Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization ipconazole_RSR CONF149 gas EM64L-G16RevC.01 3-Sep-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-2616825/Gau-24841.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616825/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF149/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_RSR CONF149 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 1.7289 1.4084 0.9614 1.336 1.4427 1.3409 1.3122 1.3097 1.3478 1.5664 1.542 1.5362 1.5451 1.5418 1.0926 1.5234 1.5295 1.0993 1.5224 1.0901 1.0925 1.0903 1.0943 1.5297 1.5269 1.099 1.092 1.0896 1.5032 1.0945 1.0907 1.091 1.0887 1.0912 1.0923 1.0909 1.0903 1.3904 1.3918 1.0793 1.3865 1.0833 1.3851 1.084 1.3846 1.0813 1.3859 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 21 109.527 121.6717 109.4859 128.6216 102.7928 102.5882 114.258 107.3645 108.7401 104.5843 111.9023 109.7773 105.4166 115.9134 107.0642 114.1711 108.6221 105.3109 103.6471 115.3193 107.105 115.009 107.194 108.038 105.5945 113.2219 109.8388 112.8581 109.2742 106.0454 102.703 112.7049 109.9779 113.0651 111.0157 107.3829 115.1113 109.5449 108.3022 109.6609 108.3601 105.3996 112.809 107.5027 107.7258 109.7856 110.9766 107.8541 111.4618 110.2699 109.5808 109.2442 109.8947 106.2541 110.1006 113.3355 111.3363 107.7066 106.6673 107.3992 111.3705 111.0629 111.1092 107.3126 107.9784 107.8346 121.187 120.8799 117.9083 110.3061 123.0709 126.6175 121.4869 119.5235 118.9896 121.5158 119.6402 118.8431 119.2914 120.4546 120.2539 119.2611 120.5381 120.2004 114.8257 121.7667 123.4061 119.7652 119.6985 120.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46.2167 161.7027 -79.5821 -175.3692 -0.3304 85.8137 -153.0106 -37.0153 -88.1965 32.9792 148.9746 0.3631 179.5646 174.9574 -5.8411 0.2033 -179.3652 -0.2197 -179.386 0.0057 179.5662 107.4392 -19.8765 -137.0207 -9.658 -136.9737 105.8821 -128.4373 104.247 -12.8972 -89.3906 37.2037 157.4687 32.3555 158.9498 -80.7852 152.565 -80.8407 39.4243 59.374 -60.495 -179.6306 -67.7825 172.3485 53.2129 176.5614 56.6923 -62.4433 -16.6238 -140.5828 101.0879 111.7398 -12.2192 -130.5485 -131.0886 104.9524 -13.3769 77.6015 -158.2964 -43.8262 -45.2194 78.8828 -166.647 -164.2819 -40.1798 74.2904 -42.8935 -164.8759 75.3426 -169.6834 68.3342 -51.4473 70.1829 -51.7995 -171.581 175.5892 54.0742 -62.545 -63.8319 174.6531 58.0339 55.8357 -65.6793 177.7016 36.8316 158.5693 -80.6709 161.0193 -77.2429 43.5169 -81.2589 40.4789 161.2387 -173.3326 -52.629 68.5787 62.6263 -176.6701 -55.4623 -51.9364 68.7672 -170.0251 -61.5499 178.9032 58.8712 65.6818 -53.865 -173.897 -177.8722 62.581 -57.451 99.79 -78.3636 -138.101 43.7453 -21.894 159.9524 -177.9855 2.0226 0.2213 -179.7706 178.0478 -2.2967 -0.1648 179.4907 -0.0795 -179.9405 179.9124 0.0514 -0.0324 179.745 -179.6905 0.0868 -179.9546 -0.1259 -0.0933 179.7355 -179.9905 0.1806 0.2313 -179.5975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2088.9282079271 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= 656 1.00D-06 EigRej= 8.43D-07 NBFU= 656 Berny optimization. local minimum Step number 11 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00321 0.00374 0.00409 0.00493 0.00576 0.00638 0.00826 0.00897 0.01181 0.01602 0.01740 0.02215 0.02235 0.02239 0.02245 0.02263 0.02278 0.02281 0.02282 0.02287 0.02376 0.02568 0.02603 0.02670 0.03541 0.03731 0.04026 0.04081 0.04165 0.04306 0.04526 0.04651 0.04752 0.05102 0.05236 0.05252 0.05369 0.05454 0.05490 0.05518 0.05573 0.05608 0.05660 0.05931 0.06202 0.06436 0.06891 0.07124 0.07297 0.08511 0.09268 0.09575 0.10067 0.10952 0.12816 0.12843 0.14417 0.15532 0.15722 0.15953 0.15992 0.16000 0.16000 0.16000 0.16001 0.16004 0.16017 0.16032 0.16071 0.16177 0.16760 0.17137 0.17561 0.19506 0.20596 0.21962 0.21999 0.22254 0.22637 0.23535 0.23898 0.24614 0.24984 0.25001 0.25211 0.26191 0.28060 0.28559 0.28881 0.29013 0.29120 0.29550 0.29710 0.30377 0.32493 0.32898 0.33808 0.33855 0.34301 0.34322 0.34430 0.34515 0.34570 0.34617 0.34687 0.34704 0.34724 0.34764 0.34778 0.34783 0.34838 0.34990 0.35170 0.35535 0.35615 0.35652 0.35839 0.35900 0.36104 0.36899 0.39426 0.40928 0.43239 0.43439 0.47320 0.47843 0.48154 0.48655 0.49689 0.53748 0.55347 0.55775 0.61708 0.67729 -5.17920226e-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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1.79804 1.96604 1.90386 1.98037 1.93179 1.88261 2.00516 1.91766 1.87491 1.92015 1.88643 1.85254 1.96532 1.87693 1.87217 1.90696 1.93647 1.90416 1.95496 1.91444 1.89869 1.90644 1.92730 1.85957 1.91951 1.96488 1.93894 1.89003 1.86733 1.87973 1.93241 1.93617 1.93702 1.87832 1.88875 1.88922 2.11591 2.10627 2.06047 1.92709 2.14241 2.21363 2.11890 2.08568 2.07860 2.12025 2.08649 2.07645 2.07847 2.10907 2.09564 2.07714 2.11050 2.09553 2.00598 2.12400 2.15318 2.08662 2.08543 2.11113 0.86233 2.86546 -1.33292 -3.04504 -0.00607 1.54615 -2.63531 -0.58919 -1.47093 0.63079 2.67691 0.00575 3.13642 3.03486 -0.11766 0.00466 -3.13036 -0.00268 -3.13279 -0.00137 3.13353 1.80328 -0.43459 -2.46818 -0.21978 -2.45765 1.79195 -2.32457 1.72075 -0.31284 -1.50647 0.69816 2.79853 0.60157 2.80620 -1.37661 2.72353 -1.35502 0.74535 1.10847 -0.97590 -3.07603 -1.09948 3.09934 0.99921 -3.13918 1.05963 -1.04050 -0.24465 -2.40140 1.81099 1.99669 -0.16006 -2.23085 -2.22706 1.89938 -0.17142 1.38088 -2.72633 -0.71844 -0.76976 1.40622 -2.86908 -2.86067 -0.68469 1.32320 -0.75847 -2.89892 1.29439 -2.95951 1.18322 -0.90665 1.21253 -0.92792 -3.01780 3.08180 0.96182 -1.06592 -1.11192 3.05128 1.02354 0.99308 -1.12690 3.12854 0.62120 2.75203 -1.41188 2.77933 -1.37302 0.74626 -1.43693 0.69390 2.81318 -2.97793 -0.86864 1.24122 1.13058 -3.04331 -0.93345 -0.88498 1.22431 -2.94902 -1.06395 3.13497 1.03396 1.16030 -0.92396 -3.02498 -3.08601 1.11291 -0.98810 1.73673 -1.36897 -2.42188 0.75561 -0.38234 2.79514 -3.10382 0.03760 0.00280 -3.13896 3.10416 -0.04178 -0.00265 3.13458 0.00032 -3.13966 -3.14111 0.00210 -0.00060 3.13693 -3.13787 -0.00033 -3.14153 -0.00371 -0.00155 3.13628 -3.14151 0.00385 0.00410 -3.13372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001139 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.516238e-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 1.7612 1.4337 0.9627 1.3585 1.4568 1.3523 1.3238 1.3224 1.361 1.5728 1.5484 1.5418 1.5572 1.5513 1.0917 1.5336 1.5382 1.0989 1.5331 1.0905 1.094 1.0914 1.0952 1.5399 1.5357 1.0991 1.0912 1.09 1.5112 1.0951 1.0911 1.0937 1.0908 1.0934 1.0951 1.0938 1.0927 1.3976 1.3991 1.0792 1.3936 1.0848 1.3923 1.0856 1.3904 1.0826 1.3916 1.0826 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.0819 121.4721 109.3304 128.886 102.6299 102.6901 113.7267 106.5764 108.233 104.6442 112.4864 110.9984 105.3984 115.4495 106.2774 115.1172 108.6971 105.4582 103.0228 115.0017 107.067 115.3241 107.6295 108.2769 105.4922 112.8948 109.6669 112.7683 109.4544 106.5555 103.0219 112.6457 109.0836 113.4666 110.6833 107.8647 114.8859 109.8747 107.423 110.0188 108.083 106.1436 112.6063 107.5412 107.2672 109.2638 110.9505 109.0954 112.0122 109.6892 108.788 109.2292 110.4259 106.5451 109.9803 112.5789 111.0955 108.2898 106.9888 107.6997 110.7194 110.9354 110.9849 107.6188 108.2164 108.2426 121.2322 120.6813 118.0558 110.4133 122.7539 126.8294 121.4044 119.5004 119.0952 121.4812 119.5468 118.9716 119.0883 120.8397 120.0719 119.0125 120.922 120.0652 114.9351 121.6962 123.3676 119.5552 119.4871 120.9573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49.4404 164.2096 -76.3379 -174.469 -0.3407 88.5798 -150.9946 -33.7661 -84.2963 36.1293 153.3579 0.3291 179.701 173.8932 -6.7349 0.2551 -179.357 -0.16 -179.5001 -0.0667 179.5381 103.3138 -24.9044 -141.4212 -12.5955 -140.8137 102.6695 -133.1936 98.5882 -17.9287 -86.3107 40.0084 160.3495 34.4664 160.7855 -78.8734 156.0487 -77.6322 42.7089 63.5153 -55.9147 -176.2385 -62.9876 177.5824 57.2586 -179.8574 60.7126 -59.6112 -14.0121 -137.5848 103.7686 114.4047 -9.168 -127.8146 -127.5983 108.829 -9.8177 79.1088 -156.2134 -41.1692 -44.1124 80.5654 -164.3904 -163.9123 -39.2345 75.8097 -43.4523 -166.0919 74.1684 -169.5646 67.7958 -51.9439 69.4762 -53.1635 -172.9031 176.5739 55.1095 -61.0716 -63.7068 174.8288 58.6476 56.9003 -64.5641 179.2548 35.586 157.6743 -80.9019 159.2387 -78.673 42.7508 -82.3376 39.7507 161.1745 -170.6195 -49.767 71.1192 64.7783 -174.3692 -53.4829 -50.7061 70.1464 -168.9673 -60.9607 179.6201 59.2412 66.4805 -52.9387 -173.3176 -176.8158 63.765 -56.6139 99.4857 -78.4577 -138.7857 43.2709 -21.9309 160.1258 -177.8348 2.1555 0.1609 -179.8487 177.8546 -2.3948 -0.1527 179.5979 0.018 -179.8891 -179.9724 0.1206 -0.0344 179.7332 -179.7864 -0.0188 -179.9964 -0.2129 -0.0887 179.6949 -179.9955 0.2209 0.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0582415982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.690971 0.000000 10.207557 2.869202 0.000000 11.087228 3.807797 1.336045 0.000000 12.217382 4.190711 2.175403 2.241352 0.000000 8.234577 1.408403 2.481850 3.251016 4.358280 0.000000 8.921004 2.500015 3.098454 3.231198 4.773830 1.566428 0.000000 6.705204 2.378629 3.817965 4.621063 5.805812 1.542049 2.459284 0.000000 7.949865 3.397899 4.511513 4.686379 6.302811 2.475410 1.545056 2.378735 0.000000 6.709526 3.057306 4.850174 5.402319 6.718464 2.409838 2.443233 1.523434 1.522354 0.000000 10.189141 2.858098 3.557899 3.447225 4.576137 2.634746 1.541839 3.753066 2.591397 3.513148 0.000000 8.779053 2.394505 1.442708 2.427039 3.578504 1.536183 2.570757 2.518107 3.659639 3.733990 3.583590 0.000000 6.021787 2.757503 4.539508 5.603386 6.352722 2.595075 3.851304 1.529452 3.801429 2.574908 4.945665 3.277360 0.000000 10.119784 3.110440 4.745230 4.852860 5.602888 3.366684 2.592141 4.158514 3.021260 3.555688 1.529725 4.635944 5.099008 0.000000 11.169907 4.354070 4.424457 3.849286 5.232552 3.913455 2.506772 4.937345 3.238228 4.533516 1.526905 4.614282 6.278549 2.498646 0.000000 4.519053 4.219637 5.896241 6.900334 7.797274 3.910315 4.940133 2.506256 4.479482 3.094695 6.139223 4.537748 1.503228 6.202410 7.364859 0.000000 10.968050 3.185229 1.340934 2.185944 1.309705 3.358004 4.125094 4.700019 5.570567 5.759614 4.249972 2.508891 5.112805 5.215749 5.198647 6.547541 0.000000 3.984633 4.939506 7.014423 7.986722 8.837397 4.824328 5.668610 3.429427 4.965545 3.465236 6.707507 5.707059 2.521451 6.470044 7.925282 1.390440 7.615840 0.000000 3.983503 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7.492577 3.955619 7.943063 3.351194 4.060910 4.201884 4.628002 4.778993 3.442871 2.014098 3.062796 3.688510 3.856667 3.386515 0.000000 11.329271 3.797899 5.112495 5.195789 5.374582 4.267357 3.532384 5.249616 4.112454 4.726450 2.172200 5.341444 6.140137 1.093724 2.797307 7.320024 5.219941 7.581908 8.405940 8.825998 9.549036 5.324134 9.723098 4.280331 6.036936 3.704424 5.059576 5.663463 4.228187 2.423183 6.046233 5.998564 6.651810 5.696269 3.207285 0.000000 9.669168 2.473454 4.644236 5.119326 5.461127 3.102525 2.825557 3.794027 3.182202 3.288010 2.202468 4.438954 4.500543 1.090775 3.487309 5.633027 4.878329 5.844346 6.794947 7.113252 7.919415 5.545069 8.043909 3.848291 4.727818 3.032844 4.262600 4.240017 2.620614 2.584664 4.974605 5.167547 5.110503 3.984355 2.268143 1.770539 0.000000 10.112659 3.890776 5.488421 5.580006 6.350550 3.965107 2.963168 4.510137 2.865128 3.563951 2.186005 5.297659 5.560490 1.093351 2.723636 6.484716 5.968820 6.626305 7.522298 7.737839 8.524227 6.084643 8.606657 3.799820 5.214609 2.164188 3.783126 4.325141 3.151808 3.065594 6.059673 5.752125 6.285976 5.257665 3.696206 1.757968 1.763625 0.000000 11.003425 4.916789 5.099400 4.584327 5.970967 4.326672 2.780655 5.089611 3.008078 4.447865 2.178930 5.145542 6.518510 2.822013 1.095111 7.453909 5.888376 7.941017 8.132237 8.982824 9.153315 5.177481 9.530842 2.811301 5.323628 2.557782 3.290649 5.144631 4.668121 3.048035 6.175402 5.195464 7.046899 6.606604 4.636027 3.249182 3.793455 2.585251 0.000000 12.248750 4.978004 4.922026 4.333953 5.121455 4.767338 3.489213 5.899475 4.257682 5.494850 2.180658 5.411050 7.173943 2.715893 1.093798 8.334566 5.344236 8.860217 9.123952 10.036335 10.271357 4.465165 10.676088 3.579566 6.296360 3.905449 4.764441 6.373058 5.491149 2.487404 6.389958 5.694579 7.562884 7.090749 4.379273 2.548990 3.759769 2.954733 1.766575 0.000000 11.588719 4.739849 3.941981 3.104721 4.571115 4.078075 2.769683 5.200555 3.726009 5.078388 2.180475 4.377736 6.596169 3.477015 1.092730 7.719022 4.708435 8.464297 8.275989 9.597754 9.429773 3.583880 10.025307 2.334799 5.320314 3.758097 3.920082 5.916838 5.408738 2.440244 5.445724 4.387697 6.856862 6.773105 4.308846 3.760121 4.344769 3.766062 1.772426 1.771656 0.000000 10.875767 3.057033 2.138356 3.238220 2.150372 3.552486 4.545863 4.780446 5.911100 5.859742 4.585724 2.862173 4.904694 5.290711 5.707652 6.370291 1.079165 7.356203 6.994271 8.689507 8.381371 3.153995 9.129044 4.719898 5.242937 6.595258 6.512722 6.841061 5.844019 3.699750 2.657876 3.796479 4.363891 4.800793 2.727199 5.531479 4.968451 6.303277 6.605753 6.082429 5.600341 0.000000 4.871824 4.622972 7.090071 8.083218 8.784233 4.799107 5.604255 3.596613 4.929814 3.408494 6.486653 5.875792 2.737910 6.081745 7.778039 2.150174 7.592968 1.084763 3.384464 2.142244 3.868655 8.987878 3.379816 6.434210 4.235141 5.350649 5.452361 3.140433 3.054994 6.917604 5.664619 6.285688 3.634353 2.428441 5.494376 6.975213 5.225231 6.081076 7.700181 8.503776 8.321506 7.221991 0.000000 4.870046 5.179294 5.841469 6.725266 7.925269 4.455017 5.504580 3.262732 5.279957 4.302700 6.948268 4.422153 2.729185 7.497724 7.998827 2.152692 6.702525 3.385317 1.085610 3.867808 2.140389 7.867963 3.379181 5.645491 2.731692 6.269758 5.150467 4.126362 4.965345 7.162794 4.000128 4.198941 2.564839 3.744595 6.068691 8.499045 6.985878 7.725100 8.051991 8.990854 7.978301 6.547290 4.286884 0.000000 2.864143 6.989128 9.202675 10.134563 11.057040 6.915029 7.595857 5.485603 6.634751 5.199408 8.637662 7.859913 4.692931 8.280924 9.777765 3.416208 9.837574 2.158974 3.864823 1.082597 3.399107 11.159274 2.147983 8.288107 5.747872 7.009160 6.854119 4.471399 5.117419 9.180904 7.614535 8.036188 5.441696 4.731676 7.890038 9.220981 7.523796 8.090148 9.521282 10.575831 10.276550 9.492992 2.476177 4.950362 0.000000 2.863641 7.367944 8.277435 9.086629 10.386185 6.679489 7.521117 5.271573 6.897554 5.823915 8.988078 6.840116 4.687242 9.369179 9.952691 3.417715 9.166352 3.866488 2.158605 3.398860 1.082594 10.276959 2.148999 7.690139 4.748633 7.732386 6.614940 5.210531 6.442131 9.365604 6.471189 6.532818 4.793228 5.523578 8.299137 10.420373 8.836937 9.387681 9.806403 10.969748 9.998876 8.989150 4.951201 2.474534 4.288162 0.000000 13.262824 5.506081 3.133939 2.102043 2.152379 5.192298 4.910552 6.649755 6.398196 7.279233 4.466401 4.480115 7.609233 5.747769 4.355831 8.978266 3.137261 10.015777 9.399524 11.274711 10.724705 1.079211 11.582893 4.385263 6.735240 6.819285 6.650042 8.253358 7.555523 3.661149 5.175902 4.660551 7.343001 7.775333 4.868714 5.734143 6.225632 6.550333 5.336758 4.475881 3.626453 4.166879 9.948364 8.809244 12.103827 11.184532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5563928 0.0971870 0.0895687 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= 668 666 667 668 668 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 2075.9582508737 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 -0.0581330890 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2074.3773337675 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 -0.0581165133 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.0259236430 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 -0.0584297472 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.5422334576 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 -0.0585011281 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.8438762590 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 -0.0584935444 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2078.0156450311 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 -0.0585322397 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2078.1313378727 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 -0.0585613565 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2078.0737679264 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 -0.0585547551 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2078.0888204191 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 -0.0585570558 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2078.1120938330 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 -0.0585602702 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= 1.29D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.80D-07 NBFU= 656 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= 668 665 665 665 668 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.70128163048 -1399.22173764788 0.479543982601 -1400.34476689157 -1.123029243695 -1400.35155486869 -0.006787977117 -1400.36828112893 -0.016726260241 -1400.36913705818 -0.000855929249 -1400.36922283336 -0.000085775180 -1400.36923177493 -0.000008941572 -1400.36923217797 -0.000000403034 -1400.36923228546 -0.000000107496 -1400.36923229152 -0.000000006055 -1400.36923229246 -0.000000000937 -1400.36923229254 -0.000000000083 -1400.36923229263 -0.000000000092 -1400.36923229267 -0.000000000043 -1400.36923229 15 1.395751788675e+03 -7.456759533554e+03 2.571768546257e+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. 3.17073599e-02 3.14230876e-01 -1.39465572e-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 0.008870817 0.011402995 -0.002835855 0.000324481 -0.002607891 0.012623845 0.010543334 0.006443535 0.002336631 -0.009554636 0.008566482 -0.014672804 -0.004680604 -0.013146875 0.007040325 0.001320668 0.002333656 -0.010429515 -0.002679098 -0.001293497 -0.003485602 0.002707713 0.000772911 -0.001336659 -0.003201404 0.004869155 -0.002395314 0.000197288 0.005174437 0.001490863 -0.001090953 -0.002701662 0.000425911 0.007294670 0.001683243 -0.003405876 0.001918469 -0.002649211 0.002540344 -0.000290132 0.001732584 0.004718792 -0.003895581 -0.000665250 -0.002687480 -0.000126815 -0.001882621 0.001169197 0.012957395 -0.001416673 0.011307070 -0.003002735 0.000450053 0.004440279 0.000177630 -0.004107686 -0.003442431 -0.000755380 0.003662082 0.004047727 0.002814008 -0.001035476 -0.004719423 -0.014493225 -0.008338722 -0.005177015 -0.003912636 -0.004865612 0.001100783 0.000598711 -0.000376814 0.001000346 0.000016805 -0.000376740 0.000050853 -0.000579920 -0.000031636 0.000166922 0.000408801 0.000019961 -0.001422964 0.000824510 0.000758444 -0.000012678 -0.000093343 -0.001023062 0.000930262 0.001886755 -0.000690860 0.000314946 -0.000350626 0.000256436 0.001520347 -0.000787264 0.000480947 -0.000575708 -0.000237950 -0.000732276 -0.000478871 -0.001542767 -0.000626556 0.000143357 -0.000565581 -0.001209952 0.000452399 -0.001629914 -0.000960748 0.000804802 0.001982935 -0.000484045 0.000118678 -0.000313106 0.001317974 -0.000621088 0.000347047 0.001823695 -0.000347209 -0.001601126 -0.000476811 0.001311161 0.000294465 -0.001047644 -0.001562362 0.000045820 0.000760090 -0.000030497 -0.000736935 -0.000071775 0.000896346 -0.000202183 -0.001067896 -0.000664295 0.000431569 0.001122288 0.000366386 0.000878191 0.000448531 -0.000740778 -0.000518166 -0.000191507 -0.000274148 0.014672804 0.004074899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37249651461 -1400.37249880574 -0.000002291130 -1400.37249881821 -0.000000012469 -1400.37249883197 -0.000000013756 -1400.37249883400 -0.000000002030 -1400.37249883443 -0.000000000426 -1400.37249883426 0.000000000168 -1400.37249883440 -0.000000000142 -1400.37249883444 -0.000000000039 -1400.37249883 9 1.395143716602e+03 -7.434667417606e+03 2.561097668606e+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) PT129568.100S Fri Sep 3 11:29:44 2021 -3.93082929e-02 2.20694574e-01 -1.07756016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3724988 3.974E-9 8.455E-6 0.9313591,-9.1783869,8.2470278,-12.4784704,-1.5829377,2.5853353 C01 [X(C18H24Cl1N3O1)] -0.1900681 0.1479619 -0.062 0.000012798 0.000015693 -0.000004353 0.000018682 -0.000022077 -0.000000271 0.000025680 -0.000011448 0.000018833 -0.000025187 -0.000012512 0.000019543 -0.000013720 0.000026856 -0.000001755 0.000005436 0.000010706 -0.000005916 -0.000002983 0.000008542 -0.000000488 -0.000014700 -0.000009282 -0.000001831 0.000000513 -0.000005531 0.000005788 0.000006023 0.000005045 -0.000001581 -0.000000725 -0.000003891 0.000000760 0.000012004 0.000007380 -0.000000164 0.000009054 0.000001720 -0.000001507 -0.000006918 0.000004660 0.000005234 -0.000003512 0.000002531 0.000002171 -0.000004132 0.000004526 0.000003637 -0.000007663 0.000007529 -0.000021782 0.000000401 -0.000009106 -0.000003217 -0.000001916 0.000002259 -0.000001925 0.000010787 0.000013218 -0.000001247 0.000008111 0.000004998 -0.000006883 0.000014805 -0.000016502 -0.000016735 -0.000028363 -0.000034692 0.000011946 -0.000001279 0.000001144 -0.000002841 -0.000000298 -0.000000171 -0.000001601 0.000001551 0.000000100 -0.000001956 0.000000987 -0.000001287 0.000000552 -0.000000613 -0.000000203 0.000002438 -0.000000068 -0.000003578 0.000000699 -0.000002493 -0.000000028 -0.000000346 -0.000002958 0.000001645 0.000002122 -0.000005480 0.000001089 0.000000767 -0.000000930 0.000000019 0.000000882 -0.000002498 0.000000974 0.000000942 -0.000000026 0.000009610 0.000000726 -0.000000007 0.000000468 -0.000001779 -0.000006622 0.000003735 -0.000001138 0.000003026 -0.000002629 0.000000742 0.000000234 -0.000000390 0.000001490 0.000002212 0.000000971 0.000000893 0.000002494 0.000002016 0.000003186 0.000004071 0.000001171 -0.000002494 0.000000057 -0.000001296 0.000000458 -0.000001003 -0.000000860 -0.000000447 0.000000599 -0.000002645 -0.000001432 -0.000001533 -0.000000009 0.000001355 -0.000003898 -0.000000471 -0.000001476 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-CIBELES2-305 PAULAPLA Optimization ipconazole_RSR CONF149 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_RSR CONF149 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_RSR/gas/CONF149/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 1.7612 1.4337 0.9627 1.3585 1.4568 1.3523 1.3238 1.3224 1.361 1.5728 1.5484 1.5418 1.5572 1.5513 1.0917 1.5336 1.5382 1.0989 1.5331 1.0905 1.094 1.0914 1.0952 1.5399 1.5357 1.0991 1.0912 1.09 1.5112 1.0951 1.0911 1.0937 1.0908 1.0934 1.0951 1.0938 1.0927 1.3976 1.3991 1.0792 1.3936 1.0848 1.3923 1.0856 1.3904 1.0826 1.3916 1.0826 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 109.0819 121.4721 109.3304 128.886 102.6299 102.6901 113.7267 106.5764 108.233 104.6442 112.4864 110.9984 105.3984 115.4495 106.2774 115.1172 108.6971 105.4582 103.0228 115.0017 107.067 115.3241 107.6295 108.2769 105.4922 112.8948 109.6669 112.7683 109.4544 106.5555 103.0219 112.6457 109.0836 113.4666 110.6833 107.8647 114.8859 109.8747 107.423 110.0188 108.083 106.1436 112.6063 107.5412 107.2672 109.2638 110.9505 109.0954 112.0122 109.6892 108.788 109.2292 110.4259 106.5451 109.9803 112.5789 111.0955 108.2898 106.9888 107.6997 110.7194 110.9354 110.9849 107.6188 108.2164 108.2426 121.2322 120.6813 118.0558 110.4133 122.7539 126.8294 121.4044 119.5004 119.0952 121.4812 119.5468 118.9716 119.0883 120.8397 120.0719 119.0125 120.922 120.0652 114.9351 121.6962 123.3676 119.5552 119.4871 120.9573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 49.4404 164.2096 -76.3379 -174.469 -0.3407 88.5798 -150.9946 -33.7661 -84.2963 36.1293 153.3579 0.3291 179.701 173.8932 -6.7349 0.2551 -179.357 -0.16 -179.5001 -0.0667 179.5381 103.3138 -24.9044 -141.4212 -12.5955 -140.8137 102.6695 -133.1936 98.5882 -17.9287 -86.3107 40.0084 160.3495 34.4664 160.7855 -78.8734 156.0487 -77.6322 42.7089 63.5153 -55.9147 -176.2385 -62.9876 177.5824 57.2586 -179.8574 60.7126 -59.6112 -14.0121 -137.5848 103.7686 114.4047 -9.168 -127.8146 -127.5983 108.829 -9.8177 79.1088 -156.2134 -41.1692 -44.1124 80.5654 -164.3904 -163.9123 -39.2345 75.8097 -43.4523 -166.0919 74.1684 -169.5646 67.7958 -51.9439 69.4762 -53.1635 -172.9031 176.5739 55.1095 -61.0716 -63.7068 174.8288 58.6476 56.9003 -64.5641 179.2548 35.586 157.6743 -80.9019 159.2387 -78.673 42.7508 -82.3376 39.7507 161.1745 -170.6195 -49.767 71.1192 64.7783 -174.3692 -53.4829 -50.7061 70.1464 -168.9673 -60.9607 179.6201 59.2412 66.4805 -52.9387 -173.3176 -176.8158 63.765 -56.6139 99.4857 -78.4577 -138.7857 43.2709 -21.9309 160.1258 -177.8348 2.1555 0.1609 -179.8487 177.8546 -2.3948 -0.1527 179.5979 0.018 -179.8891 -179.9724 0.1206 -0.0344 179.7332 -179.7864 -0.0188 -179.9964 -0.2129 -0.0887 179.6949 -179.9955 0.2209 0.235 -179.5487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00156 0.00263 0.00296 0.00336 0.00371 0.00471 0.00547 0.00694 0.00876 0.01021 0.01563 0.01719 0.01747 0.01853 0.02020 0.02098 0.02229 0.02351 0.02539 0.02598 0.02823 0.02928 0.03686 0.03780 0.03887 0.03983 0.04053 0.04121 0.04256 0.04295 0.04340 0.04459 0.04460 0.04526 0.04590 0.04657 0.04686 0.04840 0.04869 0.04933 0.05214 0.05522 0.05574 0.05764 0.05855 0.06227 0.06880 0.07179 0.07259 0.07888 0.08251 0.08540 0.09434 0.10794 0.11281 0.11549 0.11577 0.11617 0.11695 0.11890 0.11929 0.12326 0.12401 0.12615 0.13215 0.14215 0.14371 0.14986 0.15186 0.15884 0.16110 0.17145 0.17693 0.17958 0.18019 0.18702 0.18835 0.19183 0.19425 0.20133 0.20378 0.21642 0.22284 0.22864 0.23438 0.25198 0.25313 0.25637 0.25902 0.26450 0.27595 0.27688 0.28780 0.28997 0.29315 0.29653 0.31235 0.31467 0.32026 0.32367 0.32638 0.32842 0.32864 0.32957 0.33061 0.33154 0.33321 0.33680 0.33763 0.33879 0.34031 0.34094 0.34105 0.34208 0.34540 0.34716 0.35154 0.35447 0.35530 0.35942 0.36121 0.36886 0.37043 0.38889 0.40939 0.40999 0.41857 0.46257 0.46281 0.46327 0.50415 0.50835 0.52622 0.59695 Angle between quadratic step and forces= 76.71 degrees. 1 2 0.00082872 0.00000050 0.00000031 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 3.32817 2.70934 1.81920 2.56712 2.75289 2.55554 2.50170 2.49891 2.57192 2.97210 2.92605 2.91361 2.94262 2.93153 2.06304 2.89806 2.90674 2.07654 2.89709 2.06075 2.06740 2.06251 2.06971 2.90996 2.90210 2.07695 2.06210 2.05983 2.85576 2.06947 2.06196 2.06684 2.06127 2.06613 2.06946 2.06698 2.06496 2.64115 2.64393 2.03933 2.63361 2.04990 2.63104 2.05150 2.62752 2.04581 2.62981 2.04581 2.03941 1.90384 2.12009 1.90818 2.24949 1.79123 1.79228 1.98490 1.86011 1.88902 1.82639 1.96326 1.93729 1.83955 2.01497 1.85489 2.00917 1.89712 1.84059 1.79809 2.00716 1.86867 2.01279 1.87849 1.88979 1.84119 1.97039 1.91405 1.96818 1.91034 1.85974 1.79807 1.96604 1.90387 1.98037 1.93179 1.88259 2.00514 1.91768 1.87489 1.92019 1.88640 1.85255 1.96535 1.87695 1.87217 1.90701 1.93645 1.90407 1.95498 1.91444 1.89871 1.90641 1.92730 1.85956 1.91952 1.96487 1.93898 1.89001 1.86731 1.87971 1.93242 1.93619 1.93705 1.87830 1.88873 1.88919 2.11590 2.10629 2.06046 1.92708 2.14246 2.21359 2.11891 2.08568 2.07860 2.12025 2.08648 2.07645 2.07848 2.10905 2.09565 2.07716 2.11049 2.09553 2.00600 2.12400 2.15317 2.08663 2.08544 2.11110 0.86290 2.86600 -1.33235 -3.04506 -0.00595 1.54601 -2.63535 -0.58933 -1.47125 0.63058 2.67660 0.00574 3.13637 3.03501 -0.11755 0.00445 -3.13037 -0.00279 -3.13287 -0.00116 3.13353 1.80317 -0.43466 -2.46827 -0.21983 -2.45766 1.79192 -2.32467 1.72069 -0.31291 -1.50641 0.69828 2.79863 0.60155 2.80624 -1.37660 2.72356 -1.35494 0.74541 1.10855 -0.97590 -3.07594 -1.09934 3.09940 0.99935 -3.13910 1.05963 -1.04041 -0.24456 -2.40131 1.81110 1.99674 -0.16001 -2.23079 -2.22701 1.89943 -0.17135 1.38071 -2.72644 -0.71854 -0.76991 1.40613 -2.86915 -2.86081 -0.68477 1.32313 -0.75839 -2.89885 1.29448 -2.95946 1.18326 -0.90659 1.21259 -0.92788 -3.01773 3.08180 0.96184 -1.06590 -1.11189 3.05134 1.02359 0.99310 -1.12686 3.12859 0.62109 2.75194 -1.41200 2.77924 -1.37310 0.74614 -1.43706 0.69378 2.81303 -2.97787 -0.86860 1.24126 1.13060 -3.04332 -0.93345 -0.88499 1.22429 -2.94904 -1.06396 3.13496 1.03395 1.16030 -0.92395 -3.02496 -3.08602 1.11291 -0.98810 1.73635 -1.36934 -2.42227 0.75522 -0.38277 2.79472 -3.10380 0.03762 0.00281 -3.13895 3.10415 -0.04180 -0.00266 3.13458 0.00031 -3.13966 -3.14111 0.00210 -0.00060 3.13694 -3.13786 -0.00033 -3.14153 -0.00372 -0.00155 3.13627 -3.14151 0.00385 0.00410 -3.13372 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 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 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00003 -0.00002 0.00006 0.00001 -0.00006 -0.00003 -0.00000 -0.00002 0.00004 -0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00009 0.00003 -0.00011 -0.00001 -0.00000 0.00002 -0.00002 0.00008 -0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00006 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00005 -0.00003 -0.00001 -0.00006 0.00004 -0.00003 0.00004 -0.00000 0.00001 0.00004 -0.00003 0.00003 -0.00005 0.00004 -0.00002 -0.00005 0.00003 -0.00003 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-3.02502 -3.08605 1.11286 -0.98815 1.73769 -1.36805 -2.42090 0.75654 -0.38137 2.79607 -3.10386 0.03755 0.00280 -3.13898 3.10420 -0.04174 -0.00266 3.13458 0.00032 -3.13967 -3.14109 0.00211 -0.00061 3.13694 -3.13787 -0.00032 -3.14154 -0.00371 -0.00154 3.13629 -3.14150 0.00385 0.00411 -3.13372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003975 0.000829 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.537147e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2078.1120938330 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 -0.0585602702 0.000000 8.736756 0.000000 10.328550 2.921293 0.000000 11.178466 3.929415 1.358461 0.000000 12.382786 4.243440 2.196573 2.263646 0.000000 8.300740 1.433722 2.495218 3.301033 4.369821 0.000000 8.997014 2.518687 3.074581 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8.860217 9.123952 10.036335 10.271357 4.465165 10.676088 3.579566 6.296360 3.905449 4.764441 6.373058 5.491149 2.487404 6.389958 5.694579 7.562884 7.090749 4.379273 2.548990 3.759769 2.954733 1.766575 0.000000 11.588719 4.739849 3.941981 3.104721 4.571115 4.078075 2.769683 5.200555 3.726009 5.078388 2.180475 4.377736 6.596169 3.477015 1.092730 7.719022 4.708435 8.464297 8.275989 9.597754 9.429773 3.583880 10.025307 2.334799 5.320314 3.758097 3.920082 5.916838 5.408738 2.440244 5.445724 4.387697 6.856862 6.773105 4.308846 3.760121 4.344769 3.766062 1.772426 1.771656 0.000000 10.875767 3.057033 2.138356 3.238220 2.150372 3.552486 4.545863 4.780446 5.911100 5.859742 4.585724 2.862173 4.904694 5.290711 5.707652 6.370291 1.079165 7.356203 6.994271 8.689507 8.381371 3.153995 9.129044 4.719898 5.242937 6.595258 6.512722 6.841061 5.844019 3.699750 2.657876 3.796479 4.363891 4.800793 2.727199 5.531479 4.968451 6.303277 6.605753 6.082429 5.600341 0.000000 4.871824 4.622972 7.090071 8.083218 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4.471399 5.117419 9.180904 7.614535 8.036188 5.441696 4.731676 7.890038 9.220981 7.523796 8.090148 9.521282 10.575831 10.276550 9.492992 2.476177 4.950362 0.000000 2.863641 7.367944 8.277435 9.086629 10.386185 6.679489 7.521117 5.271573 6.897554 5.823915 8.988078 6.840116 4.687242 9.369179 9.952691 3.417715 9.166352 3.866488 2.158605 3.398860 1.082594 10.276959 2.148999 7.690139 4.748633 7.732386 6.614940 5.210531 6.442131 9.365604 6.471189 6.532818 4.793228 5.523578 8.299137 10.420373 8.836937 9.387681 9.806403 10.969748 9.998876 8.989150 4.951201 2.474534 4.288162 0.000000 13.262824 5.506081 3.133939 2.102043 2.152379 5.192298 4.910552 6.649755 6.398196 7.279233 4.466401 4.480115 7.609233 5.747769 4.355831 8.978266 3.137261 10.015777 9.399524 11.274711 10.724705 1.079211 11.582893 4.385263 6.735240 6.819285 6.650042 8.253358 7.555523 3.661149 5.175902 4.660551 7.343001 7.775333 4.868714 5.734143 6.225632 6.550333 5.336758 4.475881 3.626453 4.166879 9.948364 8.809244 12.103827 11.184532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5563928 0.0971870 0.0895687 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= 1.29D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.80D-07 NBFU= 656 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= 668 665 665 665 668 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37249883449 -1400.37249883 1 1.395143716544e+03 -7.434667415664e+03 2.561097666723e+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. 14588 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 77.85% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.64D+02 7.38D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 5.75D+01 1.45D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 4.96D-01 7.83D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 2.41D-03 3.12D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 6.41D-06 1.99D-04. 119 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 1.07D-08 9.79D-06. 31 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.20D-11 2.35D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.37D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 858 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.866 6.674 205.103 -8.539 6.452 196.172 415.258 16.777 310.203 -19.274 17.989 340.307 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT161314.500S Fri Sep 3 13:21:57 2021 -3.93077058e-02 2.20694961e-01 -1.07754962e-01 3.25866467e+02 6.67420668e+00 2.05102936e+02 -8.53935416e+00 6.45175024e+00 1.96172307e+02 -1.7801 0.0005 0.0008 0.0016 2.3566 3.4497 19.3468 27.9032 30.4981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3110 27.8833 30.4944 41.6148 55.1345 79.8082 84.8978 102.2207 132.4787 143.3158 158.2604 200.3114 213.4322 234.6334 248.3353 276.3990 278.8107 297.4919 302.8334 322.7146 329.2285 350.4082 387.2788 393.5937 407.8843 418.3716 419.1862 432.8263 471.6920 520.1270 540.1980 570.6113 622.0330 647.8194 654.3657 683.3272 684.4665 694.5672 732.1669 753.1274 776.0051 811.6103 825.5059 836.1386 854.8306 858.5890 861.2086 889.4659 900.0712 905.3073 945.9865 948.8703 959.4299 962.3513 972.7361 973.6925 978.3680 989.5561 1017.5684 1025.1204 1032.3942 1034.4603 1078.0250 1084.2670 1089.9397 1101.2489 1106.5845 1119.8953 1140.6228 1161.7259 1164.6879 1175.4048 1208.2623 1211.8095 1220.8382 1225.1538 1230.3595 1238.8481 1249.5455 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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 3-Sep-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=checkguess=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_RSR/gas/CONF149/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_RSR CONF149 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 2078.1120938330 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 -0.0585602702 0.000000 8.736756 0.000000 10.328550 2.921293 0.000000 11.178466 3.929415 1.358461 0.000000 12.382786 4.243440 2.196573 2.263646 0.000000 8.300740 1.433722 2.495218 3.301033 4.369821 0.000000 8.997014 2.518687 3.074581 3.246825 4.693746 1.572767 0.000000 6.765948 2.391608 3.852810 4.658807 5.850503 1.548399 2.470321 0.000000 8.035166 3.384339 4.524414 4.720217 6.243827 2.489772 1.557169 2.400357 0.000000 6.779677 3.026605 4.867558 5.441854 6.701316 2.412387 2.459754 1.533588 1.533072 0.000000 10.309947 2.877693 3.444845 3.400061 4.344584 2.641398 1.551298 3.792207 2.623363 3.572357 0.000000 8.880635 2.411643 1.456767 2.456409 3.613706 1.541813 2.589531 2.546703 3.721076 3.771027 3.548414 0.000000 6.069758 2.774228 4.578235 5.648314 6.440605 2.603226 3.873622 1.538180 3.832103 2.595362 5.003148 3.274710 0.000000 10.298282 3.107381 4.646028 4.824686 5.353900 3.388946 2.605429 4.236224 3.048319 3.643243 1.539884 4.616087 5.209451 0.000000 11.308344 4.384988 4.293591 3.745629 4.936577 3.926151 2.526822 4.980682 3.298929 4.615401 1.535728 4.584625 6.338691 2.519683 0.000000 4.559163 4.234784 5.959294 6.954893 7.906214 3.933128 4.975580 2.528282 4.525174 3.128036 6.213529 4.570998 1.511205 6.332514 7.447450 0.000000 11.139942 3.193248 1.352336 2.211434 1.322366 3.352147 4.045338 4.743371 5.525119 5.743159 4.028956 2.534651 5.189201 4.981934 4.953385 6.652926 0.000000 4.023187 4.930047 7.067016 8.048012 8.918347 4.845426 5.712126 3.454447 5.013313 3.501027 6.800922 5.736857 2.535236 6.620303 8.038879 1.397636 7.687581 0.000000 4.021587 5.229877 6.395693 7.315113 8.456039 4.657109 5.656301 3.262505 5.207167 4.012632 7.050201 4.952985 2.529621 7.387056 8.157780 1.399109 7.209493 2.397979 0.000000 2.729628 6.305582 8.328082 9.265668 10.244791 6.118680 6.886667 4.647276 6.018260 4.573552 8.034039 6.949072 3.822245 7.845885 9.185268 2.434247 9.008583 1.393649 2.782245 0.000000 2.729700 6.544106 7.760076 8.629611 9.840050 5.968511 6.839343 4.504582 6.181801 4.979467 8.247380 6.310312 3.818046 8.508163 9.289786 2.435262 8.599270 2.783922 1.392289 2.420869 0.000000 12.340440 4.539965 2.093901 1.323843 1.361002 4.269178 4.224883 5.736644 5.760031 6.479327 3.942240 3.494049 6.605058 5.217874 4.186968 7.997219 2.095640 9.047806 8.443577 10.321399 9.789923 0.000000 1.761190 6.988832 8.617456 9.510260 10.645218 6.582793 7.369623 5.063122 6.527165 5.201813 8.672843 7.179421 4.308649 8.697508 9.745531 2.797974 9.398427 2.399926 2.398862 1.390423 1.391634 10.641289 0.000000 9.406971 3.316887 2.861566 2.674447 4.540876 2.151265 1.091712 3.030685 2.169451 3.237742 2.121591 2.525883 4.476813 3.476286 2.535571 5.519131 4.031579 6.401581 5.969388 7.507505 7.138324 3.801986 7.819562 0.000000 6.561141 3.302827 4.006986 4.661698 6.155190 2.145636 2.819260 1.098857 2.668906 2.140126 4.322863 2.612683 2.152588 5.010789 5.286328 2.730123 5.087041 3.832329 2.969472 4.818023 4.157556 5.871148 4.936644 3.003326 0.000000 8.591549 3.989986 5.293490 5.371007 6.783531 3.363473 2.221536 3.368424 1.090502 2.198524 2.676776 4.664510 4.686757 2.709476 3.095015 5.318750 6.190968 5.584758 6.094450 6.534308 6.978654 6.283066 7.162273 2.860853 3.732753 0.000000 7.888765 4.238540 4.884851 4.924180 6.728445 3.097356 2.183652 2.813646 1.094020 2.159723 3.388933 4.015225 4.282769 4.036159 3.727759 4.763963 6.040885 5.341479 5.169109 6.184229 6.034258 6.079837 6.483069 2.282178 2.637152 1.750991 0.000000 5.916402 4.046127 5.817444 6.368027 7.733767 3.397510 3.422752 2.198195 2.207750 1.091435 4.574577 4.616918 2.951361 4.583448 5.473299 2.925176 6.747825 3.069085 3.662313 3.886378 4.374394 7.468745 4.456240 4.055477 2.464780 2.707168 2.432476 0.000000 7.102378 2.809468 5.189005 5.855086 6.796570 2.741426 2.876040 2.156333 2.176232 1.095246 3.578830 4.236825 2.780425 3.212326 4.770645 3.406847 5.848440 3.484286 4.549681 4.646592 5.497992 6.738631 5.523729 3.853591 3.044285 2.456125 3.054977 1.767544 0.000000 10.844484 2.702128 2.777347 2.782671 3.308723 2.721892 2.153026 4.141246 3.520517 4.268282 1.099075 3.267274 5.179756 2.151710 2.122507 6.536471 3.101359 7.229771 7.361241 8.530399 8.642316 3.067218 9.151442 2.526000 4.689172 3.731116 4.250564 5.329268 4.230768 0.000000 8.572368 2.620616 2.066672 3.279947 3.959414 2.162888 3.525753 2.780141 4.500161 4.210595 4.456767 1.091216 2.961062 5.341461 5.607879 4.243882 2.713408 5.471771 4.576084 6.675166 5.955038 4.135995 6.865046 3.586806 2.886522 5.469343 4.820946 4.972096 4.589649 4.103397 0.000000 8.748001 3.364825 2.062271 2.572655 4.225807 2.183381 2.822125 2.796316 3.755836 3.968751 3.997632 1.090014 3.698357 5.212331 4.764523 4.752250 3.326158 5.991749 4.863525 7.075732 6.139480 3.805123 7.124753 2.393382 2.417003 4.762475 3.741756 4.657269 4.666328 3.880635 1.776828 0.000000 6.525856 2.968883 4.217574 5.395639 6.041147 2.817575 4.288386 2.168028 4.554097 3.521548 5.402045 2.954516 1.095117 5.791862 6.736038 2.138488 4.738252 3.331476 2.718732 4.511550 4.075145 6.301535 4.793238 4.728070 2.509604 5.487904 4.933418 3.942404 3.762632 5.379662 2.313021 3.403156 0.000000 6.542744 2.462557 4.832219 5.958248 6.442374 2.847109 4.087644 2.153531 4.102094 2.824632 4.931911 3.732623 1.091144 4.855042 6.376510 2.150647 5.213997 2.655884 3.405649 4.040082 4.572283 6.762899 4.809336 4.874628 3.050095 4.784471 4.773696 3.301474 2.568357 5.061313 3.420844 4.380307 1.752267 0.000000 9.687247 0.962678 2.711400 3.575040 3.596523 1.970975 2.620643 3.228846 3.744055 3.709410 2.469718 2.705456 3.733989 2.734887 3.942840 5.195944 2.744519 5.862786 6.171066 7.239224 7.492577 3.955619 7.943063 3.351194 4.060910 4.201884 4.628002 4.778993 3.442871 2.014098 3.062796 3.688510 3.856667 3.386515 0.000000 11.329271 3.797899 5.112495 5.195789 5.374582 4.267357 3.532384 5.249616 4.112454 4.726450 2.172200 5.341444 6.140137 1.093724 2.797307 7.320024 5.219941 7.581908 8.405940 8.825998 9.549036 5.324134 9.723098 4.280331 6.036936 3.704424 5.059576 5.663463 4.228187 2.423183 6.046233 5.998564 6.651810 5.696269 3.207285 0.000000 9.669168 2.473454 4.644236 5.119326 5.461127 3.102525 2.825557 3.794027 3.182202 3.288010 2.202468 4.438954 4.500543 1.090775 3.487309 5.633027 4.878329 5.844346 6.794947 7.113252 7.919415 5.545069 8.043909 3.848291 4.727818 3.032844 4.262600 4.240017 2.620614 2.584664 4.974605 5.167547 5.110503 3.984355 2.268143 1.770539 0.000000 10.112659 3.890776 5.488421 5.580006 6.350550 3.965107 2.963168 4.510137 2.865128 3.563951 2.186005 5.297659 5.560490 1.093351 2.723636 6.484716 5.968820 6.626305 7.522298 7.737839 8.524227 6.084643 8.606657 3.799820 5.214609 2.164188 3.783126 4.325141 3.151808 3.065594 6.059673 5.752125 6.285976 5.257665 3.696206 1.757968 1.763625 0.000000 11.003425 4.916789 5.099400 4.584327 5.970967 4.326672 2.780655 5.089611 3.008078 4.447865 2.178930 5.145542 6.518510 2.822013 1.095111 7.453909 5.888376 7.941017 8.132237 8.982824 9.153315 5.177481 9.530842 2.811301 5.323628 2.557782 3.290649 5.144631 4.668121 3.048035 6.175402 5.195464 7.046899 6.606604 4.636027 3.249182 3.793455 2.585251 0.000000 12.248750 4.978004 4.922026 4.333953 5.121455 4.767338 3.489213 5.899475 4.257682 5.494850 2.180658 5.411050 7.173943 2.715893 1.093798 8.334566 5.344236 8.860217 9.123952 10.036335 10.271357 4.465165 10.676088 3.579566 6.296360 3.905449 4.764441 6.373058 5.491149 2.487404 6.389958 5.694579 7.562884 7.090749 4.379273 2.548990 3.759769 2.954733 1.766575 0.000000 11.588719 4.739849 3.941981 3.104721 4.571115 4.078075 2.769683 5.200555 3.726009 5.078388 2.180475 4.377736 6.596169 3.477015 1.092730 7.719022 4.708435 8.464297 8.275989 9.597754 9.429773 3.583880 10.025307 2.334799 5.320314 3.758097 3.920082 5.916838 5.408738 2.440244 5.445724 4.387697 6.856862 6.773105 4.308846 3.760121 4.344769 3.766062 1.772426 1.771656 0.000000 10.875767 3.057033 2.138356 3.238220 2.150372 3.552486 4.545863 4.780446 5.911100 5.859742 4.585724 2.862173 4.904694 5.290711 5.707652 6.370291 1.079165 7.356203 6.994271 8.689507 8.381371 3.153995 9.129044 4.719898 5.242937 6.595258 6.512722 6.841061 5.844019 3.699750 2.657876 3.796479 4.363891 4.800793 2.727199 5.531479 4.968451 6.303277 6.605753 6.082429 5.600341 0.000000 4.871824 4.622972 7.090071 8.083218 8.784233 4.799107 5.604255 3.596613 4.929814 3.408494 6.486653 5.875792 2.737910 6.081745 7.778039 2.150174 7.592968 1.084763 3.384464 2.142244 3.868655 8.987878 3.379816 6.434210 4.235141 5.350649 5.452361 3.140433 3.054994 6.917604 5.664619 6.285688 3.634353 2.428441 5.494376 6.975213 5.225231 6.081076 7.700181 8.503776 8.321506 7.221991 0.000000 4.870046 5.179294 5.841469 6.725266 7.925269 4.455017 5.504580 3.262732 5.279957 4.302700 6.948268 4.422153 2.729185 7.497724 7.998827 2.152692 6.702525 3.385317 1.085610 3.867808 2.140389 7.867963 3.379181 5.645491 2.731692 6.269758 5.150467 4.126362 4.965345 7.162794 4.000128 4.198941 2.564839 3.744595 6.068691 8.499045 6.985878 7.725100 8.051991 8.990854 7.978301 6.547290 4.286884 0.000000 2.864143 6.989128 9.202675 10.134563 11.057040 6.915029 7.595857 5.485603 6.634751 5.199408 8.637662 7.859913 4.692931 8.280924 9.777765 3.416208 9.837574 2.158974 3.864823 1.082597 3.399107 11.159274 2.147983 8.288107 5.747872 7.009160 6.854119 4.471399 5.117419 9.180904 7.614535 8.036188 5.441696 4.731676 7.890038 9.220981 7.523796 8.090148 9.521282 10.575831 10.276550 9.492992 2.476177 4.950362 0.000000 2.863641 7.367944 8.277435 9.086629 10.386185 6.679489 7.521117 5.271573 6.897554 5.823915 8.988078 6.840116 4.687242 9.369179 9.952691 3.417715 9.166352 3.866488 2.158605 3.398860 1.082594 10.276959 2.148999 7.690139 4.748633 7.732386 6.614940 5.210531 6.442131 9.365604 6.471189 6.532818 4.793228 5.523578 8.299137 10.420373 8.836937 9.387681 9.806403 10.969748 9.998876 8.989150 4.951201 2.474534 4.288162 0.000000 13.262824 5.506081 3.133939 2.102043 2.152379 5.192298 4.910552 6.649755 6.398196 7.279233 4.466401 4.480115 7.609233 5.747769 4.355831 8.978266 3.137261 10.015777 9.399524 11.274711 10.724705 1.079211 11.582893 4.385263 6.735240 6.819285 6.650042 8.253358 7.555523 3.661149 5.175902 4.660551 7.343001 7.775333 4.868714 5.734143 6.225632 6.550333 5.336758 4.475881 3.626453 4.166879 9.948364 8.809244 12.103827 11.184532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5563928 0.0971870 0.0895687 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= 1.29D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.80D-07 NBFU= 656 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= 668 666 666 667 668 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37249883445 -1400.37249883432 0.000000000122 -1400.37249883 2 1.395143716608e+03 -7.434667414843e+03 2.561097665838e+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. PT1659.200S Fri Sep 3 13:23:09 2021 GINC-CIBELES2-305 PAULAPLA 03-Sep-2021 0 Wavefunction ipconazole_RSR CONF149 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3724988 RMSD=3.494e-09 Dipole=-0.190068,0.147962,-0.0619996 Quadrupole=0.9313579,-9.178384,8.2470261,-12.4784684,-1.5829384,2.585335 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9908995267 4.7967549285 -0.3430341161 0 -0.9333728945 -1.3733461529 1.4356619198 0 -1.3119513855 -3.3798353557 -0.6535089887 0 -2.35088621 -3.5513182929 -1.5117767068 0 -2.3988973506 -5.1288795904 0.1109025154 0 -0.920894223 -1.0170976227 0.0469613633 0 -2.2996864495 -0.4734477272 -0.4793200776 0 0.0511663992 0.1799692743 -0.0932861368 0 -2.1240588266 1.0704937719 -0.5801915274 0 -0.8447272183 1.3890847693 0.2021897773 0 -3.5478697954 -0.9438407344 0.3126981075 0 -0.4201449447 -2.2327342359 -0.7584369221 0 1.3283041575 0.0835968455 0.7585532534 0 -3.8001129088 -0.1904948471 1.6318210306 0 -4.7933858846 -0.8679646238 -0.5825068504 0 2.2648577506 1.2429063765 0.508334015 0 -1.3640058228 -4.32957554 0.3077903478 0 2.3140496309 2.3356064704 1.3783767786 0 3.0790446844 1.270267275 -0.6291439713 0 3.1438440845 3.4268328981 1.1275325257 0 3.9154427875 2.3501702357 -0.8988038681 0 -2.9671780706 -4.6110995458 -1.0121679257 0 3.9376095581 3.424115895 -0.0140477303 0 -2.4241309615 -0.8780018388 -1.485641883 0 0.3454428305 0.2342859458 -1.1506120117 0 -2.9910968661 1.6209592212 -0.2135488683 0 -1.9920008183 1.3584060141 -1.6273527427 0 -0.382851288 2.3348806536 -0.0865491135 0 -1.0487866361 1.4292908523 1.27750647 0 -3.4058677335 -2.0077335348 0.5491985233 0 0.5558262604 -2.5390721317 -0.378449283 0 -0.3301082871 -1.9886679879 -1.8169525509 0 1.8487169538 -0.8544851054 0.5384285295 0 1.045992033 0.0425857479 1.8117450346 0 -1.6948799466 -1.9360892732 1.609377401 0 -4.5896776588 -0.6886566074 2.2016052347 0 -2.9092798655 -0.1338504041 2.2587157539 0 -4.1390044513 0.8316525139 1.4426550956 0 -4.972289334 0.1612794927 -0.9110145649 0 -5.6837790991 -1.2026452577 -0.0425224223 0 -4.6760570085 -1.4943436319 -1.4701681105 0 -0.6359833908 -4.3974730434 1.101497302 0 1.694396072 2.337811015 2.2687335203 0 3.0648779556 0.4312849866 -1.3179517146 0 3.1760575537 4.267696928 1.8086537554 0 4.5449073701 2.3599555815 -1.7795357218 0 -3.8491572647 -5.0252585772 -1.4761532521 Gaussian 16 3-Sep-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 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_RSR/gas/CONF149/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_RSR CONF149 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 2078.1120938330 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 -0.0585602702 0.000000 8.736756 0.000000 10.328550 2.921293 0.000000 11.178466 3.929415 1.358461 0.000000 12.382786 4.243440 2.196573 2.263646 0.000000 8.300740 1.433722 2.495218 3.301033 4.369821 0.000000 8.997014 2.518687 3.074581 3.246825 4.693746 1.572767 0.000000 6.765948 2.391608 3.852810 4.658807 5.850503 1.548399 2.470321 0.000000 8.035166 3.384339 4.524414 4.720217 6.243827 2.489772 1.557169 2.400357 0.000000 6.779677 3.026605 4.867558 5.441854 6.701316 2.412387 2.459754 1.533588 1.533072 0.000000 10.309947 2.877693 3.444845 3.400061 4.344584 2.641398 1.551298 3.792207 2.623363 3.572357 0.000000 8.880635 2.411643 1.456767 2.456409 3.613706 1.541813 2.589531 2.546703 3.721076 3.771027 3.548414 0.000000 6.069758 2.774228 4.578235 5.648314 6.440605 2.603226 3.873622 1.538180 3.832103 2.595362 5.003148 3.274710 0.000000 10.298282 3.107381 4.646028 4.824686 5.353900 3.388946 2.605429 4.236224 3.048319 3.643243 1.539884 4.616087 5.209451 0.000000 11.308344 4.384988 4.293591 3.745629 4.936577 3.926151 2.526822 4.980682 3.298929 4.615401 1.535728 4.584625 6.338691 2.519683 0.000000 4.559163 4.234784 5.959294 6.954893 7.906214 3.933128 4.975580 2.528282 4.525174 3.128036 6.213529 4.570998 1.511205 6.332514 7.447450 0.000000 11.139942 3.193248 1.352336 2.211434 1.322366 3.352147 4.045338 4.743371 5.525119 5.743159 4.028956 2.534651 5.189201 4.981934 4.953385 6.652926 0.000000 4.023187 4.930047 7.067016 8.048012 8.918347 4.845426 5.712126 3.454447 5.013313 3.501027 6.800922 5.736857 2.535236 6.620303 8.038879 1.397636 7.687581 0.000000 4.021587 5.229877 6.395693 7.315113 8.456039 4.657109 5.656301 3.262505 5.207167 4.012632 7.050201 4.952985 2.529621 7.387056 8.157780 1.399109 7.209493 2.397979 0.000000 2.729628 6.305582 8.328082 9.265668 10.244791 6.118680 6.886667 4.647276 6.018260 4.573552 8.034039 6.949072 3.822245 7.845885 9.185268 2.434247 9.008583 1.393649 2.782245 0.000000 2.729700 6.544106 7.760076 8.629611 9.840050 5.968511 6.839343 4.504582 6.181801 4.979467 8.247380 6.310312 3.818046 8.508163 9.289786 2.435262 8.599270 2.783922 1.392289 2.420869 0.000000 12.340440 4.539965 2.093901 1.323843 1.361002 4.269178 4.224883 5.736644 5.760031 6.479327 3.942240 3.494049 6.605058 5.217874 4.186968 7.997219 2.095640 9.047806 8.443577 10.321399 9.789923 0.000000 1.761190 6.988832 8.617456 9.510260 10.645218 6.582793 7.369623 5.063122 6.527165 5.201813 8.672843 7.179421 4.308649 8.697508 9.745531 2.797974 9.398427 2.399926 2.398862 1.390423 1.391634 10.641289 0.000000 9.406971 3.316887 2.861566 2.674447 4.540876 2.151265 1.091712 3.030685 2.169451 3.237742 2.121591 2.525883 4.476813 3.476286 2.535571 5.519131 4.031579 6.401581 5.969388 7.507505 7.138324 3.801986 7.819562 0.000000 6.561141 3.302827 4.006986 4.661698 6.155190 2.145636 2.819260 1.098857 2.668906 2.140126 4.322863 2.612683 2.152588 5.010789 5.286328 2.730123 5.087041 3.832329 2.969472 4.818023 4.157556 5.871148 4.936644 3.003326 0.000000 8.591549 3.989986 5.293490 5.371007 6.783531 3.363473 2.221536 3.368424 1.090502 2.198524 2.676776 4.664510 4.686757 2.709476 3.095015 5.318750 6.190968 5.584758 6.094450 6.534308 6.978654 6.283066 7.162273 2.860853 3.732753 0.000000 7.888765 4.238540 4.884851 4.924180 6.728445 3.097356 2.183652 2.813646 1.094020 2.159723 3.388933 4.015225 4.282769 4.036159 3.727759 4.763963 6.040885 5.341479 5.169109 6.184229 6.034258 6.079837 6.483069 2.282178 2.637152 1.750991 0.000000 5.916402 4.046127 5.817444 6.368027 7.733767 3.397510 3.422752 2.198195 2.207750 1.091435 4.574577 4.616918 2.951361 4.583448 5.473299 2.925176 6.747825 3.069085 3.662313 3.886378 4.374394 7.468745 4.456240 4.055477 2.464780 2.707168 2.432476 0.000000 7.102378 2.809468 5.189005 5.855086 6.796570 2.741426 2.876040 2.156333 2.176232 1.095246 3.578830 4.236825 2.780425 3.212326 4.770645 3.406847 5.848440 3.484286 4.549681 4.646592 5.497992 6.738631 5.523729 3.853591 3.044285 2.456125 3.054977 1.767544 0.000000 10.844484 2.702128 2.777347 2.782671 3.308723 2.721892 2.153026 4.141246 3.520517 4.268282 1.099075 3.267274 5.179756 2.151710 2.122507 6.536471 3.101359 7.229771 7.361241 8.530399 8.642316 3.067218 9.151442 2.526000 4.689172 3.731116 4.250564 5.329268 4.230768 0.000000 8.572368 2.620616 2.066672 3.279947 3.959414 2.162888 3.525753 2.780141 4.500161 4.210595 4.456767 1.091216 2.961062 5.341461 5.607879 4.243882 2.713408 5.471771 4.576084 6.675166 5.955038 4.135995 6.865046 3.586806 2.886522 5.469343 4.820946 4.972096 4.589649 4.103397 0.000000 8.748001 3.364825 2.062271 2.572655 4.225807 2.183381 2.822125 2.796316 3.755836 3.968751 3.997632 1.090014 3.698357 5.212331 4.764523 4.752250 3.326158 5.991749 4.863525 7.075732 6.139480 3.805123 7.124753 2.393382 2.417003 4.762475 3.741756 4.657269 4.666328 3.880635 1.776828 0.000000 6.525856 2.968883 4.217574 5.395639 6.041147 2.817575 4.288386 2.168028 4.554097 3.521548 5.402045 2.954516 1.095117 5.791862 6.736038 2.138488 4.738252 3.331476 2.718732 4.511550 4.075145 6.301535 4.793238 4.728070 2.509604 5.487904 4.933418 3.942404 3.762632 5.379662 2.313021 3.403156 0.000000 6.542744 2.462557 4.832219 5.958248 6.442374 2.847109 4.087644 2.153531 4.102094 2.824632 4.931911 3.732623 1.091144 4.855042 6.376510 2.150647 5.213997 2.655884 3.405649 4.040082 4.572283 6.762899 4.809336 4.874628 3.050095 4.784471 4.773696 3.301474 2.568357 5.061313 3.420844 4.380307 1.752267 0.000000 9.687247 0.962678 2.711400 3.575040 3.596523 1.970975 2.620643 3.228846 3.744055 3.709410 2.469718 2.705456 3.733989 2.734887 3.942840 5.195944 2.744519 5.862786 6.171066 7.239224 7.492577 3.955619 7.943063 3.351194 4.060910 4.201884 4.628002 4.778993 3.442871 2.014098 3.062796 3.688510 3.856667 3.386515 0.000000 11.329271 3.797899 5.112495 5.195789 5.374582 4.267357 3.532384 5.249616 4.112454 4.726450 2.172200 5.341444 6.140137 1.093724 2.797307 7.320024 5.219941 7.581908 8.405940 8.825998 9.549036 5.324134 9.723098 4.280331 6.036936 3.704424 5.059576 5.663463 4.228187 2.423183 6.046233 5.998564 6.651810 5.696269 3.207285 0.000000 9.669168 2.473454 4.644236 5.119326 5.461127 3.102525 2.825557 3.794027 3.182202 3.288010 2.202468 4.438954 4.500543 1.090775 3.487309 5.633027 4.878329 5.844346 6.794947 7.113252 7.919415 5.545069 8.043909 3.848291 4.727818 3.032844 4.262600 4.240017 2.620614 2.584664 4.974605 5.167547 5.110503 3.984355 2.268143 1.770539 0.000000 10.112659 3.890776 5.488421 5.580006 6.350550 3.965107 2.963168 4.510137 2.865128 3.563951 2.186005 5.297659 5.560490 1.093351 2.723636 6.484716 5.968820 6.626305 7.522298 7.737839 8.524227 6.084643 8.606657 3.799820 5.214609 2.164188 3.783126 4.325141 3.151808 3.065594 6.059673 5.752125 6.285976 5.257665 3.696206 1.757968 1.763625 0.000000 11.003425 4.916789 5.099400 4.584327 5.970967 4.326672 2.780655 5.089611 3.008078 4.447865 2.178930 5.145542 6.518510 2.822013 1.095111 7.453909 5.888376 7.941017 8.132237 8.982824 9.153315 5.177481 9.530842 2.811301 5.323628 2.557782 3.290649 5.144631 4.668121 3.048035 6.175402 5.195464 7.046899 6.606604 4.636027 3.249182 3.793455 2.585251 0.000000 12.248750 4.978004 4.922026 4.333953 5.121455 4.767338 3.489213 5.899475 4.257682 5.494850 2.180658 5.411050 7.173943 2.715893 1.093798 8.334566 5.344236 8.860217 9.123952 10.036335 10.271357 4.465165 10.676088 3.579566 6.296360 3.905449 4.764441 6.373058 5.491149 2.487404 6.389958 5.694579 7.562884 7.090749 4.379273 2.548990 3.759769 2.954733 1.766575 0.000000 11.588719 4.739849 3.941981 3.104721 4.571115 4.078075 2.769683 5.200555 3.726009 5.078388 2.180475 4.377736 6.596169 3.477015 1.092730 7.719022 4.708435 8.464297 8.275989 9.597754 9.429773 3.583880 10.025307 2.334799 5.320314 3.758097 3.920082 5.916838 5.408738 2.440244 5.445724 4.387697 6.856862 6.773105 4.308846 3.760121 4.344769 3.766062 1.772426 1.771656 0.000000 10.875767 3.057033 2.138356 3.238220 2.150372 3.552486 4.545863 4.780446 5.911100 5.859742 4.585724 2.862173 4.904694 5.290711 5.707652 6.370291 1.079165 7.356203 6.994271 8.689507 8.381371 3.153995 9.129044 4.719898 5.242937 6.595258 6.512722 6.841061 5.844019 3.699750 2.657876 3.796479 4.363891 4.800793 2.727199 5.531479 4.968451 6.303277 6.605753 6.082429 5.600341 0.000000 4.871824 4.622972 7.090071 8.083218 8.784233 4.799107 5.604255 3.596613 4.929814 3.408494 6.486653 5.875792 2.737910 6.081745 7.778039 2.150174 7.592968 1.084763 3.384464 2.142244 3.868655 8.987878 3.379816 6.434210 4.235141 5.350649 5.452361 3.140433 3.054994 6.917604 5.664619 6.285688 3.634353 2.428441 5.494376 6.975213 5.225231 6.081076 7.700181 8.503776 8.321506 7.221991 0.000000 4.870046 5.179294 5.841469 6.725266 7.925269 4.455017 5.504580 3.262732 5.279957 4.302700 6.948268 4.422153 2.729185 7.497724 7.998827 2.152692 6.702525 3.385317 1.085610 3.867808 2.140389 7.867963 3.379181 5.645491 2.731692 6.269758 5.150467 4.126362 4.965345 7.162794 4.000128 4.198941 2.564839 3.744595 6.068691 8.499045 6.985878 7.725100 8.051991 8.990854 7.978301 6.547290 4.286884 0.000000 2.864143 6.989128 9.202675 10.134563 11.057040 6.915029 7.595857 5.485603 6.634751 5.199408 8.637662 7.859913 4.692931 8.280924 9.777765 3.416208 9.837574 2.158974 3.864823 1.082597 3.399107 11.159274 2.147983 8.288107 5.747872 7.009160 6.854119 4.471399 5.117419 9.180904 7.614535 8.036188 5.441696 4.731676 7.890038 9.220981 7.523796 8.090148 9.521282 10.575831 10.276550 9.492992 2.476177 4.950362 0.000000 2.863641 7.367944 8.277435 9.086629 10.386185 6.679489 7.521117 5.271573 6.897554 5.823915 8.988078 6.840116 4.687242 9.369179 9.952691 3.417715 9.166352 3.866488 2.158605 3.398860 1.082594 10.276959 2.148999 7.690139 4.748633 7.732386 6.614940 5.210531 6.442131 9.365604 6.471189 6.532818 4.793228 5.523578 8.299137 10.420373 8.836937 9.387681 9.806403 10.969748 9.998876 8.989150 4.951201 2.474534 4.288162 0.000000 13.262824 5.506081 3.133939 2.102043 2.152379 5.192298 4.910552 6.649755 6.398196 7.279233 4.466401 4.480115 7.609233 5.747769 4.355831 8.978266 3.137261 10.015777 9.399524 11.274711 10.724705 1.079211 11.582893 4.385263 6.735240 6.819285 6.650042 8.253358 7.555523 3.661149 5.175902 4.660551 7.343001 7.775333 4.868714 5.734143 6.225632 6.550333 5.336758 4.475881 3.626453 4.166879 9.948364 8.809244 12.103827 11.184532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5563928 0.0971870 0.0895687 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= 1.29D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.80D-07 NBFU= 656 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= 668 666 666 667 668 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37249883445 -1400.37249883435 0.000000000096 -1400.37249883 2 1.395143716608e+03 -7.434667414843e+03 2.561097665837e+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 5.0450 245.76 0.0074 0.000 88 90 -0.11204 88 91 0.33279 89 90 0.58782 89 91 0.16577 -1400.18709813 2 Singlet-A 5.5851 221.99 0.2020 0.000 88 90 -0.26446 89 90 -0.19532 89 91 0.60695 3 Singlet-A 5.7131 217.02 0.0033 0.000 89 92 0.53387 89 93 0.35857 89 94 0.23128 4 Singlet-A 5.8580 211.65 0.0004 0.000 89 92 0.44940 89 93 -0.40348 89 94 -0.26548 89 95 -0.13244 89 96 -0.11962 89 97 -0.13502 5 Singlet-A 6.0226 205.86 0.0079 0.000 85 92 0.65570 85 93 -0.15096 87 92 -0.12187 6 Singlet-A 6.1070 203.02 0.0067 0.000 89 93 -0.39965 89 94 0.28913 89 96 0.24336 89 97 0.39986 7 Singlet-A 6.2563 198.18 0.0023 0.000 86 90 0.14947 87 90 0.67476 8 Singlet-A 6.2794 197.45 0.0041 0.000 87 92 0.10687 89 95 0.52786 89 96 0.19615 89 97 -0.35152 9 Singlet-A 6.2962 196.92 0.1335 0.000 85 92 0.13930 86 92 0.27552 87 92 0.58538 10 Singlet-A 6.3317 195.81 0.0056 0.000 89 93 -0.14496 89 94 0.44096 89 96 -0.37799 89 97 -0.20848 89 98 -0.14202 89 99 -0.14336 89 100 0.10210 PT70699.400S Fri Sep 3 14:12:19 2021 GINC-CIBELES2-305 PAULAPLA 03-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF149 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3724988 RMSD=3.531e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9908995267 4.7967549285 -0.3430341161 0 -0.9333728945 -1.3733461529 1.4356619198 0 -1.3119513855 -3.3798353557 -0.6535089887 0 -2.35088621 -3.5513182929 -1.5117767068 0 -2.3988973506 -5.1288795904 0.1109025154 0 -0.920894223 -1.0170976227 0.0469613633 0 -2.2996864495 -0.4734477272 -0.4793200776 0 0.0511663992 0.1799692743 -0.0932861368 0 -2.1240588266 1.0704937719 -0.5801915274 0 -0.8447272183 1.3890847693 0.2021897773 0 -3.5478697954 -0.9438407344 0.3126981075 0 -0.4201449447 -2.2327342359 -0.7584369221 0 1.3283041575 0.0835968455 0.7585532534 0 -3.8001129088 -0.1904948471 1.6318210306 0 -4.7933858846 -0.8679646238 -0.5825068504 0 2.2648577506 1.2429063765 0.508334015 0 -1.3640058228 -4.32957554 0.3077903478 0 2.3140496309 2.3356064704 1.3783767786 0 3.0790446844 1.270267275 -0.6291439713 0 3.1438440845 3.4268328981 1.1275325257 0 3.9154427875 2.3501702357 -0.8988038681 0 -2.9671780706 -4.6110995458 -1.0121679257 0 3.9376095581 3.424115895 -0.0140477303 0 -2.4241309615 -0.8780018388 -1.485641883 0 0.3454428305 0.2342859458 -1.1506120117 0 -2.9910968661 1.6209592212 -0.2135488683 0 -1.9920008183 1.3584060141 -1.6273527427 0 -0.382851288 2.3348806536 -0.0865491135 0 -1.0487866361 1.4292908523 1.27750647 0 -3.4058677335 -2.0077335348 0.5491985233 0 0.5558262604 -2.5390721317 -0.378449283 0 -0.3301082871 -1.9886679879 -1.8169525509 0 1.8487169538 -0.8544851054 0.5384285295 0 1.045992033 0.0425857479 1.8117450346 0 -1.6948799466 -1.9360892732 1.609377401 0 -4.5896776588 -0.6886566074 2.2016052347 0 -2.9092798655 -0.1338504041 2.2587157539 0 -4.1390044513 0.8316525139 1.4426550956 0 -4.972289334 0.1612794927 -0.9110145649 0 -5.6837790991 -1.2026452577 -0.0425224223 0 -4.6760570085 -1.4943436319 -1.4701681105 0 -0.6359833908 -4.3974730434 1.101497302 0 1.694396072 2.337811015 2.2687335203 0 3.0648779556 0.4312849866 -1.3179517146 0 3.1760575537 4.267696928 1.8086537554 0 4.5449073701 2.3599555815 -1.7795357218 0 -3.8491572647 -5.0252585772 -1.4761532521 Gaussian 16 3-Sep-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 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_RSR/gas/CONF149/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_RSR CONF149 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 2078.1120938330 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 -0.0585602702 0.000000 8.736756 0.000000 10.328550 2.921293 0.000000 11.178466 3.929415 1.358461 0.000000 12.382786 4.243440 2.196573 2.263646 0.000000 8.300740 1.433722 2.495218 3.301033 4.369821 0.000000 8.997014 2.518687 3.074581 3.246825 4.693746 1.572767 0.000000 6.765948 2.391608 3.852810 4.658807 5.850503 1.548399 2.470321 0.000000 8.035166 3.384339 4.524414 4.720217 6.243827 2.489772 1.557169 2.400357 0.000000 6.779677 3.026605 4.867558 5.441854 6.701316 2.412387 2.459754 1.533588 1.533072 0.000000 10.309947 2.877693 3.444845 3.400061 4.344584 2.641398 1.551298 3.792207 2.623363 3.572357 0.000000 8.880635 2.411643 1.456767 2.456409 3.613706 1.541813 2.589531 2.546703 3.721076 3.771027 3.548414 0.000000 6.069758 2.774228 4.578235 5.648314 6.440605 2.603226 3.873622 1.538180 3.832103 2.595362 5.003148 3.274710 0.000000 10.298282 3.107381 4.646028 4.824686 5.353900 3.388946 2.605429 4.236224 3.048319 3.643243 1.539884 4.616087 5.209451 0.000000 11.308344 4.384988 4.293591 3.745629 4.936577 3.926151 2.526822 4.980682 3.298929 4.615401 1.535728 4.584625 6.338691 2.519683 0.000000 4.559163 4.234784 5.959294 6.954893 7.906214 3.933128 4.975580 2.528282 4.525174 3.128036 6.213529 4.570998 1.511205 6.332514 7.447450 0.000000 11.139942 3.193248 1.352336 2.211434 1.322366 3.352147 4.045338 4.743371 5.525119 5.743159 4.028956 2.534651 5.189201 4.981934 4.953385 6.652926 0.000000 4.023187 4.930047 7.067016 8.048012 8.918347 4.845426 5.712126 3.454447 5.013313 3.501027 6.800922 5.736857 2.535236 6.620303 8.038879 1.397636 7.687581 0.000000 4.021587 5.229877 6.395693 7.315113 8.456039 4.657109 5.656301 3.262505 5.207167 4.012632 7.050201 4.952985 2.529621 7.387056 8.157780 1.399109 7.209493 2.397979 0.000000 2.729628 6.305582 8.328082 9.265668 10.244791 6.118680 6.886667 4.647276 6.018260 4.573552 8.034039 6.949072 3.822245 7.845885 9.185268 2.434247 9.008583 1.393649 2.782245 0.000000 2.729700 6.544106 7.760076 8.629611 9.840050 5.968511 6.839343 4.504582 6.181801 4.979467 8.247380 6.310312 3.818046 8.508163 9.289786 2.435262 8.599270 2.783922 1.392289 2.420869 0.000000 12.340440 4.539965 2.093901 1.323843 1.361002 4.269178 4.224883 5.736644 5.760031 6.479327 3.942240 3.494049 6.605058 5.217874 4.186968 7.997219 2.095640 9.047806 8.443577 10.321399 9.789923 0.000000 1.761190 6.988832 8.617456 9.510260 10.645218 6.582793 7.369623 5.063122 6.527165 5.201813 8.672843 7.179421 4.308649 8.697508 9.745531 2.797974 9.398427 2.399926 2.398862 1.390423 1.391634 10.641289 0.000000 9.406971 3.316887 2.861566 2.674447 4.540876 2.151265 1.091712 3.030685 2.169451 3.237742 2.121591 2.525883 4.476813 3.476286 2.535571 5.519131 4.031579 6.401581 5.969388 7.507505 7.138324 3.801986 7.819562 0.000000 6.561141 3.302827 4.006986 4.661698 6.155190 2.145636 2.819260 1.098857 2.668906 2.140126 4.322863 2.612683 2.152588 5.010789 5.286328 2.730123 5.087041 3.832329 2.969472 4.818023 4.157556 5.871148 4.936644 3.003326 0.000000 8.591549 3.989986 5.293490 5.371007 6.783531 3.363473 2.221536 3.368424 1.090502 2.198524 2.676776 4.664510 4.686757 2.709476 3.095015 5.318750 6.190968 5.584758 6.094450 6.534308 6.978654 6.283066 7.162273 2.860853 3.732753 0.000000 7.888765 4.238540 4.884851 4.924180 6.728445 3.097356 2.183652 2.813646 1.094020 2.159723 3.388933 4.015225 4.282769 4.036159 3.727759 4.763963 6.040885 5.341479 5.169109 6.184229 6.034258 6.079837 6.483069 2.282178 2.637152 1.750991 0.000000 5.916402 4.046127 5.817444 6.368027 7.733767 3.397510 3.422752 2.198195 2.207750 1.091435 4.574577 4.616918 2.951361 4.583448 5.473299 2.925176 6.747825 3.069085 3.662313 3.886378 4.374394 7.468745 4.456240 4.055477 2.464780 2.707168 2.432476 0.000000 7.102378 2.809468 5.189005 5.855086 6.796570 2.741426 2.876040 2.156333 2.176232 1.095246 3.578830 4.236825 2.780425 3.212326 4.770645 3.406847 5.848440 3.484286 4.549681 4.646592 5.497992 6.738631 5.523729 3.853591 3.044285 2.456125 3.054977 1.767544 0.000000 10.844484 2.702128 2.777347 2.782671 3.308723 2.721892 2.153026 4.141246 3.520517 4.268282 1.099075 3.267274 5.179756 2.151710 2.122507 6.536471 3.101359 7.229771 7.361241 8.530399 8.642316 3.067218 9.151442 2.526000 4.689172 3.731116 4.250564 5.329268 4.230768 0.000000 8.572368 2.620616 2.066672 3.279947 3.959414 2.162888 3.525753 2.780141 4.500161 4.210595 4.456767 1.091216 2.961062 5.341461 5.607879 4.243882 2.713408 5.471771 4.576084 6.675166 5.955038 4.135995 6.865046 3.586806 2.886522 5.469343 4.820946 4.972096 4.589649 4.103397 0.000000 8.748001 3.364825 2.062271 2.572655 4.225807 2.183381 2.822125 2.796316 3.755836 3.968751 3.997632 1.090014 3.698357 5.212331 4.764523 4.752250 3.326158 5.991749 4.863525 7.075732 6.139480 3.805123 7.124753 2.393382 2.417003 4.762475 3.741756 4.657269 4.666328 3.880635 1.776828 0.000000 6.525856 2.968883 4.217574 5.395639 6.041147 2.817575 4.288386 2.168028 4.554097 3.521548 5.402045 2.954516 1.095117 5.791862 6.736038 2.138488 4.738252 3.331476 2.718732 4.511550 4.075145 6.301535 4.793238 4.728070 2.509604 5.487904 4.933418 3.942404 3.762632 5.379662 2.313021 3.403156 0.000000 6.542744 2.462557 4.832219 5.958248 6.442374 2.847109 4.087644 2.153531 4.102094 2.824632 4.931911 3.732623 1.091144 4.855042 6.376510 2.150647 5.213997 2.655884 3.405649 4.040082 4.572283 6.762899 4.809336 4.874628 3.050095 4.784471 4.773696 3.301474 2.568357 5.061313 3.420844 4.380307 1.752267 0.000000 9.687247 0.962678 2.711400 3.575040 3.596523 1.970975 2.620643 3.228846 3.744055 3.709410 2.469718 2.705456 3.733989 2.734887 3.942840 5.195944 2.744519 5.862786 6.171066 7.239224 7.492577 3.955619 7.943063 3.351194 4.060910 4.201884 4.628002 4.778993 3.442871 2.014098 3.062796 3.688510 3.856667 3.386515 0.000000 11.329271 3.797899 5.112495 5.195789 5.374582 4.267357 3.532384 5.249616 4.112454 4.726450 2.172200 5.341444 6.140137 1.093724 2.797307 7.320024 5.219941 7.581908 8.405940 8.825998 9.549036 5.324134 9.723098 4.280331 6.036936 3.704424 5.059576 5.663463 4.228187 2.423183 6.046233 5.998564 6.651810 5.696269 3.207285 0.000000 9.669168 2.473454 4.644236 5.119326 5.461127 3.102525 2.825557 3.794027 3.182202 3.288010 2.202468 4.438954 4.500543 1.090775 3.487309 5.633027 4.878329 5.844346 6.794947 7.113252 7.919415 5.545069 8.043909 3.848291 4.727818 3.032844 4.262600 4.240017 2.620614 2.584664 4.974605 5.167547 5.110503 3.984355 2.268143 1.770539 0.000000 10.112659 3.890776 5.488421 5.580006 6.350550 3.965107 2.963168 4.510137 2.865128 3.563951 2.186005 5.297659 5.560490 1.093351 2.723636 6.484716 5.968820 6.626305 7.522298 7.737839 8.524227 6.084643 8.606657 3.799820 5.214609 2.164188 3.783126 4.325141 3.151808 3.065594 6.059673 5.752125 6.285976 5.257665 3.696206 1.757968 1.763625 0.000000 11.003425 4.916789 5.099400 4.584327 5.970967 4.326672 2.780655 5.089611 3.008078 4.447865 2.178930 5.145542 6.518510 2.822013 1.095111 7.453909 5.888376 7.941017 8.132237 8.982824 9.153315 5.177481 9.530842 2.811301 5.323628 2.557782 3.290649 5.144631 4.668121 3.048035 6.175402 5.195464 7.046899 6.606604 4.636027 3.249182 3.793455 2.585251 0.000000 12.248750 4.978004 4.922026 4.333953 5.121455 4.767338 3.489213 5.899475 4.257682 5.494850 2.180658 5.411050 7.173943 2.715893 1.093798 8.334566 5.344236 8.860217 9.123952 10.036335 10.271357 4.465165 10.676088 3.579566 6.296360 3.905449 4.764441 6.373058 5.491149 2.487404 6.389958 5.694579 7.562884 7.090749 4.379273 2.548990 3.759769 2.954733 1.766575 0.000000 11.588719 4.739849 3.941981 3.104721 4.571115 4.078075 2.769683 5.200555 3.726009 5.078388 2.180475 4.377736 6.596169 3.477015 1.092730 7.719022 4.708435 8.464297 8.275989 9.597754 9.429773 3.583880 10.025307 2.334799 5.320314 3.758097 3.920082 5.916838 5.408738 2.440244 5.445724 4.387697 6.856862 6.773105 4.308846 3.760121 4.344769 3.766062 1.772426 1.771656 0.000000 10.875767 3.057033 2.138356 3.238220 2.150372 3.552486 4.545863 4.780446 5.911100 5.859742 4.585724 2.862173 4.904694 5.290711 5.707652 6.370291 1.079165 7.356203 6.994271 8.689507 8.381371 3.153995 9.129044 4.719898 5.242937 6.595258 6.512722 6.841061 5.844019 3.699750 2.657876 3.796479 4.363891 4.800793 2.727199 5.531479 4.968451 6.303277 6.605753 6.082429 5.600341 0.000000 4.871824 4.622972 7.090071 8.083218 8.784233 4.799107 5.604255 3.596613 4.929814 3.408494 6.486653 5.875792 2.737910 6.081745 7.778039 2.150174 7.592968 1.084763 3.384464 2.142244 3.868655 8.987878 3.379816 6.434210 4.235141 5.350649 5.452361 3.140433 3.054994 6.917604 5.664619 6.285688 3.634353 2.428441 5.494376 6.975213 5.225231 6.081076 7.700181 8.503776 8.321506 7.221991 0.000000 4.870046 5.179294 5.841469 6.725266 7.925269 4.455017 5.504580 3.262732 5.279957 4.302700 6.948268 4.422153 2.729185 7.497724 7.998827 2.152692 6.702525 3.385317 1.085610 3.867808 2.140389 7.867963 3.379181 5.645491 2.731692 6.269758 5.150467 4.126362 4.965345 7.162794 4.000128 4.198941 2.564839 3.744595 6.068691 8.499045 6.985878 7.725100 8.051991 8.990854 7.978301 6.547290 4.286884 0.000000 2.864143 6.989128 9.202675 10.134563 11.057040 6.915029 7.595857 5.485603 6.634751 5.199408 8.637662 7.859913 4.692931 8.280924 9.777765 3.416208 9.837574 2.158974 3.864823 1.082597 3.399107 11.159274 2.147983 8.288107 5.747872 7.009160 6.854119 4.471399 5.117419 9.180904 7.614535 8.036188 5.441696 4.731676 7.890038 9.220981 7.523796 8.090148 9.521282 10.575831 10.276550 9.492992 2.476177 4.950362 0.000000 2.863641 7.367944 8.277435 9.086629 10.386185 6.679489 7.521117 5.271573 6.897554 5.823915 8.988078 6.840116 4.687242 9.369179 9.952691 3.417715 9.166352 3.866488 2.158605 3.398860 1.082594 10.276959 2.148999 7.690139 4.748633 7.732386 6.614940 5.210531 6.442131 9.365604 6.471189 6.532818 4.793228 5.523578 8.299137 10.420373 8.836937 9.387681 9.806403 10.969748 9.998876 8.989150 4.951201 2.474534 4.288162 0.000000 13.262824 5.506081 3.133939 2.102043 2.152379 5.192298 4.910552 6.649755 6.398196 7.279233 4.466401 4.480115 7.609233 5.747769 4.355831 8.978266 3.137261 10.015777 9.399524 11.274711 10.724705 1.079211 11.582893 4.385263 6.735240 6.819285 6.650042 8.253358 7.555523 3.661149 5.175902 4.660551 7.343001 7.775333 4.868714 5.734143 6.225632 6.550333 5.336758 4.475881 3.626453 4.166879 9.948364 8.809244 12.103827 11.184532 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5563928 0.0971870 0.0895687 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= 1.11D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 9.11D-07 NBFU= 1118 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= 1228 1222 1222 1222 1228 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37870545988 -1400.43826846590 -0.059563006025 -1400.43812491841 0.000143547488 -1400.43858979224 -0.000464873830 -1400.43861491523 -0.000025122986 -1400.43862121572 -0.000006300488 -1400.43862188365 -0.000000667932 -1400.43862192818 -0.000000044531 -1400.43862193876 -0.000000010586 -1400.43862193889 -0.000000000127 -1400.43862193957 -0.000000000677 -1400.43862193938 0.000000000191 -1400.43862194 12 1.394861376446e+03 -7.434767690608e+03 2.561414158660e+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. PT52892.300S Fri Sep 3 14:49:07 2021 GINC-CIBELES2-305 PAULAPLA 03-Sep-2021 0 Single Point ipconazole_RSR CONF149 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4386219 RMSD=4.479e-09 Dipole=-0.1770592,0.1329263,-0.0449451 Quadrupole=0.8673327,-9.0484883,8.1811555,-12.3680098,-1.451818,2.4555356 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9908995267 4.7967549285 -0.3430341161 0 -0.9333728945 -1.3733461529 1.4356619198 0 -1.3119513855 -3.3798353557 -0.6535089887 0 -2.35088621 -3.5513182929 -1.5117767068 0 -2.3988973506 -5.1288795904 0.1109025154 0 -0.920894223 -1.0170976227 0.0469613633 0 -2.2996864495 -0.4734477272 -0.4793200776 0 0.0511663992 0.1799692743 -0.0932861368 0 -2.1240588266 1.0704937719 -0.5801915274 0 -0.8447272183 1.3890847693 0.2021897773 0 -3.5478697954 -0.9438407344 0.3126981075 0 -0.4201449447 -2.2327342359 -0.7584369221 0 1.3283041575 0.0835968455 0.7585532534 0 -3.8001129088 -0.1904948471 1.6318210306 0 -4.7933858846 -0.8679646238 -0.5825068504 0 2.2648577506 1.2429063765 0.508334015 0 -1.3640058228 -4.32957554 0.3077903478 0 2.3140496309 2.3356064704 1.3783767786 0 3.0790446844 1.270267275 -0.6291439713 0 3.1438440845 3.4268328981 1.1275325257 0 3.9154427875 2.3501702357 -0.8988038681 0 -2.9671780706 -4.6110995458 -1.0121679257 0 3.9376095581 3.424115895 -0.0140477303 0 -2.4241309615 -0.8780018388 -1.485641883 0 0.3454428305 0.2342859458 -1.1506120117 0 -2.9910968661 1.6209592212 -0.2135488683 0 -1.9920008183 1.3584060141 -1.6273527427 0 -0.382851288 2.3348806536 -0.0865491135 0 -1.0487866361 1.4292908523 1.27750647 0 -3.4058677335 -2.0077335348 0.5491985233 0 0.5558262604 -2.5390721317 -0.378449283 0 -0.3301082871 -1.9886679879 -1.8169525509 0 1.8487169538 -0.8544851054 0.5384285295 0 1.045992033 0.0425857479 1.8117450346 0 -1.6948799466 -1.9360892732 1.609377401 0 -4.5896776588 -0.6886566074 2.2016052347 0 -2.9092798655 -0.1338504041 2.2587157539 0 -4.1390044513 0.8316525139 1.4426550956 0 -4.972289334 0.1612794927 -0.9110145649 0 -5.6837790991 -1.2026452577 -0.0425224223 0 -4.6760570085 -1.4943436319 -1.4701681105 0 -0.6359833908 -4.3974730434 1.101497302 0 1.694396072 2.337811015 2.2687335203 0 3.0648779556 0.4312849866 -1.3179517146 0 3.1760575537 4.267696928 1.8086537554 0 4.5449073701 2.3599555815 -1.7795357218 0 -3.8491572647 -5.0252585772 -1.4761532521