Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization ipconazole_RRR CONF115 gas EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615790/Gau-3641.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615790/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF115/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 ipconazole_RRR CONF115 gas 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 35 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7293 1.4111 0.9614 1.3366 1.4426 1.3397 1.3124 1.3096 1.3471 1.5431 1.5438 1.534 1.5474 1.5416 1.0973 1.5302 1.5372 1.0966 1.535 1.0889 1.0915 1.0902 1.0905 1.5278 1.5283 1.0968 1.0889 1.0915 1.5019 1.0938 1.0906 1.0913 1.0913 1.0859 1.0924 1.0909 1.0915 1.3926 1.3897 1.079 1.3844 1.0841 1.3871 1.0838 1.3866 1.0813 1.3842 1.0813 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.2022 121.9354 109.4376 128.4579 102.7983 102.5843 108.7513 109.7694 108.3206 103.2214 110.7457 115.8044 105.1039 116.9736 104.9153 116.1214 107.48 105.3842 101.311 114.3732 110.4151 111.9511 111.8532 107.0024 106.0885 112.5325 110.2687 111.0368 111.0111 105.9874 104.4153 112.6437 110.0083 113.0939 110.1457 106.5719 115.7425 109.4304 107.6265 109.4129 107.155 107.1055 112.5337 108.4785 107.1739 112.1479 109.0386 107.2146 111.8827 110.6888 109.5862 109.5211 108.0259 106.9786 111.6508 109.6586 112.6567 106.5236 108.1804 107.918 111.1608 111.2338 111.8696 107.2446 107.5471 107.5629 119.8748 121.9734 118.1428 110.3733 123.0048 126.6201 121.3179 119.172 119.5079 121.3824 119.6105 119.0067 119.2955 120.5256 120.1782 119.2317 120.5066 120.2617 114.8034 121.8203 123.3751 119.6609 119.7107 120.6281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 -157.941 -45.6893 81.631 176.1777 0.5308 -80.3439 44.3366 159.7966 94.4117 -140.9079 -25.4479 -0.5661 179.883 -175.8477 4.6014 -0.344 179.2593 0.3274 179.8583 0.0185 -179.5778 87.0957 -43.3746 -159.7095 -29.435 -159.9053 83.7598 -153.9864 75.5433 -40.7916 -72.2483 167.1452 46.4039 43.5584 -77.0481 162.2106 164.7407 44.1342 -76.6071 -55.2461 -177.8864 63.5276 -174.424 62.9357 -55.6503 68.5236 -54.1166 -172.7026 4.0392 -117.5708 124.3246 135.0042 13.3942 -104.7104 -107.3376 131.0524 12.9477 80.3968 -155.4527 -39.391 -44.717 79.4335 -164.5047 -163.5263 -39.3758 76.6859 -41.1696 -164.2654 76.9974 81.1311 -41.9647 -160.7019 -158.782 78.1222 -40.615 -177.7912 59.7563 -57.9983 67.7051 -54.7474 -172.502 -55.1765 -177.6291 64.6163 23.1977 146.0006 -94.8754 145.7612 -91.4359 27.6881 -96.6041 26.1988 145.3228 69.5018 -172.675 -52.4673 -54.6578 63.1654 -176.6269 -170.4538 -52.6306 67.5771 -61.2778 179.2868 58.9692 66.5023 -52.9331 -173.2507 -177.6702 62.8944 -57.4233 76.0787 -102.8115 -160.8051 20.3047 -44.6254 136.4844 -178.5257 2.0295 0.4067 -179.0381 178.5762 -1.6449 -0.3325 179.4464 -0.1348 -179.8262 179.3081 -0.3832 -0.012 179.9055 -179.7923 0.1252 -179.9951 -0.2236 -0.3027 179.4689 -179.9329 0.2956 0.1494 -179.6221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2108.2324243200 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 658 RedAO= T EigKep= 1.23D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.06D-07 NBFU= 655 Berny optimization. local minimum Step number 22 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00163 0.00291 0.00304 0.00395 0.00463 0.00547 0.00587 0.00746 0.01156 0.01614 0.01815 0.02215 0.02236 0.02240 0.02256 0.02262 0.02274 0.02280 0.02282 0.02288 0.02307 0.02611 0.02645 0.03433 0.03565 0.03741 0.03884 0.04195 0.04261 0.04422 0.04628 0.04683 0.04881 0.05075 0.05175 0.05252 0.05341 0.05431 0.05450 0.05454 0.05541 0.05579 0.05670 0.05764 0.05928 0.06753 0.07167 0.07206 0.07339 0.08550 0.09335 0.09592 0.10172 0.10254 0.12747 0.12937 0.14970 0.15442 0.15702 0.15981 0.15998 0.16000 0.16000 0.16003 0.16005 0.16005 0.16010 0.16020 0.16056 0.16176 0.16903 0.17756 0.17911 0.19576 0.20865 0.22002 0.22385 0.22656 0.23192 0.23348 0.23953 0.24996 0.25004 0.25674 0.26450 0.27391 0.27609 0.28583 0.28859 0.29175 0.29321 0.29596 0.30097 0.30574 0.33066 0.33239 0.34007 0.34039 0.34077 0.34434 0.34536 0.34574 0.34646 0.34661 0.34689 0.34698 0.34706 0.34755 0.34812 0.34923 0.35002 0.35076 0.35412 0.35550 0.35696 0.35840 0.35887 0.36154 0.36487 0.37698 0.40337 0.40882 0.43242 0.43456 0.47324 0.48010 0.48128 0.48858 0.50051 0.53695 0.55178 0.57055 0.61109 0.71713 -1.82234071e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.83380 1.77272 2.00509 1.90607 1.95643 1.95284 1.87131 1.85551 1.94292 1.92600 1.92861 1.95044 1.86178 1.83850 1.95046 1.91495 1.97184 1.91776 1.87057 2.02284 1.90776 1.86825 1.91813 1.87303 1.86681 1.96285 1.88784 1.86689 1.95498 1.89556 1.89255 1.95229 1.91802 1.91206 1.91215 1.88771 1.87997 1.94310 1.91260 1.95360 1.86919 1.88373 1.89914 1.93349 1.93503 1.95042 1.87678 1.88211 1.88326 2.09040 2.12813 2.06446 1.92855 2.14152 2.21312 2.11601 2.07802 2.08913 2.11763 2.08840 2.07715 2.07874 2.10992 2.09451 2.07715 2.10956 2.09647 2.00631 2.12406 2.15280 2.08489 2.08593 2.11236 -2.77161 -0.83125 1.38258 3.07564 0.00786 -1.43498 0.73323 2.76861 1.61742 -2.49755 -0.46217 -0.00744 3.13651 -3.06890 0.07504 -0.00605 3.12935 0.00346 -3.14060 0.00180 -3.13348 1.37025 -0.92308 -2.95329 -0.63680 -2.93013 1.32284 -2.83286 1.15699 -0.87322 -1.22595 2.94171 0.83904 0.78020 -1.33532 2.84519 2.93115 0.81562 -1.28705 -1.02936 3.12322 1.03341 -3.11688 1.03569 -1.05412 1.10412 -1.02650 -3.11630 0.24796 -1.85333 2.36608 2.56421 0.46292 -1.60085 -1.67172 2.51018 0.44640 1.21614 -2.88846 -0.87241 -0.97728 1.20131 -3.06584 -3.04561 -0.86702 1.14902 -0.62384 -2.77136 1.43951 1.52531 -0.62221 -2.69453 -2.65491 1.48076 -0.59156 -3.00429 1.15097 -0.91129 1.26704 -0.86089 -2.92314 -0.88260 -3.01052 1.21041 0.23607 2.36986 -1.82539 2.34658 -1.80281 0.28512 -1.86634 0.26745 2.35539 1.10624 -3.11242 -1.00384 -1.06701 0.99752 3.10610 -3.09100 -1.02647 1.08211 -1.12872 3.07217 0.97047 1.10960 -0.97269 -3.07439 3.13751 1.05521 -1.04649 1.31814 -1.80194 -2.83375 0.32935 -0.78907 2.37403 -3.11639 0.03335 0.00448 -3.12897 3.11615 -0.03033 -0.00425 3.13247 -0.00024 -3.13720 3.13315 -0.00381 -0.00022 3.14010 -3.13696 0.00335 3.14115 -0.00441 -0.00503 3.13259 -3.14093 0.00463 0.00193 -3.13569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001559 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.025554e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7618 1.438 0.9638 1.3595 1.4571 1.3515 1.3243 1.322 1.3602 1.5473 1.5507 1.5384 1.5549 1.548 1.0972 1.5435 1.5487 1.0949 1.5517 1.09 1.0922 1.0911 1.0908 1.5366 1.5388 1.0983 1.0891 1.0904 1.5108 1.094 1.0907 1.0937 1.0943 1.0878 1.0946 1.0935 1.0945 1.4003 1.3966 1.0791 1.3913 1.0849 1.3946 1.0851 1.3925 1.0827 1.3897 1.0826 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.6585 121.973 109.2699 128.5978 102.6006 102.6755 108.5674 108.6388 107.831 102.8692 112.3604 116.2964 104.1378 118.7035 104.1215 116.436 107.2714 105.0687 101.5706 114.8837 109.2104 112.0928 111.891 107.217 106.3132 111.3214 110.3512 110.5007 111.752 106.6723 105.3379 111.7537 109.7191 112.9796 109.8778 107.1748 115.9016 109.3083 107.0421 109.9012 107.3144 106.959 112.4643 108.1674 106.9637 112.0138 108.6063 108.4322 111.8579 109.8951 109.554 109.5584 108.1569 107.7134 111.3315 109.5843 111.9335 107.0947 107.9307 108.812 110.7807 110.8691 111.7509 107.5313 107.8374 107.903 119.7701 121.9337 118.2852 110.4977 122.701 126.8011 121.2378 119.0604 119.7002 121.3309 119.657 119.0116 119.1041 120.8894 120.006 119.0128 120.8685 120.1186 114.9542 121.6993 123.3454 119.4559 119.5155 121.0283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 -158.7954 -47.618 79.2249 176.2299 0.4497 -82.2112 42.0228 158.6388 92.6898 -143.0761 -26.4602 -0.4237 179.7066 -175.8428 4.2875 -0.3481 179.2999 0.1951 -179.9418 0.1059 -179.5357 78.5226 -52.88 -169.2006 -36.4749 -167.8775 75.802 -162.3033 66.2941 -50.0264 -70.2483 168.5427 48.0691 44.6976 -76.5114 163.015 167.9395 46.7306 -73.7431 -58.9695 178.9504 59.2167 -178.5735 59.3464 -60.3873 63.2681 -58.812 -178.5457 14.1941 -106.2006 135.5533 146.9089 26.5142 -91.7318 -95.7922 143.813 25.567 69.6912 -165.4817 -49.9721 -55.9873 68.8397 -175.6506 -174.4925 -49.6654 65.8442 -35.7465 -158.7923 82.4727 87.3907 -35.6551 -154.3902 -152.1205 84.8337 -33.9013 -172.1178 65.9602 -52.1981 72.6113 -49.3107 -167.469 -50.5533 -172.4753 69.3664 13.5356 135.7942 -104.5769 134.4594 -103.2821 16.3469 -106.923 15.3355 134.9645 63.408 -178.3054 -57.4927 -61.1139 57.1728 177.9855 -177.077 -58.7903 62.0224 -64.6671 176.0265 55.6078 63.583 -55.7235 -176.1422 179.7701 60.4636 -59.9551 75.5231 -103.2454 -162.3617 18.8698 -45.2122 136.0193 -178.5563 1.9094 0.2569 -179.2774 178.5423 -1.7376 -0.2439 179.4763 -0.014 -179.7483 179.5174 -0.2169 -0.0119 179.9145 -179.7338 0.1925 179.9754 -0.2524 -0.288 179.4842 -179.9629 0.2651 0.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0579879482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.961379 0.000000 8.900325 2.817357 0.000000 7.989735 3.673317 1.336621 0.000000 9.844392 4.156938 2.175159 2.240670 0.000000 8.246858 1.411071 2.475916 3.201362 4.379439 0.000000 8.733677 2.402567 3.823644 4.608885 5.819576 1.543135 0.000000 6.718896 2.418285 3.156292 3.252273 4.872967 1.543808 2.419575 0.000000 7.894306 3.094317 4.899378 5.418666 6.789808 2.453615 1.547428 2.422224 0.000000 6.766280 2.861404 4.532648 4.752223 6.179643 2.377258 2.463204 1.530154 1.535030 0.000000 10.247158 2.876201 4.534539 5.588592 6.353192 2.629809 1.541613 3.842010 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1.090413 4.096481 3.690287 4.175580 5.523717 2.662118 6.017682 6.618680 7.400917 7.904604 4.130897 8.229403 2.959351 3.926593 4.745639 4.938392 5.473162 4.899892 2.215062 1.768114 0.000000 6.533176 4.242771 4.290394 4.225027 6.262288 2.912189 2.851724 2.179102 2.931118 2.728148 4.286918 3.435620 1.094031 5.457835 4.720760 2.141536 5.588157 3.397906 2.645299 4.562004 4.031233 5.499235 4.798653 2.264337 3.053760 4.019924 2.813077 2.745567 3.781418 4.608021 2.970743 4.291306 0.000000 6.491568 4.057242 3.027204 2.616983 4.811257 2.801484 3.527976 2.172261 4.045312 3.491814 4.883491 2.689364 1.090686 5.979412 5.679061 2.121132 4.348471 2.694216 3.309375 4.044039 4.483892 3.892324 4.760628 3.095852 2.529875 5.069646 4.295369 3.732306 4.303014 4.878652 2.178405 3.724601 1.764257 0.000000 8.600604 0.963789 2.682421 3.397883 3.632328 1.970626 3.239702 2.491996 3.649273 3.092673 3.958051 2.719415 3.913924 3.900863 5.424051 4.823408 2.871896 5.033953 5.877832 6.197152 6.908688 3.835988 7.031949 4.035233 2.216319 3.873667 4.688508 4.064865 2.776525 4.089281 3.692800 3.113308 4.543997 4.086210 0.000000 10.952870 3.391014 5.910718 6.939469 7.469620 3.788891 2.919319 4.703689 2.926017 4.043143 2.186315 4.848358 5.824207 1.093744 2.783926 6.970349 6.306444 7.889367 7.404726 9.037851 8.617385 7.746193 9.351196 3.842190 5.369185 2.159975 3.572538 4.905438 3.936657 3.063387 5.462811 4.585875 5.599260 6.346608 4.246438 0.000000 12.200166 3.929741 5.929749 7.150647 7.422994 4.309149 3.539310 5.598855 4.198421 5.343893 2.164689 4.858811 6.612139 1.094346 2.725874 7.945551 6.153259 8.812707 8.544170 10.073228 9.840302 7.892290 10.525325 4.276070 6.245229 3.719693 4.799456 6.294652 5.339854 2.452751 5.466399 4.223583 6.379173 6.882371 4.822040 1.759986 0.000000 10.963786 2.301899 4.647937 5.818815 5.973211 3.082572 2.882134 4.332921 3.498576 4.206411 2.189270 3.817573 5.584337 1.087767 3.480578 6.829966 4.788318 7.517284 7.573557 8.751168 8.803055 6.450395 9.319077 3.867603 4.776034 3.112930 4.409505 5.256167 4.017024 2.505297 4.659172 3.387114 5.619544 5.863052 3.119945 1.764107 1.774415 0.000000 10.769175 4.785036 6.535016 7.404731 8.531902 4.320633 2.801976 5.033072 2.888995 4.439628 2.182028 5.145438 5.500728 2.796893 1.094580 6.683503 7.330762 7.894091 6.847403 9.042404 8.139626 8.505001 9.136638 2.977725 6.030870 2.734890 2.706882 4.986151 4.926665 3.058137 5.242376 4.983057 4.814758 6.016806 5.703672 2.617545 3.115103 3.804196 0.000000 12.081083 5.155083 6.569378 7.630296 8.485806 4.799161 3.480129 5.902228 4.192846 5.660643 2.182320 5.187320 6.386269 2.734589 1.093488 7.748788 7.194110 8.860306 8.126281 10.119320 9.480835 8.650800 10.383171 3.600379 6.833067 4.068628 4.243067 6.379254 6.091281 2.479091 5.307525 4.675459 5.779157 6.642836 6.116568 3.085041 2.485677 3.741073 1.764909 0.000000 10.747907 4.960427 5.916227 6.757811 8.029619 4.137434 2.742864 4.982779 3.516668 4.899058 2.194136 4.459627 5.094181 3.484276 1.094526 6.423810 6.821320 7.609299 6.737935 8.845209 8.104371 7.927563 9.048800 2.352822 6.013757 3.840686 3.307268 5.462301 5.605636 2.489333 4.268708 4.239347 4.333963 5.330919 5.857440 3.808802 3.724776 4.344089 1.769197 1.769051 0.000000 10.575950 3.189776 2.136999 3.237523 2.149686 3.644291 4.836310 4.690147 5.953440 5.765738 4.977771 2.853851 5.555347 5.080450 6.433354 6.662570 1.079059 6.655819 7.942714 7.902080 9.024464 3.152715 8.991795 5.291653 4.454749 6.266287 6.878135 6.732939 5.712147 4.393526 3.743141 2.576214 6.149561 5.113372 3.007025 5.918329 5.546665 4.264282 7.141428 6.816716 6.703311 0.000000 4.877246 5.032546 3.945795 2.867379 4.677145 4.328196 5.445447 3.185134 5.536152 4.325866 6.874317 4.419925 2.702244 7.629146 7.864741 2.148005 4.858464 1.084925 3.383497 2.146788 3.870593 3.474582 3.384366 5.347679 2.607017 6.406808 5.924099 4.293632 4.731235 6.954324 4.324888 5.493288 3.727754 2.536413 4.568319 7.862406 8.627864 7.251806 8.062005 8.847228 7.684515 5.835752 0.000000 4.871458 5.969976 6.356367 6.000926 8.047945 4.910549 4.768270 3.670234 4.059294 3.475834 6.206661 5.719201 2.753866 7.163030 6.409783 2.151242 7.587575 3.388278 1.085120 3.869055 2.142523 7.123744 3.378956 4.378450 4.227790 4.953750 3.593728 2.664130 4.373096 6.768435 5.345927 6.623722 2.420201 3.619630 6.114472 6.980129 8.142032 7.364927 6.132491 7.497155 6.075037 8.228885 4.284370 0.000000 2.863155 7.191599 6.389354 5.249175 6.758160 6.600416 7.572732 5.231844 7.299168 5.919735 9.076614 6.881465 4.675607 9.762092 9.955738 3.415935 7.169826 2.157477 3.866619 1.082675 3.399098 5.548144 2.149242 7.469268 4.629121 8.103830 7.525388 5.492334 6.201409 9.291138 6.753730 7.959323 5.514532 4.763506 6.649691 9.821176 10.811736 9.402378 9.980898 10.993522 9.761557 8.157064 2.484746 4.951655 0.000000 2.863702 7.871882 8.099664 7.437159 9.409341 6.991240 7.095096 5.536509 6.247323 5.325624 8.575309 7.775291 4.701254 9.396055 8.843830 3.415586 9.236923 3.868245 2.160143 3.400229 1.082566 8.332946 2.147760 6.802297 5.698957 7.005687 5.862508 4.334683 5.929025 9.146263 7.443953 8.772580 4.723906 5.414531 7.790072 9.123935 10.421594 9.484371 8.491113 9.931671 8.544473 10.006442 4.953127 2.476419 4.288356 0.000000 7.915205 5.368266 3.135002 2.102650 2.151640 5.167084 6.647830 4.963194 7.320308 6.377040 7.619632 4.486640 5.069860 8.148369 8.918817 5.313720 3.136346 4.482308 6.675108 5.303002 7.267973 1.079437 6.665521 6.724880 4.203098 8.015340 8.019082 6.835802 6.493632 7.280237 4.712052 5.178124 6.061197 4.392499 4.702763 8.713840 8.938689 7.465157 9.435186 9.658574 8.854271 4.165729 3.397467 7.434048 5.099871 8.350475 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3406048 0.1317577 0.1015734 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= 670 668 669 669 670 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2095.5143382939 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0577332460 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2091.3528698246 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0575408771 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2096.9375082518 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579899614 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2096.2321717859 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0578760651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2097.9919386323 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579784996 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2097.4259174315 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579361812 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2097.5414327489 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579279283 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2097.8656811104 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579523619 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2097.9608568060 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579633763 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2097.8778545361 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579580317 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2097.8457684502 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579593587 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.0753537650 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579884009 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.0663247318 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579693638 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.1764033525 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0579798651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.5161747997 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580097148 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.6251244194 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580188759 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.5811828966 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580111043 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.5671770686 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580082314 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.6534859964 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580185130 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.6704788797 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580199132 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.7124444488 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580234388 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= 658 RedAO= T EigKep= 1.43D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.57D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.69831997652 -1399.19947297757 0.498846998952 -1400.34415227130 -1.144679293732 -1400.35179553087 -0.007643259572 -1400.36701223225 -0.015216701378 -1400.36781299574 -0.000800763488 -1400.36790358144 -0.000090585700 -1400.36791246670 -0.000008885255 -1400.36791300908 -0.000000542385 -1400.36791312654 -0.000000117464 -1400.36791313172 -0.000000005171 -1400.36791313287 -0.000000001150 -1400.36791313280 0.000000000067 -1400.36791313285 -0.000000000050 -1400.36791313271 0.000000000134 -1400.36791313 15 1.395759023339e+03 -7.495484406291e+03 2.591183033448e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.69375284e-01 -8.63735396e-01 -4.88997514e-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 17 8 7 7 7 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 1 0.013798969 0.003741903 -0.003338033 -0.006815686 -0.002415902 -0.011599719 -0.004232439 -0.010991618 0.004244655 0.018619761 0.002247114 0.007106607 -0.007956323 0.010540081 -0.008581028 0.004225171 0.000996025 0.009997963 -0.000604365 -0.001798578 0.003974838 0.001239227 0.003596488 -0.003128979 0.002563620 -0.005989769 -0.000081990 0.004716362 -0.001619071 -0.004565559 -0.002558730 0.001076522 0.000907797 -0.002816852 -0.004133501 0.006547700 -0.000389918 0.001775461 0.005706588 -0.001590980 -0.001314117 -0.004287925 -0.000745990 -0.002844929 0.003637771 -0.001492422 -0.000176098 0.001432314 -0.014813981 -0.008597343 -0.002078353 -0.004083955 0.003809863 -0.001127557 -0.000818336 -0.004786201 0.002322620 -0.000066508 0.005000558 -0.002210229 0.003257061 -0.004229239 0.001490768 0.006917258 0.015440478 -0.003957790 -0.005931005 -0.001566476 0.001309525 -0.000007763 0.000518112 -0.000658679 -0.001638210 -0.000289141 0.000337971 -0.000453027 -0.000204526 -0.000238005 0.000672339 -0.000051160 0.000978697 0.000738212 0.000271479 0.000536641 -0.001394676 0.000334925 -0.000667821 -0.000033085 0.000980568 -0.000280019 0.000892637 0.000113971 -0.000234414 -0.000108593 -0.000327031 -0.001414202 -0.000214533 -0.000874792 -0.000419092 -0.000734440 0.000456021 -0.000544377 -0.000241132 0.001787445 -0.001179511 0.001401175 -0.001180288 0.000077736 -0.001977444 -0.000830186 0.000320937 0.000703873 0.002352492 -0.000752060 0.001706839 -0.000874734 -0.000743077 -0.001743425 -0.001051919 -0.000299880 0.000250280 0.001087608 0.001826670 0.000232437 -0.000600779 0.000033776 -0.000636445 0.000523751 -0.000313860 -0.000224110 -0.000980582 0.000402821 0.000753077 0.000905773 -0.000433082 0.001189097 -0.000347179 0.000012991 0.000446976 0.000518518 -0.000072146 0.018619761 0.004155880 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37131270140 -1400.37132357345 -0.000010872044 -1400.37132339724 0.000000176206 -1400.37132380318 -0.000000405943 -1400.37132381314 -0.000000009959 -1400.37132381677 -0.000000003633 -1400.37132381700 -0.000000000228 -1400.37132381697 0.000000000034 -1400.37132381703 -0.000000000065 -1400.37132381686 0.000000000175 -1400.37132382 10 1.395140048552e+03 -7.475988369820e+03 2.581822576442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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) PT234717.100S Mon Aug 30 12:37:29 2021 1.08968837e+00 -8.10626739e-01 -5.06996942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3713238 2.965E-9 5.627E-6 -4.7109913,1.0040872,3.7069041,0.5728055,-3.6232256,-1.3211658 C01 [X(C18H24Cl1N3O1)] -0.7453717 -1.075803 0.623419 0.000013360 0.000004524 -0.000003576 0.000009950 -0.000002429 0.000005047 -0.000008462 0.000012066 0.000008526 -0.000005253 0.000005545 -0.000003859 0.000005374 -0.000002930 0.000012357 -0.000009522 0.000008522 -0.000015558 0.000018007 -0.000005087 0.000004066 0.000002992 -0.000001615 0.000011478 -0.000012310 0.000007410 0.000001322 -0.000002928 -0.000000577 -0.000005705 -0.000009610 0.000000086 -0.000000070 -0.000002476 -0.000012524 0.000004500 -0.000003160 -0.000002333 -0.000002909 0.000002344 -0.000003769 -0.000002068 0.000000740 0.000001739 -0.000003174 -0.000001898 0.000006669 -0.000002229 0.000013362 -0.000001420 -0.000005628 -0.000005381 -0.000014212 0.000004816 0.000003058 0.000000062 -0.000001977 0.000014700 0.000007588 -0.000003777 0.000008681 -0.000001975 -0.000000241 -0.000002508 -0.000006050 -0.000005099 -0.000029406 -0.000005637 0.000005454 -0.000001327 -0.000002218 0.000001794 -0.000000662 0.000001513 -0.000001521 0.000000811 -0.000002499 -0.000000246 0.000001740 -0.000001556 -0.000001565 -0.000000346 -0.000000985 0.000001089 0.000000226 0.000003647 0.000000363 0.000001545 0.000000985 -0.000000738 0.000002971 0.000000917 -0.000002339 0.000001816 0.000000821 -0.000000723 -0.000000822 -0.000000416 -0.000000535 -0.000001977 0.000000818 -0.000001775 -0.000003242 0.000001104 -0.000000571 0.000000923 0.000003363 -0.000001670 0.000001161 0.000000377 0.000001195 -0.000000719 -0.000000569 0.000001179 0.000000513 -0.000000561 -0.000000791 0.000001246 -0.000000034 -0.000000493 0.000000405 -0.000001695 -0.000001387 -0.000002056 0.000000399 0.000004276 0.000000583 0.000003277 0.000000408 -0.000001470 -0.000000828 -0.000000586 -0.000000906 -0.000001633 0.000001264 -0.000001150 0.000001082 -0.000000937 0.000001086 0.000001039 0.000002611 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization ipconazole_RRR CONF115 gas EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RRR CONF115 gas 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 35 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF115/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7618 1.438 0.9638 1.3595 1.4571 1.3515 1.3243 1.322 1.3602 1.5473 1.5507 1.5384 1.5549 1.548 1.0972 1.5435 1.5487 1.0949 1.5517 1.09 1.0922 1.0911 1.0908 1.5366 1.5388 1.0983 1.0891 1.0904 1.5108 1.094 1.0907 1.0937 1.0943 1.0878 1.0946 1.0935 1.0945 1.4003 1.3966 1.0791 1.3913 1.0849 1.3946 1.0851 1.3925 1.0827 1.3897 1.0826 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.6585 121.973 109.2699 128.5978 102.6006 102.6755 108.5674 108.6388 107.831 102.8692 112.3604 116.2964 104.1378 118.7035 104.1215 116.436 107.2714 105.0687 101.5706 114.8837 109.2104 112.0928 111.891 107.217 106.3132 111.3214 110.3512 110.5007 111.752 106.6723 105.3379 111.7537 109.7191 112.9796 109.8778 107.1748 115.9016 109.3083 107.0421 109.9012 107.3144 106.959 112.4643 108.1674 106.9637 112.0138 108.6063 108.4322 111.8579 109.8951 109.554 109.5584 108.1569 107.7134 111.3315 109.5843 111.9335 107.0947 107.9307 108.812 110.7807 110.8691 111.7509 107.5313 107.8374 107.903 119.7701 121.9337 118.2852 110.4977 122.701 126.8011 121.2378 119.0604 119.7002 121.3309 119.657 119.0116 119.1041 120.8894 120.006 119.0128 120.8685 120.1186 114.9542 121.6993 123.3454 119.4559 119.5155 121.0283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 -158.7954 -47.618 79.2249 176.2299 0.4497 -82.2112 42.0228 158.6388 92.6898 -143.0761 -26.4602 -0.4237 179.7066 -175.8428 4.2875 -0.3481 179.2999 0.1951 -179.9418 0.1059 -179.5357 78.5226 -52.88 -169.2006 -36.4749 -167.8775 75.802 -162.3033 66.2941 -50.0264 -70.2483 168.5427 48.0691 44.6976 -76.5114 163.015 167.9395 46.7306 -73.7431 -58.9695 178.9504 59.2167 -178.5735 59.3464 -60.3873 63.2681 -58.812 -178.5457 14.1941 -106.2006 135.5533 146.9089 26.5142 -91.7318 -95.7922 143.813 25.567 69.6912 -165.4817 -49.9721 -55.9873 68.8397 -175.6506 -174.4925 -49.6654 65.8442 -35.7465 -158.7923 82.4727 87.3907 -35.6551 -154.3902 -152.1205 84.8337 -33.9013 -172.1178 65.9602 -52.1981 72.6113 -49.3107 -167.469 -50.5533 -172.4753 69.3664 13.5356 135.7942 -104.5769 134.4594 -103.2821 16.3469 -106.923 15.3355 134.9645 63.408 -178.3054 -57.4927 -61.1139 57.1728 177.9855 -177.077 -58.7903 62.0224 -64.6671 176.0265 55.6078 63.583 -55.7235 -176.1422 179.7701 60.4636 -59.9551 75.5231 -103.2454 -162.3617 18.8698 -45.2122 136.0193 -178.5563 1.9094 0.2569 -179.2774 178.5423 -1.7376 -0.2439 179.4763 -0.014 -179.7483 179.5174 -0.2169 -0.0119 179.9145 -179.7338 0.1925 179.9754 -0.2524 -0.288 179.4842 -179.9629 0.2651 0.1102 -179.6618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00112 0.00177 0.00316 0.00329 0.00370 0.00410 0.00447 0.00641 0.00794 0.01144 0.01611 0.01730 0.01753 0.01936 0.01966 0.02070 0.02280 0.02322 0.02559 0.02615 0.02839 0.02895 0.03651 0.03688 0.03737 0.03869 0.03889 0.04208 0.04226 0.04292 0.04352 0.04420 0.04499 0.04549 0.04586 0.04644 0.04755 0.04861 0.04931 0.05097 0.05324 0.05651 0.05732 0.05831 0.06100 0.06370 0.06667 0.07089 0.07254 0.07956 0.08226 0.09164 0.09444 0.10478 0.10856 0.11285 0.11554 0.11631 0.11893 0.11965 0.12308 0.12426 0.12604 0.12736 0.13508 0.14146 0.14317 0.14565 0.15378 0.15843 0.15973 0.17237 0.17902 0.18160 0.18693 0.18900 0.19134 0.19341 0.20235 0.20314 0.20792 0.21240 0.22415 0.23094 0.23417 0.24234 0.25259 0.25674 0.26104 0.26491 0.26891 0.27977 0.28604 0.29099 0.29344 0.29517 0.31596 0.31903 0.32123 0.32462 0.32753 0.32867 0.32961 0.33072 0.33111 0.33171 0.33422 0.33620 0.33766 0.33979 0.34001 0.34125 0.34265 0.34282 0.34863 0.35066 0.35306 0.35611 0.35931 0.36112 0.36214 0.36818 0.37062 0.38822 0.40949 0.41038 0.41957 0.46242 0.46367 0.46728 0.50433 0.50890 0.52227 0.59670 Angle between quadratic step and forces= 74.91 degrees. 1 2 0.00034931 0.00000009 0.00000008 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 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 A86 A87 A88 A89 A90 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.32930 2.71734 1.82130 2.56912 2.75349 2.55401 2.50251 2.49823 2.57044 2.92399 2.93034 2.90712 2.93827 2.92535 2.07338 2.91678 2.92660 2.06899 2.93225 2.05989 2.06405 2.06181 2.06134 2.90368 2.90794 2.07540 2.05817 2.06058 2.85505 2.06742 2.06110 2.06688 2.06801 2.05558 2.06846 2.06639 2.06836 2.64626 2.63925 2.03913 2.62926 2.05021 2.63548 2.05058 2.63149 2.04596 2.62607 2.04575 2.03984 1.89645 2.12883 1.90712 2.24445 1.79072 1.79203 1.89486 1.89610 1.88201 1.79541 1.96106 2.02976 1.81755 2.07177 1.81726 2.03219 1.87224 1.83379 1.77274 2.00510 1.90608 1.95639 1.95287 1.87129 1.85552 1.94293 1.92599 1.92860 1.95044 1.86178 1.83849 1.95047 1.91496 1.97187 1.91773 1.87055 2.02286 1.90779 1.86824 1.91814 1.87299 1.86679 1.96287 1.88788 1.86687 1.95501 1.89554 1.89250 1.95229 1.91803 1.91208 1.91215 1.88769 1.87995 1.94310 1.91261 1.95361 1.86915 1.88375 1.89913 1.93349 1.93503 1.95042 1.87677 1.88212 1.88326 2.09038 2.12814 2.06447 1.92855 2.14154 2.21310 2.11600 2.07800 2.08916 2.11762 2.08841 2.07714 2.07876 2.10992 2.09450 2.07717 2.10955 2.09647 2.00633 2.12405 2.15278 2.08490 2.08594 2.11234 -2.77150 -0.83109 1.38274 3.07579 0.00785 -1.43486 0.73344 2.76877 1.61774 -2.49715 -0.46182 -0.00740 3.13647 -3.06904 0.07483 -0.00608 3.12937 0.00341 -3.14058 0.00185 -3.13349 1.37048 -0.92293 -2.95311 -0.63661 -2.93002 1.32299 -2.83273 1.15705 -0.87313 -1.22606 2.94163 0.83896 0.78012 -1.33538 2.84515 2.93110 0.81560 -1.28706 -1.02921 3.12327 1.03353 -3.11670 1.03579 -1.05396 1.10424 -1.02646 -3.11621 0.24773 -1.85355 2.36585 2.56404 0.46276 -1.60102 -1.67189 2.51001 0.44623 1.21634 -2.88820 -0.87218 -0.97716 1.20148 -3.06568 -3.04547 -0.86682 1.14920 -0.62389 -2.77145 1.43942 1.52525 -0.62230 -2.69462 -2.65500 1.48063 -0.59169 -3.00402 1.15122 -0.91103 1.26731 -0.86063 -2.92289 -0.88232 -3.01026 1.21067 0.23624 2.37006 -1.82521 2.34676 -1.80261 0.28531 -1.86616 0.26766 2.35557 1.10668 -3.11202 -1.00344 -1.06664 0.99785 3.10643 -3.09058 -1.02608 1.08249 -1.12865 3.07224 0.97054 1.10973 -0.97256 -3.07426 3.13758 1.05529 -1.04641 1.31813 -1.80197 -2.83375 0.32934 -0.78910 2.37398 -3.11640 0.03332 0.00448 -3.12898 3.11615 -0.03033 -0.00426 3.13245 -0.00025 -3.13720 3.13317 -0.00379 -0.00021 3.14010 -3.13695 0.00336 3.14116 -0.00441 -0.00503 3.13259 -3.14094 0.00463 0.00192 -3.13569 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00003 0.00001 0.00002 0.00002 0.00006 0.00007 0.00008 0.00004 0.00005 0.00005 0.00001 0.00002 -0.00000 -0.00005 -0.00004 -0.00008 -0.00001 -0.00006 -0.00010 -0.00003 -0.00008 -0.00003 0.00004 -0.00001 -0.00001 -0.00006 -0.00004 -0.00004 -0.00008 -0.00006 -0.00006 -0.00011 -0.00009 -0.00022 -0.00026 -0.00026 -0.00019 -0.00023 -0.00023 -0.00020 -0.00024 -0.00023 -0.00007 -0.00004 -0.00005 -0.00007 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00029 -0.00030 -0.00030 -0.00029 -0.00030 -0.00030 -0.00030 -0.00031 -0.00031 0.00005 0.00004 0.00007 0.00010 0.00009 0.00012 0.00005 0.00004 0.00007 -0.00068 -0.00064 -0.00064 -0.00061 -0.00057 -0.00058 -0.00065 -0.00061 -0.00062 -0.00013 -0.00014 -0.00014 -0.00016 -0.00017 -0.00017 -0.00012 -0.00013 -0.00013 0.00006 0.00008 0.00008 0.00010 0.00010 0.00012 0.00002 0.00004 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 3.32938 2.71729 1.82130 2.56912 2.75352 2.55400 2.50250 2.49822 2.57042 2.92403 2.93034 2.90712 2.93822 2.92538 2.07338 2.91678 2.92656 2.06900 2.93224 2.05989 2.06406 2.06181 2.06133 2.90367 2.90794 2.07540 2.05817 2.06058 2.85505 2.06742 2.06110 2.06687 2.06801 2.05558 2.06846 2.06639 2.06835 2.64624 2.63927 2.03913 2.62928 2.05022 2.63548 2.05058 2.63146 2.04595 2.62606 2.04575 2.03984 1.89648 2.12883 1.90711 2.24443 1.79072 1.79203 1.89484 1.89611 1.88208 1.79538 1.96104 2.02973 1.81754 2.07176 1.81730 2.03217 1.87227 1.83377 1.77272 2.00509 1.90608 1.95644 1.95284 1.87129 1.85552 1.94295 1.92600 1.92862 1.95041 1.86175 1.83848 1.95048 1.91493 1.97184 1.91776 1.87057 2.02287 1.90774 1.86824 1.91813 1.87301 1.86681 1.96286 1.88785 1.86688 1.95498 1.89557 1.89254 1.95229 1.91804 1.91203 1.91215 1.88770 1.87997 1.94311 1.91259 1.95361 1.86919 1.88371 1.89913 1.93349 1.93504 1.95043 1.87677 1.88211 1.88325 2.09040 2.12813 2.06447 1.92855 2.14153 2.21310 2.11601 2.07802 2.08913 2.11763 2.08839 2.07716 2.07873 2.10993 2.09452 2.07714 2.10957 2.09647 2.00632 2.12404 2.15280 2.08488 2.08591 2.11239 -2.77175 -0.83137 1.38248 3.07543 0.00789 -1.43483 0.73339 2.76876 1.61728 -2.49769 -0.46232 -0.00747 3.13654 -3.06867 0.07535 -0.00608 3.12932 0.00347 -3.14066 0.00181 -3.13348 1.37043 -0.92294 -2.95311 -0.63664 -2.93001 1.32301 -2.83270 1.15711 -0.87305 -1.22598 2.94166 0.83901 0.78017 -1.33537 2.84516 2.93109 0.81555 -1.28710 -1.02930 3.12326 1.03347 -3.11680 1.03576 -1.05403 1.10420 -1.02642 -3.11622 0.24772 -1.85361 2.36581 2.56401 0.46268 -1.60109 -1.67195 2.50990 0.44614 1.21612 -2.88847 -0.87244 -0.97735 1.20125 -3.06591 -3.04567 -0.86706 1.14896 -0.62396 -2.77149 1.43937 1.52519 -0.62234 -2.69466 -2.65504 1.48062 -0.59171 -3.00431 1.15092 -0.91133 1.26701 -0.86094 -2.92319 -0.88262 -3.01057 1.21036 0.23629 2.37010 -1.82514 2.34686 -1.80252 0.28543 -1.86611 0.26770 2.35565 1.10600 -3.11265 -1.00408 -1.06725 0.99728 3.10586 -3.09123 -1.02670 1.08188 -1.12878 3.07211 0.97040 1.10957 -0.97272 -3.07443 3.13746 1.05516 -1.04654 1.31818 -1.80189 -2.83367 0.32944 -0.78900 2.37411 -3.11637 0.03336 0.00448 -3.12897 3.11613 -0.03034 -0.00425 3.13246 -0.00025 -3.13720 3.13315 -0.00381 -0.00022 3.14009 -3.13696 0.00335 3.14115 -0.00441 -0.00503 3.13259 -3.14093 0.00464 0.00194 -3.13569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001490 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.351192e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7618 1.438 0.9638 1.3595 1.4571 1.3515 1.3243 1.322 1.3602 1.5473 1.5507 1.5384 1.5549 1.548 1.0972 1.5435 1.5487 1.0949 1.5517 1.09 1.0922 1.0911 1.0908 1.5366 1.5388 1.0983 1.0891 1.0904 1.5108 1.094 1.0907 1.0937 1.0943 1.0878 1.0946 1.0935 1.0945 1.4003 1.3966 1.0791 1.3913 1.0849 1.3946 1.0851 1.3925 1.0827 1.3897 1.0826 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.6585 121.973 109.2699 128.5978 102.6006 102.6755 108.5674 108.6388 107.831 102.8692 112.3604 116.2964 104.1378 118.7035 104.1215 116.436 107.2714 105.0687 101.5706 114.8837 109.2104 112.0928 111.891 107.217 106.3132 111.3214 110.3512 110.5007 111.752 106.6723 105.3379 111.7537 109.7191 112.9796 109.8778 107.1748 115.9016 109.3083 107.0421 109.9012 107.3144 106.959 112.4643 108.1674 106.9637 112.0138 108.6063 108.4322 111.8579 109.8951 109.554 109.5584 108.1569 107.7134 111.3315 109.5843 111.9335 107.0947 107.9307 108.812 110.7807 110.8691 111.7509 107.5313 107.8374 107.903 119.7701 121.9337 118.2852 110.4977 122.701 126.8011 121.2378 119.0604 119.7002 121.3309 119.657 119.0116 119.1041 120.8894 120.006 119.0128 120.8685 120.1186 114.9542 121.6993 123.3454 119.4559 119.5155 121.0283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 -158.7954 -47.618 79.2249 176.2299 0.4497 -82.2112 42.0228 158.6388 92.6898 -143.0761 -26.4602 -0.4237 179.7066 -175.8428 4.2875 -0.3481 179.2999 0.1951 -179.9418 0.1059 -179.5357 78.5226 -52.88 -169.2006 -36.4749 -167.8775 75.802 -162.3033 66.2941 -50.0264 -70.2483 168.5427 48.0691 44.6976 -76.5114 163.015 167.9395 46.7306 -73.7431 -58.9695 178.9504 59.2167 -178.5735 59.3464 -60.3873 63.2681 -58.812 -178.5457 14.1941 -106.2006 135.5533 146.9089 26.5142 -91.7318 -95.7922 143.813 25.567 69.6912 -165.4817 -49.9721 -55.9873 68.8397 -175.6506 -174.4925 -49.6654 65.8442 -35.7465 -158.7923 82.4727 87.3907 -35.6551 -154.3902 -152.1205 84.8337 -33.9013 -172.1178 65.9602 -52.1981 72.6113 -49.3107 -167.469 -50.5533 -172.4753 69.3664 13.5356 135.7942 -104.5769 134.4594 -103.2821 16.3469 -106.923 15.3355 134.9645 63.408 -178.3054 -57.4927 -61.1139 57.1728 177.9855 -177.077 -58.7903 62.0224 -64.6671 176.0265 55.6078 63.583 -55.7235 -176.1422 179.7701 60.4636 -59.9551 75.5231 -103.2454 -162.3617 18.8698 -45.2122 136.0193 -178.5563 1.9094 0.2569 -179.2774 178.5423 -1.7376 -0.2439 179.4763 -0.014 -179.7483 179.5174 -0.2169 -0.0119 179.9145 -179.7338 0.1925 179.9754 -0.2524 -0.288 179.4842 -179.9629 0.2651 0.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 681 A 658 A 658 1037 681 89 89 2098.7124444488 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580234388 0.000000 8.982460 0.000000 8.730381 2.866212 0.000000 7.740929 3.786262 1.359520 0.000000 9.434001 4.220456 2.196729 2.263583 0.000000 8.299551 1.437956 2.490529 3.248211 4.408732 0.000000 8.870372 2.424629 3.862117 4.644730 5.881524 1.547310 0.000000 6.772345 2.428492 3.130793 3.253514 4.819379 1.550669 2.422301 0.000000 8.192233 3.000265 4.917909 5.468418 6.778186 2.446848 1.554866 2.461115 0.000000 6.917624 2.851679 4.526754 4.770582 6.133418 2.397305 2.486098 1.543492 1.551679 0.000000 10.415131 3.003823 4.583638 5.635006 6.488096 2.662960 1.548030 3.884840 2.637645 3.844466 0.000000 8.880488 2.406052 1.457084 2.463590 3.613898 1.538381 2.563573 2.623896 3.833609 3.837738 3.253620 0.000000 6.067077 3.829905 3.612399 3.351648 5.402823 2.612279 3.122098 1.548688 3.245955 2.564934 4.623019 3.088086 0.000000 11.126246 2.983594 5.205968 6.346080 6.776056 3.350509 2.614482 4.555973 3.189453 4.260037 1.536560 4.128627 5.635004 0.000000 10.991256 4.478792 5.907210 6.864655 7.915438 3.950559 2.517868 4.917577 3.185138 4.655935 1.538815 4.488251 5.351176 2.517678 0.000000 4.556723 4.940476 4.694599 4.075030 6.120568 3.935815 4.479070 2.534420 4.216467 3.171462 6.018003 4.471802 1.510829 6.921603 6.682673 0.000000 9.659833 3.225978 1.351522 2.210808 1.322005 3.408608 4.781726 4.170445 5.823789 5.425353 5.238254 2.531161 4.877621 5.544883 6.669213 5.868570 0.000000 4.022302 5.394845 4.724531 3.786677 5.679840 4.594580 5.473428 3.226989 5.314621 4.072555 6.984257 4.928615 2.518832 7.780426 7.823803 1.400342 5.736194 0.000000 4.023212 5.901517 6.014688 5.464725 7.499502 4.905905 5.100728 3.498376 4.500483 3.582817 6.618383 5.621831 2.542712 7.522571 7.034428 1.396633 7.202307 2.401054 0.000000 2.730549 6.624405 6.035544 5.012166 6.746998 5.917615 6.744599 4.479539 6.399723 5.075194 8.275201 6.312975 3.808273 9.018744 9.062276 2.432610 6.958710 1.391343 2.783985 0.000000 2.728985 7.049619 7.102215 6.388331 8.351546 6.167659 6.446457 4.683549 5.738684 4.690821 7.969402 6.875503 3.827391 8.798489 8.387463 2.433357 8.221882 2.785702 1.394637 2.421826 0.000000 8.253838 4.429345 2.094636 1.324271 1.360220 4.256650 5.741763 4.292933 6.528334 5.727627 6.620218 3.498888 4.564698 7.132100 7.949673 5.092396 2.094531 4.520513 6.485585 5.554436 7.259228 0.000000 1.761788 7.348951 7.095982 6.185134 8.009942 6.581636 7.148038 5.068858 6.566112 5.321431 8.695590 7.154187 4.305364 9.462112 9.297244 2.794936 8.101495 2.399946 2.399186 1.392527 1.389654 6.848094 0.000000 8.688961 3.317468 4.018356 4.647304 6.176266 2.103899 1.097188 2.701041 2.152774 2.999400 2.117392 2.640534 2.809640 3.495805 2.593289 4.220447 5.118766 5.316106 4.786495 6.596337 6.177050 5.869560 6.947598 0.000000 6.467172 2.581078 2.960648 2.835946 4.208578 2.172683 3.378597 1.094861 3.396851 2.200279 4.729433 2.982195 2.144975 5.205374 5.894842 2.669627 3.812409 2.862378 3.790855 4.047335 4.757824 3.636727 4.846551 3.735876 0.000000 8.935759 3.183729 5.560466 6.234317 7.280050 3.091527 2.199618 3.297068 1.090045 2.186464 2.721242 4.516591 4.282141 2.748121 3.221232 5.181144 6.288206 6.208885 5.408194 7.237900 6.560811 7.189525 7.377719 3.005110 4.077590 0.000000 8.101009 4.050183 5.679693 6.125343 7.641678 3.292772 2.189033 3.117034 1.092249 2.203834 3.152904 4.514914 3.439213 3.906577 3.195972 4.279375 6.699886 5.541241 4.269305 6.543448 5.501330 7.274724 6.512040 2.306605 4.123136 1.750533 0.000000 6.092172 3.920181 5.322830 5.345262 6.886716 3.362691 3.348742 2.195691 2.218110 1.091062 4.740314 4.691177 2.669368 5.228451 5.334419 2.786249 6.295243 3.778286 2.810681 4.569374 3.803954 6.317317 4.565334 3.625133 2.724820 2.844187 2.397613 0.000000 7.262958 2.693932 4.788925 5.092579 6.104496 2.809511 3.100980 2.169885 2.179126 1.090812 4.225644 4.292742 3.462824 4.255667 5.180288 3.925506 5.455373 4.574197 4.366665 5.472607 5.301496 5.852661 5.778588 3.845876 2.395005 2.322632 2.994802 1.755892 0.000000 10.847977 3.196839 4.154526 5.310109 6.024481 2.817683 2.144548 4.235729 3.538490 4.551084 1.098253 2.851812 4.863531 2.138141 2.135420 6.342081 4.728044 7.202102 7.095700 8.552372 8.465479 6.245348 9.099880 2.441143 4.990012 3.751901 4.059269 5.480267 4.949807 0.000000 8.647794 3.369692 2.073386 2.638342 4.224164 2.192920 2.832218 2.904166 4.093101 4.161851 3.618343 1.089138 2.791428 4.775659 4.561541 4.195875 3.301961 4.749188 5.293220 6.132611 6.569602 3.843374 6.910446 2.459618 3.406490 4.934553 4.538422 4.845237 4.831252 3.193668 0.000000 9.960019 2.628101 2.058937 3.299070 3.922361 2.150827 2.789175 3.534780 4.236978 4.534236 2.913915 1.090413 4.096481 3.690287 4.175580 5.523717 2.662118 6.017682 6.618680 7.400917 7.904604 4.130897 8.229403 2.959351 3.926593 4.745639 4.938392 5.473162 4.899892 2.215062 1.768114 0.000000 6.533176 4.242771 4.290394 4.225027 6.262288 2.912189 2.851724 2.179102 2.931118 2.728148 4.286918 3.435620 1.094031 5.457835 4.720760 2.141536 5.588157 3.397906 2.645299 4.562004 4.031233 5.499235 4.798653 2.264337 3.053760 4.019924 2.813077 2.745567 3.781418 4.608021 2.970743 4.291306 0.000000 6.491568 4.057242 3.027204 2.616983 4.811257 2.801484 3.527976 2.172261 4.045312 3.491814 4.883491 2.689364 1.090686 5.979412 5.679061 2.121132 4.348471 2.694216 3.309375 4.044039 4.483892 3.892324 4.760628 3.095852 2.529875 5.069646 4.295369 3.732306 4.303014 4.878652 2.178405 3.724601 1.764257 0.000000 8.600604 0.963789 2.682421 3.397883 3.632328 1.970626 3.239702 2.491996 3.649273 3.092673 3.958051 2.719415 3.913924 3.900863 5.424051 4.823408 2.871896 5.033953 5.877832 6.197152 6.908688 3.835988 7.031949 4.035233 2.216319 3.873667 4.688508 4.064865 2.776525 4.089281 3.692800 3.113308 4.543997 4.086210 0.000000 10.952870 3.391014 5.910718 6.939469 7.469620 3.788891 2.919319 4.703689 2.926017 4.043143 2.186315 4.848358 5.824207 1.093744 2.783926 6.970349 6.306444 7.889367 7.404726 9.037851 8.617385 7.746193 9.351196 3.842190 5.369185 2.159975 3.572538 4.905438 3.936657 3.063387 5.462811 4.585875 5.599260 6.346608 4.246438 0.000000 12.200166 3.929741 5.929749 7.150647 7.422994 4.309149 3.539310 5.598855 4.198421 5.343893 2.164689 4.858811 6.612139 1.094346 2.725874 7.945551 6.153259 8.812707 8.544170 10.073228 9.840302 7.892290 10.525325 4.276070 6.245229 3.719693 4.799456 6.294652 5.339854 2.452751 5.466399 4.223583 6.379173 6.882371 4.822040 1.759986 0.000000 10.963786 2.301899 4.647937 5.818815 5.973211 3.082572 2.882134 4.332921 3.498576 4.206411 2.189270 3.817573 5.584337 1.087767 3.480578 6.829966 4.788318 7.517284 7.573557 8.751168 8.803055 6.450395 9.319077 3.867603 4.776034 3.112930 4.409505 5.256167 4.017024 2.505297 4.659172 3.387114 5.619544 5.863052 3.119945 1.764107 1.774415 0.000000 10.769175 4.785036 6.535016 7.404731 8.531902 4.320633 2.801976 5.033072 2.888995 4.439628 2.182028 5.145438 5.500728 2.796893 1.094580 6.683503 7.330762 7.894091 6.847403 9.042404 8.139626 8.505001 9.136638 2.977725 6.030870 2.734890 2.706882 4.986151 4.926665 3.058137 5.242376 4.983057 4.814758 6.016806 5.703672 2.617545 3.115103 3.804196 0.000000 12.081083 5.155083 6.569378 7.630296 8.485806 4.799161 3.480129 5.902228 4.192846 5.660643 2.182320 5.187320 6.386269 2.734589 1.093488 7.748788 7.194110 8.860306 8.126281 10.119320 9.480835 8.650800 10.383171 3.600379 6.833067 4.068628 4.243067 6.379254 6.091281 2.479091 5.307525 4.675459 5.779157 6.642836 6.116568 3.085041 2.485677 3.741073 1.764909 0.000000 10.747907 4.960427 5.916227 6.757811 8.029619 4.137434 2.742864 4.982779 3.516668 4.899058 2.194136 4.459627 5.094181 3.484276 1.094526 6.423810 6.821320 7.609299 6.737935 8.845209 8.104371 7.927563 9.048800 2.352822 6.013757 3.840686 3.307268 5.462301 5.605636 2.489333 4.268708 4.239347 4.333963 5.330919 5.857440 3.808802 3.724776 4.344089 1.769197 1.769051 0.000000 10.575950 3.189776 2.136999 3.237523 2.149686 3.644291 4.836310 4.690147 5.953440 5.765738 4.977771 2.853851 5.555347 5.080450 6.433354 6.662570 1.079059 6.655819 7.942714 7.902080 9.024464 3.152715 8.991795 5.291653 4.454749 6.266287 6.878135 6.732939 5.712147 4.393526 3.743141 2.576214 6.149561 5.113372 3.007025 5.918329 5.546665 4.264282 7.141428 6.816716 6.703311 0.000000 4.877246 5.032546 3.945795 2.867379 4.677145 4.328196 5.445447 3.185134 5.536152 4.325866 6.874317 4.419925 2.702244 7.629146 7.864741 2.148005 4.858464 1.084925 3.383497 2.146788 3.870593 3.474582 3.384366 5.347679 2.607017 6.406808 5.924099 4.293632 4.731235 6.954324 4.324888 5.493288 3.727754 2.536413 4.568319 7.862406 8.627864 7.251806 8.062005 8.847228 7.684515 5.835752 0.000000 4.871458 5.969976 6.356367 6.000926 8.047945 4.910549 4.768270 3.670234 4.059294 3.475834 6.206661 5.719201 2.753866 7.163030 6.409783 2.151242 7.587575 3.388278 1.085120 3.869055 2.142523 7.123744 3.378956 4.378450 4.227790 4.953750 3.593728 2.664130 4.373096 6.768435 5.345927 6.623722 2.420201 3.619630 6.114472 6.980129 8.142032 7.364927 6.132491 7.497155 6.075037 8.228885 4.284370 0.000000 2.863155 7.191599 6.389354 5.249175 6.758160 6.600416 7.572732 5.231844 7.299168 5.919735 9.076614 6.881465 4.675607 9.762092 9.955738 3.415935 7.169826 2.157477 3.866619 1.082675 3.399098 5.548144 2.149242 7.469268 4.629121 8.103830 7.525388 5.492334 6.201409 9.291138 6.753730 7.959323 5.514532 4.763506 6.649691 9.821176 10.811736 9.402378 9.980898 10.993522 9.761557 8.157064 2.484746 4.951655 0.000000 2.863702 7.871882 8.099664 7.437159 9.409341 6.991240 7.095096 5.536509 6.247323 5.325624 8.575309 7.775291 4.701254 9.396055 8.843830 3.415586 9.236923 3.868245 2.160143 3.400229 1.082566 8.332946 2.147760 6.802297 5.698957 7.005687 5.862508 4.334683 5.929025 9.146263 7.443953 8.772580 4.723906 5.414531 7.790072 9.123935 10.421594 9.484371 8.491113 9.931671 8.544473 10.006442 4.953127 2.476419 4.288356 0.000000 7.915205 5.368266 3.135002 2.102650 2.151640 5.167084 6.647830 4.963194 7.320308 6.377040 7.619632 4.486640 5.069860 8.148369 8.918817 5.313720 3.136346 4.482308 6.675108 5.303002 7.267973 1.079437 6.665521 6.724880 4.203098 8.015340 8.019082 6.835802 6.493632 7.280237 4.712052 5.178124 6.061197 4.392499 4.702763 8.713840 8.938689 7.465157 9.435186 9.658574 8.854271 4.165729 3.397467 7.434048 5.099871 8.350475 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3406048 0.1317577 0.1015734 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= 658 RedAO= T EigKep= 1.43D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.57D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37132381702 -1400.37132382 1 1.395140048313e+03 -7.475988371483e+03 2.581822578344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.68% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.55D+02 5.65D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 6.06D+01 1.86D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 4.88D-01 5.72D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 2.22D-03 4.31D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 5.97D-06 2.21D-04. 120 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 1.15D-08 1.16D-05. 30 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.64D-11 3.37D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.95D-14 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 858 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.235 -7.301 248.406 -6.662 12.021 172.507 405.216 -3.918 375.382 -11.326 27.642 284.726 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT141298.700S Mon Aug 30 14:15:45 2021 1.08968861e+00 -8.10627412e-01 -5.06997191e-01 3.07235459e+02 -7.30088627e+00 2.48406301e+02 -6.66203555e+00 1.20212257e+01 1.72507054e+02 -2.9343 0.0013 0.0016 0.0018 1.6460 3.5038 18.4286 26.4172 35.4140 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 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF115/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RRR CONF115 gas 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 35 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.7124444488 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580234388 0.000000 8.982460 0.000000 8.730381 2.866212 0.000000 7.740929 3.786262 1.359520 0.000000 9.434001 4.220456 2.196729 2.263583 0.000000 8.299551 1.437956 2.490529 3.248211 4.408732 0.000000 8.870372 2.424629 3.862117 4.644730 5.881524 1.547310 0.000000 6.772345 2.428492 3.130793 3.253514 4.819379 1.550669 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7.095982 6.185134 8.009942 6.581636 7.148038 5.068858 6.566112 5.321431 8.695590 7.154187 4.305364 9.462112 9.297244 2.794936 8.101495 2.399946 2.399186 1.392527 1.389654 6.848094 0.000000 8.688961 3.317468 4.018356 4.647304 6.176266 2.103899 1.097188 2.701041 2.152774 2.999400 2.117392 2.640534 2.809640 3.495805 2.593289 4.220447 5.118766 5.316106 4.786495 6.596337 6.177050 5.869560 6.947598 0.000000 6.467172 2.581078 2.960648 2.835946 4.208578 2.172683 3.378597 1.094861 3.396851 2.200279 4.729433 2.982195 2.144975 5.205374 5.894842 2.669627 3.812409 2.862378 3.790855 4.047335 4.757824 3.636727 4.846551 3.735876 0.000000 8.935759 3.183729 5.560466 6.234317 7.280050 3.091527 2.199618 3.297068 1.090045 2.186464 2.721242 4.516591 4.282141 2.748121 3.221232 5.181144 6.288206 6.208885 5.408194 7.237900 6.560811 7.189525 7.377719 3.005110 4.077590 0.000000 8.101009 4.050183 5.679693 6.125343 7.641678 3.292772 2.189033 3.117034 1.092249 2.203834 3.152904 4.514914 3.439213 3.906577 3.195972 4.279375 6.699886 5.541241 4.269305 6.543448 5.501330 7.274724 6.512040 2.306605 4.123136 1.750533 0.000000 6.092172 3.920181 5.322830 5.345262 6.886716 3.362691 3.348742 2.195691 2.218110 1.091062 4.740314 4.691177 2.669368 5.228451 5.334419 2.786249 6.295243 3.778286 2.810681 4.569374 3.803954 6.317317 4.565334 3.625133 2.724820 2.844187 2.397613 0.000000 7.262958 2.693932 4.788925 5.092579 6.104496 2.809511 3.100980 2.169885 2.179126 1.090812 4.225644 4.292742 3.462824 4.255667 5.180288 3.925506 5.455373 4.574197 4.366665 5.472607 5.301496 5.852661 5.778588 3.845876 2.395005 2.322632 2.994802 1.755892 0.000000 10.847977 3.196839 4.154526 5.310109 6.024481 2.817683 2.144548 4.235729 3.538490 4.551084 1.098253 2.851812 4.863531 2.138141 2.135420 6.342081 4.728044 7.202102 7.095700 8.552372 8.465479 6.245348 9.099880 2.441143 4.990012 3.751901 4.059269 5.480267 4.949807 0.000000 8.647794 3.369692 2.073386 2.638342 4.224164 2.192920 2.832218 2.904166 4.093101 4.161851 3.618343 1.089138 2.791428 4.775659 4.561541 4.195875 3.301961 4.749188 5.293220 6.132611 6.569602 3.843374 6.910446 2.459618 3.406490 4.934553 4.538422 4.845237 4.831252 3.193668 0.000000 9.960019 2.628101 2.058937 3.299070 3.922361 2.150827 2.789175 3.534780 4.236978 4.534236 2.913915 1.090413 4.096481 3.690287 4.175580 5.523717 2.662118 6.017682 6.618680 7.400917 7.904604 4.130897 8.229403 2.959351 3.926593 4.745639 4.938392 5.473162 4.899892 2.215062 1.768114 0.000000 6.533176 4.242771 4.290394 4.225027 6.262288 2.912189 2.851724 2.179102 2.931118 2.728148 4.286918 3.435620 1.094031 5.457835 4.720760 2.141536 5.588157 3.397906 2.645299 4.562004 4.031233 5.499235 4.798653 2.264337 3.053760 4.019924 2.813077 2.745567 3.781418 4.608021 2.970743 4.291306 0.000000 6.491568 4.057242 3.027204 2.616983 4.811257 2.801484 3.527976 2.172261 4.045312 3.491814 4.883491 2.689364 1.090686 5.979412 5.679061 2.121132 4.348471 2.694216 3.309375 4.044039 4.483892 3.892324 4.760628 3.095852 2.529875 5.069646 4.295369 3.732306 4.303014 4.878652 2.178405 3.724601 1.764257 0.000000 8.600604 0.963789 2.682421 3.397883 3.632328 1.970626 3.239702 2.491996 3.649273 3.092673 3.958051 2.719415 3.913924 3.900863 5.424051 4.823408 2.871896 5.033953 5.877832 6.197152 6.908688 3.835988 7.031949 4.035233 2.216319 3.873667 4.688508 4.064865 2.776525 4.089281 3.692800 3.113308 4.543997 4.086210 0.000000 10.952870 3.391014 5.910718 6.939469 7.469620 3.788891 2.919319 4.703689 2.926017 4.043143 2.186315 4.848358 5.824207 1.093744 2.783926 6.970349 6.306444 7.889367 7.404726 9.037851 8.617385 7.746193 9.351196 3.842190 5.369185 2.159975 3.572538 4.905438 3.936657 3.063387 5.462811 4.585875 5.599260 6.346608 4.246438 0.000000 12.200166 3.929741 5.929749 7.150647 7.422994 4.309149 3.539310 5.598855 4.198421 5.343893 2.164689 4.858811 6.612139 1.094346 2.725874 7.945551 6.153259 8.812707 8.544170 10.073228 9.840302 7.892290 10.525325 4.276070 6.245229 3.719693 4.799456 6.294652 5.339854 2.452751 5.466399 4.223583 6.379173 6.882371 4.822040 1.759986 0.000000 10.963786 2.301899 4.647937 5.818815 5.973211 3.082572 2.882134 4.332921 3.498576 4.206411 2.189270 3.817573 5.584337 1.087767 3.480578 6.829966 4.788318 7.517284 7.573557 8.751168 8.803055 6.450395 9.319077 3.867603 4.776034 3.112930 4.409505 5.256167 4.017024 2.505297 4.659172 3.387114 5.619544 5.863052 3.119945 1.764107 1.774415 0.000000 10.769175 4.785036 6.535016 7.404731 8.531902 4.320633 2.801976 5.033072 2.888995 4.439628 2.182028 5.145438 5.500728 2.796893 1.094580 6.683503 7.330762 7.894091 6.847403 9.042404 8.139626 8.505001 9.136638 2.977725 6.030870 2.734890 2.706882 4.986151 4.926665 3.058137 5.242376 4.983057 4.814758 6.016806 5.703672 2.617545 3.115103 3.804196 0.000000 12.081083 5.155083 6.569378 7.630296 8.485806 4.799161 3.480129 5.902228 4.192846 5.660643 2.182320 5.187320 6.386269 2.734589 1.093488 7.748788 7.194110 8.860306 8.126281 10.119320 9.480835 8.650800 10.383171 3.600379 6.833067 4.068628 4.243067 6.379254 6.091281 2.479091 5.307525 4.675459 5.779157 6.642836 6.116568 3.085041 2.485677 3.741073 1.764909 0.000000 10.747907 4.960427 5.916227 6.757811 8.029619 4.137434 2.742864 4.982779 3.516668 4.899058 2.194136 4.459627 5.094181 3.484276 1.094526 6.423810 6.821320 7.609299 6.737935 8.845209 8.104371 7.927563 9.048800 2.352822 6.013757 3.840686 3.307268 5.462301 5.605636 2.489333 4.268708 4.239347 4.333963 5.330919 5.857440 3.808802 3.724776 4.344089 1.769197 1.769051 0.000000 10.575950 3.189776 2.136999 3.237523 2.149686 3.644291 4.836310 4.690147 5.953440 5.765738 4.977771 2.853851 5.555347 5.080450 6.433354 6.662570 1.079059 6.655819 7.942714 7.902080 9.024464 3.152715 8.991795 5.291653 4.454749 6.266287 6.878135 6.732939 5.712147 4.393526 3.743141 2.576214 6.149561 5.113372 3.007025 5.918329 5.546665 4.264282 7.141428 6.816716 6.703311 0.000000 4.877246 5.032546 3.945795 2.867379 4.677145 4.328196 5.445447 3.185134 5.536152 4.325866 6.874317 4.419925 2.702244 7.629146 7.864741 2.148005 4.858464 1.084925 3.383497 2.146788 3.870593 3.474582 3.384366 5.347679 2.607017 6.406808 5.924099 4.293632 4.731235 6.954324 4.324888 5.493288 3.727754 2.536413 4.568319 7.862406 8.627864 7.251806 8.062005 8.847228 7.684515 5.835752 0.000000 4.871458 5.969976 6.356367 6.000926 8.047945 4.910549 4.768270 3.670234 4.059294 3.475834 6.206661 5.719201 2.753866 7.163030 6.409783 2.151242 7.587575 3.388278 1.085120 3.869055 2.142523 7.123744 3.378956 4.378450 4.227790 4.953750 3.593728 2.664130 4.373096 6.768435 5.345927 6.623722 2.420201 3.619630 6.114472 6.980129 8.142032 7.364927 6.132491 7.497155 6.075037 8.228885 4.284370 0.000000 2.863155 7.191599 6.389354 5.249175 6.758160 6.600416 7.572732 5.231844 7.299168 5.919735 9.076614 6.881465 4.675607 9.762092 9.955738 3.415935 7.169826 2.157477 3.866619 1.082675 3.399098 5.548144 2.149242 7.469268 4.629121 8.103830 7.525388 5.492334 6.201409 9.291138 6.753730 7.959323 5.514532 4.763506 6.649691 9.821176 10.811736 9.402378 9.980898 10.993522 9.761557 8.157064 2.484746 4.951655 0.000000 2.863702 7.871882 8.099664 7.437159 9.409341 6.991240 7.095096 5.536509 6.247323 5.325624 8.575309 7.775291 4.701254 9.396055 8.843830 3.415586 9.236923 3.868245 2.160143 3.400229 1.082566 8.332946 2.147760 6.802297 5.698957 7.005687 5.862508 4.334683 5.929025 9.146263 7.443953 8.772580 4.723906 5.414531 7.790072 9.123935 10.421594 9.484371 8.491113 9.931671 8.544473 10.006442 4.953127 2.476419 4.288356 0.000000 7.915205 5.368266 3.135002 2.102650 2.151640 5.167084 6.647830 4.963194 7.320308 6.377040 7.619632 4.486640 5.069860 8.148369 8.918817 5.313720 3.136346 4.482308 6.675108 5.303002 7.267973 1.079437 6.665521 6.724880 4.203098 8.015340 8.019082 6.835802 6.493632 7.280237 4.712052 5.178124 6.061197 4.392499 4.702763 8.713840 8.938689 7.465157 9.435186 9.658574 8.854271 4.165729 3.397467 7.434048 5.099871 8.350475 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3406048 0.1317577 0.1015734 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= 658 RedAO= T EigKep= 1.43D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.57D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37132381703 -1400.37132382 1 1.395140048607e+03 -7.475988371228e+03 2.581822577794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. PT918S Mon Aug 30 14:16:25 2021 GINC-DEPAZ14 PAULAPLA 30-Aug-2021 0 Wavefunction ipconazole_RRR CONF115 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3713238 RMSD=4.222e-09 Dipole=-0.7453718,-1.0758022,0.6234186 Quadrupole=-4.7109921,1.0040888,3.7069033,0.572811,-3.6232276,-1.3211653 PG=C01 [X(C18H24Cl1N3O1)] 0 6.0336233384 1.8692997809 -0.3097380621 0 -2.4379664354 -0.9117666538 -1.397131231 0 -2.6775602328 1.4988426213 0.1347730318 0 -1.6672718532 2.3981538458 0.2720717139 0 -3.2702450225 3.2152362908 -1.1014856273 0 -1.8138119327 -0.8248110654 -0.1046194235 0 -1.7840475899 -2.238255402 0.5242343198 0 -0.309800006 -0.5025274648 -0.3012267812 0 -0.5939939802 -2.9444050951 -0.1848032096 0 0.2156562752 -1.8270303922 -0.894484844 0 -3.1055092457 -3.0393863532 0.6154726507 0 -2.6201844024 0.1753617316 0.7415676564 0 0.4452615491 -0.1027725182 0.9904820408 0 -3.6819694652 -3.5374716167 -0.7189263699 0 -2.9168307612 -4.2240216675 1.5793148008 0 1.8467557496 0.3789248009 0.6965674999 0 -3.6176347814 2.006976476 -0.692675787 0 2.0442868879 1.6563734489 0.1579924988 0 2.966627241 -0.4244537108 0.9225228515 0 3.3191332377 2.1194691562 -0.1520782349 0 4.2525039411 0.0218221648 0.6185943013 0 -2.073857824 3.4069745985 -0.4833501194 0 4.4152107921 1.2925192667 0.0800836837 0 -1.4849287622 -2.0619396525 1.5650331242 0 -0.2087206591 0.3290420447 -1.0062059756 0 -0.9441296209 -3.6804934007 -0.9085280092 0 0.0148356088 -3.4854656519 0.5429246929 0 1.293387504 -1.9309708157 -0.7599171835 0 0.0210903931 -1.8525049122 -1.9675018507 0 -3.8541994445 -2.3749248651 1.067261899 0 -2.2143418189 0.279987562 1.74683772 0 -3.646869212 -0.1835067191 0.8198725351 0 0.4869045902 -0.9543422938 1.6760467389 0 -0.0923111493 0.7020744185 1.4933067741 0 -2.170314326 -0.1482001553 -1.9207889185 0 -3.0070144539 -4.2490536886 -1.2030372512 0 -4.625706648 -4.0611783021 -0.5381395325 0 -3.8618214084 -2.7203822811 -1.4140918552 0 -2.1811106265 -4.9320921732 1.1850339042 0 -3.8557407078 -4.767265075 1.7173390996 0 -2.5708274591 -3.8945697547 2.5640641379 0 -4.5149543534 1.4686141127 -0.9560227382 0 1.1841936904 2.2955405593 -0.0116150253 0 2.839975303 -1.41500712 1.347079332 0 3.4657228579 3.1097149155 -0.5645210284 0 5.1154707769 -0.606680911 0.7980989612 0 -1.4909238234 4.3096643216 -0.5859292125 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF115/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 ipconazole_RRR CONF115 gas 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 35 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.7124444488 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580234388 0.000000 8.982460 0.000000 8.730381 2.866212 0.000000 7.740929 3.786262 1.359520 0.000000 9.434001 4.220456 2.196729 2.263583 0.000000 8.299551 1.437956 2.490529 3.248211 4.408732 0.000000 8.870372 2.424629 3.862117 4.644730 5.881524 1.547310 0.000000 6.772345 2.428492 3.130793 3.253514 4.819379 1.550669 2.422301 0.000000 8.192233 3.000265 4.917909 5.468418 6.778186 2.446848 1.554866 2.461115 0.000000 6.917624 2.851679 4.526754 4.770582 6.133418 2.397305 2.486098 1.543492 1.551679 0.000000 10.415131 3.003823 4.583638 5.635006 6.488096 2.662960 1.548030 3.884840 2.637645 3.844466 0.000000 8.880488 2.406052 1.457084 2.463590 3.613898 1.538381 2.563573 2.623896 3.833609 3.837738 3.253620 0.000000 6.067077 3.829905 3.612399 3.351648 5.402823 2.612279 3.122098 1.548688 3.245955 2.564934 4.623019 3.088086 0.000000 11.126246 2.983594 5.205968 6.346080 6.776056 3.350509 2.614482 4.555973 3.189453 4.260037 1.536560 4.128627 5.635004 0.000000 10.991256 4.478792 5.907210 6.864655 7.915438 3.950559 2.517868 4.917577 3.185138 4.655935 1.538815 4.488251 5.351176 2.517678 0.000000 4.556723 4.940476 4.694599 4.075030 6.120568 3.935815 4.479070 2.534420 4.216467 3.171462 6.018003 4.471802 1.510829 6.921603 6.682673 0.000000 9.659833 3.225978 1.351522 2.210808 1.322005 3.408608 4.781726 4.170445 5.823789 5.425353 5.238254 2.531161 4.877621 5.544883 6.669213 5.868570 0.000000 4.022302 5.394845 4.724531 3.786677 5.679840 4.594580 5.473428 3.226989 5.314621 4.072555 6.984257 4.928615 2.518832 7.780426 7.823803 1.400342 5.736194 0.000000 4.023212 5.901517 6.014688 5.464725 7.499502 4.905905 5.100728 3.498376 4.500483 3.582817 6.618383 5.621831 2.542712 7.522571 7.034428 1.396633 7.202307 2.401054 0.000000 2.730549 6.624405 6.035544 5.012166 6.746998 5.917615 6.744599 4.479539 6.399723 5.075194 8.275201 6.312975 3.808273 9.018744 9.062276 2.432610 6.958710 1.391343 2.783985 0.000000 2.728985 7.049619 7.102215 6.388331 8.351546 6.167659 6.446457 4.683549 5.738684 4.690821 7.969402 6.875503 3.827391 8.798489 8.387463 2.433357 8.221882 2.785702 1.394637 2.421826 0.000000 8.253838 4.429345 2.094636 1.324271 1.360220 4.256650 5.741763 4.292933 6.528334 5.727627 6.620218 3.498888 4.564698 7.132100 7.949673 5.092396 2.094531 4.520513 6.485585 5.554436 7.259228 0.000000 1.761788 7.348951 7.095982 6.185134 8.009942 6.581636 7.148038 5.068858 6.566112 5.321431 8.695590 7.154187 4.305364 9.462112 9.297244 2.794936 8.101495 2.399946 2.399186 1.392527 1.389654 6.848094 0.000000 8.688961 3.317468 4.018356 4.647304 6.176266 2.103899 1.097188 2.701041 2.152774 2.999400 2.117392 2.640534 2.809640 3.495805 2.593289 4.220447 5.118766 5.316106 4.786495 6.596337 6.177050 5.869560 6.947598 0.000000 6.467172 2.581078 2.960648 2.835946 4.208578 2.172683 3.378597 1.094861 3.396851 2.200279 4.729433 2.982195 2.144975 5.205374 5.894842 2.669627 3.812409 2.862378 3.790855 4.047335 4.757824 3.636727 4.846551 3.735876 0.000000 8.935759 3.183729 5.560466 6.234317 7.280050 3.091527 2.199618 3.297068 1.090045 2.186464 2.721242 4.516591 4.282141 2.748121 3.221232 5.181144 6.288206 6.208885 5.408194 7.237900 6.560811 7.189525 7.377719 3.005110 4.077590 0.000000 8.101009 4.050183 5.679693 6.125343 7.641678 3.292772 2.189033 3.117034 1.092249 2.203834 3.152904 4.514914 3.439213 3.906577 3.195972 4.279375 6.699886 5.541241 4.269305 6.543448 5.501330 7.274724 6.512040 2.306605 4.123136 1.750533 0.000000 6.092172 3.920181 5.322830 5.345262 6.886716 3.362691 3.348742 2.195691 2.218110 1.091062 4.740314 4.691177 2.669368 5.228451 5.334419 2.786249 6.295243 3.778286 2.810681 4.569374 3.803954 6.317317 4.565334 3.625133 2.724820 2.844187 2.397613 0.000000 7.262958 2.693932 4.788925 5.092579 6.104496 2.809511 3.100980 2.169885 2.179126 1.090812 4.225644 4.292742 3.462824 4.255667 5.180288 3.925506 5.455373 4.574197 4.366665 5.472607 5.301496 5.852661 5.778588 3.845876 2.395005 2.322632 2.994802 1.755892 0.000000 10.847977 3.196839 4.154526 5.310109 6.024481 2.817683 2.144548 4.235729 3.538490 4.551084 1.098253 2.851812 4.863531 2.138141 2.135420 6.342081 4.728044 7.202102 7.095700 8.552372 8.465479 6.245348 9.099880 2.441143 4.990012 3.751901 4.059269 5.480267 4.949807 0.000000 8.647794 3.369692 2.073386 2.638342 4.224164 2.192920 2.832218 2.904166 4.093101 4.161851 3.618343 1.089138 2.791428 4.775659 4.561541 4.195875 3.301961 4.749188 5.293220 6.132611 6.569602 3.843374 6.910446 2.459618 3.406490 4.934553 4.538422 4.845237 4.831252 3.193668 0.000000 9.960019 2.628101 2.058937 3.299070 3.922361 2.150827 2.789175 3.534780 4.236978 4.534236 2.913915 1.090413 4.096481 3.690287 4.175580 5.523717 2.662118 6.017682 6.618680 7.400917 7.904604 4.130897 8.229403 2.959351 3.926593 4.745639 4.938392 5.473162 4.899892 2.215062 1.768114 0.000000 6.533176 4.242771 4.290394 4.225027 6.262288 2.912189 2.851724 2.179102 2.931118 2.728148 4.286918 3.435620 1.094031 5.457835 4.720760 2.141536 5.588157 3.397906 2.645299 4.562004 4.031233 5.499235 4.798653 2.264337 3.053760 4.019924 2.813077 2.745567 3.781418 4.608021 2.970743 4.291306 0.000000 6.491568 4.057242 3.027204 2.616983 4.811257 2.801484 3.527976 2.172261 4.045312 3.491814 4.883491 2.689364 1.090686 5.979412 5.679061 2.121132 4.348471 2.694216 3.309375 4.044039 4.483892 3.892324 4.760628 3.095852 2.529875 5.069646 4.295369 3.732306 4.303014 4.878652 2.178405 3.724601 1.764257 0.000000 8.600604 0.963789 2.682421 3.397883 3.632328 1.970626 3.239702 2.491996 3.649273 3.092673 3.958051 2.719415 3.913924 3.900863 5.424051 4.823408 2.871896 5.033953 5.877832 6.197152 6.908688 3.835988 7.031949 4.035233 2.216319 3.873667 4.688508 4.064865 2.776525 4.089281 3.692800 3.113308 4.543997 4.086210 0.000000 10.952870 3.391014 5.910718 6.939469 7.469620 3.788891 2.919319 4.703689 2.926017 4.043143 2.186315 4.848358 5.824207 1.093744 2.783926 6.970349 6.306444 7.889367 7.404726 9.037851 8.617385 7.746193 9.351196 3.842190 5.369185 2.159975 3.572538 4.905438 3.936657 3.063387 5.462811 4.585875 5.599260 6.346608 4.246438 0.000000 12.200166 3.929741 5.929749 7.150647 7.422994 4.309149 3.539310 5.598855 4.198421 5.343893 2.164689 4.858811 6.612139 1.094346 2.725874 7.945551 6.153259 8.812707 8.544170 10.073228 9.840302 7.892290 10.525325 4.276070 6.245229 3.719693 4.799456 6.294652 5.339854 2.452751 5.466399 4.223583 6.379173 6.882371 4.822040 1.759986 0.000000 10.963786 2.301899 4.647937 5.818815 5.973211 3.082572 2.882134 4.332921 3.498576 4.206411 2.189270 3.817573 5.584337 1.087767 3.480578 6.829966 4.788318 7.517284 7.573557 8.751168 8.803055 6.450395 9.319077 3.867603 4.776034 3.112930 4.409505 5.256167 4.017024 2.505297 4.659172 3.387114 5.619544 5.863052 3.119945 1.764107 1.774415 0.000000 10.769175 4.785036 6.535016 7.404731 8.531902 4.320633 2.801976 5.033072 2.888995 4.439628 2.182028 5.145438 5.500728 2.796893 1.094580 6.683503 7.330762 7.894091 6.847403 9.042404 8.139626 8.505001 9.136638 2.977725 6.030870 2.734890 2.706882 4.986151 4.926665 3.058137 5.242376 4.983057 4.814758 6.016806 5.703672 2.617545 3.115103 3.804196 0.000000 12.081083 5.155083 6.569378 7.630296 8.485806 4.799161 3.480129 5.902228 4.192846 5.660643 2.182320 5.187320 6.386269 2.734589 1.093488 7.748788 7.194110 8.860306 8.126281 10.119320 9.480835 8.650800 10.383171 3.600379 6.833067 4.068628 4.243067 6.379254 6.091281 2.479091 5.307525 4.675459 5.779157 6.642836 6.116568 3.085041 2.485677 3.741073 1.764909 0.000000 10.747907 4.960427 5.916227 6.757811 8.029619 4.137434 2.742864 4.982779 3.516668 4.899058 2.194136 4.459627 5.094181 3.484276 1.094526 6.423810 6.821320 7.609299 6.737935 8.845209 8.104371 7.927563 9.048800 2.352822 6.013757 3.840686 3.307268 5.462301 5.605636 2.489333 4.268708 4.239347 4.333963 5.330919 5.857440 3.808802 3.724776 4.344089 1.769197 1.769051 0.000000 10.575950 3.189776 2.136999 3.237523 2.149686 3.644291 4.836310 4.690147 5.953440 5.765738 4.977771 2.853851 5.555347 5.080450 6.433354 6.662570 1.079059 6.655819 7.942714 7.902080 9.024464 3.152715 8.991795 5.291653 4.454749 6.266287 6.878135 6.732939 5.712147 4.393526 3.743141 2.576214 6.149561 5.113372 3.007025 5.918329 5.546665 4.264282 7.141428 6.816716 6.703311 0.000000 4.877246 5.032546 3.945795 2.867379 4.677145 4.328196 5.445447 3.185134 5.536152 4.325866 6.874317 4.419925 2.702244 7.629146 7.864741 2.148005 4.858464 1.084925 3.383497 2.146788 3.870593 3.474582 3.384366 5.347679 2.607017 6.406808 5.924099 4.293632 4.731235 6.954324 4.324888 5.493288 3.727754 2.536413 4.568319 7.862406 8.627864 7.251806 8.062005 8.847228 7.684515 5.835752 0.000000 4.871458 5.969976 6.356367 6.000926 8.047945 4.910549 4.768270 3.670234 4.059294 3.475834 6.206661 5.719201 2.753866 7.163030 6.409783 2.151242 7.587575 3.388278 1.085120 3.869055 2.142523 7.123744 3.378956 4.378450 4.227790 4.953750 3.593728 2.664130 4.373096 6.768435 5.345927 6.623722 2.420201 3.619630 6.114472 6.980129 8.142032 7.364927 6.132491 7.497155 6.075037 8.228885 4.284370 0.000000 2.863155 7.191599 6.389354 5.249175 6.758160 6.600416 7.572732 5.231844 7.299168 5.919735 9.076614 6.881465 4.675607 9.762092 9.955738 3.415935 7.169826 2.157477 3.866619 1.082675 3.399098 5.548144 2.149242 7.469268 4.629121 8.103830 7.525388 5.492334 6.201409 9.291138 6.753730 7.959323 5.514532 4.763506 6.649691 9.821176 10.811736 9.402378 9.980898 10.993522 9.761557 8.157064 2.484746 4.951655 0.000000 2.863702 7.871882 8.099664 7.437159 9.409341 6.991240 7.095096 5.536509 6.247323 5.325624 8.575309 7.775291 4.701254 9.396055 8.843830 3.415586 9.236923 3.868245 2.160143 3.400229 1.082566 8.332946 2.147760 6.802297 5.698957 7.005687 5.862508 4.334683 5.929025 9.146263 7.443953 8.772580 4.723906 5.414531 7.790072 9.123935 10.421594 9.484371 8.491113 9.931671 8.544473 10.006442 4.953127 2.476419 4.288356 0.000000 7.915205 5.368266 3.135002 2.102650 2.151640 5.167084 6.647830 4.963194 7.320308 6.377040 7.619632 4.486640 5.069860 8.148369 8.918817 5.313720 3.136346 4.482308 6.675108 5.303002 7.267973 1.079437 6.665521 6.724880 4.203098 8.015340 8.019082 6.835802 6.493632 7.280237 4.712052 5.178124 6.061197 4.392499 4.702763 8.713840 8.938689 7.465157 9.435186 9.658574 8.854271 4.165729 3.397467 7.434048 5.099871 8.350475 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3406048 0.1317577 0.1015734 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= 658 RedAO= T EigKep= 1.43D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.57D-07 NBFU= 655 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37132381703 -1400.37132382 1 1.395140048607e+03 -7.475988371228e+03 2.581822577794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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 5.0543 245.30 0.0058 0.000 88 90 -0.18439 88 91 -0.24630 88 92 -0.18362 89 90 0.51428 89 91 -0.32075 -1400.18558212 2 Singlet-A 5.5187 224.66 0.1148 0.000 88 90 0.17017 89 90 0.36696 89 91 0.55161 89 92 -0.13666 3 Singlet-A 5.6614 219.00 0.0642 0.000 88 90 0.16368 88 91 -0.11235 89 92 0.66751 4 Singlet-A 5.7636 215.11 0.0003 0.000 89 93 0.53990 89 94 0.22739 89 95 0.28064 89 96 0.20019 89 97 -0.11201 5 Singlet-A 6.0287 205.66 0.0055 0.000 89 93 0.41753 89 94 -0.36093 89 95 -0.16054 89 96 -0.21732 89 97 0.24297 89 98 -0.19284 6 Singlet-A 6.0498 204.94 0.0032 0.000 85 90 -0.24387 85 91 -0.30710 85 92 0.54409 85 93 -0.12998 85 95 0.10446 7 Singlet-A 6.1112 202.88 0.0006 0.000 89 93 0.10306 89 94 0.47730 89 95 -0.44494 89 96 -0.11868 89 99 0.13470 8 Singlet-A 6.2193 199.35 0.0107 0.000 88 90 0.18770 88 91 0.19571 88 92 -0.22882 89 94 -0.22094 89 95 -0.26927 89 96 0.12438 89 97 -0.16664 89 98 0.42940 9 Singlet-A 6.2246 199.18 0.0228 0.000 88 90 -0.24571 88 91 -0.35886 88 92 0.39241 89 95 -0.20452 89 97 -0.10305 89 98 0.26458 10 Singlet-A 6.3510 195.22 0.0528 0.000 86 91 0.10790 86 92 -0.14079 87 90 0.58128 87 91 0.27294 87 92 -0.15609 PT52473.800S Mon Aug 30 14:52:56 2021 GINC-DEPAZ14 PAULAPLA 30-Aug-2021 0 Electronic spectrum ipconazole_RRR CONF115 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3713238 RMSD=4.287e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 6.0336233384 1.8692997809 -0.3097380621 0 -2.4379664354 -0.9117666538 -1.397131231 0 -2.6775602328 1.4988426213 0.1347730318 0 -1.6672718532 2.3981538458 0.2720717139 0 -3.2702450225 3.2152362908 -1.1014856273 0 -1.8138119327 -0.8248110654 -0.1046194235 0 -1.7840475899 -2.238255402 0.5242343198 0 -0.309800006 -0.5025274648 -0.3012267812 0 -0.5939939802 -2.9444050951 -0.1848032096 0 0.2156562752 -1.8270303922 -0.894484844 0 -3.1055092457 -3.0393863532 0.6154726507 0 -2.6201844024 0.1753617316 0.7415676564 0 0.4452615491 -0.1027725182 0.9904820408 0 -3.6819694652 -3.5374716167 -0.7189263699 0 -2.9168307612 -4.2240216675 1.5793148008 0 1.8467557496 0.3789248009 0.6965674999 0 -3.6176347814 2.006976476 -0.692675787 0 2.0442868879 1.6563734489 0.1579924988 0 2.966627241 -0.4244537108 0.9225228515 0 3.3191332377 2.1194691562 -0.1520782349 0 4.2525039411 0.0218221648 0.6185943013 0 -2.073857824 3.4069745985 -0.4833501194 0 4.4152107921 1.2925192667 0.0800836837 0 -1.4849287622 -2.0619396525 1.5650331242 0 -0.2087206591 0.3290420447 -1.0062059756 0 -0.9441296209 -3.6804934007 -0.9085280092 0 0.0148356088 -3.4854656519 0.5429246929 0 1.293387504 -1.9309708157 -0.7599171835 0 0.0210903931 -1.8525049122 -1.9675018507 0 -3.8541994445 -2.3749248651 1.067261899 0 -2.2143418189 0.279987562 1.74683772 0 -3.646869212 -0.1835067191 0.8198725351 0 0.4869045902 -0.9543422938 1.6760467389 0 -0.0923111493 0.7020744185 1.4933067741 0 -2.170314326 -0.1482001553 -1.9207889185 0 -3.0070144539 -4.2490536886 -1.2030372512 0 -4.625706648 -4.0611783021 -0.5381395325 0 -3.8618214084 -2.7203822811 -1.4140918552 0 -2.1811106265 -4.9320921732 1.1850339042 0 -3.8557407078 -4.767265075 1.7173390996 0 -2.5708274591 -3.8945697547 2.5640641379 0 -4.5149543534 1.4686141127 -0.9560227382 0 1.1841936904 2.2955405593 -0.0116150253 0 2.839975303 -1.41500712 1.347079332 0 3.4657228579 3.1097149155 -0.5645210284 0 5.1154707769 -0.606680911 0.7980989612 0 -1.4909238234 4.3096643216 -0.5859292125 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF115/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RRR CONF115 gas 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 35 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1121 A 1121 1615 1259 89 89 2098.7124444488 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0580234388 0.000000 8.982460 0.000000 8.730381 2.866212 0.000000 7.740929 3.786262 1.359520 0.000000 9.434001 4.220456 2.196729 2.263583 0.000000 8.299551 1.437956 2.490529 3.248211 4.408732 0.000000 8.870372 2.424629 3.862117 4.644730 5.881524 1.547310 0.000000 6.772345 2.428492 3.130793 3.253514 4.819379 1.550669 2.422301 0.000000 8.192233 3.000265 4.917909 5.468418 6.778186 2.446848 1.554866 2.461115 0.000000 6.917624 2.851679 4.526754 4.770582 6.133418 2.397305 2.486098 1.543492 1.551679 0.000000 10.415131 3.003823 4.583638 5.635006 6.488096 2.662960 1.548030 3.884840 2.637645 3.844466 0.000000 8.880488 2.406052 1.457084 2.463590 3.613898 1.538381 2.563573 2.623896 3.833609 3.837738 3.253620 0.000000 6.067077 3.829905 3.612399 3.351648 5.402823 2.612279 3.122098 1.548688 3.245955 2.564934 4.623019 3.088086 0.000000 11.126246 2.983594 5.205968 6.346080 6.776056 3.350509 2.614482 4.555973 3.189453 4.260037 1.536560 4.128627 5.635004 0.000000 10.991256 4.478792 5.907210 6.864655 7.915438 3.950559 2.517868 4.917577 3.185138 4.655935 1.538815 4.488251 5.351176 2.517678 0.000000 4.556723 4.940476 4.694599 4.075030 6.120568 3.935815 4.479070 2.534420 4.216467 3.171462 6.018003 4.471802 1.510829 6.921603 6.682673 0.000000 9.659833 3.225978 1.351522 2.210808 1.322005 3.408608 4.781726 4.170445 5.823789 5.425353 5.238254 2.531161 4.877621 5.544883 6.669213 5.868570 0.000000 4.022302 5.394845 4.724531 3.786677 5.679840 4.594580 5.473428 3.226989 5.314621 4.072555 6.984257 4.928615 2.518832 7.780426 7.823803 1.400342 5.736194 0.000000 4.023212 5.901517 6.014688 5.464725 7.499502 4.905905 5.100728 3.498376 4.500483 3.582817 6.618383 5.621831 2.542712 7.522571 7.034428 1.396633 7.202307 2.401054 0.000000 2.730549 6.624405 6.035544 5.012166 6.746998 5.917615 6.744599 4.479539 6.399723 5.075194 8.275201 6.312975 3.808273 9.018744 9.062276 2.432610 6.958710 1.391343 2.783985 0.000000 2.728985 7.049619 7.102215 6.388331 8.351546 6.167659 6.446457 4.683549 5.738684 4.690821 7.969402 6.875503 3.827391 8.798489 8.387463 2.433357 8.221882 2.785702 1.394637 2.421826 0.000000 8.253838 4.429345 2.094636 1.324271 1.360220 4.256650 5.741763 4.292933 6.528334 5.727627 6.620218 3.498888 4.564698 7.132100 7.949673 5.092396 2.094531 4.520513 6.485585 5.554436 7.259228 0.000000 1.761788 7.348951 7.095982 6.185134 8.009942 6.581636 7.148038 5.068858 6.566112 5.321431 8.695590 7.154187 4.305364 9.462112 9.297244 2.794936 8.101495 2.399946 2.399186 1.392527 1.389654 6.848094 0.000000 8.688961 3.317468 4.018356 4.647304 6.176266 2.103899 1.097188 2.701041 2.152774 2.999400 2.117392 2.640534 2.809640 3.495805 2.593289 4.220447 5.118766 5.316106 4.786495 6.596337 6.177050 5.869560 6.947598 0.000000 6.467172 2.581078 2.960648 2.835946 4.208578 2.172683 3.378597 1.094861 3.396851 2.200279 4.729433 2.982195 2.144975 5.205374 5.894842 2.669627 3.812409 2.862378 3.790855 4.047335 4.757824 3.636727 4.846551 3.735876 0.000000 8.935759 3.183729 5.560466 6.234317 7.280050 3.091527 2.199618 3.297068 1.090045 2.186464 2.721242 4.516591 4.282141 2.748121 3.221232 5.181144 6.288206 6.208885 5.408194 7.237900 6.560811 7.189525 7.377719 3.005110 4.077590 0.000000 8.101009 4.050183 5.679693 6.125343 7.641678 3.292772 2.189033 3.117034 1.092249 2.203834 3.152904 4.514914 3.439213 3.906577 3.195972 4.279375 6.699886 5.541241 4.269305 6.543448 5.501330 7.274724 6.512040 2.306605 4.123136 1.750533 0.000000 6.092172 3.920181 5.322830 5.345262 6.886716 3.362691 3.348742 2.195691 2.218110 1.091062 4.740314 4.691177 2.669368 5.228451 5.334419 2.786249 6.295243 3.778286 2.810681 4.569374 3.803954 6.317317 4.565334 3.625133 2.724820 2.844187 2.397613 0.000000 7.262958 2.693932 4.788925 5.092579 6.104496 2.809511 3.100980 2.169885 2.179126 1.090812 4.225644 4.292742 3.462824 4.255667 5.180288 3.925506 5.455373 4.574197 4.366665 5.472607 5.301496 5.852661 5.778588 3.845876 2.395005 2.322632 2.994802 1.755892 0.000000 10.847977 3.196839 4.154526 5.310109 6.024481 2.817683 2.144548 4.235729 3.538490 4.551084 1.098253 2.851812 4.863531 2.138141 2.135420 6.342081 4.728044 7.202102 7.095700 8.552372 8.465479 6.245348 9.099880 2.441143 4.990012 3.751901 4.059269 5.480267 4.949807 0.000000 8.647794 3.369692 2.073386 2.638342 4.224164 2.192920 2.832218 2.904166 4.093101 4.161851 3.618343 1.089138 2.791428 4.775659 4.561541 4.195875 3.301961 4.749188 5.293220 6.132611 6.569602 3.843374 6.910446 2.459618 3.406490 4.934553 4.538422 4.845237 4.831252 3.193668 0.000000 9.960019 2.628101 2.058937 3.299070 3.922361 2.150827 2.789175 3.534780 4.236978 4.534236 2.913915 1.090413 4.096481 3.690287 4.175580 5.523717 2.662118 6.017682 6.618680 7.400917 7.904604 4.130897 8.229403 2.959351 3.926593 4.745639 4.938392 5.473162 4.899892 2.215062 1.768114 0.000000 6.533176 4.242771 4.290394 4.225027 6.262288 2.912189 2.851724 2.179102 2.931118 2.728148 4.286918 3.435620 1.094031 5.457835 4.720760 2.141536 5.588157 3.397906 2.645299 4.562004 4.031233 5.499235 4.798653 2.264337 3.053760 4.019924 2.813077 2.745567 3.781418 4.608021 2.970743 4.291306 0.000000 6.491568 4.057242 3.027204 2.616983 4.811257 2.801484 3.527976 2.172261 4.045312 3.491814 4.883491 2.689364 1.090686 5.979412 5.679061 2.121132 4.348471 2.694216 3.309375 4.044039 4.483892 3.892324 4.760628 3.095852 2.529875 5.069646 4.295369 3.732306 4.303014 4.878652 2.178405 3.724601 1.764257 0.000000 8.600604 0.963789 2.682421 3.397883 3.632328 1.970626 3.239702 2.491996 3.649273 3.092673 3.958051 2.719415 3.913924 3.900863 5.424051 4.823408 2.871896 5.033953 5.877832 6.197152 6.908688 3.835988 7.031949 4.035233 2.216319 3.873667 4.688508 4.064865 2.776525 4.089281 3.692800 3.113308 4.543997 4.086210 0.000000 10.952870 3.391014 5.910718 6.939469 7.469620 3.788891 2.919319 4.703689 2.926017 4.043143 2.186315 4.848358 5.824207 1.093744 2.783926 6.970349 6.306444 7.889367 7.404726 9.037851 8.617385 7.746193 9.351196 3.842190 5.369185 2.159975 3.572538 4.905438 3.936657 3.063387 5.462811 4.585875 5.599260 6.346608 4.246438 0.000000 12.200166 3.929741 5.929749 7.150647 7.422994 4.309149 3.539310 5.598855 4.198421 5.343893 2.164689 4.858811 6.612139 1.094346 2.725874 7.945551 6.153259 8.812707 8.544170 10.073228 9.840302 7.892290 10.525325 4.276070 6.245229 3.719693 4.799456 6.294652 5.339854 2.452751 5.466399 4.223583 6.379173 6.882371 4.822040 1.759986 0.000000 10.963786 2.301899 4.647937 5.818815 5.973211 3.082572 2.882134 4.332921 3.498576 4.206411 2.189270 3.817573 5.584337 1.087767 3.480578 6.829966 4.788318 7.517284 7.573557 8.751168 8.803055 6.450395 9.319077 3.867603 4.776034 3.112930 4.409505 5.256167 4.017024 2.505297 4.659172 3.387114 5.619544 5.863052 3.119945 1.764107 1.774415 0.000000 10.769175 4.785036 6.535016 7.404731 8.531902 4.320633 2.801976 5.033072 2.888995 4.439628 2.182028 5.145438 5.500728 2.796893 1.094580 6.683503 7.330762 7.894091 6.847403 9.042404 8.139626 8.505001 9.136638 2.977725 6.030870 2.734890 2.706882 4.986151 4.926665 3.058137 5.242376 4.983057 4.814758 6.016806 5.703672 2.617545 3.115103 3.804196 0.000000 12.081083 5.155083 6.569378 7.630296 8.485806 4.799161 3.480129 5.902228 4.192846 5.660643 2.182320 5.187320 6.386269 2.734589 1.093488 7.748788 7.194110 8.860306 8.126281 10.119320 9.480835 8.650800 10.383171 3.600379 6.833067 4.068628 4.243067 6.379254 6.091281 2.479091 5.307525 4.675459 5.779157 6.642836 6.116568 3.085041 2.485677 3.741073 1.764909 0.000000 10.747907 4.960427 5.916227 6.757811 8.029619 4.137434 2.742864 4.982779 3.516668 4.899058 2.194136 4.459627 5.094181 3.484276 1.094526 6.423810 6.821320 7.609299 6.737935 8.845209 8.104371 7.927563 9.048800 2.352822 6.013757 3.840686 3.307268 5.462301 5.605636 2.489333 4.268708 4.239347 4.333963 5.330919 5.857440 3.808802 3.724776 4.344089 1.769197 1.769051 0.000000 10.575950 3.189776 2.136999 3.237523 2.149686 3.644291 4.836310 4.690147 5.953440 5.765738 4.977771 2.853851 5.555347 5.080450 6.433354 6.662570 1.079059 6.655819 7.942714 7.902080 9.024464 3.152715 8.991795 5.291653 4.454749 6.266287 6.878135 6.732939 5.712147 4.393526 3.743141 2.576214 6.149561 5.113372 3.007025 5.918329 5.546665 4.264282 7.141428 6.816716 6.703311 0.000000 4.877246 5.032546 3.945795 2.867379 4.677145 4.328196 5.445447 3.185134 5.536152 4.325866 6.874317 4.419925 2.702244 7.629146 7.864741 2.148005 4.858464 1.084925 3.383497 2.146788 3.870593 3.474582 3.384366 5.347679 2.607017 6.406808 5.924099 4.293632 4.731235 6.954324 4.324888 5.493288 3.727754 2.536413 4.568319 7.862406 8.627864 7.251806 8.062005 8.847228 7.684515 5.835752 0.000000 4.871458 5.969976 6.356367 6.000926 8.047945 4.910549 4.768270 3.670234 4.059294 3.475834 6.206661 5.719201 2.753866 7.163030 6.409783 2.151242 7.587575 3.388278 1.085120 3.869055 2.142523 7.123744 3.378956 4.378450 4.227790 4.953750 3.593728 2.664130 4.373096 6.768435 5.345927 6.623722 2.420201 3.619630 6.114472 6.980129 8.142032 7.364927 6.132491 7.497155 6.075037 8.228885 4.284370 0.000000 2.863155 7.191599 6.389354 5.249175 6.758160 6.600416 7.572732 5.231844 7.299168 5.919735 9.076614 6.881465 4.675607 9.762092 9.955738 3.415935 7.169826 2.157477 3.866619 1.082675 3.399098 5.548144 2.149242 7.469268 4.629121 8.103830 7.525388 5.492334 6.201409 9.291138 6.753730 7.959323 5.514532 4.763506 6.649691 9.821176 10.811736 9.402378 9.980898 10.993522 9.761557 8.157064 2.484746 4.951655 0.000000 2.863702 7.871882 8.099664 7.437159 9.409341 6.991240 7.095096 5.536509 6.247323 5.325624 8.575309 7.775291 4.701254 9.396055 8.843830 3.415586 9.236923 3.868245 2.160143 3.400229 1.082566 8.332946 2.147760 6.802297 5.698957 7.005687 5.862508 4.334683 5.929025 9.146263 7.443953 8.772580 4.723906 5.414531 7.790072 9.123935 10.421594 9.484371 8.491113 9.931671 8.544473 10.006442 4.953127 2.476419 4.288356 0.000000 7.915205 5.368266 3.135002 2.102650 2.151640 5.167084 6.647830 4.963194 7.320308 6.377040 7.619632 4.486640 5.069860 8.148369 8.918817 5.313720 3.136346 4.482308 6.675108 5.303002 7.267973 1.079437 6.665521 6.724880 4.203098 8.015340 8.019082 6.835802 6.493632 7.280237 4.712052 5.178124 6.061197 4.392499 4.702763 8.713840 8.938689 7.465157 9.435186 9.658574 8.854271 4.165729 3.397467 7.434048 5.099871 8.350475 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3406048 0.1317577 0.1015734 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= 1121 RedAO= T EigKep= 1.19D-06 NBF= 1121 NBsUse= 1116 1.00D-06 EigRej= 8.64D-07 NBFU= 1116 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= 1230 1230 1230 1230 1230 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37763008178 -1400.43689038650 -0.059260304727 -1400.43677159831 0.000118788196 -1400.43720426738 -0.000432669070 -1400.43723004552 -0.000025778146 -1400.43723577853 -0.000005733003 -1400.43723641457 -0.000000636039 -1400.43723644968 -0.000000035114 -1400.43723645949 -0.000000009807 -1400.43723645994 -0.000000000450 -1400.43723646024 -0.000000000306 -1400.43723646031 -0.000000000067 -1400.43723646 12 1.394857782984e+03 -7.476088129593e+03 2.582138689138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 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. PT49115.600S Mon Aug 30 15:27:05 2021 GINC-DEPAZ14 PAULAPLA 30-Aug-2021 0 Single Point ipconazole_RRR CONF115 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4372365 RMSD=4.212e-09 Dipole=-0.7590554,-1.0678158,0.6086942 Quadrupole=-4.7176059,0.9620468,3.7555592,0.6043958,-3.4499265,-1.1948434 PG=C01 [X(C18H24Cl1N3O1)] 0 6.0336233384 1.8692997809 -0.3097380621 0 -2.4379664354 -0.9117666538 -1.397131231 0 -2.6775602328 1.4988426213 0.1347730318 0 -1.6672718532 2.3981538458 0.2720717139 0 -3.2702450225 3.2152362908 -1.1014856273 0 -1.8138119327 -0.8248110654 -0.1046194235 0 -1.7840475899 -2.238255402 0.5242343198 0 -0.309800006 -0.5025274648 -0.3012267812 0 -0.5939939802 -2.9444050951 -0.1848032096 0 0.2156562752 -1.8270303922 -0.894484844 0 -3.1055092457 -3.0393863532 0.6154726507 0 -2.6201844024 0.1753617316 0.7415676564 0 0.4452615491 -0.1027725182 0.9904820408 0 -3.6819694652 -3.5374716167 -0.7189263699 0 -2.9168307612 -4.2240216675 1.5793148008 0 1.8467557496 0.3789248009 0.6965674999 0 -3.6176347814 2.006976476 -0.692675787 0 2.0442868879 1.6563734489 0.1579924988 0 2.966627241 -0.4244537108 0.9225228515 0 3.3191332377 2.1194691562 -0.1520782349 0 4.2525039411 0.0218221648 0.6185943013 0 -2.073857824 3.4069745985 -0.4833501194 0 4.4152107921 1.2925192667 0.0800836837 0 -1.4849287622 -2.0619396525 1.5650331242 0 -0.2087206591 0.3290420447 -1.0062059756 0 -0.9441296209 -3.6804934007 -0.9085280092 0 0.0148356088 -3.4854656519 0.5429246929 0 1.293387504 -1.9309708157 -0.7599171835 0 0.0210903931 -1.8525049122 -1.9675018507 0 -3.8541994445 -2.3749248651 1.067261899 0 -2.2143418189 0.279987562 1.74683772 0 -3.646869212 -0.1835067191 0.8198725351 0 0.4869045902 -0.9543422938 1.6760467389 0 -0.0923111493 0.7020744185 1.4933067741 0 -2.170314326 -0.1482001553 -1.9207889185 0 -3.0070144539 -4.2490536886 -1.2030372512 0 -4.625706648 -4.0611783021 -0.5381395325 0 -3.8618214084 -2.7203822811 -1.4140918552 0 -2.1811106265 -4.9320921732 1.1850339042 0 -3.8557407078 -4.767265075 1.7173390996 0 -2.5708274591 -3.8945697547 2.5640641379 0 -4.5149543534 1.4686141127 -0.9560227382 0 1.1841936904 2.2955405593 -0.0116150253 0 2.839975303 -1.41500712 1.347079332 0 3.4657228579 3.1097149155 -0.5645210284 0 5.1154707769 -0.606680911 0.7980989612 0 -1.4909238234 4.3096643216 -0.5859292125