Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization ipconazole_RSR CONF63 water EM64L-G16RevC.01 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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-2616857/Gau-16578.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616857/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF63/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSR CONF63 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.7346 1.409 0.9672 1.3388 1.4443 1.3312 1.3106 1.3138 1.3431 1.5759 1.5505 1.5413 1.5406 1.5368 1.0979 1.5246 1.5378 1.0956 1.5211 1.0937 1.0902 1.0927 1.0907 1.5294 1.5273 1.0956 1.0906 1.0882 1.5019 1.0902 1.0925 1.0895 1.0932 1.0914 1.0931 1.0918 1.0866 1.3918 1.3939 1.0784 1.3883 1.0834 1.3859 1.0837 1.3846 1.0816 1.3866 1.0816 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 21 109.5525 120.9444 109.4147 129.5045 102.6626 102.2637 115.354 109.0615 109.5343 105.5199 110.5875 106.3282 104.6938 117.1004 108.3447 113.0232 107.2305 106.0385 102.8661 112.8424 109.9543 112.5072 111.3485 107.3517 105.4826 110.3115 112.3478 109.4454 112.8242 106.4568 103.1894 110.409 113.2284 110.6545 113.0941 106.3448 110.3571 113.1588 108.7164 107.713 107.9029 108.8547 113.2786 107.9882 107.1053 109.9012 110.785 107.5666 111.8523 109.2332 110.9551 108.6854 109.4399 106.5058 113.0236 110.9811 110.4942 107.7039 107.0608 107.3246 110.6929 110.4892 113.9198 107.0973 107.7899 106.537 121.5514 120.3969 118.0458 110.6015 122.9665 126.4177 121.4502 119.7417 118.8071 121.4495 119.8158 118.7334 119.0484 120.2405 120.7108 119.0665 120.2723 120.6605 115.0491 121.4954 123.4537 119.5961 119.4641 120.9394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86.8424 -154.668 -38.6786 176.4234 0.283 -66.7848 55.1734 170.7636 108.4957 -129.5462 -13.9559 -0.7971 -179.5037 -176.5061 4.7873 0.3172 179.8514 0.914 179.5654 -0.7742 179.7019 126.4935 0.451 -119.3281 6.0522 -119.9903 120.2306 -108.5297 125.4278 5.6486 -154.1922 -32.7065 87.1098 -29.7101 91.7756 -148.4081 87.7826 -150.7317 -30.9154 63.2722 -57.611 -176.3446 -64.9438 174.1729 55.4394 -179.0157 60.1011 -58.6324 20.1137 -97.9776 143.4172 148.6601 30.5688 -88.0364 -94.8466 147.0622 28.4569 169.1708 -70.0538 51.0131 47.3638 168.1392 -70.7939 -69.8332 50.9421 172.0091 42.4298 -75.8483 165.0447 -79.2835 162.4385 43.3314 160.1481 41.87 -77.2371 178.8821 58.5181 -58.6002 -65.2635 174.3725 57.2542 57.5777 -62.7863 -179.9046 -39.2763 78.8303 -161.9807 79.3946 -162.4988 -43.3099 -162.2764 -44.1698 75.0191 -61.424 59.697 178.6318 174.5988 -64.2802 54.6546 57.2315 178.3525 -62.7127 -57.3508 -175.8169 64.3055 64.9123 -53.5538 -173.4314 -178.3396 63.1943 -56.6832 103.6371 -75.4723 -135.6797 45.2109 -19.7407 161.1499 -179.2768 1.0807 -0.1471 -179.7897 179.2578 -1.1716 0.1177 179.6883 0.0891 -179.7624 179.7349 -0.1166 -0.0309 179.6658 -179.606 0.0907 -179.7378 0.0024 0.1129 179.8531 179.7097 -0.0309 0.0143 -179.7263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2096.5195143742 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= 1.26D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.53D-07 NBFU= 656 Berny optimization. local minimum Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00314 0.00360 0.00401 0.00579 0.00616 0.00679 0.00737 0.00780 0.01184 0.01598 0.01846 0.02193 0.02218 0.02226 0.02247 0.02265 0.02270 0.02275 0.02281 0.02312 0.02378 0.02532 0.02663 0.02687 0.03690 0.03824 0.04113 0.04198 0.04363 0.04597 0.04710 0.04829 0.04990 0.05030 0.05200 0.05308 0.05344 0.05376 0.05424 0.05521 0.05630 0.05678 0.05700 0.05926 0.06181 0.06432 0.06936 0.07214 0.07774 0.08644 0.09310 0.09721 0.10024 0.11729 0.12813 0.13179 0.14529 0.15600 0.15795 0.15983 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16023 0.16093 0.16200 0.16276 0.18046 0.18300 0.19725 0.20913 0.22000 0.22581 0.23223 0.23341 0.23918 0.24365 0.25000 0.25024 0.25688 0.26945 0.27374 0.28227 0.28494 0.28938 0.28987 0.29362 0.30009 0.30656 0.31080 0.32687 0.33528 0.34058 0.34175 0.34192 0.34420 0.34451 0.34479 0.34523 0.34557 0.34632 0.34701 0.34752 0.34776 0.34817 0.34994 0.35099 0.35226 0.35564 0.35603 0.35804 0.35808 0.36003 0.36202 0.36222 0.40128 0.41722 0.43075 0.43324 0.45284 0.47037 0.47552 0.48042 0.49397 0.50049 0.52846 0.54114 0.56426 0.60561 0.64309 -4.24553739e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.91867 1.95698 1.90860 1.97236 1.86910 1.80165 1.91950 1.96816 1.92856 1.97478 1.87155 1.93316 1.96852 1.88368 1.88892 1.88810 1.89972 1.98079 1.87598 1.86910 1.90823 1.92703 1.90049 1.95987 1.89253 1.92346 1.90405 1.91467 1.86667 1.96723 1.92991 1.92426 1.88352 1.87706 1.87879 1.92402 1.92647 1.97731 1.87915 1.88132 1.87207 2.11761 2.10240 2.06291 1.92814 2.14302 2.21184 2.11903 2.08674 2.07741 2.11892 2.08680 2.07747 2.07223 2.10603 2.10493 2.07250 2.10714 2.10354 2.00080 2.12528 2.15707 2.08224 2.08016 2.12078 1.52489 -2.69275 -0.66387 3.06566 0.00779 -1.24079 0.87146 2.91125 1.79821 -2.37272 -0.33292 -0.01728 -3.13976 -3.06564 0.09507 0.00408 3.13836 0.01838 3.13991 -0.01404 3.13502 2.17870 -0.02800 -2.11271 0.08030 -2.12640 2.07207 -1.93949 2.13699 0.05227 -2.66224 -0.53950 1.54491 -0.49940 1.62334 -2.57543 1.57209 -2.58836 -0.50395 1.10940 -0.98464 -3.07516 -1.11454 3.07461 0.98408 -3.12103 1.06812 -1.02241 0.37401 -1.68028 2.52584 2.61583 0.56154 -1.51553 -1.61760 2.61130 0.53422 2.93496 -1.22814 0.87107 0.80787 2.92796 -1.25602 -1.25321 0.86688 2.96609 0.73613 -1.32193 2.87329 -1.38116 2.84396 0.75599 2.79171 0.73364 -1.35433 -3.12298 1.05502 -0.98275 -1.10234 3.07566 1.03789 1.04972 -1.05546 -3.09323 -0.69770 1.35402 -2.83042 1.36338 -2.86809 -0.76934 -2.83968 -0.78797 1.31078 -1.08859 1.02133 3.09694 3.02828 -1.14498 0.93063 0.97260 3.08252 -1.12505 -1.02632 -3.10006 1.08347 1.11866 -0.95508 -3.05474 -3.11630 1.09315 -1.00651 1.81578 -1.30047 -2.36889 0.79805 -0.32942 2.83752 -3.11643 0.02406 0.00037 3.14087 3.11596 -0.02760 -0.00107 3.13855 0.00171 -3.14053 -3.13879 0.00215 -0.00034 3.13768 -3.13997 -0.00196 3.14127 -0.00320 0.00032 3.13904 3.14125 0.00252 0.00322 -3.13550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001525 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.911371e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7714 1.4354 0.9686 1.3643 1.4588 1.3415 1.3233 1.3297 1.3593 1.5877 1.5593 1.5455 1.5495 1.5451 1.0958 1.5354 1.5484 1.0943 1.5299 1.0941 1.0916 1.0944 1.0916 1.5383 1.5357 1.0963 1.0903 1.0888 1.509 1.091 1.0922 1.0916 1.0961 1.0943 1.0951 1.0945 1.0888 1.3987 1.4007 1.0782 1.3952 1.0846 1.393 1.085 1.3895 1.0829 1.3915 1.0828 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.9544 120.9017 109.3021 129.5849 102.8043 102.7713 114.8059 109.0632 108.7191 105.6856 111.3105 106.922 104.5933 116.8129 107.5212 113.5359 107.5332 106.4133 102.892 112.3633 109.9017 112.8159 111.5721 107.323 105.3223 109.9318 112.1271 109.3547 113.0078 107.0908 103.2268 109.9793 112.7671 110.4986 113.1469 107.2314 110.7633 112.788 107.9273 108.2254 108.1802 108.8457 113.4898 107.4876 107.092 109.3325 110.4123 108.8889 112.2913 108.4361 110.2064 109.0946 109.7012 106.9522 112.7144 110.5766 110.2521 107.9173 107.5465 107.6465 110.2381 110.3782 113.2933 107.6674 107.7912 107.2602 121.3302 120.4588 118.1956 110.4745 122.7861 126.7292 121.4114 119.5619 119.0267 121.4052 119.5649 119.0299 118.7303 120.6663 120.6034 118.7462 120.7297 120.5238 114.637 121.77 123.5917 119.3039 119.1849 121.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 87.3584 -154.293 -38.0454 175.6544 0.453 -71.0901 49.9326 166.8035 103.03 -135.9472 -19.0763 -0.9886 -179.8985 -175.6446 5.4456 0.2207 179.8171 1.0439 179.9004 -0.7899 179.6219 124.8401 -1.5965 -121.0403 4.6072 -121.8294 118.7268 -111.1184 122.445 3.0012 -152.5435 -30.9211 88.5096 -28.6192 93.0032 -147.5661 90.0661 -148.3115 -28.8808 63.566 -56.4143 -176.1912 -63.8555 176.1643 56.3874 -178.8175 61.2022 -58.5747 21.4248 -96.2776 144.7156 149.8732 32.1708 -86.836 -92.6863 149.6113 30.6045 168.1636 -70.3648 49.9109 46.2889 167.7605 -71.9638 -71.801 49.6707 169.9464 42.1805 -75.738 164.6307 -79.1343 162.9472 43.3159 159.9558 42.0373 -77.594 -178.913 60.4673 -56.289 -63.1392 176.2411 59.4848 60.1627 -60.4571 -177.2134 -39.9741 77.5803 -162.17 78.1174 -164.3282 -44.0786 -162.7015 -45.1471 75.1026 -62.3736 58.516 177.44 173.5055 -65.6049 53.3191 55.7251 176.6148 -64.4613 -58.7984 -177.6151 62.0843 64.1009 -54.7158 -175.0164 -178.5456 62.6377 -57.6629 104.033 -74.5144 -135.7282 45.7244 -18.8759 162.5767 -178.5584 1.3788 0.0209 179.9581 178.5312 -1.5812 -0.061 179.8266 0.0982 -179.9391 -179.8393 0.1234 -0.0195 179.7757 -179.9076 -0.1124 179.9815 -0.1828 0.0188 179.8544 179.9801 0.1443 0.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0590395573 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 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 8.647314 0.000000 10.414168 2.934581 0.000000 11.037305 2.888276 1.338796 0.000000 12.540135 4.724012 2.174623 2.238833 0.000000 8.264837 1.408980 2.494209 3.091755 4.457072 0.000000 8.845239 2.523950 3.063922 3.791186 4.487722 1.575909 0.000000 6.736864 2.411711 3.796616 4.482718 5.865989 1.550539 2.489034 0.000000 7.804360 3.564230 4.314865 5.198111 5.831091 2.467483 1.540569 2.386768 0.000000 6.748472 3.615240 4.336025 5.303766 6.187059 2.404457 2.436876 1.524617 1.521142 0.000000 9.686902 2.880904 3.876733 4.190068 4.838652 2.655498 1.536771 3.658913 2.566494 3.765865 0.000000 8.989007 2.411061 1.444260 2.422142 3.584151 1.541327 2.562699 2.474599 3.458704 3.102415 3.766029 0.000000 6.023256 2.721329 4.998029 5.403928 7.015545 2.572977 3.323873 1.537791 3.079382 2.546417 3.992140 3.809769 0.000000 10.230371 4.384909 5.059905 5.504677 5.693321 3.967512 2.517109 4.729745 2.906565 4.389975 1.529371 4.984645 5.019724 0.000000 10.981612 3.141412 3.544868 3.481741 3.941469 3.278511 2.557390 4.636625 3.922514 4.967634 1.527251 3.983712 5.071512 2.468352 0.000000 4.521489 4.175781 6.252906 6.752249 8.335068 3.905277 4.585350 2.517891 3.939377 3.077107 5.342721 4.933607 1.501883 6.178118 6.524718 0.000000 11.392941 4.113028 1.331227 2.179309 1.313784 3.520476 3.584440 4.798067 4.780138 4.996558 4.298874 2.510813 6.079031 5.179432 3.810191 7.309000 0.000000 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7.996293 7.367925 4.288672 8.619552 9.263826 2.786903 9.779082 2.389860 2.389697 1.384649 1.386609 10.599756 0.000000 9.624511 3.222057 2.659813 3.592294 3.756147 2.185864 1.097911 3.216254 2.140282 2.944435 2.121175 2.498758 4.298706 2.784442 2.678647 5.496728 2.798113 6.041289 6.410631 7.300427 7.609620 4.075376 7.988844 0.000000 6.532108 2.895191 3.907896 4.590306 6.066331 2.182693 3.396278 1.095648 3.351601 2.177411 4.636902 2.488741 2.137810 5.763753 5.449394 2.710597 4.974668 3.852844 2.903292 4.835660 4.109694 5.797976 4.926554 3.936649 0.000000 7.472960 3.809405 5.142819 5.858928 6.652006 3.031826 2.177000 2.773159 1.093713 2.148907 2.628888 4.289850 2.883809 2.795763 4.137993 3.653486 5.693166 3.618931 4.946183 4.873342 5.933455 6.669847 5.889668 2.999855 3.822574 0.000000 8.358934 4.535141 4.792223 5.791489 6.036534 3.369555 2.199768 3.362639 1.090166 2.188346 3.074584 4.089757 4.129867 2.925711 4.348888 4.841512 4.978427 4.856794 5.948884 5.953301 6.879748 6.399973 6.869385 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7.131975 3.220171 7.889499 3.381118 3.608728 4.536815 5.096128 4.719990 5.298198 3.053433 2.635976 3.479114 3.306200 3.791540 0.000000 9.530952 4.777284 5.739213 6.349973 6.549723 4.262331 2.835504 4.686855 2.630093 4.135443 2.203403 5.422114 4.839170 1.091631 3.466208 5.769233 5.872234 5.631769 7.095933 6.843075 8.101065 6.763079 7.971325 3.290520 5.755901 2.245336 2.549853 4.753870 4.578443 2.493259 6.344699 5.509425 5.520950 3.998690 5.215664 0.000000 10.814007 4.942679 4.988903 5.636661 5.288401 4.326289 2.774733 5.177645 3.182557 4.642084 2.180176 5.069773 5.747451 1.096113 2.778982 6.859799 4.756842 6.960518 8.065500 8.206224 9.169580 5.746287 9.211921 2.629694 6.132661 3.384432 2.875509 4.918429 5.351769 3.066769 6.114425 5.091138 6.325596 5.104700 5.086724 1.768995 0.000000 11.005867 4.970139 5.783301 6.089631 6.120517 4.821999 3.490013 5.670322 3.976104 5.451880 2.174689 5.870282 5.803099 1.094272 2.672088 6.963288 5.795868 7.008722 8.252575 8.297135 9.380122 6.247900 9.379584 3.784545 6.706766 3.725309 4.010354 6.002712 6.074288 2.514105 6.797835 6.163743 6.224952 4.946018 5.132748 1.763335 1.768079 0.000000 11.628070 3.840109 3.263803 3.464077 3.104509 3.666748 2.807709 5.092346 4.177354 5.218569 2.172777 3.977977 5.810278 2.760093 1.095083 7.221631 3.030853 7.786530 8.197900 9.143539 9.497744 3.316994 9.900550 2.470964 5.821765 4.611905 4.374155 5.361134 6.212076 3.067624 4.906627 4.387200 5.985649 5.422544 3.487058 3.792385 2.598015 3.038266 0.000000 11.724853 3.956243 4.504667 4.338282 4.544611 4.276549 3.511216 5.582948 4.744289 5.901884 2.174098 5.025595 5.841601 2.684343 1.094478 7.272830 4.609330 7.750558 8.350099 9.137298 9.654226 4.333241 9.984580 3.687649 6.429012 4.781389 5.108413 6.333336 6.774887 2.511517 5.812367 5.635163 5.885953 5.231758 3.688825 3.680797 3.079864 2.399327 1.767649 0.000000 11.007393 2.566796 2.983310 2.663312 3.468965 3.036721 2.876278 4.508981 4.366133 5.138366 2.205949 3.553479 4.956766 3.469313 1.088818 6.457819 3.427470 7.213341 7.332541 8.598237 8.697430 2.960301 9.239755 3.055833 5.163454 4.630833 4.954659 5.469063 6.114515 2.520064 4.207559 4.344042 4.841809 4.648645 2.054979 4.351395 3.803834 3.678340 1.764475 1.758005 0.000000 11.396462 4.708529 2.128036 3.234262 2.155306 3.821135 3.609856 4.927742 4.592479 4.823376 4.446554 2.864808 6.309391 5.123330 4.146753 7.452509 1.078231 8.210077 8.028774 9.368525 9.206231 3.157645 9.801809 2.636870 5.128697 5.579155 4.599094 4.257527 5.852936 5.361317 3.695036 2.560837 6.590918 6.455301 4.382423 5.769822 4.585784 5.895835 3.411421 5.115359 4.156397 0.000000 4.877283 5.186358 7.275192 7.897078 9.118163 4.790904 4.760866 3.669674 3.675977 3.470258 5.221366 6.085825 2.740428 5.525404 6.663683 2.151625 8.088674 1.084585 3.388225 2.142766 3.872313 8.946745 3.376421 5.692493 4.329922 2.916605 4.306838 4.479619 2.836196 4.683497 6.371310 6.160562 3.612467 2.403663 6.139574 4.771750 6.233266 6.186575 7.309750 7.175717 6.867395 8.059878 0.000000 4.875682 4.543805 6.310776 6.694437 8.496773 4.453179 5.660414 3.196992 5.368298 4.191341 6.610835 4.970102 2.724622 7.718471 7.495407 2.153754 7.502343 3.388274 1.084962 3.872910 2.141145 8.001635 3.377098 6.392208 2.630500 5.379436 6.298021 4.674447 4.037424 6.173645 4.457935 5.239869 2.584968 3.748126 5.307287 7.486785 8.277205 8.495234 8.073149 8.289646 7.088632 7.728150 4.289605 0.000000 2.873860 7.374793 9.338851 10.028644 11.296012 6.923343 7.044632 5.543883 5.813252 5.236209 7.661581 8.010547 4.693030 7.891187 9.107361 3.417553 10.174922 2.158783 3.870828 1.082854 3.406794 11.148363 2.153008 7.879280 5.847700 5.212199 6.261818 6.012140 4.273309 7.155005 8.123749 7.935495 5.420733 4.708836 8.340308 7.049266 8.513104 8.565593 9.706437 9.647651 9.273316 10.052812 2.473829 4.955753 0.000000 2.871602 6.936012 8.605762 9.108544 10.798138 6.692275 7.681181 5.240946 7.008041 5.739016 8.669239 7.196243 4.682860 9.557999 9.732615 3.418039 9.712795 3.870559 2.157441 3.405906 1.082816 10.402277 2.153923 8.398331 4.725212 6.901150 7.768427 6.157243 5.149715 8.209263 6.723970 7.240817 4.795447 5.518393 7.745819 9.111807 10.107834 10.359317 10.293550 10.503340 9.437615 9.786640 4.955108 2.472892 4.298479 0.000000 13.234934 4.726810 3.140604 2.101978 2.152674 5.103591 5.464749 6.580352 6.984123 7.330856 5.394070 4.483404 7.388793 6.519478 4.143197 8.819574 3.143647 9.850543 9.304329 11.156905 10.670526 1.078787 11.507548 5.118941 6.744051 7.570640 7.454201 7.235098 8.401583 5.857545 4.723289 5.197099 7.060923 7.466597 3.786537 7.470409 6.450190 6.751457 3.892583 4.609791 3.385476 4.171530 9.739202 8.727095 11.976536 11.166097 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5935216 0.0968331 0.0896500 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 668 665 665 666 668 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2085.2813604218 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 -0.0594808519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2068.3918215638 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 -0.0575205526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2082.6296029142 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 -0.0589285626 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2085.0677595440 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 -0.0593936460 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2083.4838156668 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 -0.0591749681 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2084.1125248206 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 -0.0592862501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2083.8448223036 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 -0.0592628771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2084.1418586331 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 -0.0592753846 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2084.1940772076 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 -0.0592762733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2084.1927042333 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 -0.0592792428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2084.1845660539 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 -0.0592793763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.02D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.08D-07 NBFU= 657 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= 666 664 664 664 666 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.74681477320 -1400.01160202862 -0.264787255423 -1400.36186299373 -0.350260965110 -1400.37801354704 -0.016150553304 -1400.38965202272 -0.011638475682 -1400.39004233234 -0.000390309622 -1400.39009175982 -0.000049427483 -1400.39009458379 -0.000002823961 -1400.39009482428 -0.000000240496 -1400.39009486308 -0.000000038797 -1400.39009486480 -0.000000001724 -1400.39009486529 -0.000000000484 -1400.39009486528 0.000000000005 -1400.39009486548 -0.000000000196 -1400.39009487 14 1.395729568505e+03 -7.471704885235e+03 2.579117743205e+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. 2.47201625e-01 1.73177616e-01 1.23575327e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.011301852 0.010349568 -0.003107508 0.002328826 -0.004663788 0.014015066 0.004655377 0.007711196 -0.006839758 0.009216975 -0.004036515 0.015209428 -0.012830345 -0.008225155 -0.004229703 0.000769109 0.003568783 -0.011341188 -0.004480827 -0.000325762 -0.001828711 0.004342520 -0.001354904 -0.001926242 -0.002265899 0.005303144 -0.001291843 0.001668826 0.003915504 -0.005287350 -0.000644266 0.000214440 0.001918715 0.006179363 0.002334170 -0.004151921 -0.000492669 0.000730639 0.004815838 -0.003066328 0.004018807 0.000185529 -0.001333227 -0.004346220 0.002146035 -0.001146510 -0.001199782 0.001648430 -0.002038861 0.009129725 -0.013844142 -0.004637704 0.002099277 0.000972645 0.001635855 -0.004698712 0.000195388 -0.001921656 0.004782801 -0.000051479 0.004600966 -0.002355477 -0.000759224 -0.005605012 -0.012738076 0.010448486 -0.005864609 -0.005322632 0.001383142 0.001108284 -0.000844952 0.000877666 -0.000362369 -0.000144320 0.000871580 0.000466763 -0.000314092 0.000729989 -0.000887401 0.000029919 -0.000882207 -0.000242751 -0.001224737 -0.000780280 0.000623661 0.000764949 0.000758767 0.001494020 -0.000053647 0.000072389 0.000211176 -0.000392244 0.001972319 -0.000869657 0.000892028 -0.000015877 -0.000063691 -0.001352639 -0.000152720 -0.000817032 -0.000524159 -0.000729249 -0.001095046 -0.001756750 -0.000090771 0.000668922 0.001267587 -0.000275947 -0.000510698 -0.000968748 -0.001842731 -0.001198356 -0.000374107 0.001716126 -0.000141774 -0.000467918 -0.001865816 -0.001373127 0.000811322 0.001475270 0.002185092 -0.000903578 -0.000431400 0.000505772 0.000824065 0.000239452 -0.001046703 -0.000128639 0.000038910 -0.000359462 -0.001125623 0.000052838 0.000354724 0.001194359 -0.000159366 0.001219263 0.000251314 -0.000220031 -0.000241368 -0.000350417 0.000361457 0.015209428 0.004129838 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39366546505 -1400.39366728728 -0.000001822235 -1400.39366729379 -0.000000006507 -1400.39366730456 -0.000000010773 -1400.39366730558 -0.000000001018 -1400.39366730589 -0.000000000304 -1400.39366730593 -0.000000000049 -1400.39366730587 0.000000000068 -1400.39366731 8 1.395093653288e+03 -7.446525955302e+03 2.566905949273e+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) PT137301.900S Sat Sep 4 13:34:35 2021 2.87846050e-01 1.78799730e-01 1.26826222e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3936673 4.289E-9 6.579E-6 -4.3103465,-7.0545007,11.3648473,-20.4624189,-1.5935395,1.2705802 C01 [X(C18H24Cl1N3O1)] -0.492736 0.1490825 -1.2076007 0.000004522 0.000006035 -0.000004236 0.000005754 0.000013794 0.000005406 -0.000020807 -0.000000619 -0.000007871 0.000001771 -0.000021836 -0.000015388 0.000026054 -0.000011837 -0.000011057 0.000000304 -0.000000592 -0.000003542 -0.000011218 0.000007541 -0.000000132 -0.000000384 -0.000007030 -0.000005969 -0.000005860 0.000000988 0.000004250 -0.000000733 -0.000003213 -0.000007404 0.000008091 0.000003841 0.000006970 0.000012390 0.000004394 -0.000002874 -0.000004025 0.000001724 0.000005249 -0.000003200 0.000004994 -0.000001561 -0.000007133 -0.000005845 0.000005807 0.000003472 -0.000001183 0.000000795 0.000002968 -0.000001025 0.000023061 0.000001783 0.000000169 -0.000000435 -0.000003965 0.000001056 -0.000001700 0.000000337 0.000004404 -0.000001504 0.000004705 0.000003400 -0.000003722 -0.000011102 0.000033034 0.000014549 -0.000011513 -0.000012611 0.000001189 0.000000841 -0.000001800 -0.000002846 0.000000171 -0.000000888 -0.000001527 0.000001524 -0.000001810 -0.000000066 -0.000000955 -0.000001857 0.000002024 -0.000001679 0.000003073 0.000002962 -0.000004243 -0.000001325 -0.000000006 -0.000001173 -0.000001029 0.000000597 -0.000004001 -0.000002416 -0.000002251 -0.000004105 0.000002091 0.000001770 0.000000481 -0.000005459 -0.000000150 0.000000362 -0.000000095 -0.000001256 0.000005944 0.000001160 -0.000000739 0.000003236 -0.000002515 0.000001651 0.000001482 -0.000002230 0.000003911 0.000003704 -0.000002285 0.000001447 -0.000000701 0.000000107 0.000002581 0.000003149 -0.000000885 -0.000002295 0.000005508 0.000000367 -0.000000459 -0.000000905 0.000001823 0.000000249 -0.000000492 -0.000001080 0.000000117 -0.000000357 -0.000000104 -0.000001723 0.000000458 -0.000001240 -0.000000845 -0.000001370 0.000001754 -0.000002651 0.000000909 -0.000002940 -0.000000375 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-DEPAZ02 PAULAPLA Optimization ipconazole_RSR CONF63 water EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF63/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 1.7714 1.4354 0.9686 1.3643 1.4588 1.3415 1.3233 1.3297 1.3593 1.5877 1.5593 1.5455 1.5495 1.5451 1.0958 1.5354 1.5484 1.0943 1.5299 1.0941 1.0916 1.0944 1.0916 1.5383 1.5357 1.0963 1.0903 1.0888 1.509 1.091 1.0922 1.0916 1.0961 1.0943 1.0951 1.0945 1.0888 1.3987 1.4007 1.0782 1.3952 1.0846 1.393 1.085 1.3895 1.0829 1.3915 1.0828 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.9544 120.9017 109.3021 129.5849 102.8043 102.7713 114.8059 109.0632 108.7191 105.6856 111.3105 106.922 104.5933 116.8129 107.5212 113.5359 107.5332 106.4133 102.892 112.3633 109.9017 112.8159 111.5721 107.323 105.3223 109.9318 112.1271 109.3547 113.0078 107.0908 103.2268 109.9793 112.7671 110.4986 113.1469 107.2314 110.7633 112.788 107.9273 108.2254 108.1802 108.8457 113.4898 107.4876 107.092 109.3325 110.4123 108.8889 112.2913 108.4361 110.2064 109.0946 109.7012 106.9522 112.7144 110.5766 110.2521 107.9173 107.5465 107.6465 110.2381 110.3782 113.2933 107.6674 107.7912 107.2602 121.3302 120.4588 118.1956 110.4745 122.7861 126.7292 121.4114 119.5619 119.0267 121.4052 119.5649 119.0299 118.7303 120.6663 120.6034 118.7462 120.7297 120.5238 114.637 121.77 123.5917 119.3039 119.1849 121.511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 87.3584 -154.293 -38.0454 175.6544 0.453 -71.0901 49.9326 166.8035 103.03 -135.9472 -19.0763 -0.9886 -179.8985 -175.6446 5.4456 0.2207 179.8171 1.0439 179.9004 -0.7899 179.6219 124.8401 -1.5965 -121.0403 4.6072 -121.8294 118.7268 -111.1184 122.445 3.0012 -152.5435 -30.9211 88.5096 -28.6192 93.0032 -147.5661 90.0661 -148.3115 -28.8808 63.566 -56.4143 -176.1912 -63.8555 176.1643 56.3874 -178.8175 61.2022 -58.5747 21.4248 -96.2776 144.7156 149.8732 32.1708 -86.836 -92.6863 149.6113 30.6045 168.1636 -70.3648 49.9109 46.2889 167.7605 -71.9638 -71.801 49.6707 169.9464 42.1805 -75.738 164.6307 -79.1343 162.9472 43.3159 159.9558 42.0373 -77.594 -178.913 60.4673 -56.289 -63.1392 176.2411 59.4848 60.1627 -60.4571 -177.2134 -39.9741 77.5803 -162.17 78.1174 -164.3282 -44.0786 -162.7015 -45.1471 75.1026 -62.3736 58.516 177.44 173.5055 -65.6049 53.3191 55.7251 176.6148 -64.4613 -58.7984 -177.6151 62.0843 64.1009 -54.7158 -175.0164 -178.5456 62.6377 -57.6629 104.033 -74.5144 -135.7282 45.7244 -18.8759 162.5767 -178.5584 1.3788 0.0209 179.9581 178.5312 -1.5812 -0.061 179.8266 0.0982 -179.9391 -179.8393 0.1234 -0.0195 179.7757 -179.9076 -0.1124 179.9815 -0.1828 0.0188 179.8544 179.9801 0.1443 0.1844 -179.6514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00202 0.00255 0.00268 0.00322 0.00517 0.00571 0.00695 0.00741 0.01021 0.01303 0.01591 0.01732 0.01755 0.01850 0.02037 0.02109 0.02244 0.02473 0.02563 0.02645 0.02884 0.02901 0.03582 0.03689 0.03867 0.04001 0.04013 0.04064 0.04124 0.04270 0.04353 0.04377 0.04391 0.04494 0.04544 0.04571 0.04700 0.04785 0.04890 0.05189 0.05337 0.05536 0.05871 0.05922 0.06238 0.06459 0.06664 0.07306 0.07541 0.07786 0.08027 0.08564 0.09347 0.10861 0.11117 0.11151 0.11383 0.11731 0.11798 0.11946 0.12056 0.12131 0.12403 0.12509 0.13364 0.13885 0.14392 0.14550 0.14961 0.15001 0.16971 0.17383 0.17827 0.17994 0.18131 0.18528 0.19248 0.19699 0.20001 0.20208 0.20917 0.22012 0.22797 0.22995 0.23830 0.24704 0.24897 0.25578 0.25978 0.26783 0.27461 0.28922 0.29256 0.29531 0.30046 0.30762 0.31912 0.32404 0.32654 0.32671 0.32710 0.32783 0.32875 0.32982 0.33056 0.33347 0.33484 0.33638 0.33805 0.33992 0.34179 0.34259 0.34440 0.34574 0.34893 0.35412 0.35680 0.35699 0.35977 0.36117 0.37213 0.37516 0.38232 0.40568 0.40668 0.41616 0.42760 0.46036 0.46175 0.47840 0.49592 0.50078 0.51305 0.55841 Angle between quadratic step and forces= 75.75 degrees. 1 2 0.00064854 0.00000014 0.00000006 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 3.34739 2.71243 1.83033 2.57807 2.75676 2.53498 2.50075 2.51269 2.56866 3.00035 2.94667 2.92053 2.92807 2.91979 2.07082 2.90152 2.92609 2.06787 2.89109 2.06757 2.06283 2.06818 2.06291 2.90702 2.90200 2.07176 2.06044 2.05761 2.85164 2.06161 2.06398 2.06288 2.07135 2.06788 2.06941 2.06826 2.05757 2.64313 2.64688 2.03756 2.63658 2.04957 2.63244 2.05028 2.62586 2.04630 2.62960 2.04623 2.03861 1.90161 2.11013 1.90768 2.26168 1.79427 1.79370 2.00374 1.90351 1.89751 1.84456 1.94273 1.86614 1.82550 2.03877 1.87660 1.98157 1.87681 1.85726 1.79580 1.96111 1.91815 1.96901 1.94730 1.87314 1.83822 1.91867 1.95699 1.90860 1.97236 1.86909 1.80165 1.91950 1.96816 1.92856 1.97479 1.87154 1.93318 1.96852 1.88369 1.88889 1.88810 1.89972 1.98077 1.87601 1.86911 1.90821 1.92706 1.90047 1.95985 1.89257 1.92346 1.90406 1.91465 1.86667 1.96724 1.92993 1.92426 1.88351 1.87704 1.87879 1.92402 1.92646 1.97734 1.87915 1.88131 1.87204 2.11761 2.10240 2.06290 1.92814 2.14302 2.21184 2.11903 2.08675 2.07741 2.11892 2.08680 2.07746 2.07223 2.10602 2.10493 2.07251 2.10713 2.10354 2.00079 2.12529 2.15708 2.08225 2.08017 2.12077 1.52469 -2.69292 -0.66402 3.06575 0.00791 -1.24076 0.87149 2.91127 1.79821 -2.37273 -0.33294 -0.01725 -3.13982 -3.06558 0.09504 0.00385 3.13840 0.01822 3.13985 -0.01379 3.13499 2.17887 -0.02786 -2.11255 0.08041 -2.12632 2.07217 -1.93938 2.13707 0.05238 -2.66239 -0.53968 1.54478 -0.49950 1.62321 -2.57552 1.57195 -2.58852 -0.50407 1.10944 -0.98462 -3.07512 -1.11449 3.07465 0.98415 -3.12095 1.06818 -1.02232 0.37393 -1.68036 2.52576 2.61578 0.56149 -1.51557 -1.61768 2.61121 0.53415 2.93501 -1.22810 0.87111 0.80789 2.92797 -1.25600 -1.25316 0.86692 2.96612 0.73619 -1.32188 2.87335 -1.38115 2.84397 0.75601 2.79176 0.73369 -1.35427 -3.12262 1.05535 -0.98243 -1.10199 3.07599 1.03821 1.05004 -1.05518 -3.09296 -0.69768 1.35403 -2.83040 1.36340 -2.86807 -0.76932 -2.83968 -0.78797 1.31079 -1.08863 1.02130 3.09691 3.02824 -1.14502 0.93059 0.97259 3.08251 -1.12506 -1.02623 -3.09997 1.08358 1.11877 -0.95497 -3.05461 -3.11621 1.09323 -1.00641 1.81572 -1.30052 -2.36890 0.79804 -0.32945 2.83750 -3.11643 0.02406 0.00037 3.14086 3.11596 -0.02760 -0.00106 3.13857 0.00171 -3.14053 -3.13879 0.00215 -0.00034 3.13768 -3.13998 -0.00196 3.14127 -0.00319 0.00033 3.13905 3.14125 0.00252 0.00322 -3.13551 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00006 -0.00006 0.00003 -0.00001 -0.00003 -0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00041 0.00039 0.00037 0.00007 -0.00011 -0.00009 -0.00004 -0.00003 0.00012 0.00017 0.00019 -0.00002 0.00003 -0.00021 -0.00016 0.00021 -0.00002 0.00013 0.00008 -0.00022 0.00002 -0.00029 -0.00027 -0.00030 -0.00025 -0.00022 -0.00025 -0.00022 -0.00020 -0.00023 0.00027 0.00029 0.00024 0.00021 0.00023 0.00019 0.00022 0.00024 0.00020 -0.00015 -0.00014 -0.00018 -0.00015 -0.00014 -0.00018 -0.00017 -0.00016 -0.00020 0.00019 0.00021 0.00019 0.00015 0.00017 0.00015 0.00022 0.00024 0.00022 -0.00012 -0.00011 -0.00012 -0.00008 -0.00007 -0.00008 -0.00013 -0.00012 -0.00013 -0.00009 -0.00010 -0.00012 -0.00008 -0.00009 -0.00011 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-3.10021 1.08330 1.11851 -0.95523 -3.05490 -3.11646 1.09299 -1.00668 1.81574 -1.30052 -2.36893 0.79800 -0.32944 2.83749 -3.11645 0.02406 0.00037 3.14088 3.11598 -0.02759 -0.00107 3.13855 0.00172 -3.14052 -3.13880 0.00215 -0.00034 3.13767 -3.13997 -0.00195 3.14127 -0.00320 0.00032 3.13904 3.14125 0.00252 0.00323 -3.13550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002672 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.949132e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2084.1845660539 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 -0.0592793763 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.725330 0.000000 10.522163 2.952005 0.000000 11.174957 2.947428 1.364254 0.000000 12.649551 4.729669 2.194380 2.258001 0.000000 8.324467 1.435354 2.512751 3.163392 4.472257 0.000000 8.876191 2.548197 3.089538 3.881405 4.487630 1.587714 0.000000 6.789444 2.440023 3.829758 4.553445 5.901896 1.559313 2.508180 0.000000 7.796325 3.582778 4.369553 5.300820 5.867043 2.482212 1.549470 2.402716 0.000000 6.760996 3.647512 4.395100 5.400870 6.242791 2.420190 2.448320 1.535416 1.529900 0.000000 9.740172 2.888108 3.861487 4.242380 4.767064 2.668570 1.545088 3.696296 2.588468 3.795795 0.000000 9.085565 2.423341 1.458813 2.456322 3.618700 1.545479 2.587056 2.494564 3.511078 3.156268 3.769155 0.000000 6.072298 2.721745 5.019050 5.456578 7.034021 2.581932 3.355745 1.548421 3.103779 2.568840 4.049702 3.819818 0.000000 10.246963 4.397535 5.082417 5.588032 5.655963 3.992983 2.537513 4.771218 2.933030 4.424827 1.538328 5.020436 5.074770 0.000000 11.056424 3.163535 3.482235 3.498162 3.796742 3.289569 2.565856 4.670429 3.945074 4.991534 1.535672 3.955006 5.132959 2.490468 0.000000 4.563589 4.197472 6.302001 6.829282 8.381340 3.927019 4.607632 2.539167 3.941759 3.089436 5.387628 4.973948 1.509021 6.210351 6.581007 0.000000 11.486770 4.104667 1.341453 2.206932 1.329657 3.510170 3.552028 4.814263 4.792645 5.031990 4.206830 2.534092 6.082791 5.124759 3.652380 7.342115 0.000000 4.028776 5.221294 7.297252 7.909153 9.280883 4.843827 5.133769 3.504717 4.131032 3.518671 5.785877 5.998514 2.535428 6.291659 7.150222 1.398682 8.212452 0.000000 4.027150 4.874941 6.775596 7.261459 8.944304 4.659710 5.621538 3.234577 5.062619 3.932785 6.533283 5.391635 2.526244 7.473181 7.597582 1.400670 7.894176 2.401971 0.000000 2.734586 6.540890 8.521375 9.172997 10.546551 6.128532 6.445166 4.693659 5.335616 4.586818 7.153445 7.163106 3.823480 7.577763 8.534462 2.436610 9.431316 1.395217 2.787977 0.000000 2.734587 6.263003 8.072291 8.612773 10.246310 5.980465 6.841948 4.491427 6.090887 4.913032 7.774532 6.655669 3.815560 8.591940 8.914361 2.436359 9.150425 2.787754 1.393025 2.426601 0.000000 12.409676 4.086531 2.100629 1.323342 1.359274 4.228321 4.578782 5.696660 6.060666 6.356867 4.722493 3.499385 6.638057 5.866398 3.647604 8.039545 2.101116 9.048479 8.538461 10.337382 9.887179 0.000000 1.771362 6.962417 8.843759 9.464031 10.964619 6.590785 7.176039 5.075449 6.186118 5.169426 8.022571 7.427288 4.300979 8.617360 9.308896 2.792229 9.834019 2.396100 2.396112 1.389544 1.391523 10.694350 0.000000 9.636448 3.247035 2.688325 3.690210 3.775447 2.183871 1.095833 3.213349 2.150525 2.937622 2.131900 2.511346 4.314932 2.826646 2.680173 5.505070 2.770287 6.039732 6.419262 7.293524 7.611881 4.160324 7.976775 0.000000 6.621188 2.930779 3.937407 4.647522 6.110596 2.188737 3.409514 1.094271 3.366775 2.188705 4.666413 2.500574 2.145711 5.800301 5.471169 2.752354 5.002176 3.909081 2.941595 4.901022 4.160173 5.860100 4.981936 3.923080 0.000000 7.449477 3.792892 5.172602 5.934243 6.660736 3.026276 2.180319 2.774707 1.094112 2.155731 2.654564 4.317865 2.891817 2.830005 4.168320 3.635221 5.682346 3.583099 4.927132 4.828923 5.903749 6.727324 5.842127 3.013005 3.825432 0.000000 8.330559 4.559216 4.864861 5.909801 6.091134 3.390086 2.206044 3.381963 1.091601 2.199473 3.084669 4.159409 4.155589 2.940696 4.360251 4.842191 5.010071 4.843832 5.939499 5.921635 6.854026 6.504210 6.826931 2.354382 4.242151 1.758031 0.000000 7.286100 4.153050 4.150820 5.325258 5.923339 2.773682 2.831894 2.168782 2.170497 1.094434 4.332216 2.950328 3.493008 4.929990 5.341964 3.955403 4.630335 4.442150 4.551898 5.365954 5.456187 6.200920 5.796907 2.921200 2.425421 3.055053 2.466224 0.000000 5.827034 4.488839 5.465288 6.447394 7.331374 3.404533 3.421451 2.201470 2.201202 1.091646 4.621213 4.173865 2.739457 5.077982 5.932016 2.700945 6.109350 2.805303 3.533345 3.689536 4.273299 7.436567 4.319229 3.960106 2.679403 2.444245 2.681413 1.759917 0.000000 9.250438 2.644832 4.440711 4.636898 5.550744 2.818807 2.152218 3.609830 2.906016 3.958805 1.096328 4.171470 3.535020 2.149603 2.155899 4.871584 5.021104 5.255599 6.056874 6.640116 7.295330 5.277986 7.524449 3.026222 4.609520 2.611787 3.616794 4.703698 4.645950 0.000000 8.878877 2.638605 2.067105 2.658990 4.201941 2.166343 3.528570 2.715935 4.324635 3.682825 4.646091 1.090339 3.891820 5.983386 4.787504 4.923017 3.266794 6.108870 5.070659 7.189578 6.319618 3.848120 7.259467 3.587021 2.313663 5.038739 5.061620 3.494576 4.568073 4.872960 0.000000 8.979595 3.369011 2.060924 3.312625 3.930160 2.178969 2.796307 2.709154 3.373071 2.863707 4.194878 1.088843 4.220305 5.209238 4.541806 5.170066 2.655982 6.070045 5.564032 7.139742 6.708203 4.148008 7.400272 2.470475 2.646590 4.340000 3.802403 2.303405 3.842916 4.732167 1.772878 0.000000 6.518430 2.415643 5.003189 5.182590 7.015791 2.804115 3.872566 2.157833 3.979205 3.491653 4.395350 3.920942 1.090958 5.606056 5.226520 2.131766 6.195654 3.313404 2.723617 4.495688 4.074333 6.419594 4.776799 4.811848 2.453844 3.800327 5.062938 4.299370 3.772152 3.774433 3.778489 4.542179 0.000000 6.532441 2.844344 5.285803 5.684375 7.114644 2.799027 3.096490 2.181472 2.801007 2.817126 3.440958 4.261688 1.092210 4.308719 4.658998 2.140400 6.235627 2.635001 3.402650 4.022031 4.565562 6.754594 4.789510 4.162370 3.057789 2.263542 3.825704 3.860372 2.995784 2.775533 4.547747 4.680083 1.754412 0.000000 9.645197 0.968569 2.468848 2.116112 4.019330 1.975224 2.938028 3.247820 4.221389 4.373335 3.115122 2.431879 3.682298 4.649181 2.904220 5.143198 3.606631 6.187270 5.740397 7.501950 7.131975 3.220171 7.889499 3.381118 3.608728 4.536815 5.096128 4.719990 5.298198 3.053433 2.635976 3.479114 3.306200 3.791540 0.000000 9.530952 4.777284 5.739213 6.349973 6.549723 4.262331 2.835504 4.686855 2.630093 4.135443 2.203403 5.422114 4.839170 1.091631 3.466208 5.769233 5.872234 5.631769 7.095933 6.843075 8.101065 6.763079 7.971325 3.290520 5.755901 2.245336 2.549853 4.753870 4.578443 2.493259 6.344699 5.509425 5.520950 3.998690 5.215664 0.000000 10.814007 4.942679 4.988903 5.636661 5.288401 4.326289 2.774733 5.177645 3.182557 4.642084 2.180176 5.069773 5.747451 1.096113 2.778982 6.859799 4.756842 6.960518 8.065500 8.206224 9.169580 5.746287 9.211921 2.629694 6.132661 3.384432 2.875509 4.918429 5.351769 3.066769 6.114425 5.091138 6.325596 5.104700 5.086724 1.768995 0.000000 11.005867 4.970139 5.783301 6.089631 6.120517 4.821999 3.490013 5.670322 3.976104 5.451880 2.174689 5.870282 5.803099 1.094272 2.672088 6.963288 5.795868 7.008722 8.252575 8.297135 9.380122 6.247900 9.379584 3.784545 6.706766 3.725309 4.010354 6.002712 6.074288 2.514105 6.797835 6.163743 6.224952 4.946018 5.132748 1.763335 1.768079 0.000000 11.628070 3.840109 3.263803 3.464077 3.104509 3.666748 2.807709 5.092346 4.177354 5.218569 2.172777 3.977977 5.810278 2.760093 1.095083 7.221631 3.030853 7.786530 8.197900 9.143539 9.497744 3.316994 9.900550 2.470964 5.821765 4.611905 4.374155 5.361134 6.212076 3.067624 4.906627 4.387200 5.985649 5.422544 3.487058 3.792385 2.598015 3.038266 0.000000 11.724853 3.956243 4.504667 4.338282 4.544611 4.276549 3.511216 5.582948 4.744289 5.901884 2.174098 5.025595 5.841601 2.684343 1.094478 7.272830 4.609330 7.750558 8.350099 9.137298 9.654226 4.333241 9.984580 3.687649 6.429012 4.781389 5.108413 6.333336 6.774887 2.511517 5.812367 5.635163 5.885953 5.231758 3.688825 3.680797 3.079864 2.399327 1.767649 0.000000 11.007393 2.566796 2.983310 2.663312 3.468965 3.036721 2.876278 4.508981 4.366133 5.138366 2.205949 3.553479 4.956766 3.469313 1.088818 6.457819 3.427470 7.213341 7.332541 8.598237 8.697430 2.960301 9.239755 3.055833 5.163454 4.630833 4.954659 5.469063 6.114515 2.520064 4.207559 4.344042 4.841809 4.648645 2.054979 4.351395 3.803834 3.678340 1.764475 1.758005 0.000000 11.396462 4.708529 2.128036 3.234262 2.155306 3.821135 3.609856 4.927742 4.592479 4.823376 4.446554 2.864808 6.309391 5.123330 4.146753 7.452509 1.078231 8.210077 8.028774 9.368525 9.206231 3.157645 9.801809 2.636870 5.128697 5.579155 4.599094 4.257527 5.852936 5.361317 3.695036 2.560837 6.590918 6.455301 4.382423 5.769822 4.585784 5.895835 3.411421 5.115359 4.156397 0.000000 4.877283 5.186358 7.275192 7.897078 9.118163 4.790904 4.760866 3.669674 3.675977 3.470258 5.221366 6.085825 2.740428 5.525404 6.663683 2.151625 8.088674 1.084585 3.388225 2.142766 3.872313 8.946745 3.376421 5.692493 4.329922 2.916605 4.306838 4.479619 2.836196 4.683497 6.371310 6.160562 3.612467 2.403663 6.139574 4.771750 6.233266 6.186575 7.309750 7.175717 6.867395 8.059878 0.000000 4.875682 4.543805 6.310776 6.694437 8.496773 4.453179 5.660414 3.196992 5.368298 4.191341 6.610835 4.970102 2.724622 7.718471 7.495407 2.153754 7.502343 3.388274 1.084962 3.872910 2.141145 8.001635 3.377098 6.392208 2.630500 5.379436 6.298021 4.674447 4.037424 6.173645 4.457935 5.239869 2.584968 3.748126 5.307287 7.486785 8.277205 8.495234 8.073149 8.289646 7.088632 7.728150 4.289605 0.000000 2.873860 7.374793 9.338851 10.028644 11.296012 6.923343 7.044632 5.543883 5.813252 5.236209 7.661581 8.010547 4.693030 7.891187 9.107361 3.417553 10.174922 2.158783 3.870828 1.082854 3.406794 11.148363 2.153008 7.879280 5.847700 5.212199 6.261818 6.012140 4.273309 7.155005 8.123749 7.935495 5.420733 4.708836 8.340308 7.049266 8.513104 8.565593 9.706437 9.647651 9.273316 10.052812 2.473829 4.955753 0.000000 2.871602 6.936012 8.605762 9.108544 10.798138 6.692275 7.681181 5.240946 7.008041 5.739016 8.669239 7.196243 4.682860 9.557999 9.732615 3.418039 9.712795 3.870559 2.157441 3.405906 1.082816 10.402277 2.153923 8.398331 4.725212 6.901150 7.768427 6.157243 5.149715 8.209263 6.723970 7.240817 4.795447 5.518393 7.745819 9.111807 10.107834 10.359317 10.293550 10.503340 9.437615 9.786640 4.955108 2.472892 4.298479 0.000000 13.234934 4.726810 3.140604 2.101978 2.152674 5.103591 5.464749 6.580352 6.984123 7.330856 5.394070 4.483404 7.388793 6.519478 4.143197 8.819574 3.143647 9.850543 9.304329 11.156905 10.670526 1.078787 11.507548 5.118941 6.744051 7.570640 7.454201 7.235098 8.401583 5.857545 4.723289 5.197099 7.060923 7.466597 3.786537 7.470409 6.450190 6.751457 3.892583 4.609791 3.385476 4.171530 9.739202 8.727095 11.976536 11.166097 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5935216 0.0968331 0.0896500 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= 1.02D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.08D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 668 665 665 665 668 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39366730589 -1400.39366731 1 1.395093652935e+03 -7.446525956962e+03 2.566905951286e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.06D-14 1.00D-09 XBig12= 2.68D+02 7.16D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.06D-14 1.00D-09 XBig12= 4.53D+01 1.21D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 2.92D-01 5.20D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 1.49D-03 2.96D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 4.21D-06 2.00D-04. 118 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 7.96D-09 9.33D-06. 34 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 1.14D-11 2.89D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 1.12D-14 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 860 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.065 4.245 329.159 -21.264 14.937 293.313 418.106 5.674 341.321 -21.107 18.289 307.670 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151141.700S Sat Sep 4 15:19:46 2021 2.87845281e-01 1.78799356e-01 1.26826146e+00 4.19065235e+02 4.24452599e+00 3.29158754e+02 -2.12643511e+01 1.49372334e+01 2.93312909e+02 -3.6747 -2.7406 -0.0012 -0.0011 0.0013 9.8826 18.0130 33.1189 34.7554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4178 33.0316 34.6948 49.8543 61.7308 76.2631 95.0816 102.0423 138.8742 156.5729 175.2885 206.0231 222.1864 231.4287 255.0327 262.7882 275.3507 304.0968 328.6408 332.4640 354.7994 383.7185 391.1042 405.6505 415.9987 420.6934 447.9528 471.1524 507.4379 513.0597 550.3633 570.4380 601.3366 642.8513 647.1534 662.3427 681.2810 692.4414 730.5741 745.5571 777.2290 815.2369 838.1624 841.7386 855.8379 873.8990 887.7978 891.3112 911.1399 913.1186 931.4370 935.0395 941.0925 954.3842 967.1671 970.9828 978.3121 988.0568 1002.2650 1025.2343 1027.3415 1039.7644 1044.8959 1070.2913 1089.9166 1092.3084 1106.7375 1128.2464 1136.3647 1148.8936 1160.2435 1178.6000 1191.1452 1200.6795 1207.0509 1225.6577 1227.9568 1237.0297 1245.2828 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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 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF63/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2084.1845660539 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 -0.0592793763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.725330 0.000000 10.522163 2.952005 0.000000 11.174957 2.947428 1.364254 0.000000 12.649551 4.729669 2.194380 2.258001 0.000000 8.324467 1.435354 2.512751 3.163392 4.472257 0.000000 8.876191 2.548197 3.089538 3.881405 4.487630 1.587714 0.000000 6.789444 2.440023 3.829758 4.553445 5.901896 1.559313 2.508180 0.000000 7.796325 3.582778 4.369553 5.300820 5.867043 2.482212 1.549470 2.402716 0.000000 6.760996 3.647512 4.395100 5.400870 6.242791 2.420190 2.448320 1.535416 1.529900 0.000000 9.740172 2.888108 3.861487 4.242380 4.767064 2.668570 1.545088 3.696296 2.588468 3.795795 0.000000 9.085565 2.423341 1.458813 2.456322 3.618700 1.545479 2.587056 2.494564 3.511078 3.156268 3.769155 0.000000 6.072298 2.721745 5.019050 5.456578 7.034021 2.581932 3.355745 1.548421 3.103779 2.568840 4.049702 3.819818 0.000000 10.246963 4.397535 5.082417 5.588032 5.655963 3.992983 2.537513 4.771218 2.933030 4.424827 1.538328 5.020436 5.074770 0.000000 11.056424 3.163535 3.482235 3.498162 3.796742 3.289569 2.565856 4.670429 3.945074 4.991534 1.535672 3.955006 5.132959 2.490468 0.000000 4.563589 4.197472 6.302001 6.829282 8.381340 3.927019 4.607632 2.539167 3.941759 3.089436 5.387628 4.973948 1.509021 6.210351 6.581007 0.000000 11.486770 4.104667 1.341453 2.206932 1.329657 3.510170 3.552028 4.814263 4.792645 5.031990 4.206830 2.534092 6.082791 5.124759 3.652380 7.342115 0.000000 4.028776 5.221294 7.297252 7.909153 9.280883 4.843827 5.133769 3.504717 4.131032 3.518671 5.785877 5.998514 2.535428 6.291659 7.150222 1.398682 8.212452 0.000000 4.027150 4.874941 6.775596 7.261459 8.944304 4.659710 5.621538 3.234577 5.062619 3.932785 6.533283 5.391635 2.526244 7.473181 7.597582 1.400670 7.894176 2.401971 0.000000 2.734586 6.540890 8.521375 9.172997 10.546551 6.128532 6.445166 4.693659 5.335616 4.586818 7.153445 7.163106 3.823480 7.577763 8.534462 2.436610 9.431316 1.395217 2.787977 0.000000 2.734587 6.263003 8.072291 8.612773 10.246310 5.980465 6.841948 4.491427 6.090887 4.913032 7.774532 6.655669 3.815560 8.591940 8.914361 2.436359 9.150425 2.787754 1.393025 2.426601 0.000000 12.409676 4.086531 2.100629 1.323342 1.359274 4.228321 4.578782 5.696660 6.060666 6.356867 4.722493 3.499385 6.638057 5.866398 3.647604 8.039545 2.101116 9.048479 8.538461 10.337382 9.887179 0.000000 1.771362 6.962417 8.843759 9.464031 10.964619 6.590785 7.176039 5.075449 6.186118 5.169426 8.022571 7.427288 4.300979 8.617360 9.308896 2.792229 9.834019 2.396100 2.396112 1.389544 1.391523 10.694350 0.000000 9.636448 3.247035 2.688325 3.690210 3.775447 2.183871 1.095833 3.213349 2.150525 2.937622 2.131900 2.511346 4.314932 2.826646 2.680173 5.505070 2.770287 6.039732 6.419262 7.293524 7.611881 4.160324 7.976775 0.000000 6.621188 2.930779 3.937407 4.647522 6.110596 2.188737 3.409514 1.094271 3.366775 2.188705 4.666413 2.500574 2.145711 5.800301 5.471169 2.752354 5.002176 3.909081 2.941595 4.901022 4.160173 5.860100 4.981936 3.923080 0.000000 7.449477 3.792892 5.172602 5.934243 6.660736 3.026276 2.180319 2.774707 1.094112 2.155731 2.654564 4.317865 2.891817 2.830005 4.168320 3.635221 5.682346 3.583099 4.927132 4.828923 5.903749 6.727324 5.842127 3.013005 3.825432 0.000000 8.330559 4.559216 4.864861 5.909801 6.091134 3.390086 2.206044 3.381963 1.091601 2.199473 3.084669 4.159409 4.155589 2.940696 4.360251 4.842191 5.010071 4.843832 5.939499 5.921635 6.854026 6.504210 6.826931 2.354382 4.242151 1.758031 0.000000 7.286100 4.153050 4.150820 5.325258 5.923339 2.773682 2.831894 2.168782 2.170497 1.094434 4.332216 2.950328 3.493008 4.929990 5.341964 3.955403 4.630335 4.442150 4.551898 5.365954 5.456187 6.200920 5.796907 2.921200 2.425421 3.055053 2.466224 0.000000 5.827034 4.488839 5.465288 6.447394 7.331374 3.404533 3.421451 2.201470 2.201202 1.091646 4.621213 4.173865 2.739457 5.077982 5.932016 2.700945 6.109350 2.805303 3.533345 3.689536 4.273299 7.436567 4.319229 3.960106 2.679403 2.444245 2.681413 1.759917 0.000000 9.250438 2.644832 4.440711 4.636898 5.550744 2.818807 2.152218 3.609830 2.906016 3.958805 1.096328 4.171470 3.535020 2.149603 2.155899 4.871584 5.021104 5.255599 6.056874 6.640116 7.295330 5.277986 7.524449 3.026222 4.609520 2.611787 3.616794 4.703698 4.645950 0.000000 8.878877 2.638605 2.067105 2.658990 4.201941 2.166343 3.528570 2.715935 4.324635 3.682825 4.646091 1.090339 3.891820 5.983386 4.787504 4.923017 3.266794 6.108870 5.070659 7.189578 6.319618 3.848120 7.259467 3.587021 2.313663 5.038739 5.061620 3.494576 4.568073 4.872960 0.000000 8.979595 3.369011 2.060924 3.312625 3.930160 2.178969 2.796307 2.709154 3.373071 2.863707 4.194878 1.088843 4.220305 5.209238 4.541806 5.170066 2.655982 6.070045 5.564032 7.139742 6.708203 4.148008 7.400272 2.470475 2.646590 4.340000 3.802403 2.303405 3.842916 4.732167 1.772878 0.000000 6.518430 2.415643 5.003189 5.182590 7.015791 2.804115 3.872566 2.157833 3.979205 3.491653 4.395350 3.920942 1.090958 5.606056 5.226520 2.131766 6.195654 3.313404 2.723617 4.495688 4.074333 6.419594 4.776799 4.811848 2.453844 3.800327 5.062938 4.299370 3.772152 3.774433 3.778489 4.542179 0.000000 6.532441 2.844344 5.285803 5.684375 7.114644 2.799027 3.096490 2.181472 2.801007 2.817126 3.440958 4.261688 1.092210 4.308719 4.658998 2.140400 6.235627 2.635001 3.402650 4.022031 4.565562 6.754594 4.789510 4.162370 3.057789 2.263542 3.825704 3.860372 2.995784 2.775533 4.547747 4.680083 1.754412 0.000000 9.645197 0.968569 2.468848 2.116112 4.019330 1.975224 2.938028 3.247820 4.221389 4.373335 3.115122 2.431879 3.682298 4.649181 2.904220 5.143198 3.606631 6.187270 5.740397 7.501950 7.131975 3.220171 7.889499 3.381118 3.608728 4.536815 5.096128 4.719990 5.298198 3.053433 2.635976 3.479114 3.306200 3.791540 0.000000 9.530952 4.777284 5.739213 6.349973 6.549723 4.262331 2.835504 4.686855 2.630093 4.135443 2.203403 5.422114 4.839170 1.091631 3.466208 5.769233 5.872234 5.631769 7.095933 6.843075 8.101065 6.763079 7.971325 3.290520 5.755901 2.245336 2.549853 4.753870 4.578443 2.493259 6.344699 5.509425 5.520950 3.998690 5.215664 0.000000 10.814007 4.942679 4.988903 5.636661 5.288401 4.326289 2.774733 5.177645 3.182557 4.642084 2.180176 5.069773 5.747451 1.096113 2.778982 6.859799 4.756842 6.960518 8.065500 8.206224 9.169580 5.746287 9.211921 2.629694 6.132661 3.384432 2.875509 4.918429 5.351769 3.066769 6.114425 5.091138 6.325596 5.104700 5.086724 1.768995 0.000000 11.005867 4.970139 5.783301 6.089631 6.120517 4.821999 3.490013 5.670322 3.976104 5.451880 2.174689 5.870282 5.803099 1.094272 2.672088 6.963288 5.795868 7.008722 8.252575 8.297135 9.380122 6.247900 9.379584 3.784545 6.706766 3.725309 4.010354 6.002712 6.074288 2.514105 6.797835 6.163743 6.224952 4.946018 5.132748 1.763335 1.768079 0.000000 11.628070 3.840109 3.263803 3.464077 3.104509 3.666748 2.807709 5.092346 4.177354 5.218569 2.172777 3.977977 5.810278 2.760093 1.095083 7.221631 3.030853 7.786530 8.197900 9.143539 9.497744 3.316994 9.900550 2.470964 5.821765 4.611905 4.374155 5.361134 6.212076 3.067624 4.906627 4.387200 5.985649 5.422544 3.487058 3.792385 2.598015 3.038266 0.000000 11.724853 3.956243 4.504667 4.338282 4.544611 4.276549 3.511216 5.582948 4.744289 5.901884 2.174098 5.025595 5.841601 2.684343 1.094478 7.272830 4.609330 7.750558 8.350099 9.137298 9.654226 4.333241 9.984580 3.687649 6.429012 4.781389 5.108413 6.333336 6.774887 2.511517 5.812367 5.635163 5.885953 5.231758 3.688825 3.680797 3.079864 2.399327 1.767649 0.000000 11.007393 2.566796 2.983310 2.663312 3.468965 3.036721 2.876278 4.508981 4.366133 5.138366 2.205949 3.553479 4.956766 3.469313 1.088818 6.457819 3.427470 7.213341 7.332541 8.598237 8.697430 2.960301 9.239755 3.055833 5.163454 4.630833 4.954659 5.469063 6.114515 2.520064 4.207559 4.344042 4.841809 4.648645 2.054979 4.351395 3.803834 3.678340 1.764475 1.758005 0.000000 11.396462 4.708529 2.128036 3.234262 2.155306 3.821135 3.609856 4.927742 4.592479 4.823376 4.446554 2.864808 6.309391 5.123330 4.146753 7.452509 1.078231 8.210077 8.028774 9.368525 9.206231 3.157645 9.801809 2.636870 5.128697 5.579155 4.599094 4.257527 5.852936 5.361317 3.695036 2.560837 6.590918 6.455301 4.382423 5.769822 4.585784 5.895835 3.411421 5.115359 4.156397 0.000000 4.877283 5.186358 7.275192 7.897078 9.118163 4.790904 4.760866 3.669674 3.675977 3.470258 5.221366 6.085825 2.740428 5.525404 6.663683 2.151625 8.088674 1.084585 3.388225 2.142766 3.872313 8.946745 3.376421 5.692493 4.329922 2.916605 4.306838 4.479619 2.836196 4.683497 6.371310 6.160562 3.612467 2.403663 6.139574 4.771750 6.233266 6.186575 7.309750 7.175717 6.867395 8.059878 0.000000 4.875682 4.543805 6.310776 6.694437 8.496773 4.453179 5.660414 3.196992 5.368298 4.191341 6.610835 4.970102 2.724622 7.718471 7.495407 2.153754 7.502343 3.388274 1.084962 3.872910 2.141145 8.001635 3.377098 6.392208 2.630500 5.379436 6.298021 4.674447 4.037424 6.173645 4.457935 5.239869 2.584968 3.748126 5.307287 7.486785 8.277205 8.495234 8.073149 8.289646 7.088632 7.728150 4.289605 0.000000 2.873860 7.374793 9.338851 10.028644 11.296012 6.923343 7.044632 5.543883 5.813252 5.236209 7.661581 8.010547 4.693030 7.891187 9.107361 3.417553 10.174922 2.158783 3.870828 1.082854 3.406794 11.148363 2.153008 7.879280 5.847700 5.212199 6.261818 6.012140 4.273309 7.155005 8.123749 7.935495 5.420733 4.708836 8.340308 7.049266 8.513104 8.565593 9.706437 9.647651 9.273316 10.052812 2.473829 4.955753 0.000000 2.871602 6.936012 8.605762 9.108544 10.798138 6.692275 7.681181 5.240946 7.008041 5.739016 8.669239 7.196243 4.682860 9.557999 9.732615 3.418039 9.712795 3.870559 2.157441 3.405906 1.082816 10.402277 2.153923 8.398331 4.725212 6.901150 7.768427 6.157243 5.149715 8.209263 6.723970 7.240817 4.795447 5.518393 7.745819 9.111807 10.107834 10.359317 10.293550 10.503340 9.437615 9.786640 4.955108 2.472892 4.298479 0.000000 13.234934 4.726810 3.140604 2.101978 2.152674 5.103591 5.464749 6.580352 6.984123 7.330856 5.394070 4.483404 7.388793 6.519478 4.143197 8.819574 3.143647 9.850543 9.304329 11.156905 10.670526 1.078787 11.507548 5.118941 6.744051 7.570640 7.454201 7.235098 8.401583 5.857545 4.723289 5.197099 7.060923 7.466597 3.786537 7.470409 6.450190 6.751457 3.892583 4.609791 3.385476 4.171530 9.739202 8.727095 11.976536 11.166097 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5935216 0.0968331 0.0896500 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= 1.02D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.08D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 668 665 665 665 668 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39366730587 -1400.39366730591 -0.000000000036 -1400.39366731 2 1.395093653183e+03 -7.446525960289e+03 2.566905954365e+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. PT2026.800S Sat Sep 4 15:21:18 2021 GINC-DEPAZ02 PAULAPLA 04-Sep-2021 0 Wavefunction ipconazole_RSRCONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3936673 RMSD=5.397e-09 Dipole=-0.4927357,0.1490826,-1.2076004 Quadrupole=-4.310348,-7.0545018,11.3648498,-20.462424,-1.5935407,1.2705786 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0519217971 4.7245681836 -0.1884791321 0 -0.6237401943 -1.7316324978 1.3067516209 0 -1.5874138495 -3.4050799828 -0.9260141593 0 -1.584492638 -4.26052592 0.1367148623 0 -3.3630068376 -4.666334934 -1.1939901535 0 -0.7912233367 -1.2020603803 -0.0167829439 0 -2.1642594427 -0.4434203756 -0.2618837478 0 0.3264894746 -0.1495112536 -0.2893903799 0 -1.7494588517 0.9588281582 -0.7742278171 0 -0.3282493374 0.7878605324 -1.3141608109 0 -3.1569778807 -0.3992370933 0.9212705476 0 -0.5911913089 -2.3452348224 -1.0373932644 0 0.7703727154 0.5856251489 0.9990772384 0 -4.2919219757 0.6014473175 0.6438076729 0 -3.7859187093 -1.767679203 1.2214163024 0 1.8333767223 1.6221642344 0.7293477576 0 -2.6580072311 -3.656080365 -1.6943396712 0 1.5294671094 2.9872760366 0.708832814 0 3.1522428397 1.2336904671 0.461848882 0 2.5048250217 3.9452722708 0.4303557966 0 4.1425089003 2.1721561408 0.1804716335 0 -2.6686201522 -4.9903464694 -0.0712838307 0 3.8017037899 3.5212365989 0.1674277714 0 -2.6818609827 -0.9545458624 -1.0814506893 0 1.2105871108 -0.6437639205 -0.7035348803 0 -1.7386315437 1.6711680153 0.0561548432 0 -2.4455877254 1.346461586 -1.5203770316 0 -0.3472006847 0.3106196103 -2.2988773939 0 0.2059602214 1.7335789623 -1.4233726137 0 -2.6099323393 -0.0587051416 1.8082402501 0 0.3883504118 -2.7988587712 -0.8838956594 0 -0.6458853669 -1.9602184115 -2.0544230108 0 1.1617790931 -0.1528862295 1.7002132531 0 -0.0897039015 1.0567551468 1.4799379645 0 -1.0117177626 -2.6183909856 1.3422240983 0 -3.9324817416 1.6261340226 0.5321046743 0 -4.828817031 0.3306332074 -0.2726346282 0 -5.013901626 0.5928848336 1.4660632286 0 -4.31749811 -2.1417681132 0.3401177035 0 -4.5118692619 -1.6830302041 2.0361016126 0 -3.0571100747 -2.5213959504 1.5151397393 0 -2.8718063112 -3.1047354648 -2.5959442333 0 0.5150450471 3.312747539 0.9121574027 0 3.413215603 0.1806616166 0.4747188425 0 2.2563698485 4.9991721475 0.4186071637 0 5.1595045083 1.85985999 -0.0212271141 0 -2.9595770491 -5.7803084472 0.6033167133 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF63/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSR CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2084.1845660539 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 -0.0592793763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.725330 0.000000 10.522163 2.952005 0.000000 11.174957 2.947428 1.364254 0.000000 12.649551 4.729669 2.194380 2.258001 0.000000 8.324467 1.435354 2.512751 3.163392 4.472257 0.000000 8.876191 2.548197 3.089538 3.881405 4.487630 1.587714 0.000000 6.789444 2.440023 3.829758 4.553445 5.901896 1.559313 2.508180 0.000000 7.796325 3.582778 4.369553 5.300820 5.867043 2.482212 1.549470 2.402716 0.000000 6.760996 3.647512 4.395100 5.400870 6.242791 2.420190 2.448320 1.535416 1.529900 0.000000 9.740172 2.888108 3.861487 4.242380 4.767064 2.668570 1.545088 3.696296 2.588468 3.795795 0.000000 9.085565 2.423341 1.458813 2.456322 3.618700 1.545479 2.587056 2.494564 3.511078 3.156268 3.769155 0.000000 6.072298 2.721745 5.019050 5.456578 7.034021 2.581932 3.355745 1.548421 3.103779 2.568840 4.049702 3.819818 0.000000 10.246963 4.397535 5.082417 5.588032 5.655963 3.992983 2.537513 4.771218 2.933030 4.424827 1.538328 5.020436 5.074770 0.000000 11.056424 3.163535 3.482235 3.498162 3.796742 3.289569 2.565856 4.670429 3.945074 4.991534 1.535672 3.955006 5.132959 2.490468 0.000000 4.563589 4.197472 6.302001 6.829282 8.381340 3.927019 4.607632 2.539167 3.941759 3.089436 5.387628 4.973948 1.509021 6.210351 6.581007 0.000000 11.486770 4.104667 1.341453 2.206932 1.329657 3.510170 3.552028 4.814263 4.792645 5.031990 4.206830 2.534092 6.082791 5.124759 3.652380 7.342115 0.000000 4.028776 5.221294 7.297252 7.909153 9.280883 4.843827 5.133769 3.504717 4.131032 3.518671 5.785877 5.998514 2.535428 6.291659 7.150222 1.398682 8.212452 0.000000 4.027150 4.874941 6.775596 7.261459 8.944304 4.659710 5.621538 3.234577 5.062619 3.932785 6.533283 5.391635 2.526244 7.473181 7.597582 1.400670 7.894176 2.401971 0.000000 2.734586 6.540890 8.521375 9.172997 10.546551 6.128532 6.445166 4.693659 5.335616 4.586818 7.153445 7.163106 3.823480 7.577763 8.534462 2.436610 9.431316 1.395217 2.787977 0.000000 2.734587 6.263003 8.072291 8.612773 10.246310 5.980465 6.841948 4.491427 6.090887 4.913032 7.774532 6.655669 3.815560 8.591940 8.914361 2.436359 9.150425 2.787754 1.393025 2.426601 0.000000 12.409676 4.086531 2.100629 1.323342 1.359274 4.228321 4.578782 5.696660 6.060666 6.356867 4.722493 3.499385 6.638057 5.866398 3.647604 8.039545 2.101116 9.048479 8.538461 10.337382 9.887179 0.000000 1.771362 6.962417 8.843759 9.464031 10.964619 6.590785 7.176039 5.075449 6.186118 5.169426 8.022571 7.427288 4.300979 8.617360 9.308896 2.792229 9.834019 2.396100 2.396112 1.389544 1.391523 10.694350 0.000000 9.636448 3.247035 2.688325 3.690210 3.775447 2.183871 1.095833 3.213349 2.150525 2.937622 2.131900 2.511346 4.314932 2.826646 2.680173 5.505070 2.770287 6.039732 6.419262 7.293524 7.611881 4.160324 7.976775 0.000000 6.621188 2.930779 3.937407 4.647522 6.110596 2.188737 3.409514 1.094271 3.366775 2.188705 4.666413 2.500574 2.145711 5.800301 5.471169 2.752354 5.002176 3.909081 2.941595 4.901022 4.160173 5.860100 4.981936 3.923080 0.000000 7.449477 3.792892 5.172602 5.934243 6.660736 3.026276 2.180319 2.774707 1.094112 2.155731 2.654564 4.317865 2.891817 2.830005 4.168320 3.635221 5.682346 3.583099 4.927132 4.828923 5.903749 6.727324 5.842127 3.013005 3.825432 0.000000 8.330559 4.559216 4.864861 5.909801 6.091134 3.390086 2.206044 3.381963 1.091601 2.199473 3.084669 4.159409 4.155589 2.940696 4.360251 4.842191 5.010071 4.843832 5.939499 5.921635 6.854026 6.504210 6.826931 2.354382 4.242151 1.758031 0.000000 7.286100 4.153050 4.150820 5.325258 5.923339 2.773682 2.831894 2.168782 2.170497 1.094434 4.332216 2.950328 3.493008 4.929990 5.341964 3.955403 4.630335 4.442150 4.551898 5.365954 5.456187 6.200920 5.796907 2.921200 2.425421 3.055053 2.466224 0.000000 5.827034 4.488839 5.465288 6.447394 7.331374 3.404533 3.421451 2.201470 2.201202 1.091646 4.621213 4.173865 2.739457 5.077982 5.932016 2.700945 6.109350 2.805303 3.533345 3.689536 4.273299 7.436567 4.319229 3.960106 2.679403 2.444245 2.681413 1.759917 0.000000 9.250438 2.644832 4.440711 4.636898 5.550744 2.818807 2.152218 3.609830 2.906016 3.958805 1.096328 4.171470 3.535020 2.149603 2.155899 4.871584 5.021104 5.255599 6.056874 6.640116 7.295330 5.277986 7.524449 3.026222 4.609520 2.611787 3.616794 4.703698 4.645950 0.000000 8.878877 2.638605 2.067105 2.658990 4.201941 2.166343 3.528570 2.715935 4.324635 3.682825 4.646091 1.090339 3.891820 5.983386 4.787504 4.923017 3.266794 6.108870 5.070659 7.189578 6.319618 3.848120 7.259467 3.587021 2.313663 5.038739 5.061620 3.494576 4.568073 4.872960 0.000000 8.979595 3.369011 2.060924 3.312625 3.930160 2.178969 2.796307 2.709154 3.373071 2.863707 4.194878 1.088843 4.220305 5.209238 4.541806 5.170066 2.655982 6.070045 5.564032 7.139742 6.708203 4.148008 7.400272 2.470475 2.646590 4.340000 3.802403 2.303405 3.842916 4.732167 1.772878 0.000000 6.518430 2.415643 5.003189 5.182590 7.015791 2.804115 3.872566 2.157833 3.979205 3.491653 4.395350 3.920942 1.090958 5.606056 5.226520 2.131766 6.195654 3.313404 2.723617 4.495688 4.074333 6.419594 4.776799 4.811848 2.453844 3.800327 5.062938 4.299370 3.772152 3.774433 3.778489 4.542179 0.000000 6.532441 2.844344 5.285803 5.684375 7.114644 2.799027 3.096490 2.181472 2.801007 2.817126 3.440958 4.261688 1.092210 4.308719 4.658998 2.140400 6.235627 2.635001 3.402650 4.022031 4.565562 6.754594 4.789510 4.162370 3.057789 2.263542 3.825704 3.860372 2.995784 2.775533 4.547747 4.680083 1.754412 0.000000 9.645197 0.968569 2.468848 2.116112 4.019330 1.975224 2.938028 3.247820 4.221389 4.373335 3.115122 2.431879 3.682298 4.649181 2.904220 5.143198 3.606631 6.187270 5.740397 7.501950 7.131975 3.220171 7.889499 3.381118 3.608728 4.536815 5.096128 4.719990 5.298198 3.053433 2.635976 3.479114 3.306200 3.791540 0.000000 9.530952 4.777284 5.739213 6.349973 6.549723 4.262331 2.835504 4.686855 2.630093 4.135443 2.203403 5.422114 4.839170 1.091631 3.466208 5.769233 5.872234 5.631769 7.095933 6.843075 8.101065 6.763079 7.971325 3.290520 5.755901 2.245336 2.549853 4.753870 4.578443 2.493259 6.344699 5.509425 5.520950 3.998690 5.215664 0.000000 10.814007 4.942679 4.988903 5.636661 5.288401 4.326289 2.774733 5.177645 3.182557 4.642084 2.180176 5.069773 5.747451 1.096113 2.778982 6.859799 4.756842 6.960518 8.065500 8.206224 9.169580 5.746287 9.211921 2.629694 6.132661 3.384432 2.875509 4.918429 5.351769 3.066769 6.114425 5.091138 6.325596 5.104700 5.086724 1.768995 0.000000 11.005867 4.970139 5.783301 6.089631 6.120517 4.821999 3.490013 5.670322 3.976104 5.451880 2.174689 5.870282 5.803099 1.094272 2.672088 6.963288 5.795868 7.008722 8.252575 8.297135 9.380122 6.247900 9.379584 3.784545 6.706766 3.725309 4.010354 6.002712 6.074288 2.514105 6.797835 6.163743 6.224952 4.946018 5.132748 1.763335 1.768079 0.000000 11.628070 3.840109 3.263803 3.464077 3.104509 3.666748 2.807709 5.092346 4.177354 5.218569 2.172777 3.977977 5.810278 2.760093 1.095083 7.221631 3.030853 7.786530 8.197900 9.143539 9.497744 3.316994 9.900550 2.470964 5.821765 4.611905 4.374155 5.361134 6.212076 3.067624 4.906627 4.387200 5.985649 5.422544 3.487058 3.792385 2.598015 3.038266 0.000000 11.724853 3.956243 4.504667 4.338282 4.544611 4.276549 3.511216 5.582948 4.744289 5.901884 2.174098 5.025595 5.841601 2.684343 1.094478 7.272830 4.609330 7.750558 8.350099 9.137298 9.654226 4.333241 9.984580 3.687649 6.429012 4.781389 5.108413 6.333336 6.774887 2.511517 5.812367 5.635163 5.885953 5.231758 3.688825 3.680797 3.079864 2.399327 1.767649 0.000000 11.007393 2.566796 2.983310 2.663312 3.468965 3.036721 2.876278 4.508981 4.366133 5.138366 2.205949 3.553479 4.956766 3.469313 1.088818 6.457819 3.427470 7.213341 7.332541 8.598237 8.697430 2.960301 9.239755 3.055833 5.163454 4.630833 4.954659 5.469063 6.114515 2.520064 4.207559 4.344042 4.841809 4.648645 2.054979 4.351395 3.803834 3.678340 1.764475 1.758005 0.000000 11.396462 4.708529 2.128036 3.234262 2.155306 3.821135 3.609856 4.927742 4.592479 4.823376 4.446554 2.864808 6.309391 5.123330 4.146753 7.452509 1.078231 8.210077 8.028774 9.368525 9.206231 3.157645 9.801809 2.636870 5.128697 5.579155 4.599094 4.257527 5.852936 5.361317 3.695036 2.560837 6.590918 6.455301 4.382423 5.769822 4.585784 5.895835 3.411421 5.115359 4.156397 0.000000 4.877283 5.186358 7.275192 7.897078 9.118163 4.790904 4.760866 3.669674 3.675977 3.470258 5.221366 6.085825 2.740428 5.525404 6.663683 2.151625 8.088674 1.084585 3.388225 2.142766 3.872313 8.946745 3.376421 5.692493 4.329922 2.916605 4.306838 4.479619 2.836196 4.683497 6.371310 6.160562 3.612467 2.403663 6.139574 4.771750 6.233266 6.186575 7.309750 7.175717 6.867395 8.059878 0.000000 4.875682 4.543805 6.310776 6.694437 8.496773 4.453179 5.660414 3.196992 5.368298 4.191341 6.610835 4.970102 2.724622 7.718471 7.495407 2.153754 7.502343 3.388274 1.084962 3.872910 2.141145 8.001635 3.377098 6.392208 2.630500 5.379436 6.298021 4.674447 4.037424 6.173645 4.457935 5.239869 2.584968 3.748126 5.307287 7.486785 8.277205 8.495234 8.073149 8.289646 7.088632 7.728150 4.289605 0.000000 2.873860 7.374793 9.338851 10.028644 11.296012 6.923343 7.044632 5.543883 5.813252 5.236209 7.661581 8.010547 4.693030 7.891187 9.107361 3.417553 10.174922 2.158783 3.870828 1.082854 3.406794 11.148363 2.153008 7.879280 5.847700 5.212199 6.261818 6.012140 4.273309 7.155005 8.123749 7.935495 5.420733 4.708836 8.340308 7.049266 8.513104 8.565593 9.706437 9.647651 9.273316 10.052812 2.473829 4.955753 0.000000 2.871602 6.936012 8.605762 9.108544 10.798138 6.692275 7.681181 5.240946 7.008041 5.739016 8.669239 7.196243 4.682860 9.557999 9.732615 3.418039 9.712795 3.870559 2.157441 3.405906 1.082816 10.402277 2.153923 8.398331 4.725212 6.901150 7.768427 6.157243 5.149715 8.209263 6.723970 7.240817 4.795447 5.518393 7.745819 9.111807 10.107834 10.359317 10.293550 10.503340 9.437615 9.786640 4.955108 2.472892 4.298479 0.000000 13.234934 4.726810 3.140604 2.101978 2.152674 5.103591 5.464749 6.580352 6.984123 7.330856 5.394070 4.483404 7.388793 6.519478 4.143197 8.819574 3.143647 9.850543 9.304329 11.156905 10.670526 1.078787 11.507548 5.118941 6.744051 7.570640 7.454201 7.235098 8.401583 5.857545 4.723289 5.197099 7.060923 7.466597 3.786537 7.470409 6.450190 6.751457 3.892583 4.609791 3.385476 4.171530 9.739202 8.727095 11.976536 11.166097 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5935216 0.0968331 0.0896500 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= 1.02D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.08D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 668 665 665 665 668 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39366730588 -1400.39366730584 0.000000000032 -1400.39366731 2 1.395093653183e+03 -7.446525960289e+03 2.566905954365e+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 5.0803 244.05 0.0089 0.000 87 91 -0.12692 88 90 -0.12588 88 91 0.28378 89 90 0.57015 89 91 0.20848 -1400.20697126 2 Singlet-A 5.5723 222.50 0.2720 0.000 88 90 -0.22685 89 90 -0.24650 89 91 0.60301 3 Singlet-A 5.7943 213.98 0.0012 0.000 89 92 -0.18130 89 93 0.51195 89 94 -0.37957 89 95 -0.17794 4 Singlet-A 5.8714 211.16 0.0041 0.000 88 90 -0.10048 89 92 0.66230 89 93 0.10991 89 94 -0.14373 5 Singlet-A 6.0498 204.94 0.0037 0.000 89 93 0.35746 89 94 0.55673 89 95 -0.21864 6 Singlet-A 6.0763 204.04 0.0425 0.000 87 90 -0.23274 87 91 0.38322 87 92 -0.35944 88 90 -0.16436 88 91 0.23864 88 92 -0.21794 7 Singlet-A 6.1341 202.12 0.0055 0.000 86 90 0.11134 87 90 0.54800 87 91 0.16354 87 92 -0.16722 88 90 0.31635 88 91 0.11227 88 92 -0.10070 8 Singlet-A 6.2414 198.65 0.0268 0.000 84 92 -0.10238 87 91 0.36407 87 92 0.40141 88 91 0.31243 88 92 0.24495 9 Singlet-A 6.3282 195.92 0.2532 0.000 87 90 0.14222 87 91 -0.35843 88 90 -0.20214 88 91 0.39685 89 90 -0.26910 89 91 -0.15124 10 Singlet-A 6.3906 194.01 0.0382 0.000 84 91 -0.23499 84 92 0.55096 85 91 -0.10796 85 92 0.21423 88 92 0.16651 PT65123.500S Sat Sep 4 16:06:45 2021 GINC-DEPAZ02 PAULAPLA 04-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3936673 RMSD=5.361e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0519217971 4.7245681836 -0.1884791321 0 -0.6237401943 -1.7316324978 1.3067516209 0 -1.5874138495 -3.4050799828 -0.9260141593 0 -1.584492638 -4.26052592 0.1367148623 0 -3.3630068376 -4.666334934 -1.1939901535 0 -0.7912233367 -1.2020603803 -0.0167829439 0 -2.1642594427 -0.4434203756 -0.2618837478 0 0.3264894746 -0.1495112536 -0.2893903799 0 -1.7494588517 0.9588281582 -0.7742278171 0 -0.3282493374 0.7878605324 -1.3141608109 0 -3.1569778807 -0.3992370933 0.9212705476 0 -0.5911913089 -2.3452348224 -1.0373932644 0 0.7703727154 0.5856251489 0.9990772384 0 -4.2919219757 0.6014473175 0.6438076729 0 -3.7859187093 -1.767679203 1.2214163024 0 1.8333767223 1.6221642344 0.7293477576 0 -2.6580072311 -3.656080365 -1.6943396712 0 1.5294671094 2.9872760366 0.708832814 0 3.1522428397 1.2336904671 0.461848882 0 2.5048250217 3.9452722708 0.4303557966 0 4.1425089003 2.1721561408 0.1804716335 0 -2.6686201522 -4.9903464694 -0.0712838307 0 3.8017037899 3.5212365989 0.1674277714 0 -2.6818609827 -0.9545458624 -1.0814506893 0 1.2105871108 -0.6437639205 -0.7035348803 0 -1.7386315437 1.6711680153 0.0561548432 0 -2.4455877254 1.346461586 -1.5203770316 0 -0.3472006847 0.3106196103 -2.2988773939 0 0.2059602214 1.7335789623 -1.4233726137 0 -2.6099323393 -0.0587051416 1.8082402501 0 0.3883504118 -2.7988587712 -0.8838956594 0 -0.6458853669 -1.9602184115 -2.0544230108 0 1.1617790931 -0.1528862295 1.7002132531 0 -0.0897039015 1.0567551468 1.4799379645 0 -1.0117177626 -2.6183909856 1.3422240983 0 -3.9324817416 1.6261340226 0.5321046743 0 -4.828817031 0.3306332074 -0.2726346282 0 -5.013901626 0.5928848336 1.4660632286 0 -4.31749811 -2.1417681132 0.3401177035 0 -4.5118692619 -1.6830302041 2.0361016126 0 -3.0571100747 -2.5213959504 1.5151397393 0 -2.8718063112 -3.1047354648 -2.5959442333 0 0.5150450471 3.312747539 0.9121574027 0 3.413215603 0.1806616166 0.4747188425 0 2.2563698485 4.9991721475 0.4186071637 0 5.1595045083 1.85985999 -0.0212271141 0 -2.9595770491 -5.7803084472 0.6033167133 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF63/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2084.1845660539 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 -0.0592793763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.725330 0.000000 10.522163 2.952005 0.000000 11.174957 2.947428 1.364254 0.000000 12.649551 4.729669 2.194380 2.258001 0.000000 8.324467 1.435354 2.512751 3.163392 4.472257 0.000000 8.876191 2.548197 3.089538 3.881405 4.487630 1.587714 0.000000 6.789444 2.440023 3.829758 4.553445 5.901896 1.559313 2.508180 0.000000 7.796325 3.582778 4.369553 5.300820 5.867043 2.482212 1.549470 2.402716 0.000000 6.760996 3.647512 4.395100 5.400870 6.242791 2.420190 2.448320 1.535416 1.529900 0.000000 9.740172 2.888108 3.861487 4.242380 4.767064 2.668570 1.545088 3.696296 2.588468 3.795795 0.000000 9.085565 2.423341 1.458813 2.456322 3.618700 1.545479 2.587056 2.494564 3.511078 3.156268 3.769155 0.000000 6.072298 2.721745 5.019050 5.456578 7.034021 2.581932 3.355745 1.548421 3.103779 2.568840 4.049702 3.819818 0.000000 10.246963 4.397535 5.082417 5.588032 5.655963 3.992983 2.537513 4.771218 2.933030 4.424827 1.538328 5.020436 5.074770 0.000000 11.056424 3.163535 3.482235 3.498162 3.796742 3.289569 2.565856 4.670429 3.945074 4.991534 1.535672 3.955006 5.132959 2.490468 0.000000 4.563589 4.197472 6.302001 6.829282 8.381340 3.927019 4.607632 2.539167 3.941759 3.089436 5.387628 4.973948 1.509021 6.210351 6.581007 0.000000 11.486770 4.104667 1.341453 2.206932 1.329657 3.510170 3.552028 4.814263 4.792645 5.031990 4.206830 2.534092 6.082791 5.124759 3.652380 7.342115 0.000000 4.028776 5.221294 7.297252 7.909153 9.280883 4.843827 5.133769 3.504717 4.131032 3.518671 5.785877 5.998514 2.535428 6.291659 7.150222 1.398682 8.212452 0.000000 4.027150 4.874941 6.775596 7.261459 8.944304 4.659710 5.621538 3.234577 5.062619 3.932785 6.533283 5.391635 2.526244 7.473181 7.597582 1.400670 7.894176 2.401971 0.000000 2.734586 6.540890 8.521375 9.172997 10.546551 6.128532 6.445166 4.693659 5.335616 4.586818 7.153445 7.163106 3.823480 7.577763 8.534462 2.436610 9.431316 1.395217 2.787977 0.000000 2.734587 6.263003 8.072291 8.612773 10.246310 5.980465 6.841948 4.491427 6.090887 4.913032 7.774532 6.655669 3.815560 8.591940 8.914361 2.436359 9.150425 2.787754 1.393025 2.426601 0.000000 12.409676 4.086531 2.100629 1.323342 1.359274 4.228321 4.578782 5.696660 6.060666 6.356867 4.722493 3.499385 6.638057 5.866398 3.647604 8.039545 2.101116 9.048479 8.538461 10.337382 9.887179 0.000000 1.771362 6.962417 8.843759 9.464031 10.964619 6.590785 7.176039 5.075449 6.186118 5.169426 8.022571 7.427288 4.300979 8.617360 9.308896 2.792229 9.834019 2.396100 2.396112 1.389544 1.391523 10.694350 0.000000 9.636448 3.247035 2.688325 3.690210 3.775447 2.183871 1.095833 3.213349 2.150525 2.937622 2.131900 2.511346 4.314932 2.826646 2.680173 5.505070 2.770287 6.039732 6.419262 7.293524 7.611881 4.160324 7.976775 0.000000 6.621188 2.930779 3.937407 4.647522 6.110596 2.188737 3.409514 1.094271 3.366775 2.188705 4.666413 2.500574 2.145711 5.800301 5.471169 2.752354 5.002176 3.909081 2.941595 4.901022 4.160173 5.860100 4.981936 3.923080 0.000000 7.449477 3.792892 5.172602 5.934243 6.660736 3.026276 2.180319 2.774707 1.094112 2.155731 2.654564 4.317865 2.891817 2.830005 4.168320 3.635221 5.682346 3.583099 4.927132 4.828923 5.903749 6.727324 5.842127 3.013005 3.825432 0.000000 8.330559 4.559216 4.864861 5.909801 6.091134 3.390086 2.206044 3.381963 1.091601 2.199473 3.084669 4.159409 4.155589 2.940696 4.360251 4.842191 5.010071 4.843832 5.939499 5.921635 6.854026 6.504210 6.826931 2.354382 4.242151 1.758031 0.000000 7.286100 4.153050 4.150820 5.325258 5.923339 2.773682 2.831894 2.168782 2.170497 1.094434 4.332216 2.950328 3.493008 4.929990 5.341964 3.955403 4.630335 4.442150 4.551898 5.365954 5.456187 6.200920 5.796907 2.921200 2.425421 3.055053 2.466224 0.000000 5.827034 4.488839 5.465288 6.447394 7.331374 3.404533 3.421451 2.201470 2.201202 1.091646 4.621213 4.173865 2.739457 5.077982 5.932016 2.700945 6.109350 2.805303 3.533345 3.689536 4.273299 7.436567 4.319229 3.960106 2.679403 2.444245 2.681413 1.759917 0.000000 9.250438 2.644832 4.440711 4.636898 5.550744 2.818807 2.152218 3.609830 2.906016 3.958805 1.096328 4.171470 3.535020 2.149603 2.155899 4.871584 5.021104 5.255599 6.056874 6.640116 7.295330 5.277986 7.524449 3.026222 4.609520 2.611787 3.616794 4.703698 4.645950 0.000000 8.878877 2.638605 2.067105 2.658990 4.201941 2.166343 3.528570 2.715935 4.324635 3.682825 4.646091 1.090339 3.891820 5.983386 4.787504 4.923017 3.266794 6.108870 5.070659 7.189578 6.319618 3.848120 7.259467 3.587021 2.313663 5.038739 5.061620 3.494576 4.568073 4.872960 0.000000 8.979595 3.369011 2.060924 3.312625 3.930160 2.178969 2.796307 2.709154 3.373071 2.863707 4.194878 1.088843 4.220305 5.209238 4.541806 5.170066 2.655982 6.070045 5.564032 7.139742 6.708203 4.148008 7.400272 2.470475 2.646590 4.340000 3.802403 2.303405 3.842916 4.732167 1.772878 0.000000 6.518430 2.415643 5.003189 5.182590 7.015791 2.804115 3.872566 2.157833 3.979205 3.491653 4.395350 3.920942 1.090958 5.606056 5.226520 2.131766 6.195654 3.313404 2.723617 4.495688 4.074333 6.419594 4.776799 4.811848 2.453844 3.800327 5.062938 4.299370 3.772152 3.774433 3.778489 4.542179 0.000000 6.532441 2.844344 5.285803 5.684375 7.114644 2.799027 3.096490 2.181472 2.801007 2.817126 3.440958 4.261688 1.092210 4.308719 4.658998 2.140400 6.235627 2.635001 3.402650 4.022031 4.565562 6.754594 4.789510 4.162370 3.057789 2.263542 3.825704 3.860372 2.995784 2.775533 4.547747 4.680083 1.754412 0.000000 9.645197 0.968569 2.468848 2.116112 4.019330 1.975224 2.938028 3.247820 4.221389 4.373335 3.115122 2.431879 3.682298 4.649181 2.904220 5.143198 3.606631 6.187270 5.740397 7.501950 7.131975 3.220171 7.889499 3.381118 3.608728 4.536815 5.096128 4.719990 5.298198 3.053433 2.635976 3.479114 3.306200 3.791540 0.000000 9.530952 4.777284 5.739213 6.349973 6.549723 4.262331 2.835504 4.686855 2.630093 4.135443 2.203403 5.422114 4.839170 1.091631 3.466208 5.769233 5.872234 5.631769 7.095933 6.843075 8.101065 6.763079 7.971325 3.290520 5.755901 2.245336 2.549853 4.753870 4.578443 2.493259 6.344699 5.509425 5.520950 3.998690 5.215664 0.000000 10.814007 4.942679 4.988903 5.636661 5.288401 4.326289 2.774733 5.177645 3.182557 4.642084 2.180176 5.069773 5.747451 1.096113 2.778982 6.859799 4.756842 6.960518 8.065500 8.206224 9.169580 5.746287 9.211921 2.629694 6.132661 3.384432 2.875509 4.918429 5.351769 3.066769 6.114425 5.091138 6.325596 5.104700 5.086724 1.768995 0.000000 11.005867 4.970139 5.783301 6.089631 6.120517 4.821999 3.490013 5.670322 3.976104 5.451880 2.174689 5.870282 5.803099 1.094272 2.672088 6.963288 5.795868 7.008722 8.252575 8.297135 9.380122 6.247900 9.379584 3.784545 6.706766 3.725309 4.010354 6.002712 6.074288 2.514105 6.797835 6.163743 6.224952 4.946018 5.132748 1.763335 1.768079 0.000000 11.628070 3.840109 3.263803 3.464077 3.104509 3.666748 2.807709 5.092346 4.177354 5.218569 2.172777 3.977977 5.810278 2.760093 1.095083 7.221631 3.030853 7.786530 8.197900 9.143539 9.497744 3.316994 9.900550 2.470964 5.821765 4.611905 4.374155 5.361134 6.212076 3.067624 4.906627 4.387200 5.985649 5.422544 3.487058 3.792385 2.598015 3.038266 0.000000 11.724853 3.956243 4.504667 4.338282 4.544611 4.276549 3.511216 5.582948 4.744289 5.901884 2.174098 5.025595 5.841601 2.684343 1.094478 7.272830 4.609330 7.750558 8.350099 9.137298 9.654226 4.333241 9.984580 3.687649 6.429012 4.781389 5.108413 6.333336 6.774887 2.511517 5.812367 5.635163 5.885953 5.231758 3.688825 3.680797 3.079864 2.399327 1.767649 0.000000 11.007393 2.566796 2.983310 2.663312 3.468965 3.036721 2.876278 4.508981 4.366133 5.138366 2.205949 3.553479 4.956766 3.469313 1.088818 6.457819 3.427470 7.213341 7.332541 8.598237 8.697430 2.960301 9.239755 3.055833 5.163454 4.630833 4.954659 5.469063 6.114515 2.520064 4.207559 4.344042 4.841809 4.648645 2.054979 4.351395 3.803834 3.678340 1.764475 1.758005 0.000000 11.396462 4.708529 2.128036 3.234262 2.155306 3.821135 3.609856 4.927742 4.592479 4.823376 4.446554 2.864808 6.309391 5.123330 4.146753 7.452509 1.078231 8.210077 8.028774 9.368525 9.206231 3.157645 9.801809 2.636870 5.128697 5.579155 4.599094 4.257527 5.852936 5.361317 3.695036 2.560837 6.590918 6.455301 4.382423 5.769822 4.585784 5.895835 3.411421 5.115359 4.156397 0.000000 4.877283 5.186358 7.275192 7.897078 9.118163 4.790904 4.760866 3.669674 3.675977 3.470258 5.221366 6.085825 2.740428 5.525404 6.663683 2.151625 8.088674 1.084585 3.388225 2.142766 3.872313 8.946745 3.376421 5.692493 4.329922 2.916605 4.306838 4.479619 2.836196 4.683497 6.371310 6.160562 3.612467 2.403663 6.139574 4.771750 6.233266 6.186575 7.309750 7.175717 6.867395 8.059878 0.000000 4.875682 4.543805 6.310776 6.694437 8.496773 4.453179 5.660414 3.196992 5.368298 4.191341 6.610835 4.970102 2.724622 7.718471 7.495407 2.153754 7.502343 3.388274 1.084962 3.872910 2.141145 8.001635 3.377098 6.392208 2.630500 5.379436 6.298021 4.674447 4.037424 6.173645 4.457935 5.239869 2.584968 3.748126 5.307287 7.486785 8.277205 8.495234 8.073149 8.289646 7.088632 7.728150 4.289605 0.000000 2.873860 7.374793 9.338851 10.028644 11.296012 6.923343 7.044632 5.543883 5.813252 5.236209 7.661581 8.010547 4.693030 7.891187 9.107361 3.417553 10.174922 2.158783 3.870828 1.082854 3.406794 11.148363 2.153008 7.879280 5.847700 5.212199 6.261818 6.012140 4.273309 7.155005 8.123749 7.935495 5.420733 4.708836 8.340308 7.049266 8.513104 8.565593 9.706437 9.647651 9.273316 10.052812 2.473829 4.955753 0.000000 2.871602 6.936012 8.605762 9.108544 10.798138 6.692275 7.681181 5.240946 7.008041 5.739016 8.669239 7.196243 4.682860 9.557999 9.732615 3.418039 9.712795 3.870559 2.157441 3.405906 1.082816 10.402277 2.153923 8.398331 4.725212 6.901150 7.768427 6.157243 5.149715 8.209263 6.723970 7.240817 4.795447 5.518393 7.745819 9.111807 10.107834 10.359317 10.293550 10.503340 9.437615 9.786640 4.955108 2.472892 4.298479 0.000000 13.234934 4.726810 3.140604 2.101978 2.152674 5.103591 5.464749 6.580352 6.984123 7.330856 5.394070 4.483404 7.388793 6.519478 4.143197 8.819574 3.143647 9.850543 9.304329 11.156905 10.670526 1.078787 11.507548 5.118941 6.744051 7.570640 7.454201 7.235098 8.401583 5.857545 4.723289 5.197099 7.060923 7.466597 3.786537 7.470409 6.450190 6.751457 3.892583 4.609791 3.385476 4.171530 9.739202 8.727095 11.976536 11.166097 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5935216 0.0968331 0.0896500 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= 1.13D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 8.00D-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 1217 1217 1219 1222 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39991613283 -1400.45788567083 -0.057969537992 -1400.45784525452 0.000040416306 -1400.45816278021 -0.000317525694 -1400.45819212924 -0.000029349028 -1400.45819589690 -0.000003767659 -1400.45819622662 -0.000000329716 -1400.45819625344 -0.000000026821 -1400.45819625696 -0.000000003525 -1400.45819625755 -0.000000000592 -1400.45819625742 0.000000000139 -1400.45819625759 -0.000000000170 -1400.45819626 12 1.394816476604e+03 -7.446612278082e+03 2.567204919786e+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. PT50709.100S Sat Sep 4 16:42:06 2021 GINC-DEPAZ02 PAULAPLA 04-Sep-2021 0 Single Point ipconazole_RSR CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4581963 RMSD=3.400e-09 Dipole=-0.4828113,0.131803,-1.1720758 Quadrupole=-4.4814468,-7.0707667,11.5522135,-20.4152938,-1.4551067,1.3054363 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0519217971 4.7245681836 -0.1884791321 0 -0.6237401943 -1.7316324978 1.3067516209 0 -1.5874138495 -3.4050799828 -0.9260141593 0 -1.584492638 -4.26052592 0.1367148623 0 -3.3630068376 -4.666334934 -1.1939901535 0 -0.7912233367 -1.2020603803 -0.0167829439 0 -2.1642594427 -0.4434203756 -0.2618837478 0 0.3264894746 -0.1495112536 -0.2893903799 0 -1.7494588517 0.9588281582 -0.7742278171 0 -0.3282493374 0.7878605324 -1.3141608109 0 -3.1569778807 -0.3992370933 0.9212705476 0 -0.5911913089 -2.3452348224 -1.0373932644 0 0.7703727154 0.5856251489 0.9990772384 0 -4.2919219757 0.6014473175 0.6438076729 0 -3.7859187093 -1.767679203 1.2214163024 0 1.8333767223 1.6221642344 0.7293477576 0 -2.6580072311 -3.656080365 -1.6943396712 0 1.5294671094 2.9872760366 0.708832814 0 3.1522428397 1.2336904671 0.461848882 0 2.5048250217 3.9452722708 0.4303557966 0 4.1425089003 2.1721561408 0.1804716335 0 -2.6686201522 -4.9903464694 -0.0712838307 0 3.8017037899 3.5212365989 0.1674277714 0 -2.6818609827 -0.9545458624 -1.0814506893 0 1.2105871108 -0.6437639205 -0.7035348803 0 -1.7386315437 1.6711680153 0.0561548432 0 -2.4455877254 1.346461586 -1.5203770316 0 -0.3472006847 0.3106196103 -2.2988773939 0 0.2059602214 1.7335789623 -1.4233726137 0 -2.6099323393 -0.0587051416 1.8082402501 0 0.3883504118 -2.7988587712 -0.8838956594 0 -0.6458853669 -1.9602184115 -2.0544230108 0 1.1617790931 -0.1528862295 1.7002132531 0 -0.0897039015 1.0567551468 1.4799379645 0 -1.0117177626 -2.6183909856 1.3422240983 0 -3.9324817416 1.6261340226 0.5321046743 0 -4.828817031 0.3306332074 -0.2726346282 0 -5.013901626 0.5928848336 1.4660632286 0 -4.31749811 -2.1417681132 0.3401177035 0 -4.5118692619 -1.6830302041 2.0361016126 0 -3.0571100747 -2.5213959504 1.5151397393 0 -2.8718063112 -3.1047354648 -2.5959442333 0 0.5150450471 3.312747539 0.9121574027 0 3.413215603 0.1806616166 0.4747188425 0 2.2563698485 4.9991721475 0.4186071637 0 5.1595045083 1.85985999 -0.0212271141 0 -2.9595770491 -5.7803084472 0.6033167133