Gaussian 16 GINC-CIBELES2-300 PAULAPLA Optimization ipconazole_RRR CONF1 gas EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615764/Gau-2818.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615764/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF1/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RRR CONF1 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 1.729 1.4002 0.9685 1.3363 1.447 1.3372 1.3134 1.3107 1.3441 1.5701 1.5385 1.5425 1.5444 1.5371 1.0956 1.5206 1.5283 1.0977 1.527 1.0918 1.0903 1.0962 1.0902 1.5265 1.5277 1.0949 1.0918 1.0909 1.5027 1.0943 1.0934 1.0915 1.0875 1.0918 1.0917 1.0924 1.0911 1.39 1.392 1.0793 1.3866 1.0835 1.3849 1.0838 1.3845 1.0813 1.3861 1.0813 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 108.6681 120.9573 109.191 129.8399 103.1073 102.7205 116.1366 107.8572 108.9326 103.9748 109.7072 110.0449 105.6566 115.6616 108.0941 114.4959 107.4972 105.0579 104.1044 116.1292 105.0924 115.6891 107.4787 107.5876 106.1035 110.7228 112.248 108.7805 112.6803 106.3196 102.9745 110.6089 112.691 111.2984 112.87 106.4981 115.0708 109.6247 107.1101 110.0204 107.6396 107.0171 112.3112 108.4374 106.7667 110.039 111.1701 107.9495 111.5498 110.4391 109.1373 109.0106 109.6863 106.9053 109.8824 112.2096 112.0555 107.5187 106.5887 108.3293 111.706 111.578 110.9816 107.6483 107.5131 107.1913 121.4734 120.4597 118.0321 110.4767 123.0963 126.4269 121.443 119.5957 118.9612 121.4024 119.4902 119.1071 119.2541 120.5009 120.2449 119.2921 120.4987 120.209 114.5038 121.8777 123.6185 119.7273 119.6968 120.5758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74.4747 -169.3767 -49.9567 178.8849 0.0209 -50.6741 71.1447 -172.7694 127.9285 -110.2527 5.8332 -0.1884 179.9079 -178.9197 1.1767 0.1533 -179.9073 0.2618 -179.8384 -0.2624 179.7994 131.8878 4.1262 -113.2735 13.5868 -114.1749 128.4254 -104.0799 128.1584 10.7587 -158.2686 73.3354 -45.4067 -34.4131 -162.8091 78.4488 83.0196 -45.3764 -164.1185 69.7466 -51.1551 -170.6952 -58.3907 -179.2923 61.1675 -172.2036 66.8947 -52.6454 12.0352 -105.8365 135.52 140.4924 22.6207 -96.0228 -103.2134 138.9149 20.2714 65.9622 -169.4212 -53.6449 -57.2626 67.354 -176.8697 -174.9553 -50.3387 65.4376 42.1591 -76.8448 164.0712 170.8236 51.8197 -67.2643 -68.9771 172.019 52.935 -169.4921 69.1134 -48.1321 68.0173 -53.3772 -170.6227 -52.1228 -173.5173 69.2373 -33.3465 85.1764 -155.1376 85.809 -155.6681 -35.9821 -156.5597 -38.0368 81.6492 -176.2696 -56.7048 65.4303 59.3213 178.886 -58.9789 -56.9558 62.6089 -175.2559 56.5006 -64.0522 176.4707 -176.0017 63.4454 -56.0317 -59.3347 -179.8875 60.6354 -98.8168 78.9953 23.4036 -158.7843 140.1426 -42.0453 177.6878 -2.3589 -0.1757 179.7777 -177.7763 2.3944 0.1097 -179.7197 0.0582 179.9423 -179.8954 -0.0113 0.0721 -179.7562 179.9022 0.0738 179.9766 0.1302 0.0922 -179.7541 179.9594 -0.1942 -0.2117 179.6347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2090.0926459466 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= 1.04D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.72D-07 NBFU= 656 Berny optimization. local minimum Step number 37 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00186 0.00271 0.00363 0.00410 0.00432 0.00642 0.00866 0.00895 0.01551 0.01604 0.01939 0.02098 0.02217 0.02239 0.02247 0.02264 0.02277 0.02281 0.02282 0.02287 0.02417 0.02579 0.02633 0.03582 0.03792 0.04010 0.04094 0.04235 0.04424 0.04773 0.04909 0.05095 0.05166 0.05310 0.05388 0.05461 0.05478 0.05487 0.05572 0.05632 0.05766 0.05906 0.06311 0.06420 0.06607 0.06847 0.07198 0.07318 0.08184 0.08750 0.09286 0.09642 0.10044 0.11388 0.12892 0.13001 0.15061 0.15452 0.15742 0.15837 0.15963 0.15986 0.15998 0.16000 0.16012 0.16021 0.16055 0.16139 0.16214 0.16311 0.17390 0.17644 0.19293 0.19629 0.20193 0.20501 0.22000 0.22191 0.23337 0.24099 0.24877 0.24993 0.25022 0.25353 0.26838 0.27191 0.28758 0.28928 0.29498 0.29762 0.29933 0.30452 0.31065 0.32134 0.32990 0.33887 0.34048 0.34239 0.34351 0.34375 0.34435 0.34499 0.34583 0.34625 0.34634 0.34694 0.34721 0.34748 0.34818 0.34908 0.35068 0.35398 0.35544 0.35568 0.35719 0.35841 0.35851 0.36100 0.36349 0.37210 0.43215 0.43257 0.43562 0.46754 0.46928 0.47820 0.48007 0.50397 0.51708 0.52938 0.54389 0.54925 0.59880 0.68087 -1.75628203e-10 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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1.96303 1.93599 1.98173 1.86995 1.99544 1.92455 1.86186 1.92730 1.87607 1.87284 1.95440 1.88498 1.86735 1.91656 1.93569 1.90312 1.95448 1.92391 1.89466 1.90509 1.91066 1.87323 1.91822 1.94451 1.94498 1.88768 1.86798 1.89798 1.94653 1.93809 1.93403 1.88485 1.88139 1.87622 2.12009 2.10003 2.06245 1.92983 2.14476 2.20858 2.11855 2.08760 2.07703 2.11799 2.08513 2.08006 2.07764 2.10952 2.09603 2.07822 2.10951 2.09545 2.00126 2.12490 2.15703 2.08616 2.08551 2.11151 1.37231 -2.88990 -0.79058 3.08532 0.00444 -1.02265 1.08967 3.13619 2.04385 -2.12702 -0.08049 -0.00720 3.13963 -3.08042 0.06640 -0.00041 3.13885 0.00646 -3.14060 -0.00375 3.14023 2.07694 -0.19254 -2.23586 0.03396 -2.23551 2.00435 -2.05687 1.95684 -0.08649 -2.61766 1.40187 -0.65304 -0.47137 -2.73503 1.49326 1.60080 -0.66285 -2.71776 1.21966 -0.87429 -2.97890 -1.00123 -3.09518 1.08339 -3.01640 1.17283 -0.93178 0.41431 -1.62707 2.56577 2.68008 0.63870 -1.45165 -1.55557 2.68625 0.59589 1.26219 -2.83726 -0.80901 -0.91432 1.26941 -2.98553 -2.96993 -0.78620 1.24205 0.73395 -1.32815 2.86730 2.99846 0.93637 -1.15136 -1.18558 3.03551 0.94778 -2.94909 1.20955 -0.83762 1.17201 -0.95253 -2.99970 -0.92800 -3.05254 1.18348 -0.70871 1.34701 -2.82930 1.35619 -2.87128 -0.76440 -2.84721 -0.79148 1.31539 -2.98386 -0.89181 1.23153 1.11704 -3.07409 -0.95075 -0.92072 1.17134 -2.98851 1.00632 -1.09687 3.10236 -3.05482 1.12518 -0.95877 -1.01505 -3.11824 1.08099 -1.75508 1.34801 0.38023 -2.79987 2.42591 -0.75419 3.10306 -0.03882 -0.00083 3.14048 -3.10380 0.03942 0.00054 -3.13943 -0.00070 3.13959 3.14117 -0.00172 0.00128 -3.13708 3.14125 0.00289 3.14143 0.00258 0.00112 -3.13772 3.14147 -0.00287 -0.00332 3.13552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000397 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.001603e-10 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 1.4239 0.9707 1.3593 1.4597 1.3485 1.3253 1.3229 1.3575 1.5839 1.5487 1.5467 1.5477 1.545 1.0959 1.5309 1.5367 1.0966 1.5333 1.093 1.092 1.0984 1.0915 1.5364 1.5366 1.0957 1.0905 1.091 1.5115 1.095 1.0946 1.094 1.09 1.0941 1.0943 1.0949 1.0938 1.3971 1.3993 1.0793 1.394 1.0851 1.3919 1.0853 1.3901 1.0826 1.3919 1.0826 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.7366 120.6303 109.0967 130.1607 102.8484 102.819 115.5899 106.7762 108.4501 104.5409 109.9249 111.5083 105.5306 115.8187 106.4413 116.1831 106.4834 105.6453 104.5891 116.3318 103.8782 116.2492 107.4636 107.3709 104.5187 110.7337 112.2316 108.7688 113.3739 107.2097 102.3771 110.4099 112.4736 110.9239 113.5446 107.1398 114.3304 110.2684 106.6767 110.4262 107.4906 107.306 111.9788 108.0017 106.991 109.8108 110.9073 109.0409 111.983 110.2317 108.5559 109.154 109.4728 107.3282 109.906 111.4119 111.4395 108.156 107.0272 108.7463 111.5283 111.0447 110.8119 107.9941 107.7959 107.4997 121.4719 120.3231 118.1695 110.5709 122.8861 126.5422 121.384 119.6106 119.0053 121.3521 119.4694 119.1784 119.0402 120.8664 120.0934 119.0732 120.8661 120.0605 114.6634 121.7475 123.5889 119.5281 119.4909 120.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 78.6269 -165.5799 -45.2977 176.7768 0.2548 -58.592 62.4347 179.6918 117.1062 -121.8671 -4.61 -0.4126 179.8872 -176.4961 3.8037 -0.0233 179.8428 0.3702 -179.9431 -0.2148 179.9218 119.0047 -11.0262 -128.0998 1.9505 -128.0804 114.8461 -117.8451 112.124 -4.9495 -149.9838 80.3184 -37.4189 -27.0105 -156.7083 85.5543 91.7162 -37.9816 -155.719 69.8814 -50.0934 -170.6786 -57.366 -177.3408 62.0741 -172.8268 67.1984 -53.3868 23.7336 -93.229 147.0031 153.5521 36.5895 -83.1784 -89.1324 153.905 34.137 72.3164 -162.5647 -46.3547 -52.3884 72.7306 -171.0595 -170.1665 -45.0476 71.1624 42.0523 -76.097 164.285 171.7992 53.6499 -65.9681 -67.9288 173.9219 54.3039 -168.9703 69.3023 -47.9916 67.1521 -54.5753 -171.8692 -53.1696 -174.8971 67.8091 -40.6036 77.1806 -162.1046 77.7066 -164.5093 -43.7945 -163.1306 -45.3464 75.3683 -170.9649 -51.0989 70.5595 63.9995 -176.1345 -54.4761 -52.7557 67.1103 -171.2312 57.6569 -62.8472 177.7512 -175.0286 64.4673 -54.9343 -58.1591 -178.6631 61.9353 -100.5546 77.2387 21.7893 -160.4174 138.9986 -43.208 177.7918 -2.2244 -0.0475 179.9362 -177.8344 2.2587 0.0307 -179.8762 -0.0402 179.8853 179.976 -0.0986 0.0733 -179.7417 179.9805 0.1655 179.9904 0.1478 0.0644 -179.7782 179.9932 -0.1642 -0.1903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0573859843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.551483 0.000000 10.321505 2.966792 0.000000 10.959866 2.810159 1.336264 0.000000 12.459871 4.856278 2.175325 2.235183 0.000000 8.213562 1.400224 2.483564 2.945406 4.516169 0.000000 8.903892 2.522456 2.962123 3.415503 4.491452 1.570103 0.000000 6.698899 2.376742 3.817777 4.428067 5.912638 1.538529 2.449293 0.000000 7.998415 3.614818 4.170176 4.859652 5.730196 2.481740 1.544358 2.384636 0.000000 6.793643 3.615387 4.290620 5.150058 6.164345 2.412345 2.454585 1.520572 1.526999 0.000000 9.715916 2.857062 3.818328 3.756036 4.955691 2.630282 1.537147 3.555435 2.591608 3.750052 0.000000 8.887616 2.396160 1.447043 2.422571 3.589333 1.542525 2.545196 2.524546 3.414104 3.114173 3.756318 0.000000 6.019445 3.095926 4.366624 5.015061 6.532568 2.602647 3.861413 1.528290 3.812793 2.581192 4.986946 2.949304 0.000000 9.072256 3.105020 5.009463 4.842031 6.352091 3.243865 2.584892 3.694260 3.124416 4.077080 1.526519 4.673885 5.070205 0.000000 10.725713 4.353327 4.679567 4.687135 5.306476 3.940997 2.504851 4.785700 3.118924 4.569836 1.527749 4.838179 6.272894 2.502222 0.000000 4.517405 4.333105 5.845770 6.492077 8.004459 3.906868 4.942742 2.506197 4.512223 3.146702 5.980265 4.415765 1.502737 5.779868 7.202648 0.000000 11.307829 4.266750 1.337157 2.179058 1.310670 3.638653 3.729989 4.885884 4.796667 5.041902 4.563803 2.522125 5.449210 5.933223 5.058333 6.890298 0.000000 3.984226 5.520547 6.595331 7.428139 8.681094 4.851927 5.706721 3.424306 4.998184 3.509924 6.889698 5.151156 2.524214 6.791503 7.956118 1.390046 7.470970 0.000000 3.983737 4.659189 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4.744049 3.632705 4.643547 4.805432 5.614289 6.202148 5.667928 2.851519 3.053972 3.058707 2.485106 0.000000 6.001839 4.429266 5.500580 6.359946 7.346920 3.411935 3.414183 2.193734 2.208998 1.091526 4.673866 4.282447 2.947814 4.855753 5.438529 2.965130 6.210601 3.106777 3.726599 3.947091 4.454824 7.360844 4.535536 3.910671 2.462926 2.442211 2.696589 1.761975 0.000000 10.657530 2.663680 3.036957 2.747340 3.766109 2.750932 2.135252 4.097772 3.517728 4.501682 1.095679 3.453757 5.345067 2.138483 2.136163 6.567120 3.624706 7.553521 6.983711 8.732913 8.238733 3.215563 9.023867 2.478711 4.175640 3.732936 4.040910 4.911710 5.435616 0.000000 8.738560 2.588649 2.074555 2.741760 4.183458 2.173631 3.514850 2.855440 4.421603 3.862680 4.521867 1.090519 2.699864 5.336152 5.706379 4.191241 3.221171 5.050015 5.052309 6.411191 6.411077 3.889023 6.979780 3.536602 3.641550 5.104087 5.178338 3.719480 4.762087 4.225280 0.000000 8.841610 3.357993 2.061988 3.317151 3.922133 2.187899 2.822056 2.762662 3.497749 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3.255649 7.840340 3.378088 3.331347 4.395232 5.028404 4.762799 5.258728 2.344355 2.632176 3.512215 4.366687 3.520941 0.000000 10.640882 3.782865 5.361691 4.965879 6.135501 4.218951 3.518542 5.015903 4.164186 5.345029 2.168461 5.437303 6.390553 1.094034 2.794989 7.238711 6.033978 8.291439 7.251669 9.222268 8.289657 5.473133 9.208454 4.279155 4.557882 3.699951 4.692628 6.115227 5.946151 2.420496 6.091410 6.107414 7.040419 6.399352 3.825594 0.000000 9.003352 2.437726 4.750057 4.531818 6.118744 2.977609 2.797706 3.490212 3.306473 4.099859 2.184398 4.402216 4.774467 1.090009 3.481824 5.543841 5.712766 6.667052 5.499355 7.584828 6.570706 5.421402 7.529091 3.816414 2.884381 2.814921 4.163759 4.980508 4.649058 2.534000 4.900197 5.107148 5.541908 4.761599 2.858944 1.768676 0.000000 9.393498 3.888004 5.570631 5.587452 6.673951 3.867726 2.946982 4.202267 2.918390 4.160377 2.187850 5.271833 5.683842 1.094118 2.742330 6.306479 6.243666 7.185433 6.368438 8.007945 7.275693 6.256859 8.036248 3.834201 3.699647 2.180807 3.393097 5.030864 4.561656 3.060417 6.006998 5.705225 6.346314 5.964118 4.295739 1.759270 1.775320 0.000000 11.630995 4.757453 4.032562 4.314276 3.993519 4.154792 2.770543 5.243127 3.609323 4.896681 2.189229 4.554137 6.593349 3.486034 1.094343 7.733306 3.828589 8.384291 8.395134 9.539382 9.547498 4.244971 10.059036 2.368111 5.549470 4.056586 3.403647 5.012524 5.770239 2.476501 5.592246 4.687705 6.675615 6.920846 4.590081 3.771465 4.339501 3.780904 0.000000 10.814869 4.947671 5.147392 5.460005 5.612276 4.355399 2.805224 5.027713 2.941509 4.457249 2.183631 5.230643 6.528708 2.816037 1.094940 7.395020 5.245541 8.003494 7.894478 8.985071 8.885965 5.693872 9.379031 2.921957 5.080784 2.989686 2.630385 4.848115 5.078059 3.060085 6.245232 5.337384 6.800688 6.986652 5.081273 3.225102 3.794142 2.591113 1.771100 0.000000 11.967209 4.969931 5.104020 4.992357 5.143742 4.791641 3.487288 5.823547 4.218484 5.658003 2.179837 5.565589 7.275638 2.735967 1.093786 8.305546 5.185216 9.112956 8.699940 10.168848 9.795577 4.991692 10.468983 3.607052 5.799701 4.212770 4.195178 6.072788 6.407361 2.490146 6.499571 5.935847 7.597626 7.492260 4.811065 2.560875 3.765096 3.003019 1.767940 1.765083 0.000000 11.340682 4.900855 2.136276 3.234198 2.148304 3.986660 3.865294 5.058028 4.881045 5.029493 4.610328 2.884268 5.578387 6.080803 4.823976 6.968464 1.079256 7.409534 8.051434 8.772456 9.324070 3.152414 9.630608 2.913969 5.957731 5.870055 4.932552 4.441557 6.060547 4.333938 3.608190 2.548831 5.046890 5.794983 4.589590 6.671206 6.306134 6.642271 4.042698 5.389378 5.613805 0.000000 4.870822 5.806980 6.389581 7.383315 8.395487 4.903355 5.662279 3.617921 5.005499 3.476464 7.119217 4.974111 2.744570 7.479875 8.060692 2.151156 7.121426 1.085089 3.386340 2.141833 3.868476 8.468652 3.379069 5.881616 4.206867 5.465760 5.475878 3.209530 3.147989 7.561992 4.870373 4.475562 2.413367 3.642722 6.556160 8.550213 7.018976 7.445329 8.155104 7.909838 9.075804 6.836302 0.000000 4.871976 4.099895 6.470067 6.716054 8.620379 4.336960 5.460285 3.231121 5.224704 4.318608 6.243079 5.205173 2.720599 5.822551 7.639347 2.151786 7.712060 3.385219 1.085275 3.869251 2.142008 8.028263 3.380812 6.296649 2.668721 5.015473 6.228836 5.023240 4.179837 6.507154 4.870847 5.606912 3.736127 2.557399 4.971043 6.648128 4.884202 5.968756 8.172660 7.709825 8.317883 8.026291 4.287302 0.000000 2.863626 7.696691 8.756413 9.659024 10.804494 6.976534 7.645811 5.497248 6.703993 5.282619 8.985931 7.313453 4.696091 9.037739 9.914847 3.415956 9.545278 2.159524 3.866550 1.082572 3.399494 10.803868 2.147935 8.024938 5.696792 6.859752 7.124869 5.285743 4.524180 9.551272 7.170343 6.900468 4.714680 5.446923 8.554453 10.095950 8.507496 8.805647 10.162652 9.600679 10.884555 9.272430 2.475602 4.951789 0.000000 2.863942 6.506325 8.815997 9.159632 10.980988 6.591456 7.498473 5.251382 6.870393 5.872181 8.310038 7.473132 4.682274 7.723240 9.576675 3.416151 9.994519 3.865970 2.157667 3.398980 1.082571 10.462909 2.149205 8.335004 4.677886 6.507830 7.719953 6.548615 5.295317 8.740800 7.170987 7.683400 5.510487 4.789363 7.410304 8.546027 6.853928 7.599246 10.178009 9.437922 10.262326 10.182511 4.951000 2.476487 4.288365 0.000000 13.120568 4.701935 3.138464 2.103767 2.151317 4.995765 5.120210 6.525554 6.664079 7.206707 4.700935 4.480729 7.165719 5.703885 5.177857 8.640045 3.137645 9.621461 9.209890 10.956651 10.591758 1.079077 11.381929 4.835672 6.910000 7.174867 7.098099 7.205666 8.272961 3.663657 4.782969 5.198822 7.149108 6.799389 3.776919 5.661628 5.820283 6.702393 4.793782 6.238687 5.256707 4.165673 9.451079 8.683939 11.749327 11.142184 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496158 0.0972881 0.0910224 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= 663 663 663 663 663 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 2075.5688300656 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 -0.0571119201 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.9962874402 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 -0.0566266029 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.2260751056 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 -0.0572217824 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.0860675956 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 -0.0572327185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.6410206810 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 -0.0571599567 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.9599330621 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 -0.0571838647 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.8334489149 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 -0.0571720373 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.8955505813 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 -0.0571793279 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.9960423727 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 -0.0571907742 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.9615800227 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 -0.0571904877 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.9566051141 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 -0.0571923824 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.9430302387 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 -0.0571930645 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.9131736706 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 -0.0571949388 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.8692930254 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 -0.0572008273 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.8380859021 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 -0.0572078472 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.7211216961 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 -0.0572084629 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2050.9309161079 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 -0.0554259186 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2050.3200032438 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 -0.0554651831 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.8297281806 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 -0.0572073488 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2074.5580673540 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 -0.0570707983 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2080.5867543285 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 -0.0573670574 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2072.7947419016 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 -0.0571949353 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.8127982612 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 -0.0572071349 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2080.3847170583 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 -0.0573765068 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.2540265287 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 -0.0573872640 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.2090900987 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 -0.0574265689 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.3632544403 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 -0.0573522344 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.6914279283 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 -0.0574739557 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.8661657223 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 -0.0575351571 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.5925433993 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 -0.0574235166 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.6683106975 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 -0.0574966409 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7061423903 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 -0.0574935746 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7510371118 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 -0.0575213803 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7409207486 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 -0.0575150265 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7240019549 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 -0.0575086087 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7280224369 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 -0.0575105685 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.25D-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= 666 666 666 666 666 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.70136782082 -1399.20108873784 0.500279082982 -1400.34654108775 -1.145452349915 -1400.35405836513 -0.007517277382 -1400.37138821456 -0.017329849422 -1400.37221288529 -0.000824670734 -1400.37229679648 -0.000083911190 -1400.37230600748 -0.000009210996 -1400.37230642739 -0.000000419911 -1400.37230652888 -0.000000101494 -1400.37230653461 -0.000000005728 -1400.37230653580 -0.000000001189 -1400.37230653598 -0.000000000183 -1400.37230653587 0.000000000115 -1400.37230653605 -0.000000000180 -1400.37230654 15 1.395751880251e+03 -7.459156658191e+03 2.572997211442e+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. 2.02265101e-01 -2.68934466e-01 6.52947122e-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 0.014169762 -0.003936115 0.000644817 0.000341905 -0.001739307 -0.012338757 0.010508506 0.001034093 0.005529702 0.003587773 -0.004922439 -0.018374703 -0.014155783 0.002615705 0.006124310 0.002533292 0.001401664 0.008829584 -0.004290018 -0.000489793 0.002437527 0.002483083 -0.000909494 -0.002008206 0.000792200 -0.004270175 0.004194823 0.003413530 -0.000415588 0.004271255 -0.002520607 0.000180433 -0.001236153 0.005963814 0.004615159 0.002656173 -0.000428092 0.003789137 -0.001205076 0.002723690 -0.001970741 -0.003661683 -0.003035754 -0.002612573 0.002199788 -0.001441735 0.001674702 -0.000575359 0.004672417 0.003589215 0.016162932 -0.001933098 0.002480249 0.004291331 -0.002690839 -0.001191081 -0.004544327 0.001937120 0.001610817 0.004925095 0.001319933 -0.002505545 -0.004726194 -0.014263040 -0.001176712 -0.009976305 -0.006089219 0.001590734 -0.000281235 0.000266179 0.000951421 -0.000968343 -0.001161827 0.000706293 -0.000703934 -0.000153456 -0.000253738 -0.000434498 -0.000636551 -0.000213482 0.001064894 -0.000162928 0.000865054 0.000395636 0.001076182 -0.000036589 -0.000059160 0.000324310 0.001331819 -0.000875163 -0.000344667 -0.001040654 -0.001429940 -0.000140163 -0.000683512 0.000238829 -0.000324162 0.000009380 0.000751372 -0.000846666 -0.000444923 -0.000898640 -0.001929798 0.001101895 -0.000512062 -0.001248923 -0.001160786 -0.000973022 0.000698012 0.002173807 -0.000452697 0.000727207 -0.000751712 0.001128143 -0.001159261 0.001232930 0.001093955 0.001393860 -0.000628190 0.000910239 -0.000826967 -0.001251132 -0.001284567 0.000495100 -0.000075273 0.000064669 -0.000549159 0.000533346 0.000931495 -0.000724119 -0.000226090 -0.000906724 0.001047648 0.000015268 0.000687929 0.000947934 -0.000513686 -0.000607166 -0.000366623 -0.000083791 -0.000500589 0.018374703 0.004013193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37548884240 -1400.37549017539 -0.000001332990 -1400.37549015465 0.000000020739 -1400.37549020252 -0.000000047866 -1400.37549020285 -0.000000000334 -1400.37549020298 -0.000000000130 -1400.37549020291 0.000000000073 -1400.37549020315 -0.000000000240 -1400.37549020 8 1.395143993768e+03 -7.431952269304e+03 2.559762273465e+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) PT384924.400S Mon Aug 30 14:21:46 2021 2.18018515e-01 -2.75727413e-01 7.33728490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3754902 4.758E-9 7.462E-7 -16.3958697,6.1228198,10.2730499,2.3881741,1.7859946,2.795849 C01 [X(C18H24Cl1N3O1)] -0.2213669 0.2658299 0.7363738 0.000000938 0.000000582 0.000000022 0.000000792 0.000001454 -0.000000692 0.000000753 -0.000000316 0.000000903 -0.000002367 -0.000000019 -0.000000625 -0.000000222 -0.000000642 0.000002274 0.000000783 0.000000485 -0.000001726 -0.000000860 -0.000001647 0.000002091 -0.000000625 -0.000001136 0.000000007 0.000000477 -0.000001318 -0.000000532 -0.000000796 0.000000612 0.000001050 -0.000000167 -0.000000075 -0.000000109 0.000000199 0.000000959 0.000000368 -0.000000433 0.000001415 0.000000153 0.000001305 -0.000000648 -0.000000420 -0.000000440 -0.000000873 0.000000378 0.000000684 0.000000776 0.000001155 -0.000002421 -0.000000264 -0.000001922 -0.000001342 0.000000555 -0.000000376 0.000000186 0.000000236 -0.000000244 0.000000952 0.000000036 -0.000000335 -0.000000452 0.000000714 -0.000000295 0.000002213 -0.000001010 -0.000000618 -0.000000621 0.000001109 0.000000984 0.000000321 -0.000000825 -0.000000172 -0.000000456 0.000000054 -0.000000531 0.000000597 0.000000770 -0.000000008 -0.000000290 -0.000000473 -0.000000289 0.000000401 -0.000000438 -0.000000415 -0.000000094 -0.000000381 -0.000000250 -0.000000106 0.000000261 0.000000500 -0.000000370 -0.000000312 0.000000421 0.000000198 -0.000000714 0.000000085 -0.000000127 -0.000000266 0.000000092 -0.000000086 0.000000454 0.000000404 -0.000000080 0.000000214 0.000000389 0.000000478 0.000000147 -0.000000623 0.000000407 0.000000283 -0.000000478 -0.000000026 0.000000108 -0.000000486 0.000000313 -0.000000537 -0.000000439 0.000000542 -0.000000252 -0.000000670 0.000000393 -0.000000529 -0.000000468 0.000000032 -0.000000524 0.000000299 -0.000000093 0.000000162 0.000000332 -0.000000093 0.000000733 0.000000086 -0.000000204 0.000000402 0.000000188 0.000000184 0.000000940 0.000000130 -0.000000378 -0.000000261 0.000000409 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-CIBELES2-300 PAULAPLA Optimization ipconazole_RRR CONF1 gas EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RRR CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF1/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 1.4239 0.9707 1.3593 1.4597 1.3485 1.3253 1.3229 1.3575 1.5839 1.5487 1.5467 1.5477 1.545 1.0959 1.5309 1.5367 1.0966 1.5333 1.093 1.092 1.0984 1.0915 1.5364 1.5366 1.0957 1.0905 1.091 1.5115 1.095 1.0946 1.094 1.09 1.0941 1.0943 1.0949 1.0938 1.3971 1.3993 1.0793 1.394 1.0851 1.3919 1.0853 1.3901 1.0826 1.3919 1.0826 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.7366 120.6303 109.0967 130.1607 102.8484 102.819 115.5899 106.7762 108.4501 104.5409 109.9249 111.5083 105.5306 115.8187 106.4413 116.1831 106.4834 105.6453 104.5891 116.3318 103.8782 116.2492 107.4636 107.3709 104.5187 110.7337 112.2316 108.7688 113.3739 107.2097 102.3771 110.4099 112.4736 110.9239 113.5446 107.1398 114.3304 110.2684 106.6767 110.4262 107.4906 107.306 111.9788 108.0017 106.991 109.8108 110.9073 109.0409 111.983 110.2317 108.5559 109.154 109.4728 107.3282 109.906 111.4119 111.4395 108.156 107.0272 108.7463 111.5283 111.0447 110.8119 107.9941 107.7959 107.4997 121.4719 120.3231 118.1695 110.5709 122.8861 126.5422 121.384 119.6106 119.0053 121.3521 119.4694 119.1784 119.0402 120.8664 120.0934 119.0732 120.8661 120.0605 114.6634 121.7475 123.5889 119.5281 119.4909 120.9809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 78.6269 -165.5799 -45.2977 176.7768 0.2548 -58.592 62.4347 179.6918 117.1062 -121.8671 -4.61 -0.4126 179.8872 -176.4961 3.8037 -0.0233 179.8428 0.3702 -179.9431 -0.2148 179.9218 119.0047 -11.0262 -128.0998 1.9505 -128.0804 114.8461 -117.8451 112.124 -4.9495 -149.9838 80.3184 -37.4189 -27.0105 -156.7083 85.5543 91.7162 -37.9816 -155.719 69.8814 -50.0934 -170.6786 -57.366 -177.3408 62.0741 -172.8268 67.1984 -53.3868 23.7336 -93.229 147.0031 153.5521 36.5895 -83.1784 -89.1324 153.905 34.137 72.3164 -162.5647 -46.3547 -52.3884 72.7306 -171.0595 -170.1665 -45.0476 71.1624 42.0523 -76.097 164.285 171.7992 53.6499 -65.9681 -67.9288 173.9219 54.3039 -168.9703 69.3023 -47.9916 67.1521 -54.5753 -171.8692 -53.1696 -174.8971 67.8091 -40.6036 77.1806 -162.1046 77.7066 -164.5093 -43.7945 -163.1306 -45.3464 75.3683 -170.9649 -51.0989 70.5595 63.9995 -176.1345 -54.4761 -52.7557 67.1103 -171.2312 57.6569 -62.8472 177.7512 -175.0286 64.4673 -54.9343 -58.1591 -178.6631 61.9353 -100.5546 77.2387 21.7893 -160.4174 138.9986 -43.208 177.7918 -2.2244 -0.0475 179.9362 -177.8344 2.2587 0.0307 -179.8762 -0.0402 179.8853 179.976 -0.0986 0.0733 -179.7417 179.9805 0.1655 179.9904 0.1478 0.0644 -179.7782 179.9932 -0.1642 -0.1903 179.6524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00193 0.00235 0.00315 0.00331 0.00438 0.00590 0.00707 0.00771 0.00937 0.01577 0.01681 0.01721 0.01743 0.01748 0.01963 0.02026 0.02236 0.02331 0.02543 0.02604 0.02828 0.02938 0.03579 0.03678 0.03898 0.03926 0.04014 0.04101 0.04235 0.04321 0.04349 0.04411 0.04468 0.04553 0.04595 0.04622 0.04658 0.04818 0.04826 0.05112 0.05340 0.05409 0.05694 0.05870 0.06153 0.06547 0.06590 0.07109 0.07248 0.07803 0.07842 0.08248 0.09307 0.10132 0.10868 0.11290 0.11558 0.11617 0.11697 0.11881 0.11948 0.12275 0.12634 0.12921 0.13265 0.14003 0.14142 0.14558 0.15172 0.15883 0.17653 0.18016 0.18030 0.18710 0.18827 0.18945 0.19164 0.19442 0.19477 0.20168 0.20276 0.21390 0.22283 0.22977 0.23995 0.24608 0.25306 0.26047 0.26313 0.26617 0.27589 0.28045 0.28537 0.29057 0.29364 0.29556 0.31329 0.31445 0.32054 0.32375 0.32560 0.32715 0.32784 0.32836 0.33008 0.33034 0.33327 0.33558 0.33569 0.33802 0.33837 0.33965 0.34019 0.34476 0.34783 0.35211 0.35494 0.35598 0.35947 0.36125 0.36839 0.37010 0.37109 0.40538 0.41037 0.41891 0.42000 0.46280 0.46357 0.48292 0.49267 0.50431 0.51553 0.59808 Angle between quadratic step and forces= 81.23 degrees. 1 2 0.00007249 0.00000000 0.00000000 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 3.32819 2.69076 1.83433 2.56863 2.75840 2.54828 2.50447 2.49999 2.56538 2.99308 2.92664 2.92277 2.92470 2.91972 2.07086 2.89292 2.90389 2.07232 2.89757 2.06540 2.06349 2.07566 2.06269 2.90347 2.90369 2.07053 2.06078 2.06176 2.85625 2.06933 2.06858 2.06743 2.05982 2.06758 2.06801 2.06914 2.06696 2.64017 2.64435 2.03950 2.63422 2.05052 2.63034 2.05087 2.62698 2.04576 2.63038 2.04576 2.03916 1.89781 2.10540 1.90410 2.27173 1.79504 1.79453 2.01742 1.86360 1.89281 1.82458 1.91855 1.94619 1.84186 2.02142 1.85775 2.02778 1.85849 1.84386 1.82542 2.03037 1.81302 2.02893 1.87559 1.87398 1.82419 1.93267 1.95881 1.89837 1.97875 1.87116 1.78682 1.92702 1.96304 1.93599 1.98173 1.86994 1.99544 1.92455 1.86186 1.92730 1.87606 1.87284 1.95440 1.88499 1.86735 1.91656 1.93570 1.90312 1.95447 1.92391 1.89466 1.90510 1.91066 1.87323 1.91822 1.94450 1.94499 1.88768 1.86798 1.89798 1.94654 1.93810 1.93403 1.88485 1.88139 1.87622 2.12008 2.10003 2.06245 1.92983 2.14477 2.20858 2.11855 2.08760 2.07703 2.11799 2.08514 2.08006 2.07764 2.10952 2.09602 2.07822 2.10951 2.09545 2.00125 2.12489 2.15703 2.08616 2.08551 2.11151 1.37230 -2.88991 -0.79059 3.08534 0.00445 -1.02262 1.08969 3.13621 2.04389 -2.12698 -0.08046 -0.00720 3.13962 -3.08044 0.06639 -0.00041 3.13885 0.00646 -3.14060 -0.00375 3.14023 2.07702 -0.19244 -2.23576 0.03404 -2.23542 2.00444 -2.05678 1.95693 -0.08638 -2.61771 1.40182 -0.65308 -0.47142 -2.73508 1.49321 1.60075 -0.66290 -2.71781 1.21966 -0.87430 -2.97890 -1.00122 -3.09518 1.08340 -3.01640 1.17283 -0.93177 0.41423 -1.62715 2.56569 2.67999 0.63861 -1.45174 -1.55565 2.68615 0.59580 1.26216 -2.83729 -0.80904 -0.91435 1.26939 -2.98555 -2.96997 -0.78623 1.24202 0.73395 -1.32814 2.86731 2.99846 0.93637 -1.15136 -1.18558 3.03551 0.94778 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2.49998 2.56538 2.99310 2.92664 2.92277 2.92470 2.91972 2.07086 2.89292 2.90390 2.07232 2.89757 2.06540 2.06349 2.07566 2.06269 2.90347 2.90369 2.07053 2.06078 2.06176 2.85626 2.06933 2.06858 2.06742 2.05982 2.06758 2.06801 2.06914 2.06696 2.64016 2.64435 2.03950 2.63423 2.05052 2.63034 2.05087 2.62698 2.04576 2.63038 2.04576 2.03916 1.89781 2.10540 1.90409 2.27173 1.79504 1.79453 2.01743 1.86359 1.89281 1.82458 1.91855 1.94620 1.84185 2.02142 1.85774 2.02778 1.85848 1.84386 1.82543 2.03037 1.81301 2.02893 1.87559 1.87398 1.82419 1.93267 1.95881 1.89837 1.97876 1.87117 1.78681 1.92702 1.96303 1.93599 1.98172 1.86995 1.99543 1.92455 1.86186 1.92730 1.87607 1.87284 1.95439 1.88499 1.86735 1.91656 1.93569 1.90312 1.95448 1.92390 1.89466 1.90509 1.91066 1.87323 1.91822 1.94451 1.94498 1.88768 1.86798 1.89798 1.94653 1.93809 1.93403 1.88485 1.88140 1.87622 2.12009 2.10003 2.06245 1.92983 2.14476 2.20858 2.11855 2.08760 2.07703 2.11799 2.08513 2.08006 2.07764 2.10952 2.09603 2.07822 2.10951 2.09545 2.00126 2.12490 2.15703 2.08616 2.08551 2.11151 1.37230 -2.88992 -0.79059 3.08532 0.00444 -1.02264 1.08968 3.13621 2.04385 -2.12702 -0.08049 -0.00720 3.13963 -3.08041 0.06641 -0.00041 3.13885 0.00646 -3.14060 -0.00375 3.14023 2.07695 -0.19252 -2.23584 0.03398 -2.23550 2.00436 -2.05686 1.95685 -0.08647 -2.61767 1.40186 -0.65304 -0.47138 -2.73503 1.49325 1.60079 -0.66286 -2.71776 1.21966 -0.87429 -2.97890 -1.00123 -3.09518 1.08339 -3.01640 1.17283 -0.93178 0.41429 -1.62708 2.56575 2.68006 0.63869 -1.45166 -1.55558 2.68623 0.59588 1.26218 -2.83727 -0.80903 -0.91433 1.26940 -2.98554 -2.96995 -0.78621 1.24203 0.73395 -1.32815 2.86730 2.99846 0.93636 -1.15137 -1.18558 3.03551 0.94778 -2.94909 1.20955 -0.83761 1.17202 -0.95253 -2.99969 -0.92800 -3.05254 1.18348 -0.70870 1.34702 -2.82929 1.35620 -2.87127 -0.76439 -2.84720 -0.79148 1.31540 -2.98386 -0.89180 1.23154 1.11705 -3.07408 -0.95074 -0.92072 1.17134 -2.98850 1.00632 -1.09687 3.10236 -3.05482 1.12518 -0.95877 -1.01505 -3.11824 1.08099 -1.75508 1.34801 0.38022 -2.79988 2.42591 -0.75419 3.10306 -0.03882 -0.00083 3.14048 -3.10380 0.03942 0.00054 -3.13943 -0.00070 3.13959 3.14117 -0.00172 0.00128 -3.13708 3.14125 0.00289 3.14143 0.00258 0.00112 -3.13772 3.14147 -0.00287 -0.00332 3.13552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000347 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.318731e-10 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 1.4239 0.9707 1.3593 1.4597 1.3485 1.3253 1.3229 1.3575 1.5839 1.5487 1.5467 1.5477 1.545 1.0959 1.5309 1.5367 1.0966 1.5333 1.093 1.092 1.0984 1.0915 1.5364 1.5366 1.0957 1.0905 1.091 1.5115 1.095 1.0946 1.094 1.09 1.0941 1.0943 1.0949 1.0938 1.3971 1.3993 1.0793 1.394 1.0851 1.3919 1.0853 1.3901 1.0826 1.3919 1.0826 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.7366 120.6303 109.0967 130.1607 102.8484 102.819 115.5899 106.7762 108.4501 104.5409 109.9249 111.5083 105.5306 115.8187 106.4413 116.1831 106.4834 105.6453 104.5891 116.3318 103.8782 116.2492 107.4636 107.3709 104.5187 110.7337 112.2316 108.7688 113.3739 107.2097 102.3771 110.4099 112.4736 110.9239 113.5446 107.1398 114.3304 110.2684 106.6767 110.4262 107.4906 107.306 111.9788 108.0017 106.991 109.8108 110.9073 109.0409 111.983 110.2317 108.5559 109.154 109.4728 107.3282 109.906 111.4119 111.4395 108.156 107.0272 108.7463 111.5283 111.0447 110.8119 107.9941 107.7959 107.4997 121.4719 120.3231 118.1695 110.5709 122.8861 126.5422 121.384 119.6106 119.0053 121.3521 119.4694 119.1784 119.0402 120.8664 120.0934 119.0732 120.8661 120.0605 114.6634 121.7475 123.5889 119.5281 119.4909 120.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 78.6269 -165.5799 -45.2977 176.7768 0.2548 -58.592 62.4347 179.6918 117.1062 -121.8671 -4.61 -0.4126 179.8872 -176.4961 3.8037 -0.0233 179.8428 0.3702 -179.9431 -0.2148 179.9218 119.0047 -11.0262 -128.0998 1.9505 -128.0804 114.8461 -117.8451 112.124 -4.9495 -149.9838 80.3184 -37.4189 -27.0105 -156.7083 85.5543 91.7162 -37.9816 -155.719 69.8814 -50.0934 -170.6786 -57.366 -177.3408 62.0741 -172.8268 67.1984 -53.3868 23.7336 -93.229 147.0031 153.5521 36.5895 -83.1784 -89.1324 153.905 34.137 72.3164 -162.5647 -46.3547 -52.3884 72.7306 -171.0595 -170.1665 -45.0476 71.1624 42.0523 -76.097 164.285 171.7992 53.6499 -65.9681 -67.9288 173.9219 54.3039 -168.9703 69.3023 -47.9916 67.1521 -54.5753 -171.8692 -53.1696 -174.8971 67.8091 -40.6036 77.1806 -162.1046 77.7066 -164.5093 -43.7945 -163.1306 -45.3464 75.3683 -170.9649 -51.0989 70.5595 63.9995 -176.1345 -54.4761 -52.7557 67.1103 -171.2312 57.6569 -62.8472 177.7512 -175.0286 64.4673 -54.9343 -58.1591 -178.6631 61.9353 -100.5546 77.2387 21.7893 -160.4174 138.9986 -43.208 177.7918 -2.2244 -0.0475 179.9362 -177.8344 2.2587 0.0307 -179.8762 -0.0402 179.8853 179.976 -0.0986 0.0733 -179.7417 179.9805 0.1655 179.9904 0.1478 0.0644 -179.7782 179.9932 -0.1642 -0.1903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7280224369 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 -0.0575105685 0.000000 8.604710 0.000000 10.410604 2.978046 0.000000 11.046793 2.859175 1.359262 0.000000 12.562420 4.840692 2.195963 2.258515 0.000000 8.284317 1.423887 2.492536 3.022491 4.497885 0.000000 9.013936 2.546430 2.967643 3.536248 4.410429 1.583871 0.000000 6.761661 2.387247 3.854640 4.503450 5.930981 1.548713 2.477679 0.000000 8.061218 3.543889 4.316342 5.030618 5.811401 2.493328 1.547687 2.387661 0.000000 6.855621 3.612686 4.424937 5.308426 6.257079 2.436480 2.436452 1.530865 1.533331 0.000000 10.080262 2.885219 3.570240 3.614477 4.487359 2.650927 1.545048 3.708484 2.625404 3.826644 0.000000 8.966906 2.411134 1.459681 2.449496 3.622882 1.546664 2.563295 2.558733 3.569441 3.263441 3.649918 0.000000 6.068438 3.178104 4.382724 5.063742 6.564810 2.621287 3.877169 1.536673 3.830918 2.604950 5.128748 2.944263 0.000000 9.697816 3.100238 4.796542 4.638079 5.869549 3.317355 2.589194 3.986891 3.114595 4.257000 1.536449 4.648308 5.412114 0.000000 11.144866 4.394095 4.404115 4.546538 4.717341 3.960942 2.528448 4.935108 3.230636 4.654494 1.536564 4.715739 6.387344 2.523804 0.000000 4.557649 4.389343 5.880496 6.544417 8.053653 3.935840 4.986681 2.526807 4.537029 3.175044 6.203675 4.436234 1.511465 6.237125 7.421387 0.000000 11.409135 4.243426 1.348494 2.205760 1.322937 3.594986 3.609130 4.889465 4.880423 5.131070 4.118183 2.547163 5.461866 5.540875 4.507546 6.927661 0.000000 4.022692 5.594821 6.677757 7.524059 8.781166 4.899450 5.749705 3.464509 5.063204 3.569923 7.098271 5.221641 2.537993 7.241324 8.154792 1.397117 7.560666 0.000000 4.021955 4.674975 6.722867 7.167597 8.904087 4.592599 5.640710 3.245141 5.186628 4.052937 6.622066 5.348080 2.525533 6.333535 7.925750 1.399331 7.880015 2.399151 0.000000 2.729034 6.761578 8.048595 8.858838 10.156117 6.155490 6.923118 4.653977 6.068692 4.651620 8.206316 6.591692 3.824213 8.184265 9.234835 2.433832 8.938237 1.393971 2.783996 0.000000 2.730016 6.013626 8.084503 8.553401 10.261654 5.910141 6.830472 4.489917 6.171728 5.033922 7.792699 6.691344 3.814099 7.384175 9.029928 2.433594 9.210540 2.783425 1.391919 2.421169 0.000000 12.300375 4.096463 2.098862 1.325310 1.357539 4.154127 4.305499 5.669149 5.827235 6.280808 4.153844 3.498105 6.295521 5.315217 4.696486 7.787408 2.095235 8.696560 8.461476 10.049626 9.843078 0.000000 1.761202 6.924599 8.656565 9.300584 10.815170 6.570343 7.384771 5.059009 6.549617 5.273039 8.502376 7.212041 4.307324 8.234733 9.621047 2.796447 9.668821 2.399367 2.399554 1.390140 1.391938 10.551874 0.000000 9.667446 3.273365 2.563593 3.394125 3.715373 2.166115 1.095853 3.144456 2.135108 2.879490 2.121624 2.456755 4.348601 3.479002 2.583111 5.549465 2.831459 6.159197 6.386113 7.396410 7.586538 3.926587 8.019741 0.000000 6.493385 2.372146 4.572546 4.972707 6.593264 2.101386 2.848223 1.096622 2.636290 2.133947 3.722374 3.414026 2.137795 3.559740 5.032886 2.684284 5.677140 3.788306 2.905447 4.763487 4.088323 6.166264 4.871274 3.757704 0.000000 7.844256 3.715324 5.090135 5.600825 6.583908 3.018755 2.188062 2.746956 1.092963 2.150371 2.745305 4.349087 4.218319 2.657950 3.398362 4.703470 5.759868 5.323166 5.069779 6.166211 5.945727 6.439812 6.432317 3.020076 2.536785 0.000000 8.646680 4.534138 4.818452 5.632332 6.022857 3.409641 2.206019 3.372636 1.091951 2.207253 3.097470 4.236084 4.714716 3.741480 3.176866 5.360159 5.107354 5.674889 6.094765 6.624205 6.989388 6.246992 7.214294 2.351283 3.700606 1.758734 0.000000 7.253663 4.154028 4.232658 5.326894 5.973555 2.805903 2.822763 2.173202 2.181862 1.098394 4.339188 3.096354 2.829101 5.055976 5.007108 3.513623 4.744049 3.632705 4.643547 4.805432 5.614289 6.202148 5.667928 2.851519 3.053972 3.058707 2.485106 0.000000 6.001839 4.429266 5.500580 6.359946 7.346920 3.411935 3.414183 2.193734 2.208998 1.091526 4.673866 4.282447 2.947814 4.855753 5.438529 2.965130 6.210601 3.106777 3.726599 3.947091 4.454824 7.360844 4.535536 3.910671 2.462926 2.442211 2.696589 1.761975 0.000000 10.657530 2.663680 3.036957 2.747340 3.766109 2.750932 2.135252 4.097772 3.517728 4.501682 1.095679 3.453757 5.345067 2.138483 2.136163 6.567120 3.624706 7.553521 6.983711 8.732913 8.238733 3.215563 9.023867 2.478711 4.175640 3.732936 4.040910 4.911710 5.435616 0.000000 8.738560 2.588649 2.074555 2.741760 4.183458 2.173631 3.514850 2.855440 4.421603 3.862680 4.521867 1.090519 2.699864 5.336152 5.706379 4.191241 3.221171 5.050015 5.052309 6.411191 6.411077 3.889023 6.979780 3.536602 3.641550 5.104087 5.178338 3.719480 4.762087 4.225280 0.000000 8.841610 3.357993 2.061988 3.317151 3.922133 2.187899 2.822056 2.762662 3.497749 3.006355 4.142994 1.091037 3.048603 5.242062 4.977347 4.425032 2.649539 4.929432 5.540911 6.309344 6.800370 4.147549 7.113720 2.441830 3.790809 4.441557 3.960534 2.487084 3.990261 4.135792 1.776490 0.000000 6.525587 3.768272 4.174592 5.067045 6.282828 2.957407 4.126314 2.173549 4.135863 2.833036 5.515348 2.743644 1.095044 6.054932 6.644711 2.137701 5.088961 2.638501 3.394941 4.022992 4.557948 6.202181 4.792509 4.325947 3.053408 4.748586 4.855760 2.615136 3.266672 5.684926 2.471219 2.529154 0.000000 6.526046 2.859780 4.293373 4.731229 6.478670 2.773202 4.261643 2.151793 4.523373 3.513875 5.314785 2.985998 1.094647 5.527331 6.697785 2.141467 5.503883 3.336359 2.716262 4.515614 4.072775 6.022322 4.793736 4.772937 2.499337 4.837883 5.485022 3.784054 3.941524 5.334625 2.422879 3.396958 1.763921 0.000000 9.533598 0.970685 2.533292 2.044942 4.157652 1.964084 2.867612 3.232352 4.140609 4.355844 2.926360 2.459999 3.936163 3.352592 4.345527 5.244318 3.772385 6.424498 5.574059 7.637315 6.928562 3.255649 7.840340 3.378088 3.331347 4.395232 5.028404 4.762799 5.258728 2.344355 2.632176 3.512215 4.366687 3.520941 0.000000 10.640882 3.782865 5.361691 4.965879 6.135501 4.218951 3.518542 5.015903 4.164186 5.345029 2.168461 5.437303 6.390553 1.094034 2.794989 7.238711 6.033978 8.291439 7.251669 9.222268 8.289657 5.473133 9.208454 4.279155 4.557882 3.699951 4.692628 6.115227 5.946151 2.420496 6.091410 6.107414 7.040419 6.399352 3.825594 0.000000 9.003352 2.437726 4.750057 4.531818 6.118744 2.977609 2.797706 3.490212 3.306473 4.099859 2.184398 4.402216 4.774467 1.090009 3.481824 5.543841 5.712766 6.667052 5.499355 7.584828 6.570706 5.421402 7.529091 3.816414 2.884381 2.814921 4.163759 4.980508 4.649058 2.534000 4.900197 5.107148 5.541908 4.761599 2.858944 1.768676 0.000000 9.393498 3.888004 5.570631 5.587452 6.673951 3.867726 2.946982 4.202267 2.918390 4.160377 2.187850 5.271833 5.683842 1.094118 2.742330 6.306479 6.243666 7.185433 6.368438 8.007945 7.275693 6.256859 8.036248 3.834201 3.699647 2.180807 3.393097 5.030864 4.561656 3.060417 6.006998 5.705225 6.346314 5.964118 4.295739 1.759270 1.775320 0.000000 11.630995 4.757453 4.032562 4.314276 3.993519 4.154792 2.770543 5.243127 3.609323 4.896681 2.189229 4.554137 6.593349 3.486034 1.094343 7.733306 3.828589 8.384291 8.395134 9.539382 9.547498 4.244971 10.059036 2.368111 5.549470 4.056586 3.403647 5.012524 5.770239 2.476501 5.592246 4.687705 6.675615 6.920846 4.590081 3.771465 4.339501 3.780904 0.000000 10.814869 4.947671 5.147392 5.460005 5.612276 4.355399 2.805224 5.027713 2.941509 4.457249 2.183631 5.230643 6.528708 2.816037 1.094940 7.395020 5.245541 8.003494 7.894478 8.985071 8.885965 5.693872 9.379031 2.921957 5.080784 2.989686 2.630385 4.848115 5.078059 3.060085 6.245232 5.337384 6.800688 6.986652 5.081273 3.225102 3.794142 2.591113 1.771100 0.000000 11.967209 4.969931 5.104020 4.992357 5.143742 4.791641 3.487288 5.823547 4.218484 5.658003 2.179837 5.565589 7.275638 2.735967 1.093786 8.305546 5.185216 9.112956 8.699940 10.168848 9.795577 4.991692 10.468983 3.607052 5.799701 4.212770 4.195178 6.072788 6.407361 2.490146 6.499571 5.935847 7.597626 7.492260 4.811065 2.560875 3.765096 3.003019 1.767940 1.765083 0.000000 11.340682 4.900855 2.136276 3.234198 2.148304 3.986660 3.865294 5.058028 4.881045 5.029493 4.610328 2.884268 5.578387 6.080803 4.823976 6.968464 1.079256 7.409534 8.051434 8.772456 9.324070 3.152414 9.630608 2.913969 5.957731 5.870055 4.932552 4.441557 6.060547 4.333938 3.608190 2.548831 5.046890 5.794983 4.589590 6.671206 6.306134 6.642271 4.042698 5.389378 5.613805 0.000000 4.870822 5.806980 6.389581 7.383315 8.395487 4.903355 5.662279 3.617921 5.005499 3.476464 7.119217 4.974111 2.744570 7.479875 8.060692 2.151156 7.121426 1.085089 3.386340 2.141833 3.868476 8.468652 3.379069 5.881616 4.206867 5.465760 5.475878 3.209530 3.147989 7.561992 4.870373 4.475562 2.413367 3.642722 6.556160 8.550213 7.018976 7.445329 8.155104 7.909838 9.075804 6.836302 0.000000 4.871976 4.099895 6.470067 6.716054 8.620379 4.336960 5.460285 3.231121 5.224704 4.318608 6.243079 5.205173 2.720599 5.822551 7.639347 2.151786 7.712060 3.385219 1.085275 3.869251 2.142008 8.028263 3.380812 6.296649 2.668721 5.015473 6.228836 5.023240 4.179837 6.507154 4.870847 5.606912 3.736127 2.557399 4.971043 6.648128 4.884202 5.968756 8.172660 7.709825 8.317883 8.026291 4.287302 0.000000 2.863626 7.696691 8.756413 9.659024 10.804494 6.976534 7.645811 5.497248 6.703993 5.282619 8.985931 7.313453 4.696091 9.037739 9.914847 3.415956 9.545278 2.159524 3.866550 1.082572 3.399494 10.803868 2.147935 8.024938 5.696792 6.859752 7.124869 5.285743 4.524180 9.551272 7.170343 6.900468 4.714680 5.446923 8.554453 10.095950 8.507496 8.805647 10.162652 9.600679 10.884555 9.272430 2.475602 4.951789 0.000000 2.863942 6.506325 8.815997 9.159632 10.980988 6.591456 7.498473 5.251382 6.870393 5.872181 8.310038 7.473132 4.682274 7.723240 9.576675 3.416151 9.994519 3.865970 2.157667 3.398980 1.082571 10.462909 2.149205 8.335004 4.677886 6.507830 7.719953 6.548615 5.295317 8.740800 7.170987 7.683400 5.510487 4.789363 7.410304 8.546027 6.853928 7.599246 10.178009 9.437922 10.262326 10.182511 4.951000 2.476487 4.288365 0.000000 13.120568 4.701935 3.138464 2.103767 2.151317 4.995765 5.120210 6.525554 6.664079 7.206707 4.700935 4.480729 7.165719 5.703885 5.177857 8.640045 3.137645 9.621461 9.209890 10.956651 10.591758 1.079077 11.381929 4.835672 6.910000 7.174867 7.098099 7.205666 8.272961 3.663657 4.782969 5.198822 7.149108 6.799389 3.776919 5.661628 5.820283 6.702393 4.793782 6.238687 5.256707 4.165673 9.451079 8.683939 11.749327 11.142184 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496158 0.0972881 0.0910224 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.25D-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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37549020314 -1400.37549020 1 1.395143994305e+03 -7.431952267538e+03 2.559762271161e+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. 14581 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= 790000000 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 77.87% 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= 2.66D+02 6.95D+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= 6.00D+01 1.45D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 4.80D-01 5.83D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 2.67D-03 2.66D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 6.95D-06 1.90D-04. 122 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 1.14D-08 9.40D-06. 31 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.32D-11 2.20D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.45D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.801 -11.532 193.044 -3.579 -11.306 210.134 415.889 -25.490 284.407 -6.328 -28.708 366.740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143255.900S Mon Aug 30 16:01:22 2021 2.18019758e-01 -2.75727196e-01 7.33729755e-01 3.25800820e+02 -1.15324707e+01 1.93043743e+02 -3.57904950e+00 -1.13056901e+01 2.10133869e+02 0.0011 0.0017 0.0025 2.6018 3.4778 5.9971 16.0191 24.6088 32.7049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=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_RRR/gas/CONF1/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RRR CONF1 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 2076.7280224369 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 -0.0575105685 0.000000 8.604710 0.000000 10.410604 2.978046 0.000000 11.046793 2.859175 1.359262 0.000000 12.562420 4.840692 2.195963 2.258515 0.000000 8.284317 1.423887 2.492536 3.022491 4.497885 0.000000 9.013936 2.546430 2.967643 3.536248 4.410429 1.583871 0.000000 6.761661 2.387247 3.854640 4.503450 5.930981 1.548713 2.477679 0.000000 8.061218 3.543889 4.316342 5.030618 5.811401 2.493328 1.547687 2.387661 0.000000 6.855621 3.612686 4.424937 5.308426 6.257079 2.436480 2.436452 1.530865 1.533331 0.000000 10.080262 2.885219 3.570240 3.614477 4.487359 2.650927 1.545048 3.708484 2.625404 3.826644 0.000000 8.966906 2.411134 1.459681 2.449496 3.622882 1.546664 2.563295 2.558733 3.569441 3.263441 3.649918 0.000000 6.068438 3.178104 4.382724 5.063742 6.564810 2.621287 3.877169 1.536673 3.830918 2.604950 5.128748 2.944263 0.000000 9.697816 3.100238 4.796542 4.638079 5.869549 3.317355 2.589194 3.986891 3.114595 4.257000 1.536449 4.648308 5.412114 0.000000 11.144866 4.394095 4.404115 4.546538 4.717341 3.960942 2.528448 4.935108 3.230636 4.654494 1.536564 4.715739 6.387344 2.523804 0.000000 4.557649 4.389343 5.880496 6.544417 8.053653 3.935840 4.986681 2.526807 4.537029 3.175044 6.203675 4.436234 1.511465 6.237125 7.421387 0.000000 11.409135 4.243426 1.348494 2.205760 1.322937 3.594986 3.609130 4.889465 4.880423 5.131070 4.118183 2.547163 5.461866 5.540875 4.507546 6.927661 0.000000 4.022692 5.594821 6.677757 7.524059 8.781166 4.899450 5.749705 3.464509 5.063204 3.569923 7.098271 5.221641 2.537993 7.241324 8.154792 1.397117 7.560666 0.000000 4.021955 4.674975 6.722867 7.167597 8.904087 4.592599 5.640710 3.245141 5.186628 4.052937 6.622066 5.348080 2.525533 6.333535 7.925750 1.399331 7.880015 2.399151 0.000000 2.729034 6.761578 8.048595 8.858838 10.156117 6.155490 6.923118 4.653977 6.068692 4.651620 8.206316 6.591692 3.824213 8.184265 9.234835 2.433832 8.938237 1.393971 2.783996 0.000000 2.730016 6.013626 8.084503 8.553401 10.261654 5.910141 6.830472 4.489917 6.171728 5.033922 7.792699 6.691344 3.814099 7.384175 9.029928 2.433594 9.210540 2.783425 1.391919 2.421169 0.000000 12.300375 4.096463 2.098862 1.325310 1.357539 4.154127 4.305499 5.669149 5.827235 6.280808 4.153844 3.498105 6.295521 5.315217 4.696486 7.787408 2.095235 8.696560 8.461476 10.049626 9.843078 0.000000 1.761202 6.924599 8.656565 9.300584 10.815170 6.570343 7.384771 5.059009 6.549617 5.273039 8.502376 7.212041 4.307324 8.234733 9.621047 2.796447 9.668821 2.399367 2.399554 1.390140 1.391938 10.551874 0.000000 9.667446 3.273365 2.563593 3.394125 3.715373 2.166115 1.095853 3.144456 2.135108 2.879490 2.121624 2.456755 4.348601 3.479002 2.583111 5.549465 2.831459 6.159197 6.386113 7.396410 7.586538 3.926587 8.019741 0.000000 6.493385 2.372146 4.572546 4.972707 6.593264 2.101386 2.848223 1.096622 2.636290 2.133947 3.722374 3.414026 2.137795 3.559740 5.032886 2.684284 5.677140 3.788306 2.905447 4.763487 4.088323 6.166264 4.871274 3.757704 0.000000 7.844256 3.715324 5.090135 5.600825 6.583908 3.018755 2.188062 2.746956 1.092963 2.150371 2.745305 4.349087 4.218319 2.657950 3.398362 4.703470 5.759868 5.323166 5.069779 6.166211 5.945727 6.439812 6.432317 3.020076 2.536785 0.000000 8.646680 4.534138 4.818452 5.632332 6.022857 3.409641 2.206019 3.372636 1.091951 2.207253 3.097470 4.236084 4.714716 3.741480 3.176866 5.360159 5.107354 5.674889 6.094765 6.624205 6.989388 6.246992 7.214294 2.351283 3.700606 1.758734 0.000000 7.253663 4.154028 4.232658 5.326894 5.973555 2.805903 2.822763 2.173202 2.181862 1.098394 4.339188 3.096354 2.829101 5.055976 5.007108 3.513623 4.744049 3.632705 4.643547 4.805432 5.614289 6.202148 5.667928 2.851519 3.053972 3.058707 2.485106 0.000000 6.001839 4.429266 5.500580 6.359946 7.346920 3.411935 3.414183 2.193734 2.208998 1.091526 4.673866 4.282447 2.947814 4.855753 5.438529 2.965130 6.210601 3.106777 3.726599 3.947091 4.454824 7.360844 4.535536 3.910671 2.462926 2.442211 2.696589 1.761975 0.000000 10.657530 2.663680 3.036957 2.747340 3.766109 2.750932 2.135252 4.097772 3.517728 4.501682 1.095679 3.453757 5.345067 2.138483 2.136163 6.567120 3.624706 7.553521 6.983711 8.732913 8.238733 3.215563 9.023867 2.478711 4.175640 3.732936 4.040910 4.911710 5.435616 0.000000 8.738560 2.588649 2.074555 2.741760 4.183458 2.173631 3.514850 2.855440 4.421603 3.862680 4.521867 1.090519 2.699864 5.336152 5.706379 4.191241 3.221171 5.050015 5.052309 6.411191 6.411077 3.889023 6.979780 3.536602 3.641550 5.104087 5.178338 3.719480 4.762087 4.225280 0.000000 8.841610 3.357993 2.061988 3.317151 3.922133 2.187899 2.822056 2.762662 3.497749 3.006355 4.142994 1.091037 3.048603 5.242062 4.977347 4.425032 2.649539 4.929432 5.540911 6.309344 6.800370 4.147549 7.113720 2.441830 3.790809 4.441557 3.960534 2.487084 3.990261 4.135792 1.776490 0.000000 6.525587 3.768272 4.174592 5.067045 6.282828 2.957407 4.126314 2.173549 4.135863 2.833036 5.515348 2.743644 1.095044 6.054932 6.644711 2.137701 5.088961 2.638501 3.394941 4.022992 4.557948 6.202181 4.792509 4.325947 3.053408 4.748586 4.855760 2.615136 3.266672 5.684926 2.471219 2.529154 0.000000 6.526046 2.859780 4.293373 4.731229 6.478670 2.773202 4.261643 2.151793 4.523373 3.513875 5.314785 2.985998 1.094647 5.527331 6.697785 2.141467 5.503883 3.336359 2.716262 4.515614 4.072775 6.022322 4.793736 4.772937 2.499337 4.837883 5.485022 3.784054 3.941524 5.334625 2.422879 3.396958 1.763921 0.000000 9.533598 0.970685 2.533292 2.044942 4.157652 1.964084 2.867612 3.232352 4.140609 4.355844 2.926360 2.459999 3.936163 3.352592 4.345527 5.244318 3.772385 6.424498 5.574059 7.637315 6.928562 3.255649 7.840340 3.378088 3.331347 4.395232 5.028404 4.762799 5.258728 2.344355 2.632176 3.512215 4.366687 3.520941 0.000000 10.640882 3.782865 5.361691 4.965879 6.135501 4.218951 3.518542 5.015903 4.164186 5.345029 2.168461 5.437303 6.390553 1.094034 2.794989 7.238711 6.033978 8.291439 7.251669 9.222268 8.289657 5.473133 9.208454 4.279155 4.557882 3.699951 4.692628 6.115227 5.946151 2.420496 6.091410 6.107414 7.040419 6.399352 3.825594 0.000000 9.003352 2.437726 4.750057 4.531818 6.118744 2.977609 2.797706 3.490212 3.306473 4.099859 2.184398 4.402216 4.774467 1.090009 3.481824 5.543841 5.712766 6.667052 5.499355 7.584828 6.570706 5.421402 7.529091 3.816414 2.884381 2.814921 4.163759 4.980508 4.649058 2.534000 4.900197 5.107148 5.541908 4.761599 2.858944 1.768676 0.000000 9.393498 3.888004 5.570631 5.587452 6.673951 3.867726 2.946982 4.202267 2.918390 4.160377 2.187850 5.271833 5.683842 1.094118 2.742330 6.306479 6.243666 7.185433 6.368438 8.007945 7.275693 6.256859 8.036248 3.834201 3.699647 2.180807 3.393097 5.030864 4.561656 3.060417 6.006998 5.705225 6.346314 5.964118 4.295739 1.759270 1.775320 0.000000 11.630995 4.757453 4.032562 4.314276 3.993519 4.154792 2.770543 5.243127 3.609323 4.896681 2.189229 4.554137 6.593349 3.486034 1.094343 7.733306 3.828589 8.384291 8.395134 9.539382 9.547498 4.244971 10.059036 2.368111 5.549470 4.056586 3.403647 5.012524 5.770239 2.476501 5.592246 4.687705 6.675615 6.920846 4.590081 3.771465 4.339501 3.780904 0.000000 10.814869 4.947671 5.147392 5.460005 5.612276 4.355399 2.805224 5.027713 2.941509 4.457249 2.183631 5.230643 6.528708 2.816037 1.094940 7.395020 5.245541 8.003494 7.894478 8.985071 8.885965 5.693872 9.379031 2.921957 5.080784 2.989686 2.630385 4.848115 5.078059 3.060085 6.245232 5.337384 6.800688 6.986652 5.081273 3.225102 3.794142 2.591113 1.771100 0.000000 11.967209 4.969931 5.104020 4.992357 5.143742 4.791641 3.487288 5.823547 4.218484 5.658003 2.179837 5.565589 7.275638 2.735967 1.093786 8.305546 5.185216 9.112956 8.699940 10.168848 9.795577 4.991692 10.468983 3.607052 5.799701 4.212770 4.195178 6.072788 6.407361 2.490146 6.499571 5.935847 7.597626 7.492260 4.811065 2.560875 3.765096 3.003019 1.767940 1.765083 0.000000 11.340682 4.900855 2.136276 3.234198 2.148304 3.986660 3.865294 5.058028 4.881045 5.029493 4.610328 2.884268 5.578387 6.080803 4.823976 6.968464 1.079256 7.409534 8.051434 8.772456 9.324070 3.152414 9.630608 2.913969 5.957731 5.870055 4.932552 4.441557 6.060547 4.333938 3.608190 2.548831 5.046890 5.794983 4.589590 6.671206 6.306134 6.642271 4.042698 5.389378 5.613805 0.000000 4.870822 5.806980 6.389581 7.383315 8.395487 4.903355 5.662279 3.617921 5.005499 3.476464 7.119217 4.974111 2.744570 7.479875 8.060692 2.151156 7.121426 1.085089 3.386340 2.141833 3.868476 8.468652 3.379069 5.881616 4.206867 5.465760 5.475878 3.209530 3.147989 7.561992 4.870373 4.475562 2.413367 3.642722 6.556160 8.550213 7.018976 7.445329 8.155104 7.909838 9.075804 6.836302 0.000000 4.871976 4.099895 6.470067 6.716054 8.620379 4.336960 5.460285 3.231121 5.224704 4.318608 6.243079 5.205173 2.720599 5.822551 7.639347 2.151786 7.712060 3.385219 1.085275 3.869251 2.142008 8.028263 3.380812 6.296649 2.668721 5.015473 6.228836 5.023240 4.179837 6.507154 4.870847 5.606912 3.736127 2.557399 4.971043 6.648128 4.884202 5.968756 8.172660 7.709825 8.317883 8.026291 4.287302 0.000000 2.863626 7.696691 8.756413 9.659024 10.804494 6.976534 7.645811 5.497248 6.703993 5.282619 8.985931 7.313453 4.696091 9.037739 9.914847 3.415956 9.545278 2.159524 3.866550 1.082572 3.399494 10.803868 2.147935 8.024938 5.696792 6.859752 7.124869 5.285743 4.524180 9.551272 7.170343 6.900468 4.714680 5.446923 8.554453 10.095950 8.507496 8.805647 10.162652 9.600679 10.884555 9.272430 2.475602 4.951789 0.000000 2.863942 6.506325 8.815997 9.159632 10.980988 6.591456 7.498473 5.251382 6.870393 5.872181 8.310038 7.473132 4.682274 7.723240 9.576675 3.416151 9.994519 3.865970 2.157667 3.398980 1.082571 10.462909 2.149205 8.335004 4.677886 6.507830 7.719953 6.548615 5.295317 8.740800 7.170987 7.683400 5.510487 4.789363 7.410304 8.546027 6.853928 7.599246 10.178009 9.437922 10.262326 10.182511 4.951000 2.476487 4.288365 0.000000 13.120568 4.701935 3.138464 2.103767 2.151317 4.995765 5.120210 6.525554 6.664079 7.206707 4.700935 4.480729 7.165719 5.703885 5.177857 8.640045 3.137645 9.621461 9.209890 10.956651 10.591758 1.079077 11.381929 4.835672 6.910000 7.174867 7.098099 7.205666 8.272961 3.663657 4.782969 5.198822 7.149108 6.799389 3.776919 5.661628 5.820283 6.702393 4.793782 6.238687 5.256707 4.165673 9.451079 8.683939 11.749327 11.142184 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496158 0.0972881 0.0910224 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.25D-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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37549020310 -1400.37549020 1 1.395143992752e+03 -7.431952268192e+03 2.559762273369e+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. PT926.300S Mon Aug 30 16:02:03 2021 GINC-CIBELES2-300 PAULAPLA 30-Aug-2021 0 Wavefunction ipconazole_RRR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3754902 RMSD=6.391e-09 Dipole=-0.2213652,0.2658302,0.7363721 Quadrupole=-16.3958912,6.1228294,10.2730618,2.3881824,1.7860152,2.7958447 PG=C01 [X(C18H24Cl1N3O1)] 0 6.8892914153 -0.188433763 -0.0192877078 0 -1.5552299286 -0.0433671588 -1.6655126438 0 -3.3850080632 1.4849750746 0.1190987278 0 -4.0038769342 1.3110624942 -1.0785440583 0 -5.5339439225 1.5841087671 0.5601226913 0 -1.3885502993 0.0400605734 -0.2538784992 0 -2.0553258827 -1.1270788287 0.5838825034 0 0.1283882095 -0.0979457845 0.026054565 0 -0.8889805581 -1.8233361729 1.3256367198 0 0.2075511819 -0.7546189023 1.4066567323 0 -3.0156163153 -2.0520232884 -0.1968188187 0 -1.9310911991 1.4076556871 0.2230926378 0 0.9763819662 1.167835525 -0.1741133462 0 -2.3171409277 -3.0083419991 -1.1757274411 0 -3.9066141782 -2.8383281773 0.7772846959 0 2.4574148207 0.8682561532 -0.1377834595 0 -4.3186010305 1.6401517977 1.0797024461 0 3.2232956026 1.1130342605 1.0047772784 0 3.0887892987 0.2908668553 -1.2450837555 0 4.5794478795 0.7939719467 1.05175285 0 4.4417855581 -0.034946742 -1.2189300427 0 -5.2883302981 1.3791470812 -0.759186375 0 5.1766081656 0.2196167114 -0.0644926508 0 -2.6693555678 -0.6451159782 1.3530204612 0 0.4654714084 -0.8376427131 -0.7100187767 0 -0.5125571096 -2.6701711899 0.7462023748 0 -1.1914033283 -2.2085727513 2.3015928337 0 -0.0167392733 -0.0213062893 2.1930505331 0 1.1979548347 -1.1613211193 1.619080333 0 -3.6714254793 -1.4002084116 -0.7846654997 0 -1.506686931 2.2064514573 -0.3860355572 0 -1.6764417477 1.5841514959 1.2692115199 0 0.740430774 1.9077215345 0.5979076608 0 0.717401528 1.611368267 -1.1407876999 0 -2.4474387607 0.2640641044 -1.8928422676 0 -3.0614455941 -3.5108070456 -1.8005877405 0 -1.6285632633 -2.4743896147 -1.8306130142 0 -1.7639384177 -3.7894176549 -0.645649978 0 -4.4802803449 -2.1693091113 1.4260574886 0 -3.3069832775 -3.4959772831 1.4151193366 0 -4.6173702497 -3.4667256708 0.2329400603 0 -4.070418811 1.7924247484 2.1189388834 0 2.7576622252 1.5609696605 1.8765327067 0 2.5143007627 0.09341825 -2.1444156501 0 5.1654215132 0.9889933205 1.940889423 0 4.9232401662 -0.4775929714 -2.0816155205 0 -6.0642524872 1.279630948 -1.5024557113 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=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_RRR/gas/CONF1/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RRR CONF1 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 2076.7280224369 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 -0.0575105685 0.000000 8.604710 0.000000 10.410604 2.978046 0.000000 11.046793 2.859175 1.359262 0.000000 12.562420 4.840692 2.195963 2.258515 0.000000 8.284317 1.423887 2.492536 3.022491 4.497885 0.000000 9.013936 2.546430 2.967643 3.536248 4.410429 1.583871 0.000000 6.761661 2.387247 3.854640 4.503450 5.930981 1.548713 2.477679 0.000000 8.061218 3.543889 4.316342 5.030618 5.811401 2.493328 1.547687 2.387661 0.000000 6.855621 3.612686 4.424937 5.308426 6.257079 2.436480 2.436452 1.530865 1.533331 0.000000 10.080262 2.885219 3.570240 3.614477 4.487359 2.650927 1.545048 3.708484 2.625404 3.826644 0.000000 8.966906 2.411134 1.459681 2.449496 3.622882 1.546664 2.563295 2.558733 3.569441 3.263441 3.649918 0.000000 6.068438 3.178104 4.382724 5.063742 6.564810 2.621287 3.877169 1.536673 3.830918 2.604950 5.128748 2.944263 0.000000 9.697816 3.100238 4.796542 4.638079 5.869549 3.317355 2.589194 3.986891 3.114595 4.257000 1.536449 4.648308 5.412114 0.000000 11.144866 4.394095 4.404115 4.546538 4.717341 3.960942 2.528448 4.935108 3.230636 4.654494 1.536564 4.715739 6.387344 2.523804 0.000000 4.557649 4.389343 5.880496 6.544417 8.053653 3.935840 4.986681 2.526807 4.537029 3.175044 6.203675 4.436234 1.511465 6.237125 7.421387 0.000000 11.409135 4.243426 1.348494 2.205760 1.322937 3.594986 3.609130 4.889465 4.880423 5.131070 4.118183 2.547163 5.461866 5.540875 4.507546 6.927661 0.000000 4.022692 5.594821 6.677757 7.524059 8.781166 4.899450 5.749705 3.464509 5.063204 3.569923 7.098271 5.221641 2.537993 7.241324 8.154792 1.397117 7.560666 0.000000 4.021955 4.674975 6.722867 7.167597 8.904087 4.592599 5.640710 3.245141 5.186628 4.052937 6.622066 5.348080 2.525533 6.333535 7.925750 1.399331 7.880015 2.399151 0.000000 2.729034 6.761578 8.048595 8.858838 10.156117 6.155490 6.923118 4.653977 6.068692 4.651620 8.206316 6.591692 3.824213 8.184265 9.234835 2.433832 8.938237 1.393971 2.783996 0.000000 2.730016 6.013626 8.084503 8.553401 10.261654 5.910141 6.830472 4.489917 6.171728 5.033922 7.792699 6.691344 3.814099 7.384175 9.029928 2.433594 9.210540 2.783425 1.391919 2.421169 0.000000 12.300375 4.096463 2.098862 1.325310 1.357539 4.154127 4.305499 5.669149 5.827235 6.280808 4.153844 3.498105 6.295521 5.315217 4.696486 7.787408 2.095235 8.696560 8.461476 10.049626 9.843078 0.000000 1.761202 6.924599 8.656565 9.300584 10.815170 6.570343 7.384771 5.059009 6.549617 5.273039 8.502376 7.212041 4.307324 8.234733 9.621047 2.796447 9.668821 2.399367 2.399554 1.390140 1.391938 10.551874 0.000000 9.667446 3.273365 2.563593 3.394125 3.715373 2.166115 1.095853 3.144456 2.135108 2.879490 2.121624 2.456755 4.348601 3.479002 2.583111 5.549465 2.831459 6.159197 6.386113 7.396410 7.586538 3.926587 8.019741 0.000000 6.493385 2.372146 4.572546 4.972707 6.593264 2.101386 2.848223 1.096622 2.636290 2.133947 3.722374 3.414026 2.137795 3.559740 5.032886 2.684284 5.677140 3.788306 2.905447 4.763487 4.088323 6.166264 4.871274 3.757704 0.000000 7.844256 3.715324 5.090135 5.600825 6.583908 3.018755 2.188062 2.746956 1.092963 2.150371 2.745305 4.349087 4.218319 2.657950 3.398362 4.703470 5.759868 5.323166 5.069779 6.166211 5.945727 6.439812 6.432317 3.020076 2.536785 0.000000 8.646680 4.534138 4.818452 5.632332 6.022857 3.409641 2.206019 3.372636 1.091951 2.207253 3.097470 4.236084 4.714716 3.741480 3.176866 5.360159 5.107354 5.674889 6.094765 6.624205 6.989388 6.246992 7.214294 2.351283 3.700606 1.758734 0.000000 7.253663 4.154028 4.232658 5.326894 5.973555 2.805903 2.822763 2.173202 2.181862 1.098394 4.339188 3.096354 2.829101 5.055976 5.007108 3.513623 4.744049 3.632705 4.643547 4.805432 5.614289 6.202148 5.667928 2.851519 3.053972 3.058707 2.485106 0.000000 6.001839 4.429266 5.500580 6.359946 7.346920 3.411935 3.414183 2.193734 2.208998 1.091526 4.673866 4.282447 2.947814 4.855753 5.438529 2.965130 6.210601 3.106777 3.726599 3.947091 4.454824 7.360844 4.535536 3.910671 2.462926 2.442211 2.696589 1.761975 0.000000 10.657530 2.663680 3.036957 2.747340 3.766109 2.750932 2.135252 4.097772 3.517728 4.501682 1.095679 3.453757 5.345067 2.138483 2.136163 6.567120 3.624706 7.553521 6.983711 8.732913 8.238733 3.215563 9.023867 2.478711 4.175640 3.732936 4.040910 4.911710 5.435616 0.000000 8.738560 2.588649 2.074555 2.741760 4.183458 2.173631 3.514850 2.855440 4.421603 3.862680 4.521867 1.090519 2.699864 5.336152 5.706379 4.191241 3.221171 5.050015 5.052309 6.411191 6.411077 3.889023 6.979780 3.536602 3.641550 5.104087 5.178338 3.719480 4.762087 4.225280 0.000000 8.841610 3.357993 2.061988 3.317151 3.922133 2.187899 2.822056 2.762662 3.497749 3.006355 4.142994 1.091037 3.048603 5.242062 4.977347 4.425032 2.649539 4.929432 5.540911 6.309344 6.800370 4.147549 7.113720 2.441830 3.790809 4.441557 3.960534 2.487084 3.990261 4.135792 1.776490 0.000000 6.525587 3.768272 4.174592 5.067045 6.282828 2.957407 4.126314 2.173549 4.135863 2.833036 5.515348 2.743644 1.095044 6.054932 6.644711 2.137701 5.088961 2.638501 3.394941 4.022992 4.557948 6.202181 4.792509 4.325947 3.053408 4.748586 4.855760 2.615136 3.266672 5.684926 2.471219 2.529154 0.000000 6.526046 2.859780 4.293373 4.731229 6.478670 2.773202 4.261643 2.151793 4.523373 3.513875 5.314785 2.985998 1.094647 5.527331 6.697785 2.141467 5.503883 3.336359 2.716262 4.515614 4.072775 6.022322 4.793736 4.772937 2.499337 4.837883 5.485022 3.784054 3.941524 5.334625 2.422879 3.396958 1.763921 0.000000 9.533598 0.970685 2.533292 2.044942 4.157652 1.964084 2.867612 3.232352 4.140609 4.355844 2.926360 2.459999 3.936163 3.352592 4.345527 5.244318 3.772385 6.424498 5.574059 7.637315 6.928562 3.255649 7.840340 3.378088 3.331347 4.395232 5.028404 4.762799 5.258728 2.344355 2.632176 3.512215 4.366687 3.520941 0.000000 10.640882 3.782865 5.361691 4.965879 6.135501 4.218951 3.518542 5.015903 4.164186 5.345029 2.168461 5.437303 6.390553 1.094034 2.794989 7.238711 6.033978 8.291439 7.251669 9.222268 8.289657 5.473133 9.208454 4.279155 4.557882 3.699951 4.692628 6.115227 5.946151 2.420496 6.091410 6.107414 7.040419 6.399352 3.825594 0.000000 9.003352 2.437726 4.750057 4.531818 6.118744 2.977609 2.797706 3.490212 3.306473 4.099859 2.184398 4.402216 4.774467 1.090009 3.481824 5.543841 5.712766 6.667052 5.499355 7.584828 6.570706 5.421402 7.529091 3.816414 2.884381 2.814921 4.163759 4.980508 4.649058 2.534000 4.900197 5.107148 5.541908 4.761599 2.858944 1.768676 0.000000 9.393498 3.888004 5.570631 5.587452 6.673951 3.867726 2.946982 4.202267 2.918390 4.160377 2.187850 5.271833 5.683842 1.094118 2.742330 6.306479 6.243666 7.185433 6.368438 8.007945 7.275693 6.256859 8.036248 3.834201 3.699647 2.180807 3.393097 5.030864 4.561656 3.060417 6.006998 5.705225 6.346314 5.964118 4.295739 1.759270 1.775320 0.000000 11.630995 4.757453 4.032562 4.314276 3.993519 4.154792 2.770543 5.243127 3.609323 4.896681 2.189229 4.554137 6.593349 3.486034 1.094343 7.733306 3.828589 8.384291 8.395134 9.539382 9.547498 4.244971 10.059036 2.368111 5.549470 4.056586 3.403647 5.012524 5.770239 2.476501 5.592246 4.687705 6.675615 6.920846 4.590081 3.771465 4.339501 3.780904 0.000000 10.814869 4.947671 5.147392 5.460005 5.612276 4.355399 2.805224 5.027713 2.941509 4.457249 2.183631 5.230643 6.528708 2.816037 1.094940 7.395020 5.245541 8.003494 7.894478 8.985071 8.885965 5.693872 9.379031 2.921957 5.080784 2.989686 2.630385 4.848115 5.078059 3.060085 6.245232 5.337384 6.800688 6.986652 5.081273 3.225102 3.794142 2.591113 1.771100 0.000000 11.967209 4.969931 5.104020 4.992357 5.143742 4.791641 3.487288 5.823547 4.218484 5.658003 2.179837 5.565589 7.275638 2.735967 1.093786 8.305546 5.185216 9.112956 8.699940 10.168848 9.795577 4.991692 10.468983 3.607052 5.799701 4.212770 4.195178 6.072788 6.407361 2.490146 6.499571 5.935847 7.597626 7.492260 4.811065 2.560875 3.765096 3.003019 1.767940 1.765083 0.000000 11.340682 4.900855 2.136276 3.234198 2.148304 3.986660 3.865294 5.058028 4.881045 5.029493 4.610328 2.884268 5.578387 6.080803 4.823976 6.968464 1.079256 7.409534 8.051434 8.772456 9.324070 3.152414 9.630608 2.913969 5.957731 5.870055 4.932552 4.441557 6.060547 4.333938 3.608190 2.548831 5.046890 5.794983 4.589590 6.671206 6.306134 6.642271 4.042698 5.389378 5.613805 0.000000 4.870822 5.806980 6.389581 7.383315 8.395487 4.903355 5.662279 3.617921 5.005499 3.476464 7.119217 4.974111 2.744570 7.479875 8.060692 2.151156 7.121426 1.085089 3.386340 2.141833 3.868476 8.468652 3.379069 5.881616 4.206867 5.465760 5.475878 3.209530 3.147989 7.561992 4.870373 4.475562 2.413367 3.642722 6.556160 8.550213 7.018976 7.445329 8.155104 7.909838 9.075804 6.836302 0.000000 4.871976 4.099895 6.470067 6.716054 8.620379 4.336960 5.460285 3.231121 5.224704 4.318608 6.243079 5.205173 2.720599 5.822551 7.639347 2.151786 7.712060 3.385219 1.085275 3.869251 2.142008 8.028263 3.380812 6.296649 2.668721 5.015473 6.228836 5.023240 4.179837 6.507154 4.870847 5.606912 3.736127 2.557399 4.971043 6.648128 4.884202 5.968756 8.172660 7.709825 8.317883 8.026291 4.287302 0.000000 2.863626 7.696691 8.756413 9.659024 10.804494 6.976534 7.645811 5.497248 6.703993 5.282619 8.985931 7.313453 4.696091 9.037739 9.914847 3.415956 9.545278 2.159524 3.866550 1.082572 3.399494 10.803868 2.147935 8.024938 5.696792 6.859752 7.124869 5.285743 4.524180 9.551272 7.170343 6.900468 4.714680 5.446923 8.554453 10.095950 8.507496 8.805647 10.162652 9.600679 10.884555 9.272430 2.475602 4.951789 0.000000 2.863942 6.506325 8.815997 9.159632 10.980988 6.591456 7.498473 5.251382 6.870393 5.872181 8.310038 7.473132 4.682274 7.723240 9.576675 3.416151 9.994519 3.865970 2.157667 3.398980 1.082571 10.462909 2.149205 8.335004 4.677886 6.507830 7.719953 6.548615 5.295317 8.740800 7.170987 7.683400 5.510487 4.789363 7.410304 8.546027 6.853928 7.599246 10.178009 9.437922 10.262326 10.182511 4.951000 2.476487 4.288365 0.000000 13.120568 4.701935 3.138464 2.103767 2.151317 4.995765 5.120210 6.525554 6.664079 7.206707 4.700935 4.480729 7.165719 5.703885 5.177857 8.640045 3.137645 9.621461 9.209890 10.956651 10.591758 1.079077 11.381929 4.835672 6.910000 7.174867 7.098099 7.205666 8.272961 3.663657 4.782969 5.198822 7.149108 6.799389 3.776919 5.661628 5.820283 6.702393 4.793782 6.238687 5.256707 4.165673 9.451079 8.683939 11.749327 11.142184 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496158 0.0972881 0.0910224 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.25D-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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37549020310 -1400.37549020 1 1.395143992752e+03 -7.431952268192e+03 2.559762273369e+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 5.0451 245.75 0.0066 0.000 88 90 -0.10625 88 91 0.30464 88 92 0.11175 89 90 0.58002 89 91 0.18786 -1400.19008678 2 Singlet-A 5.5606 222.97 0.1959 0.000 88 90 -0.22161 89 90 -0.21895 89 91 0.61140 3 Singlet-A 5.6597 219.06 0.0149 0.000 87 92 0.12244 89 92 0.68481 4 Singlet-A 5.7574 215.35 0.0070 0.000 89 93 0.56584 89 94 0.33433 89 95 0.14613 89 97 -0.13755 5 Singlet-A 5.9885 207.04 0.0174 0.000 85 92 0.15282 87 90 0.23319 87 91 -0.23770 87 92 0.54527 88 92 -0.14134 89 92 -0.12442 6 Singlet-A 6.0241 205.81 0.0036 0.000 89 93 -0.38083 89 94 0.38723 89 95 0.21932 89 96 0.10768 89 97 -0.28682 89 98 0.12306 7 Singlet-A 6.0917 203.53 0.0044 0.000 84 92 0.12513 85 90 0.10779 85 91 -0.17982 85 92 0.55769 87 90 -0.30564 8 Singlet-A 6.1053 203.08 0.0025 0.000 85 92 0.24565 87 90 0.54241 87 92 -0.27242 88 90 -0.12676 88 91 -0.10724 9 Singlet-A 6.1981 200.03 0.0221 0.000 87 91 0.60456 87 92 0.25388 88 90 0.11664 88 91 -0.17426 10 Singlet-A 6.2261 199.14 0.0049 0.000 89 94 0.18054 89 95 0.35680 89 97 0.50925 89 98 -0.23006 PT51669.900S Mon Aug 30 16:38:00 2021 GINC-CIBELES2-300 PAULAPLA 30-Aug-2021 0 Electronic spectrum ipconazole_RRR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3754902 RMSD=6.364e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 6.8892914153 -0.188433763 -0.0192877078 0 -1.5552299286 -0.0433671588 -1.6655126438 0 -3.3850080632 1.4849750746 0.1190987278 0 -4.0038769342 1.3110624942 -1.0785440583 0 -5.5339439225 1.5841087671 0.5601226913 0 -1.3885502993 0.0400605734 -0.2538784992 0 -2.0553258827 -1.1270788287 0.5838825034 0 0.1283882095 -0.0979457845 0.026054565 0 -0.8889805581 -1.8233361729 1.3256367198 0 0.2075511819 -0.7546189023 1.4066567323 0 -3.0156163153 -2.0520232884 -0.1968188187 0 -1.9310911991 1.4076556871 0.2230926378 0 0.9763819662 1.167835525 -0.1741133462 0 -2.3171409277 -3.0083419991 -1.1757274411 0 -3.9066141782 -2.8383281773 0.7772846959 0 2.4574148207 0.8682561532 -0.1377834595 0 -4.3186010305 1.6401517977 1.0797024461 0 3.2232956026 1.1130342605 1.0047772784 0 3.0887892987 0.2908668553 -1.2450837555 0 4.5794478795 0.7939719467 1.05175285 0 4.4417855581 -0.034946742 -1.2189300427 0 -5.2883302981 1.3791470812 -0.759186375 0 5.1766081656 0.2196167114 -0.0644926508 0 -2.6693555678 -0.6451159782 1.3530204612 0 0.4654714084 -0.8376427131 -0.7100187767 0 -0.5125571096 -2.6701711899 0.7462023748 0 -1.1914033283 -2.2085727513 2.3015928337 0 -0.0167392733 -0.0213062893 2.1930505331 0 1.1979548347 -1.1613211193 1.619080333 0 -3.6714254793 -1.4002084116 -0.7846654997 0 -1.506686931 2.2064514573 -0.3860355572 0 -1.6764417477 1.5841514959 1.2692115199 0 0.740430774 1.9077215345 0.5979076608 0 0.717401528 1.611368267 -1.1407876999 0 -2.4474387607 0.2640641044 -1.8928422676 0 -3.0614455941 -3.5108070456 -1.8005877405 0 -1.6285632633 -2.4743896147 -1.8306130142 0 -1.7639384177 -3.7894176549 -0.645649978 0 -4.4802803449 -2.1693091113 1.4260574886 0 -3.3069832775 -3.4959772831 1.4151193366 0 -4.6173702497 -3.4667256708 0.2329400603 0 -4.070418811 1.7924247484 2.1189388834 0 2.7576622252 1.5609696605 1.8765327067 0 2.5143007627 0.09341825 -2.1444156501 0 5.1654215132 0.9889933205 1.940889423 0 4.9232401662 -0.4775929714 -2.0816155205 0 -6.0642524872 1.279630948 -1.5024557113 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=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_RRR/gas/CONF1/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RRR CONF1 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 2076.7280224369 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 -0.0575105685 0.000000 8.604710 0.000000 10.410604 2.978046 0.000000 11.046793 2.859175 1.359262 0.000000 12.562420 4.840692 2.195963 2.258515 0.000000 8.284317 1.423887 2.492536 3.022491 4.497885 0.000000 9.013936 2.546430 2.967643 3.536248 4.410429 1.583871 0.000000 6.761661 2.387247 3.854640 4.503450 5.930981 1.548713 2.477679 0.000000 8.061218 3.543889 4.316342 5.030618 5.811401 2.493328 1.547687 2.387661 0.000000 6.855621 3.612686 4.424937 5.308426 6.257079 2.436480 2.436452 1.530865 1.533331 0.000000 10.080262 2.885219 3.570240 3.614477 4.487359 2.650927 1.545048 3.708484 2.625404 3.826644 0.000000 8.966906 2.411134 1.459681 2.449496 3.622882 1.546664 2.563295 2.558733 3.569441 3.263441 3.649918 0.000000 6.068438 3.178104 4.382724 5.063742 6.564810 2.621287 3.877169 1.536673 3.830918 2.604950 5.128748 2.944263 0.000000 9.697816 3.100238 4.796542 4.638079 5.869549 3.317355 2.589194 3.986891 3.114595 4.257000 1.536449 4.648308 5.412114 0.000000 11.144866 4.394095 4.404115 4.546538 4.717341 3.960942 2.528448 4.935108 3.230636 4.654494 1.536564 4.715739 6.387344 2.523804 0.000000 4.557649 4.389343 5.880496 6.544417 8.053653 3.935840 4.986681 2.526807 4.537029 3.175044 6.203675 4.436234 1.511465 6.237125 7.421387 0.000000 11.409135 4.243426 1.348494 2.205760 1.322937 3.594986 3.609130 4.889465 4.880423 5.131070 4.118183 2.547163 5.461866 5.540875 4.507546 6.927661 0.000000 4.022692 5.594821 6.677757 7.524059 8.781166 4.899450 5.749705 3.464509 5.063204 3.569923 7.098271 5.221641 2.537993 7.241324 8.154792 1.397117 7.560666 0.000000 4.021955 4.674975 6.722867 7.167597 8.904087 4.592599 5.640710 3.245141 5.186628 4.052937 6.622066 5.348080 2.525533 6.333535 7.925750 1.399331 7.880015 2.399151 0.000000 2.729034 6.761578 8.048595 8.858838 10.156117 6.155490 6.923118 4.653977 6.068692 4.651620 8.206316 6.591692 3.824213 8.184265 9.234835 2.433832 8.938237 1.393971 2.783996 0.000000 2.730016 6.013626 8.084503 8.553401 10.261654 5.910141 6.830472 4.489917 6.171728 5.033922 7.792699 6.691344 3.814099 7.384175 9.029928 2.433594 9.210540 2.783425 1.391919 2.421169 0.000000 12.300375 4.096463 2.098862 1.325310 1.357539 4.154127 4.305499 5.669149 5.827235 6.280808 4.153844 3.498105 6.295521 5.315217 4.696486 7.787408 2.095235 8.696560 8.461476 10.049626 9.843078 0.000000 1.761202 6.924599 8.656565 9.300584 10.815170 6.570343 7.384771 5.059009 6.549617 5.273039 8.502376 7.212041 4.307324 8.234733 9.621047 2.796447 9.668821 2.399367 2.399554 1.390140 1.391938 10.551874 0.000000 9.667446 3.273365 2.563593 3.394125 3.715373 2.166115 1.095853 3.144456 2.135108 2.879490 2.121624 2.456755 4.348601 3.479002 2.583111 5.549465 2.831459 6.159197 6.386113 7.396410 7.586538 3.926587 8.019741 0.000000 6.493385 2.372146 4.572546 4.972707 6.593264 2.101386 2.848223 1.096622 2.636290 2.133947 3.722374 3.414026 2.137795 3.559740 5.032886 2.684284 5.677140 3.788306 2.905447 4.763487 4.088323 6.166264 4.871274 3.757704 0.000000 7.844256 3.715324 5.090135 5.600825 6.583908 3.018755 2.188062 2.746956 1.092963 2.150371 2.745305 4.349087 4.218319 2.657950 3.398362 4.703470 5.759868 5.323166 5.069779 6.166211 5.945727 6.439812 6.432317 3.020076 2.536785 0.000000 8.646680 4.534138 4.818452 5.632332 6.022857 3.409641 2.206019 3.372636 1.091951 2.207253 3.097470 4.236084 4.714716 3.741480 3.176866 5.360159 5.107354 5.674889 6.094765 6.624205 6.989388 6.246992 7.214294 2.351283 3.700606 1.758734 0.000000 7.253663 4.154028 4.232658 5.326894 5.973555 2.805903 2.822763 2.173202 2.181862 1.098394 4.339188 3.096354 2.829101 5.055976 5.007108 3.513623 4.744049 3.632705 4.643547 4.805432 5.614289 6.202148 5.667928 2.851519 3.053972 3.058707 2.485106 0.000000 6.001839 4.429266 5.500580 6.359946 7.346920 3.411935 3.414183 2.193734 2.208998 1.091526 4.673866 4.282447 2.947814 4.855753 5.438529 2.965130 6.210601 3.106777 3.726599 3.947091 4.454824 7.360844 4.535536 3.910671 2.462926 2.442211 2.696589 1.761975 0.000000 10.657530 2.663680 3.036957 2.747340 3.766109 2.750932 2.135252 4.097772 3.517728 4.501682 1.095679 3.453757 5.345067 2.138483 2.136163 6.567120 3.624706 7.553521 6.983711 8.732913 8.238733 3.215563 9.023867 2.478711 4.175640 3.732936 4.040910 4.911710 5.435616 0.000000 8.738560 2.588649 2.074555 2.741760 4.183458 2.173631 3.514850 2.855440 4.421603 3.862680 4.521867 1.090519 2.699864 5.336152 5.706379 4.191241 3.221171 5.050015 5.052309 6.411191 6.411077 3.889023 6.979780 3.536602 3.641550 5.104087 5.178338 3.719480 4.762087 4.225280 0.000000 8.841610 3.357993 2.061988 3.317151 3.922133 2.187899 2.822056 2.762662 3.497749 3.006355 4.142994 1.091037 3.048603 5.242062 4.977347 4.425032 2.649539 4.929432 5.540911 6.309344 6.800370 4.147549 7.113720 2.441830 3.790809 4.441557 3.960534 2.487084 3.990261 4.135792 1.776490 0.000000 6.525587 3.768272 4.174592 5.067045 6.282828 2.957407 4.126314 2.173549 4.135863 2.833036 5.515348 2.743644 1.095044 6.054932 6.644711 2.137701 5.088961 2.638501 3.394941 4.022992 4.557948 6.202181 4.792509 4.325947 3.053408 4.748586 4.855760 2.615136 3.266672 5.684926 2.471219 2.529154 0.000000 6.526046 2.859780 4.293373 4.731229 6.478670 2.773202 4.261643 2.151793 4.523373 3.513875 5.314785 2.985998 1.094647 5.527331 6.697785 2.141467 5.503883 3.336359 2.716262 4.515614 4.072775 6.022322 4.793736 4.772937 2.499337 4.837883 5.485022 3.784054 3.941524 5.334625 2.422879 3.396958 1.763921 0.000000 9.533598 0.970685 2.533292 2.044942 4.157652 1.964084 2.867612 3.232352 4.140609 4.355844 2.926360 2.459999 3.936163 3.352592 4.345527 5.244318 3.772385 6.424498 5.574059 7.637315 6.928562 3.255649 7.840340 3.378088 3.331347 4.395232 5.028404 4.762799 5.258728 2.344355 2.632176 3.512215 4.366687 3.520941 0.000000 10.640882 3.782865 5.361691 4.965879 6.135501 4.218951 3.518542 5.015903 4.164186 5.345029 2.168461 5.437303 6.390553 1.094034 2.794989 7.238711 6.033978 8.291439 7.251669 9.222268 8.289657 5.473133 9.208454 4.279155 4.557882 3.699951 4.692628 6.115227 5.946151 2.420496 6.091410 6.107414 7.040419 6.399352 3.825594 0.000000 9.003352 2.437726 4.750057 4.531818 6.118744 2.977609 2.797706 3.490212 3.306473 4.099859 2.184398 4.402216 4.774467 1.090009 3.481824 5.543841 5.712766 6.667052 5.499355 7.584828 6.570706 5.421402 7.529091 3.816414 2.884381 2.814921 4.163759 4.980508 4.649058 2.534000 4.900197 5.107148 5.541908 4.761599 2.858944 1.768676 0.000000 9.393498 3.888004 5.570631 5.587452 6.673951 3.867726 2.946982 4.202267 2.918390 4.160377 2.187850 5.271833 5.683842 1.094118 2.742330 6.306479 6.243666 7.185433 6.368438 8.007945 7.275693 6.256859 8.036248 3.834201 3.699647 2.180807 3.393097 5.030864 4.561656 3.060417 6.006998 5.705225 6.346314 5.964118 4.295739 1.759270 1.775320 0.000000 11.630995 4.757453 4.032562 4.314276 3.993519 4.154792 2.770543 5.243127 3.609323 4.896681 2.189229 4.554137 6.593349 3.486034 1.094343 7.733306 3.828589 8.384291 8.395134 9.539382 9.547498 4.244971 10.059036 2.368111 5.549470 4.056586 3.403647 5.012524 5.770239 2.476501 5.592246 4.687705 6.675615 6.920846 4.590081 3.771465 4.339501 3.780904 0.000000 10.814869 4.947671 5.147392 5.460005 5.612276 4.355399 2.805224 5.027713 2.941509 4.457249 2.183631 5.230643 6.528708 2.816037 1.094940 7.395020 5.245541 8.003494 7.894478 8.985071 8.885965 5.693872 9.379031 2.921957 5.080784 2.989686 2.630385 4.848115 5.078059 3.060085 6.245232 5.337384 6.800688 6.986652 5.081273 3.225102 3.794142 2.591113 1.771100 0.000000 11.967209 4.969931 5.104020 4.992357 5.143742 4.791641 3.487288 5.823547 4.218484 5.658003 2.179837 5.565589 7.275638 2.735967 1.093786 8.305546 5.185216 9.112956 8.699940 10.168848 9.795577 4.991692 10.468983 3.607052 5.799701 4.212770 4.195178 6.072788 6.407361 2.490146 6.499571 5.935847 7.597626 7.492260 4.811065 2.560875 3.765096 3.003019 1.767940 1.765083 0.000000 11.340682 4.900855 2.136276 3.234198 2.148304 3.986660 3.865294 5.058028 4.881045 5.029493 4.610328 2.884268 5.578387 6.080803 4.823976 6.968464 1.079256 7.409534 8.051434 8.772456 9.324070 3.152414 9.630608 2.913969 5.957731 5.870055 4.932552 4.441557 6.060547 4.333938 3.608190 2.548831 5.046890 5.794983 4.589590 6.671206 6.306134 6.642271 4.042698 5.389378 5.613805 0.000000 4.870822 5.806980 6.389581 7.383315 8.395487 4.903355 5.662279 3.617921 5.005499 3.476464 7.119217 4.974111 2.744570 7.479875 8.060692 2.151156 7.121426 1.085089 3.386340 2.141833 3.868476 8.468652 3.379069 5.881616 4.206867 5.465760 5.475878 3.209530 3.147989 7.561992 4.870373 4.475562 2.413367 3.642722 6.556160 8.550213 7.018976 7.445329 8.155104 7.909838 9.075804 6.836302 0.000000 4.871976 4.099895 6.470067 6.716054 8.620379 4.336960 5.460285 3.231121 5.224704 4.318608 6.243079 5.205173 2.720599 5.822551 7.639347 2.151786 7.712060 3.385219 1.085275 3.869251 2.142008 8.028263 3.380812 6.296649 2.668721 5.015473 6.228836 5.023240 4.179837 6.507154 4.870847 5.606912 3.736127 2.557399 4.971043 6.648128 4.884202 5.968756 8.172660 7.709825 8.317883 8.026291 4.287302 0.000000 2.863626 7.696691 8.756413 9.659024 10.804494 6.976534 7.645811 5.497248 6.703993 5.282619 8.985931 7.313453 4.696091 9.037739 9.914847 3.415956 9.545278 2.159524 3.866550 1.082572 3.399494 10.803868 2.147935 8.024938 5.696792 6.859752 7.124869 5.285743 4.524180 9.551272 7.170343 6.900468 4.714680 5.446923 8.554453 10.095950 8.507496 8.805647 10.162652 9.600679 10.884555 9.272430 2.475602 4.951789 0.000000 2.863942 6.506325 8.815997 9.159632 10.980988 6.591456 7.498473 5.251382 6.870393 5.872181 8.310038 7.473132 4.682274 7.723240 9.576675 3.416151 9.994519 3.865970 2.157667 3.398980 1.082571 10.462909 2.149205 8.335004 4.677886 6.507830 7.719953 6.548615 5.295317 8.740800 7.170987 7.683400 5.510487 4.789363 7.410304 8.546027 6.853928 7.599246 10.178009 9.437922 10.262326 10.182511 4.951000 2.476487 4.288365 0.000000 13.120568 4.701935 3.138464 2.103767 2.151317 4.995765 5.120210 6.525554 6.664079 7.206707 4.700935 4.480729 7.165719 5.703885 5.177857 8.640045 3.137645 9.621461 9.209890 10.956651 10.591758 1.079077 11.381929 4.835672 6.910000 7.174867 7.098099 7.205666 8.272961 3.663657 4.782969 5.198822 7.149108 6.799389 3.776919 5.661628 5.820283 6.702393 4.793782 6.238687 5.256707 4.165673 9.451079 8.683939 11.749327 11.142184 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496158 0.0972881 0.0910224 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= 1.07D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 7.72D-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= 1222 1222 1222 1222 1222 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.38170667208 -1400.44126854414 -0.059561872057 -1400.44113037142 0.000138172718 -1400.44158133481 -0.000450963392 -1400.44160923048 -0.000027895670 -1400.44161535566 -0.000006125182 -1400.44161603987 -0.000000684206 -1400.44161608367 -0.000000043805 -1400.44161609452 -0.000000010851 -1400.44161609509 -0.000000000561 -1400.44161609517 -0.000000000082 -1400.44161609506 0.000000000107 -1400.44161610 12 1.394862657319e+03 -7.432053862413e+03 2.560079077131e+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. PT49957.800S Mon Aug 30 17:12:43 2021 GINC-CIBELES2-300 PAULAPLA 30-Aug-2021 0 Single Point ipconazole_RRR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4416161 RMSD=4.500e-09 Dipole=-0.2267317,0.2698729,0.7054011 Quadrupole=-16.2278438,6.1028018,10.125042,2.3449895,1.7305716,2.6845378 PG=C01 [X(C18H24Cl1N3O1)] 0 6.8892914153 -0.188433763 -0.0192877078 0 -1.5552299286 -0.0433671588 -1.6655126438 0 -3.3850080632 1.4849750746 0.1190987278 0 -4.0038769342 1.3110624942 -1.0785440583 0 -5.5339439225 1.5841087671 0.5601226913 0 -1.3885502993 0.0400605734 -0.2538784992 0 -2.0553258827 -1.1270788287 0.5838825034 0 0.1283882095 -0.0979457845 0.026054565 0 -0.8889805581 -1.8233361729 1.3256367198 0 0.2075511819 -0.7546189023 1.4066567323 0 -3.0156163153 -2.0520232884 -0.1968188187 0 -1.9310911991 1.4076556871 0.2230926378 0 0.9763819662 1.167835525 -0.1741133462 0 -2.3171409277 -3.0083419991 -1.1757274411 0 -3.9066141782 -2.8383281773 0.7772846959 0 2.4574148207 0.8682561532 -0.1377834595 0 -4.3186010305 1.6401517977 1.0797024461 0 3.2232956026 1.1130342605 1.0047772784 0 3.0887892987 0.2908668553 -1.2450837555 0 4.5794478795 0.7939719467 1.05175285 0 4.4417855581 -0.034946742 -1.2189300427 0 -5.2883302981 1.3791470812 -0.759186375 0 5.1766081656 0.2196167114 -0.0644926508 0 -2.6693555678 -0.6451159782 1.3530204612 0 0.4654714084 -0.8376427131 -0.7100187767 0 -0.5125571096 -2.6701711899 0.7462023748 0 -1.1914033283 -2.2085727513 2.3015928337 0 -0.0167392733 -0.0213062893 2.1930505331 0 1.1979548347 -1.1613211193 1.619080333 0 -3.6714254793 -1.4002084116 -0.7846654997 0 -1.506686931 2.2064514573 -0.3860355572 0 -1.6764417477 1.5841514959 1.2692115199 0 0.740430774 1.9077215345 0.5979076608 0 0.717401528 1.611368267 -1.1407876999 0 -2.4474387607 0.2640641044 -1.8928422676 0 -3.0614455941 -3.5108070456 -1.8005877405 0 -1.6285632633 -2.4743896147 -1.8306130142 0 -1.7639384177 -3.7894176549 -0.645649978 0 -4.4802803449 -2.1693091113 1.4260574886 0 -3.3069832775 -3.4959772831 1.4151193366 0 -4.6173702497 -3.4667256708 0.2329400603 0 -4.070418811 1.7924247484 2.1189388834 0 2.7576622252 1.5609696605 1.8765327067 0 2.5143007627 0.09341825 -2.1444156501 0 5.1654215132 0.9889933205 1.940889423 0 4.9232401662 -0.4775929714 -2.0816155205 0 -6.0642524872 1.279630948 -1.5024557113