4.429114 4.102505 4.958381 4.340815 4.599333 0.000000 4.934300 3.802448 2.131310 3.240057 2.153400 4.176101 4.028020 2.848603 4.098252 5.711424 3.816662 3.842995 1.078080 3.281747 5.073596 3.160629 5.382283 4.218541 5.718775 6.543302 6.612977 7.839025 7.921615 8.970473 9.013685 4.708336 2.484841 3.207544 4.741251 4.778181 6.255035 6.168017 6.126937 4.550246 2.835023 4.286049 4.618963 0.000000 5.084872 2.754884 3.031139 4.246578 4.189150 4.891227 4.107015 2.679217 5.519830 6.212202 4.467523 2.166191 3.015394 1.081303 3.406492 4.737717 3.409360 2.139529 3.868547 4.653301 5.042186 5.807139 6.391662 7.011323 7.268360 4.252599 2.084224 4.989571 6.083092 6.351279 6.765947 6.926988 6.207231 5.440318 3.800543 4.304737 5.096615 2.559204 0.000000 4.478853 2.536918 4.332383 4.411285 5.877636 6.210870 4.685489 3.901580 6.819618 7.045789 6.794106 2.142737 5.277279 3.391941 1.083541 5.361620 3.419137 3.859324 2.156296 4.671766 5.820363 5.071112 7.029811 6.422801 7.294702 4.683476 4.524839 6.663874 6.699514 7.897879 6.970572 8.091712 6.986326 7.876451 6.650607 6.621273 4.477965 5.732091 4.296935 0.000000 4.716952 4.995469 3.136847 2.099225 2.155543 5.370671 5.024529 4.489080 4.450844 6.566301 6.156618 5.372701 3.144579 5.764492 5.890027 1.078806 7.039332 6.587464 6.701235 8.173731 8.402325 9.267783 9.635699 10.397893 10.570877 6.054858 5.180420 3.758395 4.110095 5.228846 6.425524 7.084908 7.355143 6.798320 5.674871 6.914154 3.784252 4.173333 5.763340 5.936722 0.000000 7.225937 4.587793 5.062372 6.029292 5.636516 7.316759 6.428005 4.956413 7.860798 8.625871 6.866796 3.379837 4.808361 2.134152 3.859425 6.272690 2.156206 1.083758 3.390128 2.729289 2.783064 3.995436 4.048291 4.961113 4.989458 6.505260 4.509779 7.223943 8.356877 8.702316 9.135339 9.359933 8.566827 7.795261 6.135851 6.637943 7.153562 4.335884 2.435067 4.942784 7.142814 0.000000 6.843045 4.486394 5.956134 6.169725 6.999591 8.285095 6.840427 5.735541 8.848977 9.273829 8.589599 3.385571 6.489041 3.871031 2.134562 6.775678 2.160017 3.389890 1.083711 2.733234 3.999579 2.785639 4.965641 4.051561 4.993709 6.823264 6.061202 8.491865 8.843560 9.914539 9.318542 10.281063 9.176498 9.679377 8.234339 8.353559 6.755610 6.731710 4.952114 2.468856 7.301925 4.297354 0.000000 8.861325 6.288271 6.516048 7.169241 6.514666 9.229034 8.288902 6.766317 9.535983 10.605560 8.922451 4.973958 6.107275 4.041888 4.952280 7.122307 2.724873 2.778892 3.992218 2.157847 1.084040 3.396365 2.144758 3.867571 3.396292 8.502268 6.522859 8.776265 9.905972 10.409723 11.007424 11.353446 10.653689 9.843176 8.113247 8.826010 8.606674 5.807919 4.530552 5.939982 7.756477 2.338722 4.478762 0.000000 8.799476 6.217612 7.755231 8.212149 8.735213 9.940238 8.563157 7.395221 10.656255 10.924235 9.967476 4.979694 8.101673 4.963415 4.042570 8.757908 2.724718 3.989622 2.779145 2.158076 3.396550 1.084094 3.867642 2.144640 3.396229 8.379263 7.440047 10.267180 10.801661 11.674258 11.110511 11.901398 10.680393 11.030891 9.563942 9.562704 8.822464 8.082141 5.935491 4.564227 9.366857 4.475281 2.339032 4.299175 0.000000 11.249417 8.630987 8.966078 9.554567 8.838378 11.677616 10.711402 9.201098 11.994675 13.036447 11.326245 7.272305 8.529320 6.406353 7.018108 9.443238 4.660179 5.056224 5.816306 3.411837 2.147395 3.868133 1.084440 3.394859 2.154083 10.866803 8.942170 11.219241 12.354974 12.859942 13.437621 13.790891 13.038280 12.228803 10.509719 11.175026 10.997422 8.205769 6.910489 7.922370 9.978076 4.551005 5.948670 2.461451 4.952074 0.000000 11.198239 8.579241 9.899827 10.353129 10.575237 12.248592 10.925434 9.672984 12.901493 13.299032 12.170524 7.275921 10.050726 7.026483 6.405602 10.722022 4.659837 5.813120 5.057401 3.411785 3.868129 2.147331 3.394924 1.084442 2.154155 10.773668 9.634387 12.417778 13.080410 13.902331 13.522452 14.247807 13.064217 13.208099 11.669531 11.771838 11.162381 9.945141 7.906877 6.945856 11.264409 5.944027 4.553253 4.952005 2.461075 4.295084 0.000000 12.265477 9.585128 10.417556 10.933655 10.636576 13.011328 11.853921 10.437347 13.495489 14.237471 12.768525 8.202225 10.244354 7.604424 7.599975 11.028556 5.388014 6.229658 6.232301 3.903483 3.402302 3.402387 2.156195 2.156290 1.084145 11.850799 10.270587 12.842086 13.770649 14.435131 14.559729 15.094328 14.112083 13.742708 12.086613 12.478508 12.109373 10.012797 8.309554 8.337558 11.543577 5.986195 5.990515 4.290843 4.290835 2.485875 2.486172 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713389 0.0908046 0.0865538 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 -1091.04012708518 -1091.10619475213 -0.066067666950 -1091.10623204298 -0.000037290850 -1091.10646955326 -0.000237510281 -1091.10649735136 -0.000027798096 -1091.10650222353 -0.000004872171 -1091.10650245469 -0.000000231157 -1091.10650249064 -0.000000035956 -1091.10650249209 -0.000000001449 -1091.10650249255 -0.000000000455 -1091.10650249242 0.000000000122 -1091.10650249 11 1.085938406827e+03 -6.798133115322e+03 2.491231891587e+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. PT48696.200S Sat Jul 3 17:50:58 2021 GINC-CIBELES2-305 PAULAPLA 03-Jul-2021 0 Single Point bitertanol_RR CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1065025 RMSD=5.809e-09 Dipole=0.188364,0.3796472,1.9520069 Quadrupole=6.0262258,-8.9217482,2.8955225,-3.5138711,-9.0463894,1.5146216 PG=C01 [X(C20H23N3O2)] 0 -3.6544172872 -1.5239423825 -1.2546700671 0 -1.0622533172 -1.2649086674 -0.306743049 0 -2.0779898257 0.8621250928 -0.3561040601 0 -2.4209342613 1.0292667237 -1.6667855021 0 -1.9942759229 3.0241205114 -0.6953608823 0 -4.6360234505 -0.6010896707 0.836819884 0 -3.3970187391 -1.220629765 0.1193009603 0 -2.0713948819 -0.4527381753 0.2765897677 0 -5.1827908177 0.6503801606 0.1270981145 0 -5.7326029761 -1.6844133189 0.8339917443 0 -4.2846706015 -0.2570161039 2.2949330491 0 0.2705789623 -0.9162554728 -0.1448956377 0 -1.8304982135 2.0612736568 0.200321172 0 0.7605144038 -0.1340555509 0.9001236653 0 1.1460696666 -1.4365197442 -1.0985534387 0 -2.3581462577 2.3391217697 -1.8166861886 0 3.0298659114 -0.3937122134 0.0370291387 0 2.1288867809 0.1192880837 0.9797312553 0 2.5078548774 -1.1809987707 -1.0028678212 0 4.4846774156 -0.1140401815 0.1326369452 0 4.9522648402 1.1359393811 0.5706005006 0 5.4316071707 -1.0924398724 -0.2122272622 0 6.3179993582 1.3969795788 0.6631360476 0 6.7972773586 -0.830041105 -0.1221884888 0 7.2476845966 0.4156485947 0.3167301012 0 -3.2025957514 -2.1828757328 0.6008459511 0 -1.876975691 -0.2822440484 1.3334505485 0 -4.5002173608 1.4993077833 0.1889193495 0 -5.3966853116 0.452769606 -0.9260305582 0 -6.1195243856 0.9518636462 0.6046039067 0 -6.0059977378 -1.9702877548 -0.1844003716 0 -6.6305103781 -1.3097250593 1.3331666753 0 -5.3992309707 -2.5823012336 1.3638521798 0 -5.1969307195 -0.0061361401 2.8431783304 0 -3.6140089981 0.6039584755 2.3626194659 0 -3.8108129538 -1.1043969853 2.8009551044 0 -3.5302664209 -0.7121359725 -1.7730249082 0 -1.5443659929 2.1781917108 1.2331401447 0 0.1061023644 0.2695515871 1.6604276416 0 0.7468632762 -2.0308698315 -1.9118454365 0 -2.5768830052 2.8145299523 -2.7600655943 0 2.4957996714 0.7133344591 1.8085954657 0 3.1694780032 -1.5790833036 -1.763270653 0 4.2431521491 1.9158794501 0.823574543 0 5.098491689 -2.072064123 -0.5356924471 0 6.655758757 2.3715083269 0.9981330141 0 7.509937303 -1.6030785798 -0.3877900317 0 8.3101468936 0.6193975797 0.3876547859