Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bitertanol_RR CONF57 water EM64L-G16RevC.01 5-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-2508714/Gau-18083.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508714/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF57/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 CONF57 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 1.4059 0.9632 1.4006 1.3618 1.3381 1.4438 1.3349 1.3066 1.309 1.3473 1.5452 1.5305 1.5307 1.5313 1.5462 1.0982 1.0923 1.0913 1.091 1.0916 1.0917 1.0898 1.0924 1.0896 1.0917 1.0925 1.392 1.3894 1.0787 1.3817 1.0825 1.388 1.0809 1.0785 1.397 1.3918 1.4757 1.0825 1.0824 1.3965 1.3962 1.3868 1.0829 1.3871 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 48 108.4139 120.8013 121.5208 109.7261 128.6439 102.2808 102.1531 111.4873 111.5878 107.7533 108.9 108.0144 109.0007 108.0325 109.9588 110.7811 113.1268 107.9528 106.9892 109.0454 107.3551 112.6879 112.1161 105.787 109.9241 112.1878 113.2271 109.214 108.1092 107.2851 106.5003 109.7028 112.4543 112.7176 107.2747 106.534 107.8455 112.3125 110.2092 111.3499 107.4978 107.9129 107.3492 115.488 125.019 119.4691 110.4233 123.2429 126.3276 120.2103 119.62 120.1635 119.6018 122.6384 117.7563 115.4153 121.4971 123.0864 117.568 121.2345 121.1958 121.3208 118.5838 120.0835 121.8234 118.0915 120.0793 120.7083 120.947 118.3439 120.8522 119.8903 119.2442 120.8068 119.9378 119.2459 120.2544 119.5957 120.1474 120.295 119.6007 120.1029 119.4476 120.2668 120.2856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -157.4876 78.6172 -39.4369 79.3792 -158.9411 -37.7679 -165.7544 16.0442 -176.8766 -0.3656 69.3093 -49.4362 -169.2481 -106.4846 134.7699 14.958 0.381 179.5276 176.5726 -4.2808 0.247 -179.3704 -0.2104 -179.3244 -0.0299 179.5807 -176.5302 -54.5665 63.6216 -54.5158 67.448 -174.3639 65.1099 -172.9263 -54.7382 -53.3537 69.352 -172.1669 -176.9074 -54.2017 64.2794 64.8496 -172.4447 -53.9636 179.4495 60.1553 -62.0196 -57.0566 -176.3508 61.4742 60.5636 -58.7305 179.0945 -62.8186 177.3539 58.3376 176.6139 56.7864 -62.2299 58.4353 -61.3921 179.5916 -155.1443 -35.4061 81.9596 83.9774 -156.2843 -38.9186 -34.77 84.9682 -157.666 -177.4946 1.5969 0.8135 179.905 177.2953 -2.0078 -0.8398 179.857 -0.1776 178.567 -179.264 -0.5195 0.2379 179.3676 179.5748 -1.2955 -0.4181 -179.144 179.1255 0.3996 0.3881 -178.7246 -179.1557 1.7316 -142.6567 37.0132 36.8703 -143.4598 179.711 1.0472 0.0327 -178.6311 -179.6294 1.5017 0.0481 -178.8208 -0.0952 -179.527 178.5771 -0.8546 -0.067 -179.6448 178.8097 -0.7681 0.076 -179.8691 179.5046 -0.4405 0.0043 179.9494 179.58 -0.4749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 713 A 688 A 1084 713 2135.6754529693 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= 1.12D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 5.78D-07 NBFU= 685 Berny optimization. local minimum Step number 175 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00233 0.00278 0.00347 0.00417 0.00457 0.00485 0.00650 0.01043 0.01302 0.01675 0.01868 0.01946 0.02144 0.02196 0.02210 0.02220 0.02226 0.02238 0.02241 0.02247 0.02252 0.02259 0.02279 0.02301 0.02377 0.02512 0.02614 0.02659 0.02833 0.02966 0.03403 0.04434 0.04822 0.05007 0.05338 0.05365 0.05452 0.05603 0.05660 0.05673 0.05727 0.05861 0.06266 0.06828 0.07158 0.07688 0.09549 0.11998 0.14024 0.14457 0.14943 0.15481 0.15672 0.15864 0.15934 0.15960 0.15980 0.15990 0.15998 0.16005 0.16007 0.16021 0.16040 0.16045 0.16068 0.16085 0.16113 0.16156 0.16236 0.16577 0.18377 0.19328 0.20331 0.21369 0.21908 0.22007 0.22029 0.22890 0.23368 0.23472 0.24276 0.24975 0.25568 0.26268 0.26496 0.28571 0.29012 0.29291 0.29787 0.30829 0.32287 0.33249 0.34074 0.34439 0.34551 0.34602 0.34618 0.34671 0.34712 0.34831 0.34880 0.35088 0.35526 0.35560 0.35675 0.35690 0.35721 0.35736 0.35751 0.35814 0.36014 0.36161 0.36267 0.36518 0.37144 0.39130 0.42474 0.42633 0.42998 0.43659 0.44024 0.44438 0.45124 0.46122 0.46719 0.47358 0.47532 0.47778 0.48138 0.48713 0.49470 0.50333 0.53980 0.54993 0.55991 0.58623 0.62761 -2.47107252e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.70212 1.82353 2.66705 2.61130 2.57527 2.76140 2.54016 2.49527 2.50469 2.57675 2.93437 2.90858 2.91002 2.91043 2.93473 2.06896 2.05948 2.06562 2.06382 2.06691 2.06677 2.06326 2.06695 2.06362 2.06689 2.06852 2.63905 2.63510 2.03811 2.62256 2.04753 2.63595 2.04250 2.03872 2.65600 2.64640 2.80499 2.04789 2.04801 2.65431 2.65428 2.63329 2.04856 2.63345 2.04858 2.63710 2.04933 2.63707 2.04930 2.04871 1.89550 2.10257 2.12564 1.91461 2.23561 1.78729 1.79196 1.93659 1.93970 1.87927 1.90556 1.89453 1.90735 1.88806 1.91738 1.91585 1.98383 1.89746 1.86067 1.91834 1.86435 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-0.00006 -0.00006 -0.00008 -0.00008 0.00001 0.00002 0.00004 0.00004 0.00010 0.00011 0.00008 0.00008 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 2.70211 1.82352 2.66706 2.61130 2.57530 2.76139 2.54016 2.49526 2.50470 2.57675 2.93439 2.90858 2.91003 2.91043 2.93474 2.06896 2.05949 2.06562 2.06382 2.06691 2.06677 2.06325 2.06695 2.06362 2.06689 2.06852 2.63905 2.63509 2.03811 2.62255 2.04753 2.63595 2.04249 2.03872 2.65600 2.64639 2.80499 2.04789 2.04801 2.65431 2.65428 2.63329 2.04856 2.63345 2.04858 2.63710 2.04932 2.63707 2.04930 2.04871 1.89553 2.10258 2.12563 1.91459 2.23561 1.78729 1.79196 1.93660 1.93970 1.87925 1.90556 1.89453 1.90735 1.88806 1.91739 1.91585 1.98383 1.89745 1.86067 1.91834 1.86436 1.95210 1.94701 1.84935 1.93412 1.94699 1.95874 1.90274 1.88741 1.88699 1.87844 1.90944 1.94771 1.95476 1.88447 1.87515 1.88960 1.94675 1.91934 1.93522 1.88580 1.88981 1.88508 2.00613 2.18213 2.09492 1.92453 2.14379 2.21486 2.09460 2.07758 2.11092 2.08137 2.12687 2.07485 2.00624 2.12459 2.15235 2.05278 2.11453 2.11587 2.11610 2.07475 2.09210 2.12657 2.06527 2.09105 2.11039 2.11050 2.06230 2.11037 2.08849 2.08415 2.11026 2.08897 2.08379 2.09979 2.08754 2.09582 2.09984 2.08767 2.09564 2.08380 2.09953 2.09986 -2.74281 1.36577 -0.67487 1.45275 -2.71544 -0.59640 2.98889 -0.15787 3.03779 0.01637 0.99022 -1.07441 3.10233 -2.29528 1.92328 -0.18316 -0.01778 3.12613 -3.02954 0.11437 -0.01014 3.12707 0.01067 -3.13336 0.00002 -3.13711 -3.05279 -0.91835 1.15079 -0.92895 1.20550 -3.00855 1.15943 -2.98931 -0.92017 -0.94171 1.17953 -3.02436 -3.08541 -0.96418 1.11512 1.12001 -3.04194 -0.96264 3.12393 1.03961 -1.08212 -1.01740 -3.10172 1.05973 1.05237 -1.03194 3.12951 -1.05462 3.13668 1.05305 3.13082 1.03893 -1.04469 1.05419 -1.03770 -3.12133 -2.70830 -0.61161 1.44449 1.45673 -2.72977 -0.67366 -0.63341 1.46328 -2.76380 3.13939 -0.01594 0.00268 3.13053 3.14004 -0.01641 -0.00696 3.11977 0.00269 3.12072 -3.12489 -0.00686 0.00609 3.12180 -3.12109 -0.00538 -0.00359 -3.12138 3.13927 0.02148 -0.00084 -3.11618 3.13949 0.02415 -2.50547 0.63525 0.63743 -2.50503 -3.14037 0.02100 0.00207 -3.11975 -3.14065 0.02017 0.00010 -3.12226 -0.00261 -3.13507 3.11926 -0.01321 -0.00174 -3.13450 3.12068 -0.01208 0.00094 -3.14043 3.13336 -0.00801 0.00122 -3.14060 3.13394 -0.00788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001075 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.901876e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4299 0.965 1.4113 1.3818 1.3628 1.4613 1.3442 1.3204 1.3254 1.3636 1.5528 1.5392 1.5399 1.5401 1.553 1.0948 1.0898 1.0931 1.0921 1.0938 1.0937 1.0918 1.0938 1.092 1.0938 1.0946 1.3965 1.3944 1.0785 1.3878 1.0835 1.3949 1.0808 1.0788 1.4055 1.4004 1.4843 1.0837 1.0838 1.4046 1.4046 1.3935 1.0841 1.3936 1.0841 1.3955 1.0845 1.3955 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.6043 120.4684 121.7902 109.699 128.0907 102.4041 102.6717 110.9586 111.1367 107.6743 109.1805 108.5485 109.2829 108.178 109.8576 109.7702 113.665 108.7167 106.6087 109.913 106.8192 111.8469 111.5562 105.9604 110.8165 111.5544 112.2279 109.0191 108.141 108.116 107.6266 109.4032 111.5955 112.0 107.9717 107.4382 108.2656 111.5407 109.9695 110.8803 108.0485 108.2779 108.0073 114.9435 125.0262 120.0296 110.2669 122.8306 126.9023 120.0117 119.037 120.9465 119.2542 121.8606 118.8799 114.9487 121.7304 123.3204 117.6159 121.1536 121.2304 121.2437 118.874 119.8685 121.8436 118.3318 119.808 120.9168 120.922 118.1611 120.9154 119.6619 119.4131 120.9092 119.6893 119.3925 120.3091 119.6074 120.0814 120.312 119.6145 120.0716 119.393 120.2939 120.3131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -157.1516 78.2535 -38.6669 83.2335 -155.5855 -34.1744 171.2586 -9.0368 174.0556 0.9303 56.7404 -61.5539 177.7555 -131.4919 110.2138 -10.4769 -1.0108 179.1187 -173.5833 6.5462 -0.5763 179.1709 0.6064 -179.5297 0.0012 -179.7415 -174.9166 -52.6234 65.9303 -53.2295 69.0637 -172.3826 66.4259 -171.2809 -52.7272 -53.955 67.5832 -173.2813 -176.7801 -55.2419 63.8936 64.1736 -174.2882 -55.1528 178.9796 59.5571 -62.0093 -58.3018 -177.7242 60.7094 60.2871 -59.1353 179.2983 -60.4333 179.7105 60.3274 179.3747 59.5184 -59.8647 60.3927 -59.4635 -178.8466 -155.1762 -35.0448 82.7621 83.4633 -156.4052 -38.5984 -36.2938 83.8377 -158.3554 179.8744 -0.915 0.1539 179.3645 179.9127 -0.9392 -0.3967 178.7514 0.1514 178.801 -179.0439 -0.3942 0.3469 178.8644 -178.8268 -0.3092 -0.2022 -178.8386 179.8713 1.2349 -0.0489 -178.545 179.8776 1.3814 -143.5589 36.3912 36.5173 -143.5327 -179.9297 1.2021 0.1189 -178.7493 -179.946 1.1549 0.0053 -178.8937 -0.1501 -179.6269 178.7209 -0.7559 -0.0993 -179.5932 178.803 -0.6909 0.0542 -179.9328 179.5285 -0.4584 0.0693 -179.9438 179.5609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522708401 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 3.565360 0.000000 2.693902 2.316451 0.000000 2.946119 2.957873 1.338135 0.000000 4.319298 4.273312 2.171407 2.243594 0.000000 2.389426 3.164968 3.815855 4.466556 5.889098 0.000000 1.405949 2.375739 2.481148 2.942151 4.550768 1.545205 0.000000 2.418953 1.400577 1.443812 2.428033 3.576624 2.579731 1.546158 0.000000 3.751422 2.941698 4.437122 5.154648 6.582772 1.530506 2.542172 3.010465 0.000000 2.841472 4.035734 4.224921 5.131921 6.047226 1.530695 2.543845 3.141680 2.490618 0.000000 2.874469 4.394864 4.952852 5.305883 6.957222 1.531329 2.485082 3.889211 2.477302 2.492851 0.000000 4.781953 1.361849 3.040163 3.811119 4.577046 4.232979 3.649300 2.402007 3.709799 4.857436 5.569767 0.000000 3.643191 3.331728 1.334901 2.185953 1.309016 4.845067 3.663232 2.504740 5.461515 4.912081 6.060292 3.626217 0.000000 5.884118 2.328921 4.135393 4.601074 5.480412 5.253084 4.685235 3.623314 4.501292 6.064518 6.436031 1.392015 4.736765 0.000000 5.268117 2.440663 3.402106 4.458680 4.598408 4.723510 4.305516 2.895566 4.269281 4.920824 6.202361 1.389435 3.527478 2.402338 0.000000 3.898106 4.014171 2.059546 1.306644 1.347326 5.621813 4.129300 3.450240 6.349179 6.083087 6.492767 4.592782 2.066738 5.342616 5.002287 0.000000 7.507819 4.166168 5.468385 6.233265 6.317995 6.792028 6.417772 5.089842 5.974868 7.160279 8.171050 2.808331 5.535127 2.422285 2.429167 6.652370 0.000000 7.145395 3.607781 5.217864 5.754161 6.271174 6.436049 5.968217 4.794950 5.568171 7.094105 7.678386 2.404630 5.567307 1.381672 2.770873 6.317374 1.397022 0.000000 6.654337 3.680902 4.664350 5.644128 5.524348 6.017202 5.679860 4.277378 5.385050 6.154729 7.488049 2.400462 4.591776 2.759919 1.387968 6.036512 1.391807 2.385063 0.000000 8.960724 5.641151 6.866224 7.619721 7.506782 8.196991 7.882393 6.543179 7.309557 8.486994 9.579187 4.283970 6.800008 3.776374 3.781851 7.930642 1.475741 2.503513 2.498536 0.000000 9.610106 6.470155 7.653683 8.557225 8.307064 8.681414 8.553617 7.233558 7.755824 8.768296 10.096428 5.132632 7.498703 4.855735 4.361598 8.868282 2.496572 3.692745 3.006463 1.396502 0.000000 9.872052 6.466856 7.646617 8.219953 8.105906 9.242401 8.798714 7.464229 8.358969 9.658887 10.573461 5.149874 7.578524 4.369344 4.872766 8.443236 2.499260 3.015297 3.692854 1.396196 2.398116 0.000000 10.990915 7.836535 8.986750 9.862260 9.511096 10.054221 9.939665 8.612333 9.095790 10.115426 11.460719 6.491115 8.768418 6.117171 5.733822 10.107943 3.773019 4.862750 4.363835 2.420719 1.386824 2.770827 0.000000 11.220910 7.833806 8.981148 9.571496 9.336673 10.542342 10.151432 8.807154 9.614965 10.896523 11.882968 6.504736 8.837412 5.738438 6.131807 9.737771 3.774608 4.370162 4.862389 2.420109 2.769834 1.387056 2.398187 0.000000 11.736167 8.442712 9.588221 10.324608 9.983725 10.914157 10.671717 9.323147 9.950306 11.108214 12.294001 7.086325 9.377941 6.494785 6.500345 10.507064 4.278269 5.142546 5.139720 2.802542 2.406530 2.407268 1.388447 1.388501 0.000000 2.068444 2.409139 2.908082 2.949734 4.931903 2.154045 1.098231 2.142201 2.787889 3.473381 2.642864 3.767798 4.220856 4.525375 4.717937 4.241696 6.561265 5.885700 6.036677 8.032464 8.830808 8.825138 10.203392 10.198465 10.829032 0.000000 2.858886 2.082061 2.033694 3.273895 3.850683 2.679604 2.175973 1.092326 3.056456 2.705558 4.151214 2.620460 2.589005 3.990128 2.581148 4.074252 4.973320 4.965618 3.933703 6.358195 6.856272 7.421430 8.228730 8.705477 9.067738 3.027798 0.000000 4.079803 2.811855 4.604827 5.096753 6.766010 2.189695 2.765346 3.260553 1.091261 3.462154 2.780092 3.634936 5.755318 4.134121 4.500481 6.354244 5.921626 5.272893 5.564038 7.263907 7.858105 8.180016 9.181536 9.458123 9.913631 2.569115 3.611379 0.000000 4.142976 2.592397 4.217805 5.127345 6.271316 2.202254 2.905258 2.790179 1.091043 2.727406 3.456417 3.004102 5.071708 3.879559 3.342400 6.219937 5.038697 4.800989 4.381841 6.340264 6.718515 7.456442 8.060958 8.685318 8.957830 3.301296 2.591289 1.766742 0.000000 4.534934 4.007396 5.475744 6.213774 7.602024 2.152583 3.478062 4.049956 1.091578 2.748623 2.646181 4.654470 6.449814 5.371013 5.091218 7.403174 6.670204 6.326406 6.093619 7.914808 8.226232 9.009846 9.520172 10.204527 10.439982 3.730005 3.956194 1.757915 1.748836 0.000000 3.840331 4.835938 5.280746 6.192650 7.115151 2.159059 3.487325 4.117118 2.695927 1.091680 2.727113 5.558615 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6.545151 5.006353 4.485530 7.287415 7.090444 7.265472 5.602406 3.140885 6.532810 5.772483 1.078844 7.631804 7.473111 6.828487 8.876365 9.690289 9.473920 10.917777 10.727349 11.399564 4.936794 5.177524 7.185662 7.192481 8.347552 8.176462 6.913057 6.911206 7.079694 8.330184 7.211764 3.903450 4.170242 6.728206 5.369180 0.000000 8.054687 4.475966 6.403093 6.744484 7.982430 7.000065 6.749097 5.759218 5.868475 7.762074 8.112551 3.386390 7.219739 2.133741 3.871976 7.663781 2.160298 1.083695 3.388985 2.733249 4.002342 2.781178 4.967484 4.048070 4.993020 6.587642 5.899002 5.446457 5.170260 6.450309 8.171120 8.666774 7.272985 8.980917 8.521182 7.885437 8.234880 7.412286 2.468365 4.952488 8.295985 0.000000 7.255119 4.588944 5.116956 5.996223 5.927525 6.837644 6.427552 4.947122 6.316791 6.821271 8.348519 3.379676 5.098973 3.858463 2.134265 6.371447 2.155131 3.389429 1.083760 2.728766 2.780132 3.997295 4.046837 4.963056 4.990097 6.881938 4.467386 6.571683 5.288672 7.009658 7.397202 7.468688 5.876972 8.909098 8.837401 8.622394 7.521302 4.782983 4.941785 2.431248 7.208615 4.296491 0.000000 9.125571 6.280503 7.262492 8.171463 8.238907 8.222112 8.149835 6.813469 7.378365 8.138553 9.688841 4.975304 7.336650 4.955412 4.041632 8.658803 2.724055 3.995081 2.775540 2.157575 1.084051 3.396156 2.144917 3.867523 3.396387 8.583520 6.248091 7.637790 6.301007 7.811693 8.455119 8.935729 7.199499 10.394630 9.970276 9.965481 9.512432 6.926779 5.944417 4.525451 9.498835 4.483132 2.331754 0.000000 9.763772 6.215546 7.675336 7.934374 8.788854 9.021178 8.586761 7.372459 8.017933 9.649393 10.233623 4.979324 8.229614 4.036647 4.964990 8.574095 2.724619 2.774635 3.991095 2.157862 3.396365 1.084060 3.867643 2.144780 3.396338 8.477749 7.445813 7.671290 7.221219 8.648640 10.132895 10.484838 9.012519 11.027665 10.706539 10.045228 9.844383 8.394632 4.556726 5.935605 9.082909 2.329382 4.478101 4.298736 0.000000 11.576814 8.624160 9.619165 10.441602 10.429411 10.642822 10.586201 9.240288 9.712331 10.558351 12.084294 7.273756 9.638622 7.020020 6.407078 10.851851 4.659810 5.818305 5.054980 3.411849 2.147329 3.868173 1.084456 3.394966 2.154188 10.968317 8.704947 9.908646 8.650489 10.070085 10.809492 11.367457 9.617966 12.824940 12.319025 12.322970 11.935791 9.232515 7.925369 6.906514 11.610560 5.951640 4.548438 2.461671 4.952090 0.000000 12.086896 8.576616 9.939558 10.263778 10.879134 11.266717 10.924919 9.660699 10.199064 11.757752 12.519389 7.276355 10.341770 6.401797 7.028467 10.794004 4.659989 5.055206 5.814658 3.411883 3.868065 2.147469 3.394891 1.084441 2.154055 10.884402 9.601072 9.926711 9.334897 10.722310 12.159929 12.618445 11.037025 13.338738 12.914126 12.381465 12.204355 10.385623 6.940887 7.906434 11.284037 4.548240 5.946835 4.951956 2.461525 4.295093 0.000000 12.881063 9.580179 10.768951 11.347283 11.596007 11.972960 11.788555 10.451013 10.930303 12.161158 13.338733 8.203168 10.949380 7.598949 7.605940 11.789870 5.387848 6.232189 6.230044 3.903509 3.402204 3.402424 2.156169 2.156355 1.084129 11.964276 10.134696 10.891961 9.943112 11.345489 12.467117 13.013937 11.308155 14.139376 13.634148 13.390827 13.122706 10.750933 8.336568 8.307368 12.403780 5.989721 5.986983 4.290953 4.291019 2.485943 2.486070 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4135981 0.0989267 0.0880388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.3623209684 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 -0.0522889899 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 2115.2991913417 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 -0.0517050894 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 2122.4400367239 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 -0.0522988240 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 2120.5808353676 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 -0.0521778784 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 2121.0523867528 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 -0.0522461479 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 2120.6745077638 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 -0.0522245696 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 2120.4005887374 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 -0.0522204252 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 2120.0351497471 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 -0.0522262185 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 2120.0474741912 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 -0.0522525966 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 2119.3416729744 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 -0.0522457418 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 2119.1702437530 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 -0.0522796032 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 2119.4073973711 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 -0.0522788138 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 2119.3036255340 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 -0.0523198179 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 2119.2774937088 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 -0.0523220588 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 2119.3157711329 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 -0.0523236504 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 2119.2167575803 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 -0.0523347008 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 2119.1414544463 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 -0.0523450463 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 2117.4380394295 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 -0.0525759593 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 2121.7370970199 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 -0.0522884053 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 2124.7841095398 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 -0.0524265961 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 2116.6727788430 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 -0.0521601331 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 2119.6494518965 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 -0.0520684875 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 2113.7786577738 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 -0.0519864618 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 2125.6223642266 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 -0.0523294339 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 2113.4447767322 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 -0.0519099484 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 2126.0581469709 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 -0.0523625945 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 2113.2936593568 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 -0.0518837413 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 2125.9414712893 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 -0.0523303866 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 2113.3139238754 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 -0.0518684677 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 2125.9040162733 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 -0.0523047146 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 2113.3100766363 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 -0.0518549078 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 2126.0221284670 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 -0.0522867597 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 2113.2342332295 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 -0.0518404191 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 2126.3057972869 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 -0.0522781525 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 2113.0179049115 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 -0.0518245381 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 2126.7196051588 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 -0.0522768537 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 2112.6528401036 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 -0.0518091367 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 2127.0576571016 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 -0.0522736027 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 2112.6813270941 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 -0.0518130559 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 2127.5563084623 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 -0.0522750597 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 2112.5886988605 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 -0.0518183818 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 2127.6712813843 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 -0.0522670119 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 2113.9199392632 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 -0.0518684441 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 2125.7884926374 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 -0.0522024863 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 2115.1974087600 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 -0.0519199231 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 2124.2122787213 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 -0.0521545975 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 2116.1982478646 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 -0.0519646616 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 2123.3717230001 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 -0.0521406839 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 2116.8406995602 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 -0.0520007727 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 2123.2712035001 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 -0.0521623010 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 2117.2850403467 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 -0.0520361809 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 2123.4782292487 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 -0.0522003597 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 2117.5422781791 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 -0.0520685325 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 2123.8040515145 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 -0.0522425178 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 2117.5809984133 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 -0.0520915218 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 2124.2258128861 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 -0.0522840874 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 2117.2343035783 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 -0.0520927452 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 2125.1116972254 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 -0.0523404397 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 2116.3527000546 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 -0.0520644542 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 2126.7310203377 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 -0.0524224024 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 2114.8972448488 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 -0.0520062271 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 2127.9686620854 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 -0.0524901742 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 2115.5795965332 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 -0.0520276100 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 2127.0837125137 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 -0.0524888256 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 2115.8688780242 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 -0.0520419656 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 2126.7100023193 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 -0.0524952645 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 2116.0532459591 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 -0.0520557155 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 2126.5405353792 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 -0.0525040860 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 2116.1636504070 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 -0.0520687622 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 2126.4946088784 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 -0.0525141379 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 2116.2294830288 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 -0.0520813477 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 2126.5210902790 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 -0.0525246932 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 2116.2686273266 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 -0.0520934587 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 2126.5907060495 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 -0.0525352145 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 2116.2934276690 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 -0.0521049614 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 2126.6826485109 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 -0.0525452374 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 2116.3104392176 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 -0.0521156381 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 2126.7823248012 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 -0.0525544904 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 2116.3214817300 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 -0.0521252966 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 2126.8819843336 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 -0.0525629029 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 2116.3304997288 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 -0.0521339312 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 2126.9724538149 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 -0.0525703752 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 2116.3391064958 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 -0.0521415806 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 2127.0492852944 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 -0.0525769403 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 2116.3471674670 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 -0.0521483495 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 2127.1127405777 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 -0.0525827255 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 2116.3547435311 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 -0.0521543733 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 2127.1641852709 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 -0.0525878622 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 2116.3619655453 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 -0.0521597788 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 2127.2051641656 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 -0.0525924661 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 2116.3686760374 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 -0.0521646696 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 2127.2375545299 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 -0.0525966400 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 2116.3743043447 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 -0.0521691302 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 2127.2641225975 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 -0.0526004918 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 2116.3790918279 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 -0.0521732371 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 2127.2859185379 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 -0.0526040766 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 2116.3834542596 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 -0.0521770336 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 2127.3028815197 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 -0.0526074158 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 2116.3871573605 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 -0.0521805474 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 2127.3160066477 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 -0.0526105453 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 2116.3901519495 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 -0.0521838085 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 2127.3260624894 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 -0.0526134926 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 2116.3924063705 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 -0.0521868445 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 2127.3335135389 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 -0.0526162771 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 2116.3938840172 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 -0.0521896790 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 2127.3385566444 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 -0.0526189098 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 2116.3945437550 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 -0.0521923311 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 2127.3416143979 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 -0.0526214060 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 2116.3944317903 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 -0.0521948187 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 2127.3431073928 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 -0.0526237806 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 2116.3936268406 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 -0.0521971592 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 2127.3433781684 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 -0.0526260480 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 2116.3921142862 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 -0.0521993664 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 2127.3428434586 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 -0.0526282215 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 2116.3899705733 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 -0.0522014533 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 2127.3416976355 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 -0.0526303110 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 2116.3872718100 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 -0.0522034325 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 2127.3400694083 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 -0.0526323258 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 2116.3840474120 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 -0.0522053155 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 2127.3381546515 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 -0.0526342743 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 2116.3803191098 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 -0.0522071129 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 2127.3361565263 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 -0.0526361652 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 2116.3761939429 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 -0.0522088347 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 2119.1402994477 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 -0.0523449911 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 2121.0363699663 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 -0.0524140943 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 2116.3950324567 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 -0.0526334817 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 2115.3032690850 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 -0.0524716565 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 2123.5199968853 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 -0.0526356643 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 2113.0257174876 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 -0.0524883864 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 2124.7661780285 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 -0.0526554480 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 2113.1293667642 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 -0.0524447125 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 2124.4517743107 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 -0.0526550930 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 2113.3998676415 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 -0.0524188056 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 2124.1560583431 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 -0.0526478371 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 2113.7779169580 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 -0.0524131894 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 2123.8154058328 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 -0.0526362123 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 2114.2832674804 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 -0.0524188115 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 2123.4400441610 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 -0.0526226822 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 2115.0906784466 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 -0.0524350036 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 2123.0157658683 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 -0.0526080821 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 2115.6728096519 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 -0.0524470154 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 2122.6861629667 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 -0.0525954449 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 2116.1123339347 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 -0.0524561417 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 2122.4241196887 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 -0.0525844164 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 2116.4502024119 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 -0.0524629569 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 2122.2108166842 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 -0.0525746603 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 2116.7138634069 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 -0.0524679255 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 2122.0333547252 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 -0.0525658747 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 2116.9211902646 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 -0.0524713996 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 2121.8842536464 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 -0.0525579665 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 2117.0827707827 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 -0.0524736094 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 2121.7586579007 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 -0.0525508696 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 2117.2066044513 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 -0.0524747469 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 2119.1400022689 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 -0.0523450118 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 2119.0273652883 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 -0.0523585969 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 2117.1052091813 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 -0.0524816694 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 2119.2268755905 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 -0.0524974488 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 2118.4536956345 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 -0.0524657001 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 2119.0691651747 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 -0.0523762027 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 2118.3012123251 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 -0.0525410651 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 2118.7034182651 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 -0.0524669434 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 2119.0357738331 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 -0.0523581795 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 2122.0288165412 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 -0.0529412067 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 2120.1016364324 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 -0.0527242828 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 2118.8577220501 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 -0.0524959860 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 2119.5388809182 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 -0.0528533320 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 2119.5367315552 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 -0.0525841354 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 2119.4393311982 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 -0.0525545674 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 2119.2576036459 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 -0.0525281700 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 2119.3323317631 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 -0.0525414763 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 2119.3617022090 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 -0.0525308807 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 2119.3826081340 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 -0.0525324090 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 2119.3740697067 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 -0.0525305904 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 2119.3649229847 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 -0.0525296521 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= 1.19D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.74D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39464277634 -1090.66340108559 -0.268758309251 -1090.98927536950 -0.325874283909 -1091.01702376473 -0.027748395229 -1091.02674850915 -0.009724744427 -1091.02727107168 -0.000522562524 -1091.02732259844 -0.000051526768 -1091.02732576891 -0.000003170466 -1091.02732596350 -0.000000194585 -1091.02732599530 -0.000000031809 -1091.02732599658 -0.000000001277 -1091.02732599679 -0.000000000211 -1091.02732599683 -0.000000000036 -1091.02732599691 -0.000000000085 -1091.02732600 14 1.086974015191e+03 -6.810091473513e+03 2.496457000677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 5.63292458e-01 -1.22633431e+00 3.76473130e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011995209 0.008450172 0.000697075 -0.006456025 -0.009449989 -0.006688800 0.002290223 -0.004415079 0.009114526 -0.007758200 -0.009765816 -0.013571156 0.002959031 0.015267883 -0.002442061 0.000153482 -0.001789361 0.001286008 0.009054617 -0.009650782 -0.001694596 -0.004009574 0.001542640 0.011554136 0.004771758 -0.004045043 0.000709486 0.000224046 0.002637840 0.005595398 -0.004708528 -0.003203431 -0.000927825 0.008002102 0.000805259 0.001498068 0.006499678 0.001382003 0.016137227 -0.001430779 -0.002677579 -0.003935568 -0.001688927 0.002833993 0.005540056 -0.004297836 0.008815068 -0.014920371 0.002734217 -0.000105670 0.000065499 0.002167819 -0.003007090 -0.004015776 0.000408216 0.002839203 0.003999808 -0.002967756 0.000004617 -0.000491682 -0.001822914 -0.000400831 0.005174846 -0.000250797 0.000363637 -0.005448729 0.001584057 -0.000071275 0.004576988 0.002833102 0.000131089 -0.003988914 0.005550716 0.000041614 0.000720066 -0.000064152 0.001807485 0.000823815 -0.000534686 -0.001324502 -0.002607577 -0.000060510 0.000404161 -0.001963896 0.000737736 0.002439759 -0.000969862 -0.001233737 -0.000938414 0.001288604 -0.000473467 -0.001798281 0.000531527 -0.001332709 0.000999425 -0.001311515 0.001153609 0.000495461 -0.000738691 -0.000688728 0.001896241 -0.000186978 0.000206673 -0.000698741 0.001541424 0.000697340 -0.000393757 -0.001687892 -0.000477761 0.001709640 -0.001612288 0.000029968 -0.001561572 0.000070936 -0.001657182 -0.000145397 -0.000190368 -0.001605326 0.000264858 -0.001275966 -0.000050530 0.000176811 -0.000643637 0.000880280 -0.000363721 -0.000403578 0.000734888 0.000383207 0.000583189 -0.000863520 0.000029681 0.000452193 -0.000691431 -0.000020456 -0.000652312 0.000735331 -0.000065732 0.001514567 0.001104250 0.000115990 -0.001308239 0.001607145 0.000054784 0.000202836 0.016137227 0.004229778 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03152733520 -1091.03153109158 -0.000003756380 -1091.03153105644 0.000000035142 -1091.03153116574 -0.000000109295 -1091.03153116660 -0.000000000861 -1091.03153116718 -0.000000000589 -1091.03153116710 0.000000000089 -1091.03153116737 -0.000000000276 -1091.03153117 8 1.086281414430e+03 -6.776977612525e+03 2.480341956397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 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) PT3009089.200S Wed Jul 7 14:43:53 2021 6.12499442e-01 -1.19949880e+00 5.25433184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0315312 7.279E-9 3.255E-6 2.2471464,-8.3292576,6.0821112,4.4874708,0.6747134,5.5490247 C01 [X(C20H23N3O2)] 0.5395374 -0.9271452 0.9691925 0.000002405 0.000002794 -0.000003050 -0.000001942 -0.000001932 -0.000004658 0.000008469 -0.000006828 0.000018330 -0.000009734 0.000006762 -0.000003821 0.000000913 0.000003538 0.000000874 0.000000660 -0.000002422 -0.000001801 -0.000000933 0.000005982 -0.000000856 -0.000001410 0.000004054 -0.000002631 -0.000001735 -0.000002835 -0.000003561 -0.000001248 0.000000566 -0.000000179 -0.000001297 0.000002684 -0.000005404 0.000009008 0.000005290 0.000003617 -0.000002814 -0.000002429 0.000001202 0.000003107 0.000000956 0.000003694 -0.000003317 -0.000001701 -0.000002560 0.000007421 0.000001581 0.000003995 -0.000000042 0.000002701 0.000000808 -0.000004797 -0.000000368 -0.000000447 0.000002221 -0.000003740 0.000000102 -0.000001239 -0.000004705 0.000000362 -0.000000181 -0.000000954 0.000001522 0.000000794 0.000000754 0.000002383 -0.000000077 -0.000003443 0.000001901 -0.000001102 -0.000000121 0.000000008 0.000000389 -0.000002058 0.000002937 0.000000221 0.000000481 -0.000002014 -0.000000247 0.000002031 0.000000545 0.000000278 0.000000934 -0.000003783 0.000000773 -0.000000316 -0.000003248 -0.000001020 -0.000000605 -0.000004311 -0.000000661 -0.000003046 -0.000003154 -0.000000641 -0.000002386 -0.000001031 -0.000001885 -0.000002333 -0.000001573 -0.000000825 0.000000791 -0.000003322 -0.000001197 -0.000000718 -0.000004783 0.000000494 0.000001090 -0.000004393 -0.000000028 0.000000755 0.000003959 -0.000001744 -0.000001283 0.000004418 -0.000001051 0.000002843 -0.000002259 0.000001827 -0.000001517 0.000000937 0.000001442 0.000004538 0.000003417 0.000001114 0.000002130 -0.000003624 -0.000000741 -0.000000413 0.000003135 -0.000000540 -0.000004171 0.000002070 0.000001701 0.000002929 0.000000468 -0.000001232 -0.000004130 0.000002469 0.000000631 0.000000084 0.000001480 -0.000000188 -0.000001814 0.000001829 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-DUBNIO PAULAPLA Optimization bitertanol_RR CONF57 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 CONF57 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/CONF57/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 1.4299 0.965 1.4113 1.3818 1.3628 1.4613 1.3442 1.3204 1.3254 1.3636 1.5528 1.5392 1.5399 1.5401 1.553 1.0948 1.0898 1.0931 1.0921 1.0938 1.0937 1.0918 1.0938 1.092 1.0938 1.0946 1.3965 1.3944 1.0785 1.3878 1.0835 1.3949 1.0808 1.0788 1.4055 1.4004 1.4843 1.0837 1.0838 1.4046 1.4046 1.3935 1.0841 1.3936 1.0841 1.3955 1.0845 1.3955 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.6043 120.4684 121.7902 109.699 128.0907 102.4041 102.6717 110.9586 111.1367 107.6743 109.1805 108.5485 109.2829 108.178 109.8576 109.7702 113.665 108.7167 106.6087 109.913 106.8192 111.8469 111.5562 105.9604 110.8165 111.5544 112.2279 109.0191 108.141 108.116 107.6266 109.4032 111.5955 112.0 107.9717 107.4382 108.2656 111.5407 109.9695 110.8803 108.0485 108.2779 108.0073 114.9435 125.0262 120.0296 110.2669 122.8306 126.9023 120.0117 119.037 120.9465 119.2542 121.8606 118.8799 114.9487 121.7304 123.3204 117.6159 121.1536 121.2304 121.2437 118.874 119.8685 121.8436 118.3318 119.808 120.9168 120.922 118.1611 120.9154 119.6619 119.4131 120.9092 119.6893 119.3925 120.3091 119.6074 120.0814 120.312 119.6145 120.0716 119.393 120.2939 120.3131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -157.1516 78.2535 -38.6669 83.2335 -155.5855 -34.1744 171.2586 -9.0368 174.0556 0.9303 56.7404 -61.5539 177.7555 -131.4919 110.2138 -10.4769 -1.0108 179.1187 -173.5833 6.5462 -0.5763 179.1709 0.6064 -179.5297 0.0012 -179.7415 -174.9166 -52.6234 65.9303 -53.2295 69.0637 -172.3826 66.4259 -171.2809 -52.7272 -53.955 67.5832 -173.2813 -176.7801 -55.2419 63.8936 64.1736 -174.2882 -55.1528 178.9796 59.5571 -62.0093 -58.3018 -177.7242 60.7094 60.2871 -59.1353 179.2983 -60.4333 179.7105 60.3274 179.3747 59.5184 -59.8647 60.3927 -59.4635 -178.8466 -155.1762 -35.0448 82.7621 83.4633 -156.4052 -38.5984 -36.2938 83.8377 -158.3554 179.8744 -0.915 0.1539 179.3645 179.9127 -0.9392 -0.3967 178.7514 0.1514 178.801 -179.0439 -0.3942 0.3469 178.8644 -178.8268 -0.3092 -0.2022 -178.8386 179.8713 1.2349 -0.0489 -178.545 179.8776 1.3814 -143.5589 36.3912 36.5173 -143.5327 -179.9297 1.2021 0.1189 -178.7493 -179.946 1.1549 0.0053 -178.8937 -0.1501 -179.6269 178.7209 -0.7559 -0.0993 -179.5932 178.803 -0.6909 0.0542 -179.9328 179.5285 -0.4584 0.0693 -179.9438 179.5609 -0.4522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00179 0.00250 0.00340 0.00373 0.00440 0.00529 0.00659 0.00690 0.00872 0.01565 0.01607 0.01728 0.01747 0.01788 0.01816 0.02149 0.02190 0.02307 0.02352 0.02378 0.02423 0.02489 0.02622 0.02724 0.02836 0.02838 0.02901 0.03012 0.03145 0.03737 0.04303 0.04447 0.04509 0.04516 0.04536 0.04635 0.04656 0.04737 0.05119 0.05247 0.05636 0.05755 0.06265 0.06777 0.07204 0.07287 0.08288 0.10737 0.11102 0.11164 0.11443 0.11698 0.11825 0.11871 0.11885 0.11999 0.12073 0.12151 0.12380 0.12617 0.12910 0.13238 0.13890 0.14315 0.14398 0.14608 0.15433 0.16162 0.16449 0.16750 0.17491 0.18059 0.18388 0.18402 0.19012 0.19321 0.19348 0.19452 0.19572 0.19585 0.20497 0.21429 0.22333 0.24011 0.24099 0.25506 0.27302 0.27452 0.27798 0.28332 0.30219 0.30541 0.31272 0.32145 0.32655 0.32976 0.33089 0.33183 0.33281 0.33370 0.33479 0.33832 0.33921 0.34136 0.34180 0.34320 0.35428 0.35465 0.35601 0.35655 0.35722 0.35810 0.35915 0.36036 0.36084 0.36320 0.36416 0.37207 0.37451 0.38527 0.38868 0.39922 0.40560 0.40722 0.41138 0.41953 0.42901 0.45382 0.45688 0.45839 0.46343 0.48846 0.49692 0.50170 0.52011 0.55081 0.58105 Angle between quadratic step and forces= 73.33 degrees. 1 2 0.00026297 0.00000002 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 2.70212 1.82353 2.66705 2.61130 2.57527 2.76140 2.54016 2.49527 2.50469 2.57675 2.93437 2.90858 2.91002 2.91043 2.93473 2.06896 2.05948 2.06562 2.06382 2.06691 2.06677 2.06326 2.06695 2.06362 2.06689 2.06852 2.63905 2.63510 2.03811 2.62256 2.04753 2.63595 2.04250 2.03872 2.65600 2.64640 2.80499 2.04789 2.04801 2.65431 2.65428 2.63329 2.04856 2.63345 2.04858 2.63710 2.04933 2.63707 2.04930 2.04871 1.89550 2.10257 2.12564 1.91461 2.23561 1.78729 1.79196 1.93659 1.93970 1.87927 1.90556 1.89453 1.90735 1.88806 1.91738 1.91585 1.98383 1.89746 1.86067 1.91834 1.86435 1.95210 1.94702 1.84936 1.93411 1.94699 1.95875 1.90274 1.88742 1.88698 1.87844 1.90945 1.94771 1.95477 1.88446 1.87515 1.88959 1.94675 1.91933 1.93523 1.88580 1.88981 1.88508 2.00614 2.18212 2.09491 1.92452 2.14380 2.21486 2.09460 2.07759 2.11091 2.08138 2.12687 2.07484 2.00623 2.12460 2.15235 2.05279 2.11453 2.11587 2.11610 2.07474 2.09210 2.12657 2.06528 2.09104 2.11040 2.11049 2.06230 2.11037 2.08849 2.08415 2.11026 2.08897 2.08379 2.09979 2.08754 2.09582 2.09984 2.08767 2.09564 2.08380 2.09953 2.09986 -2.74281 1.36578 -0.67487 1.45270 -2.71548 -0.59646 2.98903 -0.15772 3.03784 0.01624 0.99031 -1.07432 3.10242 -2.29497 1.92359 -0.18286 -0.01764 3.12621 -3.02960 0.11425 -0.01006 3.12712 0.01058 -3.13339 0.00002 -3.13708 -3.05287 -0.91845 1.15070 -0.92903 1.20539 -3.00864 1.15935 -2.98942 -0.92026 -0.94169 1.17955 -3.02433 -3.08539 -0.96415 1.11515 1.12004 -3.04190 -0.96260 3.12378 1.03947 -1.08227 -1.01756 -3.10187 1.05958 1.05221 -1.03211 3.12935 -1.05476 3.13654 1.05291 3.13068 1.03879 -1.04484 1.05405 -1.03783 -3.12146 -2.70834 -0.61165 1.44447 1.45671 -2.72979 -0.67367 -0.63345 1.46324 -2.76382 3.13940 -0.01597 0.00269 3.13050 3.14007 -0.01639 -0.00692 3.11980 0.00264 3.12067 -3.12490 -0.00688 0.00605 3.12177 -3.12112 -0.00540 -0.00353 -3.12132 3.13935 0.02155 -0.00085 -3.11620 3.13946 0.02411 -2.50558 0.63515 0.63735 -2.50512 -3.14037 0.02098 0.00207 -3.11976 -3.14065 0.02016 0.00009 -3.12228 -0.00262 -3.13508 3.11927 -0.01319 -0.00173 -3.13449 3.12070 -0.01206 0.00095 -3.14042 3.13336 -0.00800 0.00121 -3.14061 3.13393 -0.00789 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00012 -0.00004 -0.00005 -0.00007 -0.00004 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 -0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00005 -0.00004 0.00005 0.00007 0.00002 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00006 -0.00008 -0.00011 -0.00012 0.00001 0.00002 0.00006 0.00006 0.00020 0.00021 0.00015 0.00016 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00001 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 -0.00002 0.00000 -0.00001 0.00000 0.00001 -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 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 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 0.00008 0.00007 0.00007 0.00015 0.00013 0.00016 -0.00026 -0.00028 -0.00001 0.00007 -0.00008 -0.00008 -0.00007 -0.00018 -0.00018 -0.00018 -0.00007 -0.00009 0.00003 0.00001 -0.00006 -0.00002 0.00003 0.00005 0.00002 -0.00002 0.00012 0.00011 0.00011 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00019 0.00019 0.00020 0.00020 0.00020 0.00021 0.00021 0.00021 0.00022 0.00014 0.00013 0.00014 0.00013 0.00013 0.00013 0.00012 0.00011 0.00012 -0.00004 -0.00005 -0.00007 -0.00004 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 -0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00005 -0.00004 0.00005 0.00007 0.00002 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00006 -0.00008 -0.00011 -0.00012 0.00001 0.00002 0.00006 0.00006 0.00020 0.00021 0.00015 0.00016 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 2.70211 1.82352 2.66706 2.61132 2.57530 2.76137 2.54015 2.49526 2.50470 2.57675 2.93438 2.90858 2.91003 2.91043 2.93472 2.06896 2.05949 2.06562 2.06382 2.06691 2.06676 2.06325 2.06695 2.06362 2.06689 2.06852 2.63905 2.63508 2.03811 2.62255 2.04753 2.63595 2.04250 2.03872 2.65601 2.64639 2.80499 2.04789 2.04801 2.65431 2.65427 2.63329 2.04856 2.63345 2.04858 2.63710 2.04932 2.63707 2.04930 2.04871 1.89552 2.10257 2.12562 1.91460 2.23563 1.78729 1.79196 1.93660 1.93969 1.87925 1.90556 1.89453 1.90735 1.88806 1.91737 1.91586 1.98384 1.89746 1.86067 1.91835 1.86436 1.95210 1.94699 1.84935 1.93413 1.94700 1.95875 1.90274 1.88741 1.88699 1.87844 1.90944 1.94771 1.95477 1.88447 1.87516 1.88959 1.94675 1.91934 1.93522 1.88580 1.88981 1.88508 2.00613 2.18213 2.09492 1.92453 2.14379 2.21486 2.09460 2.07757 2.11093 2.08137 2.12688 2.07484 2.00624 2.12459 2.15235 2.05279 2.11453 2.11586 2.11609 2.07476 2.09209 2.12657 2.06527 2.09105 2.11038 2.11050 2.06230 2.11037 2.08849 2.08416 2.11026 2.08897 2.08379 2.09979 2.08754 2.09582 2.09984 2.08767 2.09564 2.08380 2.09953 2.09986 -2.74273 1.36585 -0.67479 1.45285 -2.71535 -0.59630 2.98876 -0.15800 3.03783 0.01631 0.99023 -1.07440 3.10235 -2.29515 1.92341 -0.18303 -0.01771 3.12612 -3.02957 0.11426 -0.01012 3.12710 0.01061 -3.13334 0.00004 -3.13710 -3.05275 -0.91834 1.15081 -0.92891 1.20551 -3.00853 1.15946 -2.98931 -0.92016 -0.94169 1.17954 -3.02434 -3.08539 -0.96416 1.11515 1.12003 -3.04192 -0.96262 3.12397 1.03966 -1.08207 -1.01736 -3.10167 1.05979 1.05242 -1.03189 3.12956 -1.05462 3.13667 1.05305 3.13081 1.03892 -1.04470 1.05417 -1.03772 -3.12134 -2.70838 -0.61169 1.44441 1.45667 -2.72983 -0.67373 -0.63348 1.46321 -2.76388 3.13939 -0.01594 0.00269 3.13054 3.14003 -0.01641 -0.00697 3.11976 0.00270 3.12074 -3.12489 -0.00685 0.00610 3.12181 -3.12109 -0.00537 -0.00359 -3.12140 3.13924 0.02143 -0.00084 -3.11618 3.13952 0.02417 -2.50538 0.63535 0.63750 -2.50496 -3.14037 0.02100 0.00206 -3.11976 -3.14065 0.02017 0.00010 -3.12226 -0.00261 -3.13508 3.11926 -0.01321 -0.00174 -3.13450 3.12068 -0.01208 0.00095 -3.14043 3.13337 -0.00801 0.00121 -3.14060 3.13393 -0.00788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000972 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.073654e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4299 0.965 1.4113 1.3818 1.3628 1.4613 1.3442 1.3204 1.3254 1.3636 1.5528 1.5392 1.5399 1.5401 1.553 1.0948 1.0898 1.0931 1.0921 1.0938 1.0937 1.0918 1.0938 1.092 1.0938 1.0946 1.3965 1.3944 1.0785 1.3878 1.0835 1.3949 1.0808 1.0788 1.4055 1.4004 1.4843 1.0837 1.0838 1.4046 1.4046 1.3935 1.0841 1.3936 1.0841 1.3955 1.0845 1.3955 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.6043 120.4684 121.7902 109.699 128.0907 102.4041 102.6717 110.9586 111.1367 107.6743 109.1805 108.5485 109.2829 108.178 109.8576 109.7702 113.665 108.7167 106.6087 109.913 106.8192 111.8469 111.5562 105.9604 110.8165 111.5544 112.2279 109.0191 108.141 108.116 107.6266 109.4032 111.5955 112.0 107.9717 107.4382 108.2656 111.5407 109.9695 110.8803 108.0485 108.2779 108.0073 114.9435 125.0262 120.0296 110.2669 122.8306 126.9023 120.0117 119.037 120.9465 119.2542 121.8606 118.8799 114.9487 121.7304 123.3204 117.6159 121.1536 121.2304 121.2437 118.874 119.8685 121.8436 118.3318 119.808 120.9168 120.922 118.1611 120.9154 119.6619 119.4131 120.9092 119.6893 119.3925 120.3091 119.6074 120.0814 120.312 119.6145 120.0716 119.393 120.2939 120.3131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -157.1516 78.2535 -38.6669 83.2335 -155.5855 -34.1744 171.2586 -9.0368 174.0556 0.9303 56.7404 -61.5539 177.7555 -131.4919 110.2138 -10.4769 -1.0108 179.1187 -173.5833 6.5462 -0.5763 179.1709 0.6064 -179.5297 0.0012 -179.7415 -174.9166 -52.6234 65.9303 -53.2295 69.0637 -172.3826 66.4259 -171.2809 -52.7272 -53.955 67.5832 -173.2813 -176.7801 -55.2419 63.8936 64.1736 -174.2882 -55.1528 178.9796 59.5571 -62.0093 -58.3018 -177.7242 60.7094 60.2871 -59.1353 179.2983 -60.4333 179.7105 60.3274 179.3747 59.5184 -59.8647 60.3927 -59.4635 -178.8466 -155.1762 -35.0448 82.7621 83.4633 -156.4052 -38.5984 -36.2938 83.8377 -158.3554 179.8744 -0.915 0.1539 179.3645 179.9127 -0.9392 -0.3967 178.7514 0.1514 178.801 -179.0439 -0.3942 0.3469 178.8644 -178.8268 -0.3092 -0.2022 -178.8386 179.8713 1.2349 -0.0489 -178.545 179.8776 1.3814 -143.5589 36.3912 36.5173 -143.5327 -179.9297 1.2021 0.1189 -178.7493 -179.946 1.1549 0.0053 -178.8937 -0.1501 -179.6269 178.7209 -0.7559 -0.0993 -179.5932 178.803 -0.6909 0.0542 -179.9328 179.5285 -0.4584 0.0693 -179.9438 179.5609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2119.3649229847 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 -0.0525296521 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.594445 0.000000 2.701228 2.352028 0.000000 3.145054 2.914035 1.362775 0.000000 4.057003 4.456356 2.190414 2.263136 0.000000 2.416852 3.176599 3.843649 4.590423 5.796164 0.000000 1.429898 2.381613 2.492924 3.065192 4.445700 1.552804 0.000000 2.442337 1.411343 1.461269 2.467919 3.609223 2.599785 1.552993 0.000000 3.781676 2.927908 4.450488 5.207417 6.580075 1.539155 2.547543 3.006968 0.000000 2.845401 4.074090 4.261074 5.279244 5.915252 1.539919 2.550891 3.175996 2.509534 0.000000 2.913406 4.394632 4.979331 5.450187 6.809243 1.540136 2.497075 3.910541 2.499834 2.511928 0.000000 4.826388 1.381839 3.119482 3.773243 4.931433 4.227555 3.662441 2.424699 3.651300 4.879558 5.557634 0.000000 3.349559 3.524166 1.344196 2.213361 1.325426 4.726505 3.528074 2.523029 5.441203 4.748224 5.897083 3.988966 0.000000 5.926058 2.342528 4.374268 4.778663 6.155500 5.046528 4.640782 3.653079 4.137394 5.876229 6.213591 1.396527 5.319317 0.000000 5.308016 2.462886 3.290587 4.187740 4.678772 4.908217 4.370225 2.904718 4.480904 5.164365 6.375812 1.394435 3.692830 2.417404 0.000000 3.882393 4.092930 2.091361 1.320441 1.363559 5.654104 4.148324 3.497181 6.387295 6.116698 6.508107 4.750856 2.099753 5.807746 4.860141 0.000000 7.555322 4.193310 5.570269 6.194432 6.852709 6.765850 6.429653 5.116976 5.881874 7.158480 8.135571 2.815322 6.036326 2.434095 2.442970 6.881885 0.000000 7.191834 3.629411 5.438173 5.888532 6.998251 6.259834 5.937977 4.827475 5.250809 6.928805 7.481911 2.411442 6.192232 1.387798 2.788519 6.773650 1.405496 0.000000 6.698503 3.707832 4.620876 5.427568 5.756253 6.150296 5.732584 4.294448 5.522446 6.340612 7.617672 2.406491 4.880189 2.775005 1.394882 5.991672 1.400413 2.400278 0.000000 9.015206 5.677192 6.973897 7.581473 8.079210 8.177093 7.902106 6.577758 7.223967 8.489846 9.548635 4.299660 7.323527 3.795597 3.803630 8.173901 1.484339 2.517388 2.513950 0.000000 9.627730 6.528943 7.646876 8.416444 8.632275 8.737098 8.585269 7.237898 7.815139 8.817621 10.167618 5.162993 7.815738 4.889461 4.393110 8.924699 2.513678 3.719412 3.027186 1.404598 0.000000 9.973390 6.493480 7.874657 8.294320 8.940762 9.164309 8.819794 7.539802 8.153680 9.630627 10.457344 5.164890 8.306595 4.386493 4.898044 8.887498 2.513730 3.028051 3.715428 1.404584 2.409971 0.000000 11.019228 7.899287 9.001117 9.735959 9.885278 10.107446 9.976983 8.628150 9.144279 10.165366 11.526845 6.526286 9.123757 6.155709 5.770435 10.194232 3.795830 4.894101 4.390348 2.434309 1.393477 2.783755 0.000000 11.322626 7.870043 9.195980 9.631307 10.156824 10.478537 10.179454 8.883087 9.434569 10.877717 11.782701 6.527842 9.548380 5.764096 6.163848 10.162685 3.795896 4.391426 4.890715 2.434297 2.783659 1.393564 2.409627 0.000000 11.804924 8.496144 9.706345 10.291124 10.592188 10.911117 10.707927 9.372785 9.885716 11.125697 12.278973 7.119039 9.921298 6.530764 6.537993 10.765501 4.303719 5.172633 5.170373 2.819379 2.419074 2.419168 1.395495 1.395477 0.000000 2.074212 2.411130 2.900907 3.019781 4.843368 2.168170 1.094844 2.140670 2.819723 3.484172 2.647761 3.786745 4.120563 4.519121 4.755510 4.236416 6.585992 5.890455 6.075020 8.066421 8.898127 8.839642 10.274407 10.223750 10.881304 0.000000 2.895980 2.079514 2.049109 3.318139 3.877968 2.714360 2.191452 1.089831 3.048617 2.767926 4.195652 2.605084 2.597335 3.919611 2.641506 4.122318 4.954789 4.905823 3.967112 6.347422 6.810590 7.455893 8.196400 8.740058 9.073002 3.033544 0.000000 4.106697 2.771507 4.603745 5.110688 6.785293 2.190892 2.762641 3.241577 1.093080 3.476741 2.789319 3.556726 5.761556 3.760764 4.654044 6.381466 5.818559 4.957070 5.659380 7.170648 7.931897 7.942472 9.242923 9.251314 9.844268 2.597449 3.586659 0.000000 4.136359 2.562800 4.196148 5.116589 6.289600 2.198525 2.880167 2.750545 1.092125 2.739298 3.472194 2.924090 5.077335 3.488392 3.573569 6.233336 4.938171 4.465580 4.529199 6.253879 6.772939 7.263107 8.107063 8.520177 8.900179 3.306630 2.537483 1.769448 0.000000 4.568811 3.994567 5.491582 6.279222 7.583398 2.159292 3.486800 4.049351 1.093762 2.761949 2.677039 4.586101 6.412364 4.939217 5.336407 7.441869 6.544504 5.925962 6.256731 7.790987 8.285239 8.729897 9.563061 9.949864 10.333046 3.765920 3.952102 1.770493 1.764224 0.000000 3.846414 4.874777 5.319985 6.335674 6.994606 2.164837 3.495246 4.152315 2.721117 1.093685 2.740064 5.573792 5.806570 6.431750 5.865784 7.204546 7.654999 7.409373 6.926468 8.915294 9.164666 10.067999 10.470195 11.268745 11.457755 4.306302 3.692137 3.746673 3.023773 2.520098 0.000000 2.524102 4.700336 4.365429 5.310100 5.718061 2.191134 2.810126 3.579824 3.476083 1.091828 2.762977 5.609016 4.674109 6.703206 5.823619 5.985989 7.977415 7.793862 7.058108 9.325909 9.641023 10.477230 10.994481 11.734397 11.975992 3.768958 3.247091 4.341334 3.768753 3.751518 1.767800 0.000000 3.227815 3.799934 3.922052 5.119130 5.502309 2.197644 2.836454 2.883367 2.779911 1.093783 3.483276 4.355540 4.241564 5.449083 4.386818 5.874188 6.418438 6.371712 5.496597 7.699532 7.931175 8.907075 9.268617 10.116002 10.284378 3.854132 2.140707 3.776923 2.560208 3.156337 1.763375 1.771170 0.000000 2.590821 4.976151 5.071270 5.467921 6.645410 2.190787 2.749159 4.249037 3.468935 2.772407 1.092019 6.211809 5.850737 6.998291 6.936065 6.378673 8.876745 8.292241 8.242414 10.313718 10.911648 11.250878 12.287351 12.589216 13.072256 2.978290 4.545265 3.796083 4.342120 3.693515 3.108438 2.574929 3.788878 0.000000 3.894764 5.156835 5.915613 6.482679 7.766960 2.172306 3.460676 4.745171 2.727639 2.741935 1.093752 6.188968 6.781311 6.756269 6.967863 7.541854 8.590443 7.944614 8.124759 9.944045 10.484817 10.877262 11.811659 12.160660 12.596387 3.668220 4.862723 3.135329 3.715456 2.443675 2.514811 3.088947 3.752549 1.768870 0.000000 3.327886 4.355434 5.172303 5.409635 7.061328 2.184474 2.739528 4.147590 2.744567 3.475486 1.094612 5.567840 6.249025 6.040761 6.573490 6.553763 8.169094 7.353927 7.796221 9.589358 10.337878 10.375434 11.686675 11.719404 12.328627 2.428603 4.654855 2.584837 3.780301 3.010415 3.742190 3.779752 4.342862 1.772134 1.770506 0.000000 0.964969 3.782109 2.575023 2.604267 3.649742 3.230749 1.963714 2.749086 4.478858 3.801985 3.596277 5.040780 3.239305 6.106257 5.562057 3.249922 7.786228 7.388652 6.952823 9.250479 9.945960 10.127688 11.329566 11.489739 12.045255 2.206924 3.412284 4.623235 4.817463 5.337851 4.804974 3.466217 4.118853 3.219029 4.641529 3.782676 0.000000 3.711240 3.922263 2.131208 3.239840 2.153289 4.795653 3.881058 2.843266 5.478454 4.490643 6.070210 4.205005 1.078520 5.588777 3.634695 3.157676 6.010607 6.344662 4.730014 7.226580 7.532302 8.334121 8.823829 9.518149 9.743216 4.668924 2.474641 5.976879 5.000403 6.352467 5.479474 4.420470 3.808739 6.042496 6.837125 6.578160 3.842304 0.000000 5.940973 2.523824 4.727539 4.935396 6.621030 4.962019 4.597104 3.926454 3.988462 6.021184 5.913662 2.143166 5.840808 1.083507 3.392327 6.082420 3.419165 2.155569 3.858367 4.671411 5.822832 5.067245 7.031471 6.419378 7.293827 4.246019 4.388755 3.347304 3.598141 4.756245 6.534485 6.851241 5.783744 6.744813 6.450830 5.565904 6.080715 6.224466 0.000000 4.851820 2.766379 2.803936 3.898875 3.949732 4.772678 4.160410 2.652308 4.657272 4.787517 6.273720 2.168825 2.881362 3.408810 1.080845 4.386572 3.408134 3.868894 2.137811 4.651272 5.038750 5.806325 6.388451 7.010205 7.266227 4.735870 2.165851 5.005515 3.798810 5.520167 5.570687 5.296577 3.925475 6.691365 6.899517 6.607812 5.122804 2.637285 4.299552 0.000000 4.671468 4.951306 3.132187 2.099018 2.153921 6.545151 5.006353 4.485530 7.287415 7.090444 7.265472 5.602406 3.140885 6.532810 5.772483 1.078844 7.631804 7.473111 6.828487 8.876365 9.690289 9.473920 10.917777 10.727349 11.399564 4.936794 5.177524 7.185662 7.192481 8.347552 8.176462 6.913057 6.911206 7.079694 8.330184 7.211764 3.903450 4.170242 6.728206 5.369180 0.000000 8.054687 4.475966 6.403093 6.744484 7.982430 7.000065 6.749097 5.759218 5.868475 7.762074 8.112551 3.386390 7.219739 2.133741 3.871976 7.663781 2.160298 1.083695 3.388985 2.733249 4.002342 2.781178 4.967484 4.048070 4.993020 6.587642 5.899002 5.446457 5.170260 6.450309 8.171120 8.666774 7.272985 8.980917 8.521182 7.885437 8.234880 7.412286 2.468365 4.952488 8.295985 0.000000 7.255119 4.588944 5.116956 5.996223 5.927525 6.837644 6.427552 4.947122 6.316791 6.821271 8.348519 3.379676 5.098973 3.858463 2.134265 6.371447 2.155131 3.389429 1.083760 2.728766 2.780132 3.997295 4.046837 4.963056 4.990097 6.881938 4.467386 6.571683 5.288672 7.009658 7.397202 7.468688 5.876972 8.909098 8.837401 8.622394 7.521302 4.782983 4.941785 2.431248 7.208615 4.296491 0.000000 9.125571 6.280503 7.262492 8.171463 8.238907 8.222112 8.149835 6.813469 7.378365 8.138553 9.688841 4.975304 7.336650 4.955412 4.041632 8.658803 2.724055 3.995081 2.775540 2.157575 1.084051 3.396156 2.144917 3.867523 3.396387 8.583520 6.248091 7.637790 6.301007 7.811693 8.455119 8.935729 7.199499 10.394630 9.970276 9.965481 9.512432 6.926779 5.944417 4.525451 9.498835 4.483132 2.331754 0.000000 9.763772 6.215546 7.675336 7.934374 8.788854 9.021178 8.586761 7.372459 8.017933 9.649393 10.233623 4.979324 8.229614 4.036647 4.964990 8.574095 2.724619 2.774635 3.991095 2.157862 3.396365 1.084060 3.867643 2.144780 3.396338 8.477749 7.445813 7.671290 7.221219 8.648640 10.132895 10.484838 9.012519 11.027665 10.706539 10.045228 9.844383 8.394632 4.556726 5.935605 9.082909 2.329382 4.478101 4.298736 0.000000 11.576814 8.624160 9.619165 10.441602 10.429411 10.642822 10.586201 9.240288 9.712331 10.558351 12.084294 7.273756 9.638622 7.020020 6.407078 10.851851 4.659810 5.818305 5.054980 3.411849 2.147329 3.868173 1.084456 3.394966 2.154188 10.968317 8.704947 9.908646 8.650489 10.070085 10.809492 11.367457 9.617966 12.824940 12.319025 12.322970 11.935791 9.232515 7.925369 6.906514 11.610560 5.951640 4.548438 2.461671 4.952090 0.000000 12.086896 8.576616 9.939558 10.263778 10.879134 11.266717 10.924919 9.660699 10.199064 11.757752 12.519389 7.276355 10.341770 6.401797 7.028467 10.794004 4.659989 5.055206 5.814658 3.411883 3.868065 2.147469 3.394891 1.084441 2.154055 10.884402 9.601072 9.926711 9.334897 10.722310 12.159929 12.618445 11.037025 13.338738 12.914126 12.381465 12.204355 10.385623 6.940887 7.906434 11.284037 4.548240 5.946835 4.951956 2.461525 4.295093 0.000000 12.881063 9.580179 10.768951 11.347283 11.596007 11.972960 11.788555 10.451013 10.930303 12.161158 13.338733 8.203168 10.949380 7.598949 7.605940 11.789870 5.387848 6.232189 6.230044 3.903509 3.402204 3.402424 2.156169 2.156355 1.084129 11.964276 10.134696 10.891961 9.943112 11.345489 12.467117 13.013937 11.308155 14.139376 13.634148 13.390827 13.122706 10.750933 8.336568 8.307368 12.403780 5.989721 5.986983 4.290953 4.291019 2.485943 2.486070 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4135981 0.0989267 0.0880388 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= 1.19D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.74D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03153116733 -1091.03153116723 0.000000000099 -1091.03153117 2 1.086281414972e+03 -6.776977611598e+03 2.480341954928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 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. 14942 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 3.59D+02 1.25D+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= 4.23D+01 1.12D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.45D-01 7.39D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.56D-03 3.14D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.84D-06 1.54D-04. 128 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.74D-09 7.80D-06. 47 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 7.63D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.02D-14 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 898 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.100 -11.884 313.891 12.730 17.273 381.597 462.076 -11.787 320.879 13.394 21.738 413.464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT205802S Wed Jul 7 18:18:43 2021 6.12499048e-01 -1.19949900e+00 5.25433358e-01 4.69100194e+02 -1.18835377e+01 3.13891170e+02 1.27295352e+01 1.72732696e+01 3.81596930e+02 -14.5533 -0.0006 -0.0004 0.0002 2.4648 5.3034 13.8900 28.0261 31.9253 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 12.9766 27.1507 31.4942 49.8880 55.1411 63.9839 75.1962 84.3002 86.2537 136.7916 171.4455 189.9631 219.4878 240.1469 247.4258 262.7508 281.6005 294.3889 307.3725 331.8102 336.5908 345.2368 361.6827 373.2634 394.9151 399.3720 415.8989 427.2242 437.9871 474.8837 505.5109 532.8560 547.1664 561.9344 609.9609 617.1926 630.5562 652.6331 670.4147 694.4517 710.9090 731.6798 734.8330 758.3720 779.2228 811.0939 831.8020 841.3347 853.4820 859.1239 886.6230 913.7435 914.0747 915.7981 937.1549 946.6225 948.1057 968.0177 973.8289 986.9474 995.7363 1008.6978 1011.3930 1011.7227 1017.6948 1028.6829 1036.4098 1037.7580 1061.9291 1072.4970 1100.3675 1104.6129 1122.8153 1127.6084 1149.2198 1178.2584 1186.1906 1203.0500 1206.6592 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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 7-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/CONF57/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 CONF57 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 2119.3649229847 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 -0.0525296521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.594445 0.000000 2.701228 2.352028 0.000000 3.145054 2.914035 1.362775 0.000000 4.057003 4.456356 2.190414 2.263136 0.000000 2.416852 3.176599 3.843649 4.590423 5.796164 0.000000 1.429898 2.381613 2.492924 3.065192 4.445700 1.552804 0.000000 2.442337 1.411343 1.461269 2.467919 3.609223 2.599785 1.552993 0.000000 3.781676 2.927908 4.450488 5.207417 6.580075 1.539155 2.547543 3.006968 0.000000 2.845401 4.074090 4.261074 5.279244 5.915252 1.539919 2.550891 3.175996 2.509534 0.000000 2.913406 4.394632 4.979331 5.450187 6.809243 1.540136 2.497075 3.910541 2.499834 2.511928 0.000000 4.826388 1.381839 3.119482 3.773243 4.931433 4.227555 3.662441 2.424699 3.651300 4.879558 5.557634 0.000000 3.349559 3.524166 1.344196 2.213361 1.325426 4.726505 3.528074 2.523029 5.441203 4.748224 5.897083 3.988966 0.000000 5.926058 2.342528 4.374268 4.778663 6.155500 5.046528 4.640782 3.653079 4.137394 5.876229 6.213591 1.396527 5.319317 0.000000 5.308016 2.462886 3.290587 4.187740 4.678772 4.908217 4.370225 2.904718 4.480904 5.164365 6.375812 1.394435 3.692830 2.417404 0.000000 3.882393 4.092930 2.091361 1.320441 1.363559 5.654104 4.148324 3.497181 6.387295 6.116698 6.508107 4.750856 2.099753 5.807746 4.860141 0.000000 7.555322 4.193310 5.570269 6.194432 6.852709 6.765850 6.429653 5.116976 5.881874 7.158480 8.135571 2.815322 6.036326 2.434095 2.442970 6.881885 0.000000 7.191834 3.629411 5.438173 5.888532 6.998251 6.259834 5.937977 4.827475 5.250809 6.928805 7.481911 2.411442 6.192232 1.387798 2.788519 6.773650 1.405496 0.000000 6.698503 3.707832 4.620876 5.427568 5.756253 6.150296 5.732584 4.294448 5.522446 6.340612 7.617672 2.406491 4.880189 2.775005 1.394882 5.991672 1.400413 2.400278 0.000000 9.015206 5.677192 6.973897 7.581473 8.079210 8.177093 7.902106 6.577758 7.223967 8.489846 9.548635 4.299660 7.323527 3.795597 3.803630 8.173901 1.484339 2.517388 2.513950 0.000000 9.627730 6.528943 7.646876 8.416444 8.632275 8.737098 8.585269 7.237898 7.815139 8.817621 10.167618 5.162993 7.815738 4.889461 4.393110 8.924699 2.513678 3.719412 3.027186 1.404598 0.000000 9.973390 6.493480 7.874657 8.294320 8.940762 9.164309 8.819794 7.539802 8.153680 9.630627 10.457344 5.164890 8.306595 4.386493 4.898044 8.887498 2.513730 3.028051 3.715428 1.404584 2.409971 0.000000 11.019228 7.899287 9.001117 9.735959 9.885278 10.107446 9.976983 8.628150 9.144279 10.165366 11.526845 6.526286 9.123757 6.155709 5.770435 10.194232 3.795830 4.894101 4.390348 2.434309 1.393477 2.783755 0.000000 11.322626 7.870043 9.195980 9.631307 10.156824 10.478537 10.179454 8.883087 9.434569 10.877717 11.782701 6.527842 9.548380 5.764096 6.163848 10.162685 3.795896 4.391426 4.890715 2.434297 2.783659 1.393564 2.409627 0.000000 11.804924 8.496144 9.706345 10.291124 10.592188 10.911117 10.707927 9.372785 9.885716 11.125697 12.278973 7.119039 9.921298 6.530764 6.537993 10.765501 4.303719 5.172633 5.170373 2.819379 2.419074 2.419168 1.395495 1.395477 0.000000 2.074212 2.411130 2.900907 3.019781 4.843368 2.168170 1.094844 2.140670 2.819723 3.484172 2.647761 3.786745 4.120563 4.519121 4.755510 4.236416 6.585992 5.890455 6.075020 8.066421 8.898127 8.839642 10.274407 10.223750 10.881304 0.000000 2.895980 2.079514 2.049109 3.318139 3.877968 2.714360 2.191452 1.089831 3.048617 2.767926 4.195652 2.605084 2.597335 3.919611 2.641506 4.122318 4.954789 4.905823 3.967112 6.347422 6.810590 7.455893 8.196400 8.740058 9.073002 3.033544 0.000000 4.106697 2.771507 4.603745 5.110688 6.785293 2.190892 2.762641 3.241577 1.093080 3.476741 2.789319 3.556726 5.761556 3.760764 4.654044 6.381466 5.818559 4.957070 5.659380 7.170648 7.931897 7.942472 9.242923 9.251314 9.844268 2.597449 3.586659 0.000000 4.136359 2.562800 4.196148 5.116589 6.289600 2.198525 2.880167 2.750545 1.092125 2.739298 3.472194 2.924090 5.077335 3.488392 3.573569 6.233336 4.938171 4.465580 4.529199 6.253879 6.772939 7.263107 8.107063 8.520177 8.900179 3.306630 2.537483 1.769448 0.000000 4.568811 3.994567 5.491582 6.279222 7.583398 2.159292 3.486800 4.049351 1.093762 2.761949 2.677039 4.586101 6.412364 4.939217 5.336407 7.441869 6.544504 5.925962 6.256731 7.790987 8.285239 8.729897 9.563061 9.949864 10.333046 3.765920 3.952102 1.770493 1.764224 0.000000 3.846414 4.874777 5.319985 6.335674 6.994606 2.164837 3.495246 4.152315 2.721117 1.093685 2.740064 5.573792 5.806570 6.431750 5.865784 7.204546 7.654999 7.409373 6.926468 8.915294 9.164666 10.067999 10.470195 11.268745 11.457755 4.306302 3.692137 3.746673 3.023773 2.520098 0.000000 2.524102 4.700336 4.365429 5.310100 5.718061 2.191134 2.810126 3.579824 3.476083 1.091828 2.762977 5.609016 4.674109 6.703206 5.823619 5.985989 7.977415 7.793862 7.058108 9.325909 9.641023 10.477230 10.994481 11.734397 11.975992 3.768958 3.247091 4.341334 3.768753 3.751518 1.767800 0.000000 3.227815 3.799934 3.922052 5.119130 5.502309 2.197644 2.836454 2.883367 2.779911 1.093783 3.483276 4.355540 4.241564 5.449083 4.386818 5.874188 6.418438 6.371712 5.496597 7.699532 7.931175 8.907075 9.268617 10.116002 10.284378 3.854132 2.140707 3.776923 2.560208 3.156337 1.763375 1.771170 0.000000 2.590821 4.976151 5.071270 5.467921 6.645410 2.190787 2.749159 4.249037 3.468935 2.772407 1.092019 6.211809 5.850737 6.998291 6.936065 6.378673 8.876745 8.292241 8.242414 10.313718 10.911648 11.250878 12.287351 12.589216 13.072256 2.978290 4.545265 3.796083 4.342120 3.693515 3.108438 2.574929 3.788878 0.000000 3.894764 5.156835 5.915613 6.482679 7.766960 2.172306 3.460676 4.745171 2.727639 2.741935 1.093752 6.188968 6.781311 6.756269 6.967863 7.541854 8.590443 7.944614 8.124759 9.944045 10.484817 10.877262 11.811659 12.160660 12.596387 3.668220 4.862723 3.135329 3.715456 2.443675 2.514811 3.088947 3.752549 1.768870 0.000000 3.327886 4.355434 5.172303 5.409635 7.061328 2.184474 2.739528 4.147590 2.744567 3.475486 1.094612 5.567840 6.249025 6.040761 6.573490 6.553763 8.169094 7.353927 7.796221 9.589358 10.337878 10.375434 11.686675 11.719404 12.328627 2.428603 4.654855 2.584837 3.780301 3.010415 3.742190 3.779752 4.342862 1.772134 1.770506 0.000000 0.964969 3.782109 2.575023 2.604267 3.649742 3.230749 1.963714 2.749086 4.478858 3.801985 3.596277 5.040780 3.239305 6.106257 5.562057 3.249922 7.786228 7.388652 6.952823 9.250479 9.945960 10.127688 11.329566 11.489739 12.045255 2.206924 3.412284 4.623235 4.817463 5.337851 4.804974 3.466217 4.118853 3.219029 4.641529 3.782676 0.000000 3.711240 3.922263 2.131208 3.239840 2.153289 4.795653 3.881058 2.843266 5.478454 4.490643 6.070210 4.205005 1.078520 5.588777 3.634695 3.157676 6.010607 6.344662 4.730014 7.226580 7.532302 8.334121 8.823829 9.518149 9.743216 4.668924 2.474641 5.976879 5.000403 6.352467 5.479474 4.420470 3.808739 6.042496 6.837125 6.578160 3.842304 0.000000 5.940973 2.523824 4.727539 4.935396 6.621030 4.962019 4.597104 3.926454 3.988462 6.021184 5.913662 2.143166 5.840808 1.083507 3.392327 6.082420 3.419165 2.155569 3.858367 4.671411 5.822832 5.067245 7.031471 6.419378 7.293827 4.246019 4.388755 3.347304 3.598141 4.756245 6.534485 6.851241 5.783744 6.744813 6.450830 5.565904 6.080715 6.224466 0.000000 4.851820 2.766379 2.803936 3.898875 3.949732 4.772678 4.160410 2.652308 4.657272 4.787517 6.273720 2.168825 2.881362 3.408810 1.080845 4.386572 3.408134 3.868894 2.137811 4.651272 5.038750 5.806325 6.388451 7.010205 7.266227 4.735870 2.165851 5.005515 3.798810 5.520167 5.570687 5.296577 3.925475 6.691365 6.899517 6.607812 5.122804 2.637285 4.299552 0.000000 4.671468 4.951306 3.132187 2.099018 2.153921 6.545151 5.006353 4.485530 7.287415 7.090444 7.265472 5.602406 3.140885 6.532810 5.772483 1.078844 7.631804 7.473111 6.828487 8.876365 9.690289 9.473920 10.917777 10.727349 11.399564 4.936794 5.177524 7.185662 7.192481 8.347552 8.176462 6.913057 6.911206 7.079694 8.330184 7.211764 3.903450 4.170242 6.728206 5.369180 0.000000 8.054687 4.475966 6.403093 6.744484 7.982430 7.000065 6.749097 5.759218 5.868475 7.762074 8.112551 3.386390 7.219739 2.133741 3.871976 7.663781 2.160298 1.083695 3.388985 2.733249 4.002342 2.781178 4.967484 4.048070 4.993020 6.587642 5.899002 5.446457 5.170260 6.450309 8.171120 8.666774 7.272985 8.980917 8.521182 7.885437 8.234880 7.412286 2.468365 4.952488 8.295985 0.000000 7.255119 4.588944 5.116956 5.996223 5.927525 6.837644 6.427552 4.947122 6.316791 6.821271 8.348519 3.379676 5.098973 3.858463 2.134265 6.371447 2.155131 3.389429 1.083760 2.728766 2.780132 3.997295 4.046837 4.963056 4.990097 6.881938 4.467386 6.571683 5.288672 7.009658 7.397202 7.468688 5.876972 8.909098 8.837401 8.622394 7.521302 4.782983 4.941785 2.431248 7.208615 4.296491 0.000000 9.125571 6.280503 7.262492 8.171463 8.238907 8.222112 8.149835 6.813469 7.378365 8.138553 9.688841 4.975304 7.336650 4.955412 4.041632 8.658803 2.724055 3.995081 2.775540 2.157575 1.084051 3.396156 2.144917 3.867523 3.396387 8.583520 6.248091 7.637790 6.301007 7.811693 8.455119 8.935729 7.199499 10.394630 9.970276 9.965481 9.512432 6.926779 5.944417 4.525451 9.498835 4.483132 2.331754 0.000000 9.763772 6.215546 7.675336 7.934374 8.788854 9.021178 8.586761 7.372459 8.017933 9.649393 10.233623 4.979324 8.229614 4.036647 4.964990 8.574095 2.724619 2.774635 3.991095 2.157862 3.396365 1.084060 3.867643 2.144780 3.396338 8.477749 7.445813 7.671290 7.221219 8.648640 10.132895 10.484838 9.012519 11.027665 10.706539 10.045228 9.844383 8.394632 4.556726 5.935605 9.082909 2.329382 4.478101 4.298736 0.000000 11.576814 8.624160 9.619165 10.441602 10.429411 10.642822 10.586201 9.240288 9.712331 10.558351 12.084294 7.273756 9.638622 7.020020 6.407078 10.851851 4.659810 5.818305 5.054980 3.411849 2.147329 3.868173 1.084456 3.394966 2.154188 10.968317 8.704947 9.908646 8.650489 10.070085 10.809492 11.367457 9.617966 12.824940 12.319025 12.322970 11.935791 9.232515 7.925369 6.906514 11.610560 5.951640 4.548438 2.461671 4.952090 0.000000 12.086896 8.576616 9.939558 10.263778 10.879134 11.266717 10.924919 9.660699 10.199064 11.757752 12.519389 7.276355 10.341770 6.401797 7.028467 10.794004 4.659989 5.055206 5.814658 3.411883 3.868065 2.147469 3.394891 1.084441 2.154055 10.884402 9.601072 9.926711 9.334897 10.722310 12.159929 12.618445 11.037025 13.338738 12.914126 12.381465 12.204355 10.385623 6.940887 7.906434 11.284037 4.548240 5.946835 4.951956 2.461525 4.295093 0.000000 12.881063 9.580179 10.768951 11.347283 11.596007 11.972960 11.788555 10.451013 10.930303 12.161158 13.338733 8.203168 10.949380 7.598949 7.605940 11.789870 5.387848 6.232189 6.230044 3.903509 3.402204 3.402424 2.156169 2.156355 1.084129 11.964276 10.134696 10.891961 9.943112 11.345489 12.467117 13.013937 11.308155 14.139376 13.634148 13.390827 13.122706 10.750933 8.336568 8.307368 12.403780 5.989721 5.986983 4.290953 4.291019 2.485943 2.486070 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4135981 0.0989267 0.0880388 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= 1.19D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.74D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03153116743 -1091.03153117 1 1.086281414868e+03 -6.776977613059e+03 2.480341956493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 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. PT1669.200S Wed Jul 7 18:20:36 2021 GINC-DUBNIO PAULAPLA 07-Jul-2021 0 Wavefunction bitertanol_RR CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0315312 RMSD=2.907e-09 Dipole=0.5395372,-0.9271454,0.9691928 Quadrupole=2.2471403,-8.3292558,6.0821155,4.4874728,0.6747108,5.5490264 PG=C01 [X(C20H23N3O2)] 0 -4.6068268077 0.5133961335 0.1356617979 0 -1.2565850099 -0.4900254249 -0.6944342709 0 -2.2559945468 1.6359534651 -0.57853993 0 -2.5821904532 1.8133602255 -1.8897528206 0 -2.438072305 3.804888783 -0.8244698926 0 -3.7006341333 -1.5340916788 1.0454875225 0 -3.5435801768 -0.4277519534 -0.0327269562 0 -2.1759761242 0.3060618467 0.0217037367 0 -2.5157759465 -2.5156074826 1.003830425 0 -3.8032062011 -0.9243992386 2.4558434107 0 -4.9924882471 -2.3120203204 0.7325045942 0 0.0971730872 -0.4065327878 -0.4301465676 0 -2.1886164557 2.8290124916 0.0370360879 0 0.8815073724 -1.3733051046 -1.0629640636 0 0.6949454437 0.5492960103 0.3905289634 0 -2.6716174264 3.1273572163 -1.9845138631 0 2.8860489572 -0.4387115319 -0.0465166139 0 2.2561658189 -1.385227195 -0.8728187785 0 2.07722279 0.5205448538 0.5754035017 0 4.3561843987 -0.455051224 0.1576842991 0 4.91529692 -0.1291511589 1.4043114148 0 5.226646879 -0.7978288807 -0.890005886 0 6.2955145348 -0.1430918032 1.5955793251 0 6.6067796546 -0.8141646188 -0.6976882719 0 7.1485467885 -0.4862077375 0.5458103096 0 -3.6115156763 -0.889989349 -1.0228812016 0 -1.8605581794 0.4613560553 1.0532690159 0 -2.3721965423 -2.9295133382 0.0023856175 0 -1.5798616855 -2.0468889441 1.3154447953 0 -2.7152866453 -3.344477467 1.689020896 0 -3.9309583678 -1.7253623361 3.189522299 0 -4.6577216927 -0.250126922 2.5409757828 0 -2.9006968161 -0.3702759604 2.7293139283 0 -5.8690224672 -1.6613036445 0.7600793033 0 -5.1374748865 -3.1072268204 1.4693356127 0 -4.9391739815 -2.7743388743 -0.2582502049 0 -4.742429702 0.9773567673 -0.699513135 0 -1.9587160259 2.933838656 1.0855410319 0 0.3991412029 -2.1146693068 -1.6888146996 0 0.1189622601 1.3227098072 0.878688134 0 -2.908349263 3.6141158619 -2.9177496252 0 2.8447716705 -2.1555703267 -1.3570815084 0 2.5283704404 1.2816900011 1.201231193 0 4.265137669 0.1192888113 2.2354176394 0 4.8227983386 -1.0361884223 -1.8673885103 0 6.7041123923 0.1062847108 2.568669384 0 7.2598035491 -1.075555143 -1.5230647525 0 8.2222702189 -0.498028533 0.6951920636 Gaussian 16 7-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/CONF57/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 CONF57 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 2119.3649229847 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 -0.0525296521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.594445 0.000000 2.701228 2.352028 0.000000 3.145054 2.914035 1.362775 0.000000 4.057003 4.456356 2.190414 2.263136 0.000000 2.416852 3.176599 3.843649 4.590423 5.796164 0.000000 1.429898 2.381613 2.492924 3.065192 4.445700 1.552804 0.000000 2.442337 1.411343 1.461269 2.467919 3.609223 2.599785 1.552993 0.000000 3.781676 2.927908 4.450488 5.207417 6.580075 1.539155 2.547543 3.006968 0.000000 2.845401 4.074090 4.261074 5.279244 5.915252 1.539919 2.550891 3.175996 2.509534 0.000000 2.913406 4.394632 4.979331 5.450187 6.809243 1.540136 2.497075 3.910541 2.499834 2.511928 0.000000 4.826388 1.381839 3.119482 3.773243 4.931433 4.227555 3.662441 2.424699 3.651300 4.879558 5.557634 0.000000 3.349559 3.524166 1.344196 2.213361 1.325426 4.726505 3.528074 2.523029 5.441203 4.748224 5.897083 3.988966 0.000000 5.926058 2.342528 4.374268 4.778663 6.155500 5.046528 4.640782 3.653079 4.137394 5.876229 6.213591 1.396527 5.319317 0.000000 5.308016 2.462886 3.290587 4.187740 4.678772 4.908217 4.370225 2.904718 4.480904 5.164365 6.375812 1.394435 3.692830 2.417404 0.000000 3.882393 4.092930 2.091361 1.320441 1.363559 5.654104 4.148324 3.497181 6.387295 6.116698 6.508107 4.750856 2.099753 5.807746 4.860141 0.000000 7.555322 4.193310 5.570269 6.194432 6.852709 6.765850 6.429653 5.116976 5.881874 7.158480 8.135571 2.815322 6.036326 2.434095 2.442970 6.881885 0.000000 7.191834 3.629411 5.438173 5.888532 6.998251 6.259834 5.937977 4.827475 5.250809 6.928805 7.481911 2.411442 6.192232 1.387798 2.788519 6.773650 1.405496 0.000000 6.698503 3.707832 4.620876 5.427568 5.756253 6.150296 5.732584 4.294448 5.522446 6.340612 7.617672 2.406491 4.880189 2.775005 1.394882 5.991672 1.400413 2.400278 0.000000 9.015206 5.677192 6.973897 7.581473 8.079210 8.177093 7.902106 6.577758 7.223967 8.489846 9.548635 4.299660 7.323527 3.795597 3.803630 8.173901 1.484339 2.517388 2.513950 0.000000 9.627730 6.528943 7.646876 8.416444 8.632275 8.737098 8.585269 7.237898 7.815139 8.817621 10.167618 5.162993 7.815738 4.889461 4.393110 8.924699 2.513678 3.719412 3.027186 1.404598 0.000000 9.973390 6.493480 7.874657 8.294320 8.940762 9.164309 8.819794 7.539802 8.153680 9.630627 10.457344 5.164890 8.306595 4.386493 4.898044 8.887498 2.513730 3.028051 3.715428 1.404584 2.409971 0.000000 11.019228 7.899287 9.001117 9.735959 9.885278 10.107446 9.976983 8.628150 9.144279 10.165366 11.526845 6.526286 9.123757 6.155709 5.770435 10.194232 3.795830 4.894101 4.390348 2.434309 1.393477 2.783755 0.000000 11.322626 7.870043 9.195980 9.631307 10.156824 10.478537 10.179454 8.883087 9.434569 10.877717 11.782701 6.527842 9.548380 5.764096 6.163848 10.162685 3.795896 4.391426 4.890715 2.434297 2.783659 1.393564 2.409627 0.000000 11.804924 8.496144 9.706345 10.291124 10.592188 10.911117 10.707927 9.372785 9.885716 11.125697 12.278973 7.119039 9.921298 6.530764 6.537993 10.765501 4.303719 5.172633 5.170373 2.819379 2.419074 2.419168 1.395495 1.395477 0.000000 2.074212 2.411130 2.900907 3.019781 4.843368 2.168170 1.094844 2.140670 2.819723 3.484172 2.647761 3.786745 4.120563 4.519121 4.755510 4.236416 6.585992 5.890455 6.075020 8.066421 8.898127 8.839642 10.274407 10.223750 10.881304 0.000000 2.895980 2.079514 2.049109 3.318139 3.877968 2.714360 2.191452 1.089831 3.048617 2.767926 4.195652 2.605084 2.597335 3.919611 2.641506 4.122318 4.954789 4.905823 3.967112 6.347422 6.810590 7.455893 8.196400 8.740058 9.073002 3.033544 0.000000 4.106697 2.771507 4.603745 5.110688 6.785293 2.190892 2.762641 3.241577 1.093080 3.476741 2.789319 3.556726 5.761556 3.760764 4.654044 6.381466 5.818559 4.957070 5.659380 7.170648 7.931897 7.942472 9.242923 9.251314 9.844268 2.597449 3.586659 0.000000 4.136359 2.562800 4.196148 5.116589 6.289600 2.198525 2.880167 2.750545 1.092125 2.739298 3.472194 2.924090 5.077335 3.488392 3.573569 6.233336 4.938171 4.465580 4.529199 6.253879 6.772939 7.263107 8.107063 8.520177 8.900179 3.306630 2.537483 1.769448 0.000000 4.568811 3.994567 5.491582 6.279222 7.583398 2.159292 3.486800 4.049351 1.093762 2.761949 2.677039 4.586101 6.412364 4.939217 5.336407 7.441869 6.544504 5.925962 6.256731 7.790987 8.285239 8.729897 9.563061 9.949864 10.333046 3.765920 3.952102 1.770493 1.764224 0.000000 3.846414 4.874777 5.319985 6.335674 6.994606 2.164837 3.495246 4.152315 2.721117 1.093685 2.740064 5.573792 5.806570 6.431750 5.865784 7.204546 7.654999 7.409373 6.926468 8.915294 9.164666 10.067999 10.470195 11.268745 11.457755 4.306302 3.692137 3.746673 3.023773 2.520098 0.000000 2.524102 4.700336 4.365429 5.310100 5.718061 2.191134 2.810126 3.579824 3.476083 1.091828 2.762977 5.609016 4.674109 6.703206 5.823619 5.985989 7.977415 7.793862 7.058108 9.325909 9.641023 10.477230 10.994481 11.734397 11.975992 3.768958 3.247091 4.341334 3.768753 3.751518 1.767800 0.000000 3.227815 3.799934 3.922052 5.119130 5.502309 2.197644 2.836454 2.883367 2.779911 1.093783 3.483276 4.355540 4.241564 5.449083 4.386818 5.874188 6.418438 6.371712 5.496597 7.699532 7.931175 8.907075 9.268617 10.116002 10.284378 3.854132 2.140707 3.776923 2.560208 3.156337 1.763375 1.771170 0.000000 2.590821 4.976151 5.071270 5.467921 6.645410 2.190787 2.749159 4.249037 3.468935 2.772407 1.092019 6.211809 5.850737 6.998291 6.936065 6.378673 8.876745 8.292241 8.242414 10.313718 10.911648 11.250878 12.287351 12.589216 13.072256 2.978290 4.545265 3.796083 4.342120 3.693515 3.108438 2.574929 3.788878 0.000000 3.894764 5.156835 5.915613 6.482679 7.766960 2.172306 3.460676 4.745171 2.727639 2.741935 1.093752 6.188968 6.781311 6.756269 6.967863 7.541854 8.590443 7.944614 8.124759 9.944045 10.484817 10.877262 11.811659 12.160660 12.596387 3.668220 4.862723 3.135329 3.715456 2.443675 2.514811 3.088947 3.752549 1.768870 0.000000 3.327886 4.355434 5.172303 5.409635 7.061328 2.184474 2.739528 4.147590 2.744567 3.475486 1.094612 5.567840 6.249025 6.040761 6.573490 6.553763 8.169094 7.353927 7.796221 9.589358 10.337878 10.375434 11.686675 11.719404 12.328627 2.428603 4.654855 2.584837 3.780301 3.010415 3.742190 3.779752 4.342862 1.772134 1.770506 0.000000 0.964969 3.782109 2.575023 2.604267 3.649742 3.230749 1.963714 2.749086 4.478858 3.801985 3.596277 5.040780 3.239305 6.106257 5.562057 3.249922 7.786228 7.388652 6.952823 9.250479 9.945960 10.127688 11.329566 11.489739 12.045255 2.206924 3.412284 4.623235 4.817463 5.337851 4.804974 3.466217 4.118853 3.219029 4.641529 3.782676 0.000000 3.711240 3.922263 2.131208 3.239840 2.153289 4.795653 3.881058 2.843266 5.478454 4.490643 6.070210 4.205005 1.078520 5.588777 3.634695 3.157676 6.010607 6.344662 4.730014 7.226580 7.532302 8.334121 8.823829 9.518149 9.743216 4.668924 2.474641 5.976879 5.000403 6.352467 5.479474 4.420470 3.808739 6.042496 6.837125 6.578160 3.842304 0.000000 5.940973 2.523824 4.727539 4.935396 6.621030 4.962019 4.597104 3.926454 3.988462 6.021184 5.913662 2.143166 5.840808 1.083507 3.392327 6.082420 3.419165 2.155569 3.858367 4.671411 5.822832 5.067245 7.031471 6.419378 7.293827 4.246019 4.388755 3.347304 3.598141 4.756245 6.534485 6.851241 5.783744 6.744813 6.450830 5.565904 6.080715 6.224466 0.000000 4.851820 2.766379 2.803936 3.898875 3.949732 4.772678 4.160410 2.652308 4.657272 4.787517 6.273720 2.168825 2.881362 3.408810 1.080845 4.386572 3.408134 3.868894 2.137811 4.651272 5.038750 5.806325 6.388451 7.010205 7.266227 4.735870 2.165851 5.005515 3.798810 5.520167 5.570687 5.296577 3.925475 6.691365 6.899517 6.607812 5.122804 2.637285 4.299552 0.000000 4.671468 4.951306 3.132187 2.099018 2.153921 6.545151 5.006353 4.485530 7.287415 7.090444 7.265472 5.602406 3.140885 6.532810 5.772483 1.078844 7.631804 7.473111 6.828487 8.876365 9.690289 9.473920 10.917777 10.727349 11.399564 4.936794 5.177524 7.185662 7.192481 8.347552 8.176462 6.913057 6.911206 7.079694 8.330184 7.211764 3.903450 4.170242 6.728206 5.369180 0.000000 8.054687 4.475966 6.403093 6.744484 7.982430 7.000065 6.749097 5.759218 5.868475 7.762074 8.112551 3.386390 7.219739 2.133741 3.871976 7.663781 2.160298 1.083695 3.388985 2.733249 4.002342 2.781178 4.967484 4.048070 4.993020 6.587642 5.899002 5.446457 5.170260 6.450309 8.171120 8.666774 7.272985 8.980917 8.521182 7.885437 8.234880 7.412286 2.468365 4.952488 8.295985 0.000000 7.255119 4.588944 5.116956 5.996223 5.927525 6.837644 6.427552 4.947122 6.316791 6.821271 8.348519 3.379676 5.098973 3.858463 2.134265 6.371447 2.155131 3.389429 1.083760 2.728766 2.780132 3.997295 4.046837 4.963056 4.990097 6.881938 4.467386 6.571683 5.288672 7.009658 7.397202 7.468688 5.876972 8.909098 8.837401 8.622394 7.521302 4.782983 4.941785 2.431248 7.208615 4.296491 0.000000 9.125571 6.280503 7.262492 8.171463 8.238907 8.222112 8.149835 6.813469 7.378365 8.138553 9.688841 4.975304 7.336650 4.955412 4.041632 8.658803 2.724055 3.995081 2.775540 2.157575 1.084051 3.396156 2.144917 3.867523 3.396387 8.583520 6.248091 7.637790 6.301007 7.811693 8.455119 8.935729 7.199499 10.394630 9.970276 9.965481 9.512432 6.926779 5.944417 4.525451 9.498835 4.483132 2.331754 0.000000 9.763772 6.215546 7.675336 7.934374 8.788854 9.021178 8.586761 7.372459 8.017933 9.649393 10.233623 4.979324 8.229614 4.036647 4.964990 8.574095 2.724619 2.774635 3.991095 2.157862 3.396365 1.084060 3.867643 2.144780 3.396338 8.477749 7.445813 7.671290 7.221219 8.648640 10.132895 10.484838 9.012519 11.027665 10.706539 10.045228 9.844383 8.394632 4.556726 5.935605 9.082909 2.329382 4.478101 4.298736 0.000000 11.576814 8.624160 9.619165 10.441602 10.429411 10.642822 10.586201 9.240288 9.712331 10.558351 12.084294 7.273756 9.638622 7.020020 6.407078 10.851851 4.659810 5.818305 5.054980 3.411849 2.147329 3.868173 1.084456 3.394966 2.154188 10.968317 8.704947 9.908646 8.650489 10.070085 10.809492 11.367457 9.617966 12.824940 12.319025 12.322970 11.935791 9.232515 7.925369 6.906514 11.610560 5.951640 4.548438 2.461671 4.952090 0.000000 12.086896 8.576616 9.939558 10.263778 10.879134 11.266717 10.924919 9.660699 10.199064 11.757752 12.519389 7.276355 10.341770 6.401797 7.028467 10.794004 4.659989 5.055206 5.814658 3.411883 3.868065 2.147469 3.394891 1.084441 2.154055 10.884402 9.601072 9.926711 9.334897 10.722310 12.159929 12.618445 11.037025 13.338738 12.914126 12.381465 12.204355 10.385623 6.940887 7.906434 11.284037 4.548240 5.946835 4.951956 2.461525 4.295093 0.000000 12.881063 9.580179 10.768951 11.347283 11.596007 11.972960 11.788555 10.451013 10.930303 12.161158 13.338733 8.203168 10.949380 7.598949 7.605940 11.789870 5.387848 6.232189 6.230044 3.903509 3.402204 3.402424 2.156169 2.156355 1.084129 11.964276 10.134696 10.891961 9.943112 11.345489 12.467117 13.013937 11.308155 14.139376 13.634148 13.390827 13.122706 10.750933 8.336568 8.307368 12.403780 5.989721 5.986983 4.290953 4.291019 2.485943 2.486070 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4135981 0.0989267 0.0880388 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= 1.19D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.74D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03153116744 -1091.03153117 1 1.086281414868e+03 -6.776977613059e+03 2.480341956493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 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 4.5719 271.19 0.7443 0.000 90 91 0.69839 -1090.86351553 2 Singlet-A 4.6859 264.59 0.0143 0.000 88 91 -0.22355 89 91 -0.14634 90 92 0.63974 3 Singlet-A 4.8456 255.87 0.0073 0.000 88 91 -0.18082 89 91 0.30423 90 93 -0.10646 90 94 0.58885 4 Singlet-A 5.0339 246.30 0.0023 0.000 90 93 0.68365 90 94 0.12223 5 Singlet-A 5.4587 227.13 0.0482 0.000 87 94 0.19985 89 91 0.53145 90 92 0.13609 90 94 -0.27948 90 95 -0.20047 90 96 0.10494 6 Singlet-A 5.5596 223.01 0.0052 0.000 88 91 0.26816 89 91 0.16508 90 92 0.12717 90 95 0.53880 90 96 -0.25105 7 Singlet-A 5.6629 218.94 0.0859 0.000 87 92 0.21887 88 91 0.52399 90 92 0.16919 90 94 0.19422 90 95 -0.26576 90 97 -0.10526 8 Singlet-A 5.7024 217.43 0.0104 0.000 87 91 0.51297 90 96 0.24150 90 97 0.36267 9 Singlet-A 5.8151 213.21 0.0239 0.000 88 92 -0.12522 89 92 0.64439 89 94 0.12830 90 96 -0.15751 90 97 -0.11403 10 Singlet-A 5.8686 211.27 0.0049 0.000 87 91 -0.19910 89 92 0.14526 89 94 0.17882 90 95 0.23561 90 96 0.53589 90 97 -0.10924 90 98 -0.11071 90 99 -0.10352 PT81724.100S Wed Jul 7 19:45:59 2021 GINC-DUBNIO PAULAPLA 07-Jul-2021 0 Electronicspectrum bitertanol_RR CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0315312 RMSD=1.578e-09 PG=C01 [X(C20H23N3O2)] 0 -4.6068268077 0.5133961335 0.1356617979 0 -1.2565850099 -0.4900254249 -0.6944342709 0 -2.2559945468 1.6359534651 -0.57853993 0 -2.5821904532 1.8133602255 -1.8897528206 0 -2.438072305 3.804888783 -0.8244698926 0 -3.7006341333 -1.5340916788 1.0454875225 0 -3.5435801768 -0.4277519534 -0.0327269562 0 -2.1759761242 0.3060618467 0.0217037367 0 -2.5157759465 -2.5156074826 1.003830425 0 -3.8032062011 -0.9243992386 2.4558434107 0 -4.9924882471 -2.3120203204 0.7325045942 0 0.0971730872 -0.4065327878 -0.4301465676 0 -2.1886164557 2.8290124916 0.0370360879 0 0.8815073724 -1.3733051046 -1.0629640636 0 0.6949454437 0.5492960103 0.3905289634 0 -2.6716174264 3.1273572163 -1.9845138631 0 2.8860489572 -0.4387115319 -0.0465166139 0 2.2561658189 -1.385227195 -0.8728187785 0 2.07722279 0.5205448538 0.5754035017 0 4.3561843987 -0.455051224 0.1576842991 0 4.91529692 -0.1291511589 1.4043114148 0 5.226646879 -0.7978288807 -0.890005886 0 6.2955145348 -0.1430918032 1.5955793251 0 6.6067796546 -0.8141646188 -0.6976882719 0 7.1485467885 -0.4862077375 0.5458103096 0 -3.6115156763 -0.889989349 -1.0228812016 0 -1.8605581794 0.4613560553 1.0532690159 0 -2.3721965423 -2.9295133382 0.0023856175 0 -1.5798616855 -2.0468889441 1.3154447953 0 -2.7152866453 -3.344477467 1.689020896 0 -3.9309583678 -1.7253623361 3.189522299 0 -4.6577216927 -0.250126922 2.5409757828 0 -2.9006968161 -0.3702759604 2.7293139283 0 -5.8690224672 -1.6613036445 0.7600793033 0 -5.1374748865 -3.1072268204 1.4693356127 0 -4.9391739815 -2.7743388743 -0.2582502049 0 -4.742429702 0.9773567673 -0.699513135 0 -1.9587160259 2.933838656 1.0855410319 0 0.3991412029 -2.1146693068 -1.6888146996 0 0.1189622601 1.3227098072 0.878688134 0 -2.908349263 3.6141158619 -2.9177496252 0 2.8447716705 -2.1555703267 -1.3570815084 0 2.5283704404 1.2816900011 1.201231193 0 4.265137669 0.1192888113 2.2354176394 0 4.8227983386 -1.0361884223 -1.8673885103 0 6.7041123923 0.1062847108 2.568669384 0 7.2598035491 -1.075555143 -1.5230647525 0 8.2222702189 -0.498028533 0.6951920636 Gaussian 16 7-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/CONF57/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 CONF57 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 2119.3649229847 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 -0.0525296521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.594445 0.000000 2.701228 2.352028 0.000000 3.145054 2.914035 1.362775 0.000000 4.057003 4.456356 2.190414 2.263136 0.000000 2.416852 3.176599 3.843649 4.590423 5.796164 0.000000 1.429898 2.381613 2.492924 3.065192 4.445700 1.552804 0.000000 2.442337 1.411343 1.461269 2.467919 3.609223 2.599785 1.552993 0.000000 3.781676 2.927908 4.450488 5.207417 6.580075 1.539155 2.547543 3.006968 0.000000 2.845401 4.074090 4.261074 5.279244 5.915252 1.539919 2.550891 3.175996 2.509534 0.000000 2.913406 4.394632 4.979331 5.450187 6.809243 1.540136 2.497075 3.910541 2.499834 2.511928 0.000000 4.826388 1.381839 3.119482 3.773243 4.931433 4.227555 3.662441 2.424699 3.651300 4.879558 5.557634 0.000000 3.349559 3.524166 1.344196 2.213361 1.325426 4.726505 3.528074 2.523029 5.441203 4.748224 5.897083 3.988966 0.000000 5.926058 2.342528 4.374268 4.778663 6.155500 5.046528 4.640782 3.653079 4.137394 5.876229 6.213591 1.396527 5.319317 0.000000 5.308016 2.462886 3.290587 4.187740 4.678772 4.908217 4.370225 2.904718 4.480904 5.164365 6.375812 1.394435 3.692830 2.417404 0.000000 3.882393 4.092930 2.091361 1.320441 1.363559 5.654104 4.148324 3.497181 6.387295 6.116698 6.508107 4.750856 2.099753 5.807746 4.860141 0.000000 7.555322 4.193310 5.570269 6.194432 6.852709 6.765850 6.429653 5.116976 5.881874 7.158480 8.135571 2.815322 6.036326 2.434095 2.442970 6.881885 0.000000 7.191834 3.629411 5.438173 5.888532 6.998251 6.259834 5.937977 4.827475 5.250809 6.928805 7.481911 2.411442 6.192232 1.387798 2.788519 6.773650 1.405496 0.000000 6.698503 3.707832 4.620876 5.427568 5.756253 6.150296 5.732584 4.294448 5.522446 6.340612 7.617672 2.406491 4.880189 2.775005 1.394882 5.991672 1.400413 2.400278 0.000000 9.015206 5.677192 6.973897 7.581473 8.079210 8.177093 7.902106 6.577758 7.223967 8.489846 9.548635 4.299660 7.323527 3.795597 3.803630 8.173901 1.484339 2.517388 2.513950 0.000000 9.627730 6.528943 7.646876 8.416444 8.632275 8.737098 8.585269 7.237898 7.815139 8.817621 10.167618 5.162993 7.815738 4.889461 4.393110 8.924699 2.513678 3.719412 3.027186 1.404598 0.000000 9.973390 6.493480 7.874657 8.294320 8.940762 9.164309 8.819794 7.539802 8.153680 9.630627 10.457344 5.164890 8.306595 4.386493 4.898044 8.887498 2.513730 3.028051 3.715428 1.404584 2.409971 0.000000 11.019228 7.899287 9.001117 9.735959 9.885278 10.107446 9.976983 8.628150 9.144279 10.165366 11.526845 6.526286 9.123757 6.155709 5.770435 10.194232 3.795830 4.894101 4.390348 2.434309 1.393477 2.783755 0.000000 11.322626 7.870043 9.195980 9.631307 10.156824 10.478537 10.179454 8.883087 9.434569 10.877717 11.782701 6.527842 9.548380 5.764096 6.163848 10.162685 3.795896 4.391426 4.890715 2.434297 2.783659 1.393564 2.409627 0.000000 11.804924 8.496144 9.706345 10.291124 10.592188 10.911117 10.707927 9.372785 9.885716 11.125697 12.278973 7.119039 9.921298 6.530764 6.537993 10.765501 4.303719 5.172633 5.170373 2.819379 2.419074 2.419168 1.395495 1.395477 0.000000 2.074212 2.411130 2.900907 3.019781 4.843368 2.168170 1.094844 2.140670 2.819723 3.484172 2.647761 3.786745 4.120563 4.519121 4.755510 4.236416 6.585992 5.890455 6.075020 8.066421 8.898127 8.839642 10.274407 10.223750 10.881304 0.000000 2.895980 2.079514 2.049109 3.318139 3.877968 2.714360 2.191452 1.089831 3.048617 2.767926 4.195652 2.605084 2.597335 3.919611 2.641506 4.122318 4.954789 4.905823 3.967112 6.347422 6.810590 7.455893 8.196400 8.740058 9.073002 3.033544 0.000000 4.106697 2.771507 4.603745 5.110688 6.785293 2.190892 2.762641 3.241577 1.093080 3.476741 2.789319 3.556726 5.761556 3.760764 4.654044 6.381466 5.818559 4.957070 5.659380 7.170648 7.931897 7.942472 9.242923 9.251314 9.844268 2.597449 3.586659 0.000000 4.136359 2.562800 4.196148 5.116589 6.289600 2.198525 2.880167 2.750545 1.092125 2.739298 3.472194 2.924090 5.077335 3.488392 3.573569 6.233336 4.938171 4.465580 4.529199 6.253879 6.772939 7.263107 8.107063 8.520177 8.900179 3.306630 2.537483 1.769448 0.000000 4.568811 3.994567 5.491582 6.279222 7.583398 2.159292 3.486800 4.049351 1.093762 2.761949 2.677039 4.586101 6.412364 4.939217 5.336407 7.441869 6.544504 5.925962 6.256731 7.790987 8.285239 8.729897 9.563061 9.949864 10.333046 3.765920 3.952102 1.770493 1.764224 0.000000 3.846414 4.874777 5.319985 6.335674 6.994606 2.164837 3.495246 4.152315 2.721117 1.093685 2.740064 5.573792 5.806570 6.431750 5.865784 7.204546 7.654999 7.409373 6.926468 8.915294 9.164666 10.067999 10.470195 11.268745 11.457755 4.306302 3.692137 3.746673 3.023773 2.520098 0.000000 2.524102 4.700336 4.365429 5.310100 5.718061 2.191134 2.810126 3.579824 3.476083 1.091828 2.762977 5.609016 4.674109 6.703206 5.823619 5.985989 7.977415 7.793862 7.058108 9.325909 9.641023 10.477230 10.994481 11.734397 11.975992 3.768958 3.247091 4.341334 3.768753 3.751518 1.767800 0.000000 3.227815 3.799934 3.922052 5.119130 5.502309 2.197644 2.836454 2.883367 2.779911 1.093783 3.483276 4.355540 4.241564 5.449083 4.386818 5.874188 6.418438 6.371712 5.496597 7.699532 7.931175 8.907075 9.268617 10.116002 10.284378 3.854132 2.140707 3.776923 2.560208 3.156337 1.763375 1.771170 0.000000 2.590821 4.976151 5.071270 5.467921 6.645410 2.190787 2.749159 4.249037 3.468935 2.772407 1.092019 6.211809 5.850737 6.998291 6.936065 6.378673 8.876745 8.292241 8.242414 10.313718 10.911648 11.250878 12.287351 12.589216 13.072256 2.978290 4.545265 3.796083 4.342120 3.693515 3.108438 2.574929 3.788878 0.000000 3.894764 5.156835 5.915613 6.482679 7.766960 2.172306 3.460676 4.745171 2.727639 2.741935 1.093752 6.188968 6.781311 6.756269 6.967863 7.541854 8.590443 7.944614 8.124759 9.944045 10.484817 10.877262 11.811659 12.160660 12.596387 3.668220 4.862723 3.135329 3.715456 2.443675 2.514811 3.088947 3.752549 1.768870 0.000000 3.327886 4.355434 5.172303 5.409635 7.061328 2.184474 2.739528 4.147590 2.744567 3.475486 1.094612 5.567840 6.249025 6.040761 6.573490 6.553763 8.169094 7.353927 7.796221 9.589358 10.337878 10.375434 11.686675 11.719404 12.328627 2.428603 4.654855 2.584837 3.780301 3.010415 3.742190 3.779752 4.342862 1.772134 1.770506 0.000000 0.964969 3.782109 2.575023 2.604267 3.649742 3.230749 1.963714 2.749086 4.478858 3.801985 3.596277 5.040780 3.239305 6.106257 5.562057 3.249922 7.786228 7.388652 6.952823 9.250479 9.945960 10.127688 11.329566 11.489739 12.045255 2.206924 3.412284 4.623235 4.817463 5.337851 4.804974 3.466217 4.118853 3.219029 4.641529 3.782676 0.000000 3.711240 3.922263 2.131208 3.239840 2.153289 4.795653 3.881058 2.843266 5.478454 4.490643 6.070210 4.205005 1.078520 5.588777 3.634695 3.157676 6.010607 6.344662 4.730014 7.226580 7.532302 8.334121 8.823829 9.518149 9.743216 4.668924 2.474641 5.976879 5.000403 6.352467 5.479474 4.420470 3.808739 6.042496 6.837125 6.578160 3.842304 0.000000 5.940973 2.523824 4.727539 4.935396 6.621030 4.962019 4.597104 3.926454 3.988462 6.021184 5.913662 2.143166 5.840808 1.083507 3.392327 6.082420 3.419165 2.155569 3.858367 4.671411 5.822832 5.067245 7.031471 6.419378 7.293827 4.246019 4.388755 3.347304 3.598141 4.756245 6.534485 6.851241 5.783744 6.744813 6.450830 5.565904 6.080715 6.224466 0.000000 4.851820 2.766379 2.803936 3.898875 3.949732 4.772678 4.160410 2.652308 4.657272 4.787517 6.273720 2.168825 2.881362 3.408810 1.080845 4.386572 3.408134 3.868894 2.137811 4.651272 5.038750 5.806325 6.388451 7.010205 7.266227 4.735870 2.165851 5.005515 3.798810 5.520167 5.570687 5.296577 3.925475 6.691365 6.899517 6.607812 5.122804 2.637285 4.299552 0.000000 4.671468 4.951306 3.132187 2.099018 2.153921 6.545151 5.006353 4.485530 7.287415 7.090444 7.265472 5.602406 3.140885 6.532810 5.772483 1.078844 7.631804 7.473111 6.828487 8.876365 9.690289 9.473920 10.917777 10.727349 11.399564 4.936794 5.177524 7.185662 7.192481 8.347552 8.176462 6.913057 6.911206 7.079694 8.330184 7.211764 3.903450 4.170242 6.728206 5.369180 0.000000 8.054687 4.475966 6.403093 6.744484 7.982430 7.000065 6.749097 5.759218 5.868475 7.762074 8.112551 3.386390 7.219739 2.133741 3.871976 7.663781 2.160298 1.083695 3.388985 2.733249 4.002342 2.781178 4.967484 4.048070 4.993020 6.587642 5.899002 5.446457 5.170260 6.450309 8.171120 8.666774 7.272985 8.980917 8.521182 7.885437 8.234880 7.412286 2.468365 4.952488 8.295985 0.000000 7.255119 4.588944 5.116956 5.996223 5.927525 6.837644 6.427552 4.947122 6.316791 6.821271 8.348519 3.379676 5.098973 3.858463 2.134265 6.371447 2.155131 3.389429 1.083760 2.728766 2.780132 3.997295 4.046837 4.963056 4.990097 6.881938 4.467386 6.571683 5.288672 7.009658 7.397202 7.468688 5.876972 8.909098 8.837401 8.622394 7.521302 4.782983 4.941785 2.431248 7.208615 4.296491 0.000000 9.125571 6.280503 7.262492 8.171463 8.238907 8.222112 8.149835 6.813469 7.378365 8.138553 9.688841 4.975304 7.336650 4.955412 4.041632 8.658803 2.724055 3.995081 2.775540 2.157575 1.084051 3.396156 2.144917 3.867523 3.396387 8.583520 6.248091 7.637790 6.301007 7.811693 8.455119 8.935729 7.199499 10.394630 9.970276 9.965481 9.512432 6.926779 5.944417 4.525451 9.498835 4.483132 2.331754 0.000000 9.763772 6.215546 7.675336 7.934374 8.788854 9.021178 8.586761 7.372459 8.017933 9.649393 10.233623 4.979324 8.229614 4.036647 4.964990 8.574095 2.724619 2.774635 3.991095 2.157862 3.396365 1.084060 3.867643 2.144780 3.396338 8.477749 7.445813 7.671290 7.221219 8.648640 10.132895 10.484838 9.012519 11.027665 10.706539 10.045228 9.844383 8.394632 4.556726 5.935605 9.082909 2.329382 4.478101 4.298736 0.000000 11.576814 8.624160 9.619165 10.441602 10.429411 10.642822 10.586201 9.240288 9.712331 10.558351 12.084294 7.273756 9.638622 7.020020 6.407078 10.851851 4.659810 5.818305 5.054980 3.411849 2.147329 3.868173 1.084456 3.394966 2.154188 10.968317 8.704947 9.908646 8.650489 10.070085 10.809492 11.367457 9.617966 12.824940 12.319025 12.322970 11.935791 9.232515 7.925369 6.906514 11.610560 5.951640 4.548438 2.461671 4.952090 0.000000 12.086896 8.576616 9.939558 10.263778 10.879134 11.266717 10.924919 9.660699 10.199064 11.757752 12.519389 7.276355 10.341770 6.401797 7.028467 10.794004 4.659989 5.055206 5.814658 3.411883 3.868065 2.147469 3.394891 1.084441 2.154055 10.884402 9.601072 9.926711 9.334897 10.722310 12.159929 12.618445 11.037025 13.338738 12.914126 12.381465 12.204355 10.385623 6.940887 7.906434 11.284037 4.548240 5.946835 4.951956 2.461525 4.295093 0.000000 12.881063 9.580179 10.768951 11.347283 11.596007 11.972960 11.788555 10.451013 10.930303 12.161158 13.338733 8.203168 10.949380 7.598949 7.605940 11.789870 5.387848 6.232189 6.230044 3.903509 3.402204 3.402424 2.156169 2.156355 1.084129 11.964276 10.134696 10.891961 9.943112 11.345489 12.467117 13.013937 11.308155 14.139376 13.634148 13.390827 13.122706 10.750933 8.336568 8.307368 12.403780 5.989721 5.986983 4.290953 4.291019 2.485943 2.486070 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4135981 0.0989267 0.0880388 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= 1.17D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.85D-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 -1091.03812130956 -1091.10443167108 -0.066310361527 -1091.10448916674 -0.000057495661 -1091.10470625487 -0.000217088124 -1091.10472744761 -0.000021192741 -1091.10473229711 -0.000004849497 -1091.10473249226 -0.000000195157 -1091.10473252727 -0.000000035011 -1091.10473252870 -0.000000001424 -1091.10473252922 -0.000000000526 -1091.10473252922 0.000000000004 -1091.10473253 11 1.085936014243e+03 -6.777031843453e+03 2.480668386151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6602446768 LenY= 6600671212 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. PT65429.600S Wed Jul 7 20:54:20 2021 GINC-DUBNIO PAULAPLA 07-Jul-2021 0 Single Point bitertanol_RR CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1047325 RMSD=5.359e-09 Dipole=0.4903361,-0.9226904,0.9505831 Quadrupole=2.0882766,-8.1349554,6.0466789,4.4539974,0.5684402,5.4677603 PG=C01 [X(C20H23N3O2)] 0 -4.6068268077 0.5133961335 0.1356617979 0 -1.2565850099 -0.4900254249 -0.6944342709 0 -2.2559945468 1.6359534651 -0.57853993 0 -2.5821904532 1.8133602255 -1.8897528206 0 -2.438072305 3.804888783 -0.8244698926 0 -3.7006341333 -1.5340916788 1.0454875225 0 -3.5435801768 -0.4277519534 -0.0327269562 0 -2.1759761242 0.3060618467 0.0217037367 0 -2.5157759465 -2.5156074826 1.003830425 0 -3.8032062011 -0.9243992386 2.4558434107 0 -4.9924882471 -2.3120203204 0.7325045942 0 0.0971730872 -0.4065327878 -0.4301465676 0 -2.1886164557 2.8290124916 0.0370360879 0 0.8815073724 -1.3733051046 -1.0629640636 0 0.6949454437 0.5492960103 0.3905289634 0 -2.6716174264 3.1273572163 -1.9845138631 0 2.8860489572 -0.4387115319 -0.0465166139 0 2.2561658189 -1.385227195 -0.8728187785 0 2.07722279 0.5205448538 0.5754035017 0 4.3561843987 -0.455051224 0.1576842991 0 4.91529692 -0.1291511589 1.4043114148 0 5.226646879 -0.7978288807 -0.890005886 0 6.2955145348 -0.1430918032 1.5955793251 0 6.6067796546 -0.8141646188 -0.6976882719 0 7.1485467885 -0.4862077375 0.5458103096 0 -3.6115156763 -0.889989349 -1.0228812016 0 -1.8605581794 0.4613560553 1.0532690159 0 -2.3721965423 -2.9295133382 0.0023856175 0 -1.5798616855 -2.0468889441 1.3154447953 0 -2.7152866453 -3.344477467 1.689020896 0 -3.9309583678 -1.7253623361 3.189522299 0 -4.6577216927 -0.250126922 2.5409757828 0 -2.9006968161 -0.3702759604 2.7293139283 0 -5.8690224672 -1.6613036445 0.7600793033 0 -5.1374748865 -3.1072268204 1.4693356127 0 -4.9391739815 -2.7743388743 -0.2582502049 0 -4.742429702 0.9773567673 -0.699513135 0 -1.9587160259 2.933838656 1.0855410319 0 0.3991412029 -2.1146693068 -1.6888146996 0 0.1189622601 1.3227098072 0.878688134 0 -2.908349263 3.6141158619 -2.9177496252 0 2.8447716705 -2.1555703267 -1.3570815084 0 2.5283704404 1.2816900011 1.201231193 0 4.265137669 0.1192888113 2.2354176394 0 4.8227983386 -1.0361884223 -1.8673885103 0 6.7041123923 0.1062847108 2.568669384 0 7.2598035491 -1.075555143 -1.5230647525 0 8.2222702189 -0.498028533 0.6951920636