Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization ipconazole_RRR CONF82 water EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.852,-.0877,.0359;-1.6409,-.0607,-1.6869;-3.3356,1.3918,.2211;-4.1501,1.0934,1.2383;-5.3402,1.7314,-.5524;-1.3584,-.0495,-.3043;-1.9582,-1.3114,.4089;.1661,-.1444,-.0452;-.7624,-1.957,1.1366;.2628,-.8471,1.2985;-2.7296,-2.3136,-.4647;-1.9011,1.252,.3123;.965,1.1546,-.1752;-3.049,-3.5728,.3423;-4.0399,-1.7573,-1.0166;2.4428,.8872,-.1274;-4.0592,1.7609,-.8348;3.1168,.4311,-1.2578;3.1643,1.0392,1.0525;4.4696,.1306,-1.2188;4.5187,.7432,1.1132;-5.3341,1.3089,.7241;5.1599,.288,-.027;-2.6592,-.9651,1.1756;.5454,-.8436,-.8017;-.328,-2.7451,.5137;-1.0515,-2.4179,2.0806;-.0107,-.1692,2.1135;1.2643,-1.2209,1.5128;-2.0898,-2.6096,-1.3036;-1.4631,2.1181,-.1871;-1.6383,1.3251,1.3665;.6979,1.8492,.6241;.7235,1.6523,-1.12;-1.1453,.6506,-2.1082;-2.1567,-4.0962,.6847;-3.6515,-3.3323,1.2223;-3.6224,-4.2787,-.261;-4.5563,-2.5173,-1.6069;-3.8977,-.8917,-1.658;-4.7124,-1.4681,-.205;-3.6198,2.062,-1.7717;2.581,.3084,-2.1916;2.666,1.3953,1.9458;4.976,-.2201,-2.1078;5.0623,.8681,2.0397;-6.2329,1.1645,1.303; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615798/Gau-9184.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615798/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF82/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_RRR CONF82 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 1.7345 1.4112 0.964 1.3369 1.4442 1.3322 1.3088 1.3121 1.3446 1.5687 1.5493 1.539 1.5415 1.5371 1.095 1.5194 1.5305 1.0978 1.5195 1.0945 1.0895 1.0948 1.0903 1.5293 1.5268 1.0959 1.0916 1.089 1.5025 1.0921 1.0949 1.0897 1.0933 1.0913 1.0922 1.0867 1.0929 1.3929 1.3914 1.0777 1.3863 1.0836 1.3877 1.0831 1.3862 1.0815 1.385 1.0815 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.6299 122.3796 109.5149 128.0501 102.4419 101.9442 111.2544 111.1233 109.1875 104.527 111.3033 109.3785 104.7718 117.2576 107.9768 112.6147 107.3708 106.4285 103.8202 116.5776 105.2916 115.7485 107.035 107.5567 105.5298 109.9257 112.3527 108.5942 113.3103 107.0836 101.5764 110.8588 113.0101 111.289 112.9669 107.1818 109.9877 113.4873 108.5504 108.1532 107.6731 108.8282 114.0072 107.0303 107.121 110.2584 111.0718 107.0217 111.0765 110.4849 110.1213 109.3025 108.9801 106.7662 112.9715 111.0166 110.5235 107.6937 107.0585 107.3246 110.3409 113.0405 110.8567 107.2864 107.1303 107.9399 120.5602 121.166 118.2318 110.6989 123.0248 126.258 121.3578 119.8099 118.8321 121.3249 119.7898 118.8852 119.0412 120.2683 120.6904 119.0742 120.2268 120.699 115.395 121.3911 123.2093 119.4945 119.536 120.9694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -171.3632 -55.3357 65.3996 -177.6784 -0.1829 98.4271 -139.3745 -24.8734 -78.5748 43.6235 158.1247 0.5966 179.125 177.9106 -3.561 -0.2863 -179.5375 -0.708 -179.1778 0.6273 179.8633 125.3992 -0.2768 -120.3856 5.3834 -120.2926 119.5986 -112.5826 121.7413 1.6326 -150.6303 80.8123 -38.2953 -30.5267 -159.0841 81.8083 88.7471 -39.8103 -158.918 62.8541 -57.5527 -176.0168 -60.354 179.2391 60.7751 -175.3503 64.2428 -54.2212 21.7497 -95.1708 145.6907 150.2807 33.3602 -85.7783 -92.8906 150.1889 31.0504 171.1948 -67.5042 53.6266 49.5049 170.8059 -68.0633 -67.8831 53.4179 174.5486 43.9525 -74.3845 165.2662 173.0163 54.6793 -65.6699 -67.1127 174.5503 54.201 -170.5252 67.9984 -49.7006 66.9386 -54.5377 -172.2367 -52.6478 -174.1242 68.1768 -40.826 77.2016 -162.1698 76.9932 -164.9792 -44.3506 -164.1611 -46.1335 74.4951 -61.7289 59.368 178.3444 173.8298 -65.0734 53.9031 56.3827 177.4795 -63.544 -178.5864 61.2776 -60.0703 -56.263 -176.399 62.2531 60.439 -59.697 178.9551 80.0234 -97.5781 -157.8107 24.5878 -41.4715 140.927 -177.5145 2.6538 0.156 -179.6756 177.4578 -2.5462 -0.198 179.798 0.0623 -179.8538 179.8955 -0.0206 0.0206 179.9874 -179.9754 -0.0086 179.8716 -0.2471 -0.2127 179.6686 -179.9122 0.2064 0.1211 -179.7602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2089.4989560593 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= 1.00D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.15D-07 NBFU= 656 Berny optimization. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00347 0.00374 0.00384 0.00407 0.00666 0.00764 0.00883 0.00985 0.01290 0.01602 0.01889 0.02201 0.02224 0.02230 0.02241 0.02250 0.02267 0.02270 0.02275 0.02281 0.02392 0.02585 0.02672 0.02687 0.03560 0.03807 0.03922 0.04202 0.04236 0.04329 0.04512 0.04879 0.04971 0.05200 0.05297 0.05355 0.05390 0.05403 0.05455 0.05473 0.05638 0.05720 0.06015 0.06409 0.06622 0.06781 0.07180 0.07262 0.07578 0.08147 0.09361 0.09991 0.10070 0.12302 0.12709 0.13223 0.14833 0.15414 0.15861 0.15991 0.15997 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16039 0.16068 0.16171 0.16917 0.17615 0.18298 0.19750 0.20620 0.21957 0.22000 0.22053 0.23311 0.23354 0.24976 0.24979 0.25017 0.25534 0.26401 0.26847 0.27717 0.28692 0.28880 0.29088 0.29266 0.29692 0.30077 0.30528 0.32659 0.33375 0.33960 0.34154 0.34249 0.34265 0.34290 0.34349 0.34442 0.34473 0.34595 0.34606 0.34701 0.34797 0.34845 0.34872 0.34944 0.35420 0.35574 0.35625 0.35667 0.35814 0.35823 0.36192 0.36281 0.39498 0.40234 0.43127 0.43363 0.47051 0.47443 0.47994 0.49063 0.49264 0.50101 0.53175 0.54642 0.55439 0.60336 0.62822 -2.72407092e-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 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 3.34715 2.71844 1.82615 2.57470 2.75756 2.53589 2.49845 2.51143 2.57218 2.98418 2.94550 2.91816 2.93017 2.92041 2.06638 2.88814 2.90715 2.07285 2.88842 2.07097 2.06240 2.07200 2.06359 2.90640 2.90075 2.07184 2.05974 2.05728 2.85428 2.06538 2.07007 2.06336 2.07140 2.06795 2.06873 2.05660 2.06902 2.64558 2.64269 2.03671 2.63306 2.05032 2.63577 2.04955 2.62916 2.04626 2.62647 2.04605 2.03882 1.88240 2.13936 1.90896 2.23419 1.79270 1.78979 1.93993 1.92500 1.89771 1.82842 1.95406 1.91821 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-0.00006 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00008 0.00020 0.00019 0.00019 0.00024 0.00023 0.00023 0.00024 0.00024 0.00023 -0.00035 -0.00037 -0.00033 -0.00034 -0.00031 -0.00032 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 3.34712 2.71839 1.82616 2.57469 2.75756 2.53590 2.49846 2.51143 2.57219 2.98418 2.94551 2.91818 2.93016 2.92041 2.06638 2.88812 2.90715 2.07285 2.88843 2.07097 2.06240 2.07200 2.06358 2.90642 2.90074 2.07185 2.05974 2.05727 2.85428 2.06538 2.07007 2.06335 2.07139 2.06795 2.06873 2.05661 2.06901 2.64558 2.64268 2.03671 2.63304 2.05031 2.63576 2.04955 2.62917 2.04627 2.62646 2.04605 2.03882 1.88242 2.13934 1.90898 2.23420 1.79269 1.78980 1.93988 1.92494 1.89778 1.82842 1.95409 1.91822 1.82922 2.04337 1.86965 1.97524 1.87713 1.86136 1.81493 2.03668 1.82286 2.02136 1.87571 1.87730 1.83940 1.91460 1.95430 1.90002 1.98021 1.87466 1.77938 1.92230 1.96458 1.94010 1.97749 1.87975 1.92784 1.97309 1.88260 1.89580 1.88581 1.89660 1.99730 1.85967 1.87138 1.91141 1.92678 1.89366 1.94794 1.91937 1.90867 1.90761 1.90365 1.87510 1.96692 1.92938 1.92427 1.88370 1.87752 1.87903 1.92489 1.95981 1.92865 1.88259 1.87798 1.88731 2.10319 2.11468 2.06467 1.92940 2.14253 2.21113 2.11822 2.08665 2.07832 2.11774 2.08741 2.07803 2.07217 2.10675 2.10426 2.07268 2.10608 2.10442 2.00386 2.12453 2.15476 2.08112 2.08118 2.12089 -3.00966 -0.98964 1.11485 -3.10657 -0.00148 1.69700 -2.47107 -0.44617 -1.40088 0.71424 2.73914 0.00676 3.13281 3.10931 -0.04784 -0.00427 -3.13669 -0.00868 -3.13396 0.00816 3.14041 2.14699 -0.05766 -2.14534 0.06819 -2.13646 2.05905 -2.00999 2.06855 -0.01912 -2.59391 1.44006 -0.62938 -0.50508 -2.75430 1.45945 1.59709 -0.65212 -2.72157 1.11083 -0.97553 -3.05948 -1.03935 -3.12571 1.07352 -3.06373 1.13310 -0.95086 0.39447 -1.64839 2.55516 2.64075 0.59788 -1.48175 -1.59113 2.64920 0.56957 2.98521 -1.16964 0.92777 0.85462 2.98295 -1.20283 -1.20589 0.92244 3.01985 0.75002 -1.31077 2.87446 3.00852 0.94773 -1.15022 -1.17606 3.04634 0.94838 -2.95868 1.20434 -0.85076 1.17879 -0.94138 -2.99648 -0.91895 -3.03912 1.18897 -0.71193 1.33609 -2.82744 1.34080 -2.89437 -0.77471 -2.85613 -0.80811 1.31154 -1.08885 1.02071 3.09629 3.02110 -1.15253 0.92305 0.96663 3.07619 -1.13142 -3.13533 1.04768 -1.06112 -0.98912 -3.08929 1.08509 1.05847 -1.04170 3.13268 1.38308 -1.71931 -2.77313 0.40767 -0.72777 2.45303 -3.10445 0.03809 -0.00096 3.14158 3.10362 -0.03682 0.00039 -3.14005 0.00214 -3.13687 -3.14039 0.00379 -0.00103 3.14054 3.13942 -0.00220 3.14127 -0.00281 -0.00290 3.13620 3.14137 0.00227 -0.00020 -3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001116 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.354966e-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 1.7712 1.4385 0.9664 1.3625 1.4592 1.3419 1.3221 1.329 1.3611 1.5792 1.5587 1.5442 1.5506 1.5454 1.0935 1.5283 1.5384 1.0969 1.5285 1.0959 1.0914 1.0965 1.092 1.538 1.535 1.0964 1.09 1.0887 1.5104 1.093 1.0954 1.0919 1.0961 1.0943 1.0947 1.0883 1.0949 1.4 1.3985 1.0778 1.3934 1.085 1.3948 1.0846 1.3913 1.0828 1.3899 1.0827 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 107.8534 122.5765 109.3755 128.0094 102.7144 102.5477 111.1495 110.2946 108.7307 104.7609 111.9594 109.9055 104.8064 117.0792 107.1233 113.1718 107.551 106.6463 103.988 116.6951 104.4438 115.814 107.4688 107.561 105.3895 109.6992 111.9733 108.8626 113.4587 107.4093 101.9506 110.1395 112.5628 111.1606 113.3015 107.7012 110.4562 113.0491 107.8664 108.6199 108.0486 108.6687 114.4367 106.5523 107.2225 109.5171 110.396 108.4964 111.6093 109.9704 109.3606 109.2978 109.0703 107.4346 112.6961 110.5465 110.2521 107.9279 107.5737 107.6603 110.2885 112.2904 110.5033 107.8631 107.6006 108.1341 120.5037 121.1623 118.2971 110.5472 122.7595 126.6865 121.3649 119.5562 119.0789 121.3375 119.5998 119.0627 118.7263 120.7079 120.5657 118.7556 120.6698 120.5746 114.8127 121.7272 123.4579 119.2391 119.2422 121.5185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -172.4111 -56.6684 63.9087 -177.996 -0.0881 97.2085 -141.6018 -25.5855 -80.2864 40.9034 156.9196 0.3908 179.5005 178.1532 -2.7371 -0.2425 -179.7181 -0.4991 -179.5655 0.4677 179.9331 123.0159 -3.3015 -122.9164 3.9038 -122.4136 117.9715 -115.1656 118.517 -1.0979 -148.6231 82.5067 -36.065 -28.9369 -157.8071 83.6212 91.5068 -37.3634 -155.9351 63.6493 -55.8926 -175.2918 -59.5464 -179.0883 61.5126 -175.5338 64.9243 -54.4748 22.6046 -94.4422 146.4044 151.3097 34.263 -84.8904 -91.1621 151.7912 32.6378 171.0419 -67.0165 53.1587 48.9665 170.9081 -68.9167 -69.0898 52.8519 173.0271 42.9726 -75.1026 164.694 172.3769 54.3017 -65.9017 -67.3847 174.54 54.3366 -169.5259 68.9978 -48.7501 67.5326 -53.9437 -171.6915 -52.6558 -174.1321 68.1201 -40.7919 76.5505 -162.0026 76.8211 -165.8364 -44.3896 -163.6461 -46.3036 75.1433 -62.3835 58.4857 177.4078 173.1011 -66.0298 52.8924 55.3879 176.257 -64.8208 -179.6525 60.0168 -60.8085 -56.6861 -177.0168 62.1579 60.632 -59.6987 179.476 79.265 -98.488 -158.8697 23.3773 -41.6802 140.5669 -177.8715 2.1824 -0.0552 179.9987 177.824 -2.1103 0.0228 -179.9115 0.1229 -179.7292 -179.9308 0.2171 -0.0593 179.9393 179.8753 -0.126 179.9814 -0.1611 -0.1663 179.6911 179.9874 0.1299 -0.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0587321543 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.852,-.0877,.0359;-1.6409,-.0607,-1.6869;-3.3356,1.3918,.2211;-4.1501,1.0934,1.2383;-5.3402,1.7314,-.5524;-1.3584,-.0495,-.3043;-1.9582,-1.3114,.4089;.1661,-.1444,-.0452;-.7624,-1.957,1.1366;.2628,-.8471,1.2985;-2.7296,-2.3136,-.4647;-1.9011,1.252,.3123;.965,1.1546,-.1752;-3.049,-3.5728,.3423;-4.0399,-1.7573,-1.0166;2.4428,.8872,-.1274;-4.0592,1.7609,-.8348;3.1168,.4311,-1.2578;3.1643,1.0392,1.0525;4.4696,.1306,-1.2188;4.5187,.7432,1.1132;-5.3341,1.3089,.7241;5.1599,.288,-.027;-2.6592,-.9651,1.1756;.5454,-.8436,-.8017;-.328,-2.7451,.5137;-1.0515,-2.4179,2.0806;-.0107,-.1692,2.1135;1.2643,-1.2209,1.5128;-2.0898,-2.6096,-1.3036;-1.4631,2.1181,-.1871;-1.6383,1.3251,1.3665;.6979,1.8492,.6241;.7235,1.6523,-1.12;-1.1453,.6506,-2.1082;-2.1567,-4.0962,.6847;-3.6515,-3.3323,1.2223;-3.6224,-4.2787,-.261;-4.5563,-2.5173,-1.6069;-3.8977,-.8916,-1.658;-4.7124,-1.4681,-.205;-3.6198,2.062,-1.7717;2.581,.3084,-2.1916;2.666,1.3953,1.9458;4.976,-.2201,-2.1078;5.0623,.8681,2.0397;-6.2329,1.1645,1.303; 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.0191,.2584,.0659;-1.5408,-.0758,1.6898;-3.2143,-1.5178,-.2966;-4.0612,-1.1914,-1.3128;-5.2222,-1.9877,.4562;-1.2684,-.014,.2786;-1.9217,1.2679,-.3723;.2615,.1501,.03;-.7396,2.0228,-1.0334;.3407,.9655,-1.2603;-2.7776,2.1661,.5491;-1.7715,-1.3166,-.381;1.1089,-1.1333,.0644;-3.1512,3.473,-.1705;-4.0671,1.4829,1.0253;2.5873,-.8239,.0653;-3.9245,-1.9826,.7429;3.2304,-.431,1.2452;3.3383,-.876,-1.1132;4.5835,-.099,1.2577;4.6938,-.5476,-1.1247;-5.2473,-1.4885,-.8099;5.2983,-.1611,.0656;-2.5811,.9219,-1.173;.6041,.795,.8485;-.3534,2.7814,-.3432;-1.0431,2.5368,-1.947;.0999,.3323,-2.1224;1.3327,1.3904,-1.4272;-2.1718,2.4225,1.4262;-1.3093,-2.1742,.1077;-1.5046,-1.3351,-1.4363;.8717,-1.7605,-.7987;.8628,-1.707,.9646;-1.0243,-.8039,2.0596;-2.2782,4.0742,-.4324;-3.7033,3.2599,-1.0932;-3.7952,4.086,.4676;-4.64,2.1592,1.6679;-3.8684,.5742,1.5902;-4.7006,1.2217,.1714;-3.4666,-2.3116,1.6614;2.6672,-.3835,2.1714;2.8611,-1.1762,-2.0397;5.0712,.1993,2.1773;5.2652,-.5926,-2.0433;-6.1549,-1.3483,-1.3761; 0.5565876 0.0961831 0.0896136 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= 668 667 667 667 668 MxSgAt= 47 MxSgA2= 47. 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= 1.07D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.39D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 1.29901372e+00 -6.34084093e-01 5.59645910e-02 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 0.015324288 -0.003345368 0.000578589 -0.003131848 -0.001481236 -0.014313258 0.010090927 0.001711253 -0.005469502 0.000068380 -0.005731532 0.017391171 -0.013980864 0.002561207 -0.007320576 0.002458126 0.001059958 0.010720983 -0.003179221 -0.001479945 0.002652133 0.002671180 0.000501792 -0.001755742 0.001358122 -0.003967416 0.003043500 0.003174542 -0.000880724 0.004219253 -0.000164968 -0.001423440 -0.001206890 0.007163339 0.005542382 0.002463713 -0.000363752 0.004044348 -0.000942384 -0.000253407 -0.004800237 0.001612575 -0.003562336 0.002052989 -0.002532235 -0.002138861 0.001698820 -0.000348039 0.008560547 0.004780383 -0.013787263 -0.001887178 -0.000671624 -0.004466658 -0.001578691 0.001637788 0.004222083 0.001700513 -0.001669691 -0.004661530 0.001954819 0.000959143 0.004843877 -0.016108466 -0.001925820 0.008514039 -0.007812510 0.001632829 -0.000224068 0.000459038 0.000416597 -0.001234692 -0.001041700 0.000559964 -0.000737247 0.000161790 -0.000747246 -0.000864679 -0.000783694 -0.000505532 0.001071756 -0.000470101 0.001207985 0.000261944 0.001397794 -0.000121514 -0.000353624 0.000848722 0.001003478 -0.000497042 -0.000608328 -0.001475563 -0.001717614 -0.000064503 -0.001460605 -0.000038582 -0.000219010 -0.000366490 0.001109009 -0.000773540 -0.000626351 -0.000811078 0.001055697 0.001829014 -0.001103724 0.001304951 -0.000493244 0.000385281 -0.000910071 0.001144586 0.001521776 -0.001351206 -0.001006969 -0.001526870 -0.000697375 -0.001632628 -0.000908656 0.000945205 0.001650089 -0.000153745 -0.000435386 0.000680764 0.001739473 0.001036841 -0.000396351 0.000235587 -0.001048076 -0.000130336 -0.000630603 -0.000887831 0.000253879 0.000738534 0.001047037 -0.000353532 -0.000606250 0.001102685 -0.000078914 0.000678770 -0.000431618 -0.000156939 0.000208507 0.017391171 0.004134441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39416927194 -1400.39417568146 -0.000006409518 -1400.39417571027 -0.000000028815 -1400.39417575118 -0.000000040909 -1400.39417575256 -0.000000001376 -1400.39417575322 -0.000000000669 -1400.39417575316 0.000000000067 -1400.39417575327 -0.000000000114 -1400.39417575 8 1.395096670296e+03 -7.426197698658e+03 2.556662303445e+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) PT160143S 2021-08-30T16:04:14.000 Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.293315 -0.314716 0.216773 -0.213151 -0.267957 0.139709 0.581899 0.209506 -0.868771 -0.554363 0.036026 -0.800835 -0.165463 -0.633197 -0.600762 0.276316 0.012208 -0.123073 -0.683687 -0.864645 -0.732475 -0.069149 0.928129 0.173092 0.186250 0.165484 0.172672 0.177310 0.177645 0.139092 0.229717 0.213537 0.169982 0.172086 0.291278 0.151669 0.151577 0.146485 0.146809 0.150934 0.150689 0.182964 0.158474 0.160198 0.181218 0.180463 0.168740 -0.00000 -101.55669 -19.12617 -14.40311 -14.34410 -14.31304 -10.23854 -10.23750 -10.23349 -10.22167 -10.21189 -10.18676 -10.18572 -10.18541 -10.17970 -10.17956 -10.17004 -10.16826 -10.16508 -10.16438 -10.15484 -10.15374 -10.14591 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0.15731 0.15812 0.15995 0.16536 0.16750 0.17281 0.17456 0.17832 0.18050 0.18113 0.18137 0.18453 0.18666 0.18721 0.19247 0.19426 0.19704 0.19969 0.20309 0.20669 0.20846 0.21171 0.21503 0.21541 0.21766 0.22078 0.22239 0.22530 0.22631 0.22791 0.22936 0.23157 0.23380 0.23829 0.24043 0.24320 0.24534 0.24852 0.25232 0.25620 0.25756 0.25945 0.26217 0.26567 0.26725 0.26928 0.27275 0.27320 0.27494 0.27937 0.28140 0.28326 0.28879 0.29038 0.29390 0.29617 0.29849 0.30267 0.30546 0.30935 0.31087 0.31203 0.32058 0.32252 0.32541 0.33067 0.33170 0.33436 0.34031 0.34508 0.34708 0.34850 0.35213 0.35549 0.36053 0.36475 0.36676 0.37674 0.38029 0.38422 0.38812 0.39844 0.40117 0.41796 0.42328 0.42697 0.43485 0.43834 0.44532 0.44572 0.45237 0.45524 0.45759 0.46071 0.46466 0.47144 0.47745 0.48160 0.49191 0.49697 0.50506 0.51308 0.52186 0.53112 0.53547 0.55110 0.55744 0.56147 0.56248 0.56813 0.57618 0.57819 0.58255 0.59042 0.59688 0.60064 0.60753 0.61028 0.61272 0.62030 0.62450 0.63003 0.63396 0.63866 0.64272 0.64901 0.65821 0.66689 0.67222 0.67370 0.68186 0.68563 0.68671 0.69489 0.69753 0.70044 0.70522 0.70979 0.71496 0.71908 0.72390 0.72600 0.72985 0.73320 0.73668 0.73826 0.74697 0.74924 0.75105 0.75464 0.76154 0.76311 0.76575 0.77221 0.77735 0.78493 0.78784 0.79267 0.79728 0.80219 0.80407 0.81729 0.82005 0.82638 0.83249 0.84345 0.84523 0.85292 0.85671 0.86168 0.86371 0.86586 0.86815 0.87454 0.87676 0.88554 0.88651 0.89706 0.90628 0.91841 0.92322 0.92674 0.93668 0.94185 0.94580 0.95539 0.96193 0.96715 0.97967 0.98609 0.99902 1.01237 1.01572 1.01733 1.02695 1.03216 1.03590 1.05911 1.06523 1.08233 1.08548 1.09327 1.09662 1.11088 1.11502 1.14150 1.14463 1.15432 1.15831 1.17084 1.18319 1.18849 1.19461 1.20685 1.21809 1.22905 1.24603 1.25075 1.26912 1.28823 1.29965 1.30188 1.31366 1.31476 1.32106 1.34147 1.34936 1.35589 1.37820 1.38069 1.38488 1.41693 1.42875 1.43455 1.44891 1.45477 1.47339 1.48498 1.48784 1.49965 1.50400 1.51820 1.52404 1.52930 1.53297 1.54283 1.55150 1.55885 1.56770 1.56998 1.57512 1.57668 1.58795 1.59247 1.60054 1.60566 1.61112 1.61705 1.62335 1.63423 1.63978 1.64224 1.64812 1.65486 1.66759 1.67085 1.67424 1.68542 1.69098 1.69471 1.69810 1.70026 1.71184 1.71806 1.72139 1.72935 1.73846 1.74286 1.75483 1.76288 1.76983 1.77710 1.78515 1.78840 1.80062 1.80716 1.81857 1.81977 1.82659 1.84196 1.84876 1.86809 1.87188 1.87790 1.88122 1.88828 1.89476 1.90306 1.91117 1.91358 1.91627 1.92799 1.93898 1.94258 1.95089 1.95948 1.97630 1.98077 1.98188 1.98364 1.99089 2.02080 2.02485 2.03275 2.04956 2.05385 2.06458 2.07119 2.08499 2.09223 2.10394 2.12113 2.12713 2.14093 2.14594 2.16680 2.18191 2.19067 2.20231 2.20891 2.21673 2.23148 2.23655 2.25305 2.26068 2.27410 2.28311 2.28730 2.28860 2.29656 2.30726 2.31955 2.33080 2.33429 2.35101 2.36187 2.36871 2.37675 2.38841 2.41174 2.41804 2.42428 2.42793 2.43183 2.43721 2.43965 2.46336 2.47234 2.49233 2.50000 2.50204 2.52973 2.53461 2.53836 2.54731 2.56012 2.56798 2.57600 2.58316 2.58393 2.59947 2.60903 2.61943 2.63094 2.63476 2.64006 2.65388 2.66088 2.66623 2.67040 2.68011 2.69031 2.69546 2.70145 2.71108 2.72059 2.73139 2.73860 2.74551 2.74679 2.75793 2.76900 2.77487 2.77709 2.77891 2.78319 2.80219 2.81496 2.82892 2.83328 2.84983 2.85283 2.85704 2.86271 2.87182 2.89115 2.90105 2.90612 2.92744 2.93440 2.94227 2.94529 2.94927 2.95730 2.96281 2.98610 2.99070 2.99608 3.01479 3.03393 3.06091 3.07738 3.08823 3.09870 3.10232 3.11380 3.12358 3.13630 3.14775 3.16238 3.18107 3.20058 3.21260 3.22015 3.24728 3.25307 3.26500 3.29563 3.31072 3.36328 3.38269 3.40896 3.45368 3.48874 3.50575 3.53095 3.53897 3.57512 3.60326 3.61127 3.68341 3.68681 3.69210 3.74763 3.80937 3.81390 3.81900 3.82316 3.83932 3.84981 3.85928 3.86163 3.89571 3.91578 3.94421 3.95007 3.98188 3.99648 4.02063 4.06121 4.12431 4.14723 4.15441 4.15795 4.17412 4.21283 4.29432 4.30733 4.34394 4.37730 4.40003 4.44830 4.46985 4.66477 4.81519 4.83973 5.11116 5.21843 5.44104 5.48970 5.69460 9.77407 23.56476 23.78195 23.86584 23.87552 23.88439 23.92898 23.93798 23.94222 23.94832 23.96126 23.96959 23.98066 23.99235 24.01102 24.02391 24.07551 24.09616 24.17783 25.83191 26.12123 26.59407 35.50413 35.54212 35.69042 49.98956 215.76534 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.298868 -0.330767 0.217327 -0.223732 -0.275981 0.176575 0.580364 0.231338 -0.837247 -0.570565 0.033124 -0.847317 -0.148636 -0.629756 -0.611136 0.226807 0.022495 -0.129888 -0.632728 -0.904208 -0.768671 -0.072503 0.970268 0.169588 0.186281 0.166362 0.173231 0.175613 0.176807 0.138743 0.230483 0.214109 0.169887 0.173196 0.290218 0.152730 0.152696 0.147495 0.147869 0.152190 0.151503 0.188486 0.161672 0.162292 0.184140 0.183451 0.176924 -0.00000 1.22484125e+00 -6.33986295e-01 -4.23185211e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1132 -1.6114 -0.1076 3.5072 -208.4671 -148.5886 -142.2378 -8.8729 4.2898 -2.1580 -42.0360 17.8426 24.1934 -8.8729 4.2898 -2.1580 -11.8970 0.2739 15.0179 15.4052 64.9785 -47.4379 41.5099 -12.2544 7.1284 4.9459 -15159.6424 -2074.2282 -874.3234 -381.8927 303.9178 -14.9392 0.9132 -18.7668 -22.0940 -2746.6130 -2244.9330 -475.9742 109.0854 -9.5613 -1.0780 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1400.3941758 7.118E-9 5.601E-6 -31.6293497,13.5139829,18.1153667,4.6823274,-3.8546552,-1.4136964 C01 [X(C18H24Cl1N3O1)] 1.1995092 0.681913 0.0117406 -0.000003277 0.000000624 0.000002618 0.000012767 -0.000009213 0.000018777 -0.000003562 0.000002685 -0.000012635 0.000008686 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Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization ipconazole_RRR CONF82 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 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Optimization ipconazole_RRR CONF82 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_RRR/water/CONF82/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 1.7712 1.4385 0.9664 1.3625 1.4592 1.3419 1.3221 1.329 1.3611 1.5792 1.5587 1.5442 1.5506 1.5454 1.0935 1.5283 1.5384 1.0969 1.5285 1.0959 1.0914 1.0965 1.092 1.538 1.535 1.0964 1.09 1.0887 1.5104 1.093 1.0954 1.0919 1.0961 1.0943 1.0947 1.0883 1.0949 1.4 1.3985 1.0778 1.3934 1.085 1.3948 1.0846 1.3913 1.0828 1.3899 1.0827 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 107.8534 122.5765 109.3755 128.0094 102.7144 102.5477 111.1495 110.2946 108.7307 104.7609 111.9594 109.9055 104.8064 117.0792 107.1233 113.1718 107.551 106.6463 103.988 116.6951 104.4438 115.814 107.4688 107.561 105.3895 109.6992 111.9733 108.8626 113.4587 107.4093 101.9506 110.1395 112.5628 111.1606 113.3015 107.7012 110.4562 113.0491 107.8664 108.6199 108.0486 108.6687 114.4367 106.5523 107.2225 109.5171 110.396 108.4964 111.6093 109.9704 109.3606 109.2978 109.0703 107.4346 112.6961 110.5465 110.2521 107.9279 107.5737 107.6603 110.2885 112.2904 110.5033 107.8631 107.6006 108.1341 120.5037 121.1623 118.2971 110.5472 122.7595 126.6865 121.3649 119.5562 119.0789 121.3375 119.5998 119.0627 118.7263 120.7079 120.5657 118.7556 120.6698 120.5746 114.8127 121.7272 123.4579 119.2391 119.2422 121.5185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -172.4111 -56.6684 63.9087 -177.996 -0.0881 97.2085 -141.6018 -25.5855 -80.2864 40.9034 156.9196 0.3908 179.5005 178.1532 -2.7371 -0.2425 -179.7181 -0.4991 -179.5655 0.4677 179.9331 123.0159 -3.3015 -122.9164 3.9038 -122.4136 117.9715 -115.1656 118.517 -1.0979 -148.6231 82.5067 -36.065 -28.9369 -157.8071 83.6212 91.5068 -37.3634 -155.9351 63.6493 -55.8926 -175.2918 -59.5464 -179.0883 61.5126 -175.5338 64.9243 -54.4748 22.6046 -94.4422 146.4044 151.3097 34.263 -84.8904 -91.1621 151.7912 32.6378 171.0419 -67.0165 53.1587 48.9665 170.9081 -68.9167 -69.0898 52.8519 173.0271 42.9726 -75.1026 164.694 172.3769 54.3017 -65.9017 -67.3847 174.54 54.3366 -169.5259 68.9978 -48.7501 67.5326 -53.9437 -171.6915 -52.6558 -174.1321 68.1201 -40.7919 76.5505 -162.0026 76.8211 -165.8364 -44.3896 -163.6461 -46.3036 75.1433 -62.3835 58.4857 177.4078 173.1011 -66.0298 52.8924 55.3879 176.257 -64.8208 -179.6525 60.0168 -60.8085 -56.6861 -177.0168 62.1579 60.632 -59.6987 179.476 79.265 -98.488 -158.8697 23.3773 -41.6802 140.5669 -177.8715 2.1824 -0.0552 179.9987 177.824 -2.1103 0.0228 -179.9115 0.1229 -179.7292 -179.9308 0.2171 -0.0593 179.9393 179.8753 -0.126 179.9814 -0.1611 -0.1663 179.6911 179.9874 0.1299 -0.0113 -179.8687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00239 0.00320 0.00344 0.00370 0.00501 0.00516 0.00634 0.00957 0.01013 0.01198 0.01598 0.01717 0.01743 0.01862 0.02018 0.02032 0.02227 0.02393 0.02568 0.02635 0.02883 0.02892 0.03649 0.03664 0.03819 0.03969 0.04037 0.04072 0.04134 0.04223 0.04311 0.04385 0.04397 0.04481 0.04540 0.04600 0.04689 0.04754 0.04843 0.04923 0.05361 0.05465 0.05654 0.05912 0.06207 0.06483 0.06720 0.07281 0.07425 0.07448 0.08059 0.08756 0.09305 0.11049 0.11140 0.11408 0.11720 0.11750 0.11814 0.11936 0.12078 0.12085 0.12511 0.12715 0.13127 0.14020 0.14125 0.14897 0.14973 0.15052 0.16738 0.17387 0.17628 0.17754 0.17906 0.18841 0.18952 0.19259 0.19693 0.20179 0.20332 0.21178 0.22433 0.22744 0.23488 0.24753 0.25007 0.25436 0.26570 0.27022 0.27538 0.28538 0.29124 0.29256 0.29488 0.30942 0.31531 0.31694 0.32363 0.32479 0.32544 0.32663 0.32762 0.32824 0.32886 0.33071 0.33317 0.33670 0.33716 0.33768 0.33881 0.34266 0.34333 0.34623 0.35022 0.35109 0.35417 0.35690 0.35997 0.36141 0.36663 0.37143 0.37598 0.40037 0.40872 0.41687 0.42067 0.46077 0.46201 0.48333 0.49683 0.50117 0.51677 0.55058 Angle between quadratic step and forces= 70.93 degrees. 1 2 0.00028411 0.00000007 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 3.34715 2.71844 1.82615 2.57470 2.75756 2.53589 2.49845 2.51143 2.57218 2.98418 2.94550 2.91816 2.93017 2.92041 2.06638 2.88814 2.90715 2.07285 2.88842 2.07097 2.06240 2.07200 2.06359 2.90640 2.90075 2.07184 2.05974 2.05728 2.85428 2.06538 2.07007 2.06336 2.07140 2.06795 2.06873 2.05660 2.06902 2.64558 2.64269 2.03671 2.63306 2.05032 2.63577 2.04955 2.62916 2.04626 2.62647 2.04605 2.03882 1.88240 2.13936 1.90896 2.23419 1.79270 1.78979 1.93993 1.92500 1.89771 1.82842 1.95406 1.91821 1.82922 2.04342 1.86965 1.97522 1.87712 1.86133 1.81493 2.03671 1.82289 2.02134 1.87569 1.87729 1.83939 1.91461 1.95430 1.90001 1.98023 1.87465 1.77937 1.92230 1.96459 1.94012 1.97748 1.87974 1.92783 1.97308 1.88262 1.89577 1.88580 1.89663 1.99730 1.85969 1.87139 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-3.08898 1.08541 1.05879 -1.04138 3.13301 1.38321 -1.71917 -2.77302 0.40778 -0.72763 2.45317 -3.10445 0.03809 -0.00096 3.14158 3.10362 -0.03683 0.00039 -3.14005 0.00214 -3.13686 -3.14039 0.00379 -0.00103 3.14054 3.13942 -0.00220 3.14127 -0.00281 -0.00290 3.13620 3.14137 0.00227 -0.00020 -3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002032 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.977483e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2074.0959122071 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 -0.0586598113 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.719038 0.000000 10.392779 2.970774 0.000000 11.259497 4.075797 1.362470 0.000000 12.451768 4.327727 2.195198 2.260777 0.000000 8.294790 1.438538 2.525550 3.423163 4.422500 0.000000 9.008305 2.490460 3.071899 3.392685 4.709360 1.579158 0.000000 6.758597 2.460557 3.869095 4.721058 5.901052 1.558693 2.485465 0.000000 8.032369 3.530050 4.382062 4.630557 6.196430 2.479825 1.550577 2.374770 0.000000 6.845459 3.650630 4.442230 4.902201 6.527843 2.432485 2.449179 1.528337 1.528488 0.000000 9.992456 2.802999 3.804869 4.048136 4.820626 2.665324 1.545417 3.683741 2.584266 3.799908 0.000000 8.941773 2.425019 1.459237 2.475209 3.613634 1.544226 2.588858 2.540307 3.555499 3.231459 3.742539 0.000000 6.071854 3.283516 4.355305 5.350721 6.400482 2.636410 3.891199 1.538398 3.818782 2.598102 5.121205 2.920408 0.000000 10.668941 4.318329 4.992803 4.887755 5.873733 3.988284 2.532811 4.767461 2.943478 4.434988 1.537998 4.988838 6.278783 0.000000 11.194821 3.041859 3.388046 3.552326 3.701779 3.260504 2.569459 4.637203 3.949928 4.992016 1.535010 3.883898 5.878721 2.495851 0.000000 4.562062 4.498894 5.854188 6.799779 7.905383 3.945674 4.989842 2.521805 4.514317 3.163334 6.160923 4.409210 1.510419 7.172912 7.108032 0.000000 11.191186 3.195978 1.341933 2.206863 1.328993 3.338421 3.977459 4.751737 5.416748 5.558348 4.308668 2.518301 5.149427 5.585331 3.479932 6.648672 0.000000 4.027529 4.804992 6.715060 7.764541 8.630800 4.620325 5.660924 3.260156 5.193574 4.071589 6.582190 5.333582 2.527445 7.613830 7.547439 1.399980 7.338333 0.000000 4.028106 5.683553 6.634424 7.408894 8.773841 4.888979 5.728246 3.438955 5.003807 3.521119 7.030083 5.180751 2.534374 7.868725 8.060850 1.398451 7.577413 2.402452 0.000000 2.735031 6.139624 8.076822 9.084700 10.018024 5.933933 6.844220 4.499932 6.171440 5.047300 7.734314 6.674866 3.816606 8.638653 8.797137 2.435562 8.729184 1.393353 2.788438 0.000000 2.733895 6.856725 8.010358 8.780668 10.143957 6.148379 6.901249 4.633091 6.011383 4.610581 8.123310 6.553225 3.822113 8.866841 9.246561 2.435153 8.934310 2.787808 1.394789 2.426770 0.000000 12.421098 4.688460 2.096962 1.322121 1.361140 4.380616 4.341507 5.808366 5.718225 6.119669 4.615438 3.506378 6.425890 5.423922 3.686479 7.911305 2.098790 8.787032 8.612749 10.141512 9.990501 0.000000 1.771238 7.029840 8.627657 9.516389 10.684983 6.571848 7.373081 5.046536 6.514083 5.254078 8.418447 7.177496 4.300694 9.200965 9.556889 2.790824 9.425265 2.395949 2.396321 1.391293 1.389866 10.664795 0.000000 9.702590 3.205135 2.668554 2.583881 4.253823 2.169394 1.093481 3.181716 2.150018 2.923456 2.133586 2.508742 4.401361 2.799665 2.712063 5.594147 3.729773 6.438279 6.186743 7.634336 7.422048 3.612529 8.049399 0.000000 6.484877 2.463012 4.608698 5.511944 6.468527 2.117933 2.844887 1.096903 2.618078 2.132018 3.661338 3.407862 2.141998 4.723628 4.724829 2.677223 5.313522 2.925369 3.757192 4.099138 4.735209 6.496356 4.854164 3.774653 0.000000 7.803053 3.702169 5.164258 5.520034 6.862016 3.006382 2.179659 2.727794 1.095911 2.149514 2.655435 4.336544 4.198788 2.887195 4.165319 4.670468 6.052031 5.068131 5.253399 5.935782 6.096523 6.511474 6.384965 3.018064 2.506545 0.000000 8.616438 4.505465 4.886437 4.838425 6.611367 3.392760 2.204948 3.362524 1.091377 2.203526 3.062102 4.222715 4.706067 2.911494 4.369172 5.340805 5.996834 6.104156 5.615970 6.991230 6.565216 5.930485 7.179379 2.360561 3.682681 1.762905 0.000000 7.257413 4.170254 4.211912 4.504626 6.352590 2.785150 2.832895 2.166097 2.179093 1.096456 4.333605 3.041924 2.819280 4.923862 5.347514 3.508616 5.455601 4.660816 3.600781 5.631539 4.782647 5.799150 5.661679 2.904659 3.048719 3.060950 2.489411 0.000000 5.987186 4.485774 5.514622 5.981040 7.610818 3.412936 3.423295 2.192948 2.202100 1.092002 4.626243 4.249500 2.940116 5.101210 5.931349 2.950438 6.612397 3.749722 3.042625 4.471599 3.891588 7.208686 4.512429 3.949949 2.462583 2.439870 2.688666 1.767142 0.000000 9.539721 2.590160 4.425001 4.912470 5.449350 2.840733 2.151742 3.610241 2.874089 3.956315 1.096371 4.172142 5.026080 2.147633 2.153065 5.919462 4.789961 6.112121 6.905736 7.212533 7.903454 5.454774 8.020473 3.029006 3.269207 2.562363 3.558837 4.703403 4.635531 0.000000 8.676507 2.638216 2.055153 3.249113 3.932817 2.167327 3.528995 2.806439 4.386494 3.801530 4.603235 1.089967 2.633067 5.946608 4.671461 4.124141 2.698044 4.994094 4.977537 6.352475 6.340498 4.101244 6.907554 3.583873 3.609144 5.067069 5.146487 3.638896 4.694945 4.859267 0.000000 8.800575 3.370332 2.062835 2.563571 4.222239 2.177521 2.842817 2.734023 3.467368 2.954453 4.221458 1.088663 3.020498 5.237523 4.535063 4.388639 3.320148 5.516126 4.875350 6.771322 6.256037 3.797819 7.064966 2.514434 3.768807 4.411961 3.932574 2.413563 3.934301 4.770547 1.768080 0.000000 6.527950 3.853722 4.123942 4.992188 6.225900 2.964979 4.142053 2.170189 4.118828 2.815380 5.527479 2.712600 1.092952 6.630944 6.183765 2.137060 5.042726 3.392373 2.639189 4.557037 4.023179 6.125079 4.785361 4.388415 3.052139 4.726276 4.842769 2.593812 3.245924 5.631227 2.397784 2.496924 0.000000 6.524678 2.994003 4.271880 5.449536 6.112570 2.806905 4.288402 2.164252 4.524420 3.516359 5.331611 2.983654 1.095436 6.650822 5.872191 2.136009 4.800273 2.704149 3.337069 4.063928 4.515134 6.366245 4.782443 4.831243 2.517995 4.830633 5.488122 3.777567 3.941490 5.145313 2.381233 3.392173 1.764075 0.000000 8.354675 0.966360 3.295059 4.554762 4.646947 1.963576 3.318421 2.585173 4.199762 4.001995 3.765251 2.603372 2.939405 5.271614 3.944364 4.125697 3.396165 4.347928 5.394841 5.708572 6.550017 5.151315 6.660665 3.981472 2.583591 4.367860 5.216705 4.477070 4.746427 3.482522 2.401866 3.568469 3.560877 2.361281 0.000000 10.062257 4.719063 5.671421 5.628597 6.797266 4.270714 2.829501 4.697040 2.633826 4.148272 2.203076 5.414796 6.232026 1.091882 3.469838 6.921905 6.385621 7.311316 7.517507 8.207066 8.393401 6.316765 8.694224 3.252234 4.549890 2.320353 2.486604 4.744860 4.607706 2.488721 6.346160 5.555778 6.640831 6.726036 5.619509 0.000000 11.194757 4.852591 4.868256 4.471111 5.678436 4.304531 2.768007 5.162520 3.212112 4.652529 2.179521 5.018303 6.618019 1.096136 2.788922 7.588913 5.559112 8.195489 8.166384 9.245567 9.220044 5.001153 9.699222 2.594552 5.329090 3.465959 2.885887 4.908627 5.382155 3.064946 6.058341 5.105474 6.798716 7.053603 5.799312 1.769335 0.000000 11.478728 4.888400 5.685425 5.576035 6.239101 4.819835 3.486704 5.669161 3.980785 5.461564 2.174428 5.831264 7.173199 1.094312 2.676050 8.062612 6.076246 8.388457 8.832145 9.399038 9.801458 5.900495 10.044458 3.765209 5.507213 3.768938 3.975443 5.997530 6.095202 2.514303 6.745405 6.185451 7.587222 7.450012 5.841607 1.763876 1.768285 0.000000 11.921168 3.821041 4.405880 4.521732 4.359325 4.245041 3.513620 5.544689 4.746410 5.899669 2.172563 4.950465 6.816306 2.705911 1.094724 7.981290 4.303735 8.296375 8.977725 9.504793 10.111621 4.451252 10.330555 3.720217 5.480179 4.775535 5.113427 6.337999 6.770757 2.493955 5.683900 5.628156 7.199115 6.761832 4.691154 3.695435 3.116442 2.422201 0.000000 10.998228 2.418629 2.892081 3.403243 3.111571 2.970858 2.849931 4.435094 4.332551 5.098506 2.192706 3.443476 5.478808 3.466665 1.088308 6.779076 2.694117 7.177826 7.832466 8.485185 9.052088 3.452023 9.321629 3.068097 4.538884 4.578703 4.934149 5.439602 6.068119 2.514295 4.037429 4.288617 5.798824 5.289501 3.195036 4.343942 3.800140 3.687669 1.764580 0.000000 11.759685 3.738005 3.151591 2.904258 3.263912 3.649370 2.831913 5.078408 4.216931 5.246860 2.175395 3.915017 6.269597 2.754242 1.094878 7.570268 3.346080 8.172130 8.406757 9.440269 9.646994 2.933735 10.094578 2.527672 5.364653 4.647026 4.426492 5.394154 6.243716 3.067775 4.799720 4.397230 6.394152 6.336944 4.602545 3.790681 2.597704 3.018608 1.766929 1.767739 0.000000 10.913410 2.951055 2.127824 3.233284 2.153909 3.467445 4.397247 4.756162 5.786685 5.811344 4.665021 2.834611 4.987460 6.076010 3.894085 6.435157 1.077780 6.968489 7.487780 8.358461 8.801573 3.155220 9.164901 4.390208 5.184838 6.296776 6.511626 5.833319 6.802813 4.913681 2.662186 3.794562 5.017690 4.426619 2.897711 6.824628 6.219805 6.516410 4.622269 2.914524 4.028287 0.000000 4.876950 4.246637 6.478380 7.619901 8.231454 4.382718 5.500437 3.264601 5.259878 4.359872 6.227190 5.204499 2.725740 7.362808 7.081451 2.153056 6.931627 1.084980 3.388411 2.141982 3.872768 8.529211 3.377310 6.358733 2.719399 5.046129 6.265413 5.053683 4.228141 5.643061 4.824695 5.596820 3.733763 2.542432 3.717033 7.148932 8.032070 8.039984 7.753273 6.630845 7.801274 6.449936 0.000000 4.876599 5.873374 6.329726 6.960332 8.498615 4.876270 5.623968 3.577777 4.920447 3.398048 7.047555 4.922562 2.738443 7.826722 8.028991 2.151815 7.378088 3.388569 1.084575 3.872989 2.142761 8.207033 3.376851 5.896703 4.161915 5.373453 5.388674 3.147455 3.049381 7.091725 4.795719 4.410060 2.416407 3.646999 5.660314 7.520813 7.979095 8.847789 9.007599 7.843826 8.235113 7.418038 4.289419 0.000000 2.873309 6.635717 8.815831 9.875014 10.662973 6.621346 7.519525 5.267544 6.884696 5.897636 8.253715 7.460929 4.684019 9.156341 9.299644 3.417179 9.367005 2.157524 3.871264 1.082836 3.406394 10.873987 2.154173 8.384827 4.698527 6.515145 7.736886 6.574150 5.328030 7.613659 7.115319 7.658593 5.507552 4.776600 6.178672 8.708593 9.851670 9.830716 9.920100 8.966695 10.027801 8.914393 2.473694 4.955807 0.000000 2.872108 7.779769 8.706859 9.374109 10.870998 6.958050 7.609556 5.466905 6.627011 5.224126 8.889202 7.266537 4.691418 9.532745 10.040697 3.416278 9.702821 3.870525 2.158324 3.406575 1.082722 10.622456 2.152885 8.038427 5.658101 6.770759 7.042535 5.248056 4.447074 8.742789 7.095917 6.837430 4.713369 5.447083 7.512425 9.015364 9.807045 10.501627 10.929665 9.898784 10.368838 9.639774 4.955478 2.473981 4.298607 0.000000 13.349763 5.684046 3.137045 2.100543 2.153137 5.328752 5.076638 6.737400 6.388050 6.896364 5.240583 4.495065 7.408418 5.806967 4.259310 8.875769 3.141186 9.787526 9.508582 11.127058 10.881144 1.078899 11.604481 4.238764 7.431425 7.195710 6.445926 6.519490 7.972905 6.159311 5.134588 4.650691 7.062369 7.406415 6.198659 6.732243 5.227452 6.204804 4.885007 4.209897 3.333869 4.169057 9.557423 9.042000 11.876354 11.464525 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.0191,.2584,.0659;-1.5408,-.0758,1.6898;-3.2143,-1.5178,-.2966;-4.0612,-1.1914,-1.3128;-5.2222,-1.9877,.4562;-1.2684,-.014,.2786;-1.9217,1.2679,-.3723;.2615,.1501,.03;-.7396,2.0228,-1.0334;.3407,.9655,-1.2603;-2.7776,2.1661,.5491;-1.7715,-1.3166,-.381;1.1089,-1.1333,.0644;-3.1512,3.473,-.1705;-4.0671,1.4829,1.0253;2.5873,-.8239,.0653;-3.9245,-1.9826,.7429;3.2304,-.431,1.2452;3.3383,-.876,-1.1132;4.5835,-.099,1.2577;4.6938,-.5476,-1.1247;-5.2473,-1.4885,-.8099;5.2983,-.1611,.0656;-2.5811,.9219,-1.173;.6041,.795,.8485;-.3534,2.7814,-.3432;-1.0431,2.5368,-1.947;.0999,.3323,-2.1224;1.3327,1.3904,-1.4272;-2.1718,2.4225,1.4262;-1.3093,-2.1742,.1077;-1.5046,-1.3351,-1.4363;.8717,-1.7605,-.7987;.8628,-1.707,.9646;-1.0243,-.8039,2.0596;-2.2782,4.0742,-.4324;-3.7033,3.2599,-1.0932;-3.7952,4.086,.4676;-4.64,2.1592,1.6679;-3.8684,.5742,1.5902;-4.7006,1.2217,.1714;-3.4666,-2.3116,1.6614;2.6672,-.3835,2.1714;2.8611,-1.1762,-2.0397;5.0712,.1993,2.1773;5.2652,-.5926,-2.0433;-6.1549,-1.3483,-1.3761; 0.5565876 0.0961831 0.0896136 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= 1.07D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.39D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 666 665 666 666 666 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39417575306 -1400.39417575327 -0.000000000203 -1400.39417575 2 1.395096669746e+03 -7.426197702365e+03 2.556662307702e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 790000000 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= 5.05D-14 1.00D-09 XBig12= 2.64D+02 7.24D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 4.17D+01 1.10D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 3.04D-01 5.16D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.42D-03 3.25D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 4.33D-06 2.15D-04. 116 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 8.72D-09 9.69D-06. 37 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.19D-11 2.72D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.28D-14 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.973 21.938 282.333 -3.621 -1.557 342.762 414.180 25.213 284.014 -3.580 -0.658 366.776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148505S 2021-08-30T17:47:50.000 -101.55669 -19.12617 -14.40311 -14.34410 -14.31304 -10.23854 -10.23750 -10.23349 -10.22167 -10.21189 -10.18676 -10.18572 -10.18541 -10.17970 -10.17956 -10.17004 -10.16826 -10.16508 -10.16438 -10.15484 -10.15374 -10.14591 -10.14133 -9.47127 -7.23564 -7.22623 -7.22592 -1.08586 -1.02971 -0.91003 -0.89420 -0.85373 -0.84674 -0.83531 -0.79339 -0.76426 -0.75905 -0.74427 -0.71174 -0.67995 -0.67185 -0.65164 -0.63253 -0.62263 -0.60472 -0.59023 -0.58208 -0.56471 -0.54967 -0.54460 -0.50886 -0.49408 -0.49152 -0.48081 -0.47211 -0.46028 -0.45396 -0.44222 -0.43701 -0.43531 -0.43215 -0.42805 -0.41972 -0.41646 -0.40968 -0.40165 -0.39824 -0.38315 -0.37385 -0.37293 -0.36512 -0.35778 -0.35377 -0.34400 -0.34145 -0.33805 -0.33264 -0.32515 -0.32030 -0.32000 -0.31600 -0.30632 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3.45368 3.48874 3.50575 3.53095 3.53897 3.57512 3.60326 3.61127 3.68341 3.68681 3.69210 3.74763 3.80937 3.81390 3.81900 3.82316 3.83932 3.84981 3.85928 3.86163 3.89571 3.91578 3.94421 3.95007 3.98188 3.99648 4.02063 4.06121 4.12431 4.14723 4.15441 4.15795 4.17412 4.21283 4.29432 4.30733 4.34394 4.37730 4.40003 4.44830 4.46985 4.66477 4.81519 4.83973 5.11116 5.21843 5.44104 5.48970 5.69460 9.77407 23.56476 23.78195 23.86584 23.87552 23.88439 23.92898 23.93798 23.94222 23.94832 23.96126 23.96959 23.98066 23.99235 24.01102 24.02391 24.07551 24.09616 24.17783 25.83191 26.12123 26.59407 35.50413 35.54212 35.69042 49.98956 215.76534 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.298868 -0.330767 0.217327 -0.223732 -0.275981 0.176575 0.580364 0.231338 -0.837247 -0.570565 0.033124 -0.847317 -0.148636 -0.629756 -0.611137 0.226807 0.022495 -0.129887 -0.632728 -0.904208 -0.768671 -0.072503 0.970267 0.169588 0.186281 0.166362 0.173231 0.175613 0.176807 0.138743 0.230483 0.214109 0.169887 0.173196 0.290218 0.152730 0.152696 0.147495 0.147869 0.152190 0.151503 0.188486 0.161672 0.162292 0.184140 0.183451 0.176924 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C C C C C C C C C 0.298868 -0.040549 0.217327 -0.223732 -0.275981 0.176575 0.749952 0.417619 -0.497654 -0.218144 0.171867 -0.402725 0.194447 -0.176834 -0.159574 0.226807 0.210981 0.031785 -0.470436 -0.720068 -0.585221 0.104421 0.970267 0.00000 1.22484123e+00 -6.33986416e-01 -4.23179850e-02 4.15973312e+02 2.19381145e+01 2.82333277e+02 -3.62089693e+00 -1.55663012e+00 3.42761961e+02 -0.7278 0.0011 0.0014 0.0017 5.0320 9.1684 23.4021 31.1267 36.1016 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 23.2002 31.0760 35.9509 59.7249 72.4438 80.6713 98.0580 109.6463 129.9457 140.3456 167.9448 213.5033 231.3472 243.9088 256.8494 271.4141 291.1624 299.2973 301.4864 310.3778 328.0235 356.4257 389.8505 398.3712 405.3350 419.5903 423.6875 453.9933 471.9122 501.1084 528.1570 553.0920 591.2099 616.6181 644.1899 661.8139 669.8851 688.1707 722.5761 740.9240 778.1432 820.4738 835.1998 850.3099 860.8047 863.8941 881.9731 894.4001 901.9671 905.5937 916.1583 939.9295 953.2288 963.2228 966.2736 973.1120 985.8462 990.2296 1015.2195 1024.2976 1025.5096 1027.3762 1069.4769 1077.4094 1090.2234 1104.1208 1123.0093 1126.4032 1134.2139 1140.1906 1155.2959 1185.3509 1197.4320 1201.4295 1207.2630 1222.6372 1226.8030 1234.7025 1256.5011 1286.5754 1300.2826 1311.1002 1315.1915 1318.5946 1325.7225 1335.0895 1342.8634 1347.4988 1358.5331 1363.6376 1370.5355 1388.0550 1394.8998 1395.4885 1399.0039 1409.8941 1419.5702 1433.2025 1469.7024 1478.7793 1481.6233 1485.3040 1486.5145 1490.6890 1492.4161 1496.8338 1507.9366 1514.2782 1537.2033 1611.4525 1626.5074 3009.8850 3010.9517 3013.1704 3017.2769 3022.4315 3024.0614 3028.2310 3045.0426 3068.7163 3075.0735 3077.3145 3082.5645 3086.9791 3091.6334 3096.3656 3137.3470 3150.3733 3169.3787 3173.2960 3198.9167 3200.3111 3259.3680 3275.0703 3789.3498 4.7497 6.7531 4.5459 4.1369 4.1060 4.1797 5.8051 3.4194 4.8756 7.8977 4.3576 2.5121 2.9211 1.6209 1.7095 2.5009 2.1865 4.7842 3.1761 3.2269 1.1518 2.8475 3.1348 3.1133 3.2538 2.9039 2.2913 2.8026 2.3481 3.1575 3.1153 4.0134 2.4724 3.3839 6.8239 3.6221 5.3312 3.5070 3.2792 3.4880 3.4687 2.4650 1.2519 2.2001 2.1264 2.2930 1.4968 2.0982 1.4265 2.3992 7.0981 1.1893 1.6719 1.8388 1.3770 1.6052 1.3646 2.2152 1.5577 3.4034 4.3176 3.9567 2.2431 3.1447 2.8831 2.0185 2.3374 2.0871 2.4218 1.4737 2.2878 1.7279 1.7363 1.1265 2.0706 1.4994 2.9129 1.7107 1.6536 2.4544 1.3582 1.4120 1.5484 2.0334 1.8898 1.3356 1.7100 1.4686 1.6246 1.4139 1.4329 1.3684 1.2958 1.6468 1.4268 1.2262 1.3926 2.4092 1.4542 1.0526 1.0849 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Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9413,-.0125,-.011;-1.6105,-.1058,-1.708;-3.3549,1.3883,.1762;-4.1977,1.0917,1.2047;-5.3724,1.7345,-.6168;-1.3484,-.0716,-.2939;-1.9584,-1.336,.4292;.1844,-.1617,-.0258;-.7544,-2.0036,1.1427;.283,-.8939,1.312;-2.7714,-2.3204,-.4415;-1.9063,1.2481,.282;.9828,1.149,-.1326;-3.1016,-3.5949,.3537;-4.0816,-1.7172,-.9667;2.4718,.897,-.1051;-4.0729,1.7619,-.8942;3.1397,.4585,-1.2547;3.2099,1.049,1.073;4.5045,.1786,-1.2382;4.5767,.7741,1.1133;-5.3898,1.3121,.677;5.2059,.3399,-.0475;-2.6375,-.9679,1.2032;.5584,-.8412,-.8015;-.3337,-2.7872,.5024;-1.0463,-2.4728,2.0839;.0108,-.2195,2.1325;1.2889,-1.2696,1.5109;-2.1486,-2.6059,-1.2974;-1.4726,2.0918,-.2548;-1.6497,1.3406,1.336;.7144,1.8176,.6892;.7231,1.6573,-1.0675;-1.1187,.618,-2.118;-2.2087,-4.1452,.6573;-3.6695,-3.3477,1.2581;-3.7162,-4.2696,-.2501;-4.6228,-2.4526,-1.5707;-3.9125,-.8373,-1.5844;-4.7321,-1.4294,-.1343;-3.6198,2.0522,-1.828;2.5869,.3335,-2.1799;2.7134,1.3861,1.9764;5.0113,-.1559,-2.1348;5.1378,.8964,2.0311;-6.2964,1.1717,1.2447; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF82/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_RRR CONF82 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 2074.0959122071 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 -0.0586598113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.719038 0.000000 10.392779 2.970774 0.000000 11.259497 4.075797 1.362470 0.000000 12.451768 4.327727 2.195198 2.260777 0.000000 8.294790 1.438538 2.525550 3.423163 4.422500 0.000000 9.008305 2.490460 3.071899 3.392685 4.709360 1.579158 0.000000 6.758597 2.460557 3.869095 4.721058 5.901052 1.558693 2.485465 0.000000 8.032369 3.530050 4.382062 4.630557 6.196430 2.479825 1.550577 2.374770 0.000000 6.845459 3.650630 4.442230 4.902201 6.527843 2.432485 2.449179 1.528337 1.528488 0.000000 9.992456 2.802999 3.804869 4.048136 4.820626 2.665324 1.545417 3.683741 2.584266 3.799908 0.000000 8.941773 2.425019 1.459237 2.475209 3.613634 1.544226 2.588858 2.540307 3.555499 3.231459 3.742539 0.000000 6.071854 3.283516 4.355305 5.350721 6.400482 2.636410 3.891199 1.538398 3.818782 2.598102 5.121205 2.920408 0.000000 10.668941 4.318329 4.992803 4.887755 5.873733 3.988284 2.532811 4.767461 2.943478 4.434988 1.537998 4.988838 6.278783 0.000000 11.194821 3.041859 3.388046 3.552326 3.701779 3.260504 2.569459 4.637203 3.949928 4.992016 1.535010 3.883898 5.878721 2.495851 0.000000 4.562062 4.498894 5.854188 6.799779 7.905383 3.945674 4.989842 2.521805 4.514317 3.163334 6.160923 4.409210 1.510419 7.172912 7.108032 0.000000 11.191186 3.195978 1.341933 2.206863 1.328993 3.338421 3.977459 4.751737 5.416748 5.558348 4.308668 2.518301 5.149427 5.585331 3.479932 6.648672 0.000000 4.027529 4.804992 6.715060 7.764541 8.630800 4.620325 5.660924 3.260156 5.193574 4.071589 6.582190 5.333582 2.527445 7.613830 7.547439 1.399980 7.338333 0.000000 4.028106 5.683553 6.634424 7.408894 8.773841 4.888979 5.728246 3.438955 5.003807 3.521119 7.030083 5.180751 2.534374 7.868725 8.060850 1.398451 7.577413 2.402452 0.000000 2.735031 6.139624 8.076822 9.084700 10.018024 5.933933 6.844220 4.499932 6.171440 5.047300 7.734314 6.674866 3.816606 8.638653 8.797137 2.435562 8.729184 1.393353 2.788438 0.000000 2.733895 6.856725 8.010358 8.780668 10.143957 6.148379 6.901249 4.633091 6.011383 4.610581 8.123310 6.553225 3.822113 8.866841 9.246561 2.435153 8.934310 2.787808 1.394789 2.426770 0.000000 12.421098 4.688460 2.096962 1.322121 1.361140 4.380616 4.341507 5.808366 5.718225 6.119669 4.615438 3.506378 6.425890 5.423922 3.686479 7.911305 2.098790 8.787032 8.612749 10.141512 9.990501 0.000000 1.771238 7.029840 8.627657 9.516389 10.684983 6.571848 7.373081 5.046536 6.514083 5.254078 8.418447 7.177496 4.300694 9.200965 9.556889 2.790824 9.425265 2.395949 2.396321 1.391293 1.389866 10.664795 0.000000 9.702590 3.205135 2.668554 2.583881 4.253823 2.169394 1.093481 3.181716 2.150018 2.923456 2.133586 2.508742 4.401361 2.799665 2.712063 5.594147 3.729773 6.438279 6.186743 7.634336 7.422048 3.612529 8.049399 0.000000 6.484877 2.463012 4.608698 5.511944 6.468527 2.117933 2.844887 1.096903 2.618078 2.132018 3.661338 3.407862 2.141998 4.723628 4.724829 2.677223 5.313522 2.925369 3.757192 4.099138 4.735209 6.496356 4.854164 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0.000000 9.539721 2.590160 4.425001 4.912470 5.449350 2.840733 2.151742 3.610241 2.874089 3.956315 1.096371 4.172142 5.026080 2.147633 2.153065 5.919462 4.789961 6.112121 6.905736 7.212533 7.903454 5.454774 8.020473 3.029006 3.269207 2.562363 3.558837 4.703403 4.635531 0.000000 8.676507 2.638216 2.055153 3.249113 3.932817 2.167327 3.528995 2.806439 4.386494 3.801530 4.603235 1.089967 2.633067 5.946608 4.671461 4.124141 2.698044 4.994094 4.977537 6.352475 6.340498 4.101244 6.907554 3.583873 3.609144 5.067069 5.146487 3.638896 4.694945 4.859267 0.000000 8.800575 3.370332 2.062835 2.563571 4.222239 2.177521 2.842817 2.734023 3.467368 2.954453 4.221458 1.088663 3.020498 5.237523 4.535063 4.388639 3.320148 5.516126 4.875350 6.771322 6.256037 3.797819 7.064966 2.514434 3.768807 4.411961 3.932574 2.413563 3.934301 4.770547 1.768080 0.000000 6.527950 3.853722 4.123942 4.992188 6.225900 2.964979 4.142053 2.170189 4.118828 2.815380 5.527479 2.712600 1.092952 6.630944 6.183765 2.137060 5.042726 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3.141186 9.787526 9.508582 11.127058 10.881144 1.078899 11.604481 4.238764 7.431425 7.195710 6.445926 6.519490 7.972905 6.159311 5.134588 4.650691 7.062369 7.406415 6.198659 6.732243 5.227452 6.204804 4.885007 4.209897 3.333869 4.169057 9.557423 9.042000 11.876354 11.464525 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.0191,.2584,.0659;-1.5408,-.0758,1.6898;-3.2143,-1.5178,-.2966;-4.0612,-1.1914,-1.3128;-5.2222,-1.9877,.4562;-1.2684,-.014,.2786;-1.9217,1.2679,-.3723;.2615,.1501,.03;-.7396,2.0228,-1.0334;.3407,.9655,-1.2603;-2.7776,2.1661,.5491;-1.7715,-1.3166,-.381;1.1089,-1.1333,.0644;-3.1512,3.473,-.1705;-4.0671,1.4829,1.0253;2.5873,-.8239,.0653;-3.9245,-1.9826,.7429;3.2304,-.431,1.2452;3.3383,-.876,-1.1132;4.5835,-.099,1.2577;4.6938,-.5476,-1.1247;-5.2473,-1.4885,-.8099;5.2983,-.1611,.0656;-2.5811,.9219,-1.173;.6041,.795,.8485;-.3534,2.7814,-.3432;-1.0431,2.5368,-1.947;.0999,.3323,-2.1224;1.3327,1.3904,-1.4272;-2.1718,2.4225,1.4262;-1.3093,-2.1742,.1077;-1.5046,-1.3351,-1.4363;.8717,-1.7605,-.7987;.8628,-1.707,.9646;-1.0243,-.8039,2.0596;-2.2782,4.0742,-.4324;-3.7033,3.2599,-1.0932;-3.7952,4.086,.4676;-4.64,2.1592,1.6679;-3.8684,.5742,1.5902;-4.7006,1.2217,.1714;-3.4666,-2.3116,1.6614;2.6672,-.3835,2.1714;2.8611,-1.1762,-2.0397;5.0712,.1993,2.1773;5.2652,-.5926,-2.0433;-6.1549,-1.3483,-1.3761; 0.5565876 0.0961831 0.0896136 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= 1.07D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.39D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 666 665 666 666 666 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39417575318 -1400.39417575 1 1.395096669833e+03 -7.426197705301e+03 2.556662310551e+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. 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2.33429 2.35101 2.36187 2.36871 2.37675 2.38841 2.41174 2.41804 2.42428 2.42793 2.43183 2.43721 2.43965 2.46336 2.47234 2.49233 2.50000 2.50204 2.52973 2.53461 2.53836 2.54731 2.56012 2.56798 2.57600 2.58316 2.58393 2.59947 2.60903 2.61943 2.63094 2.63476 2.64006 2.65388 2.66088 2.66623 2.67040 2.68011 2.69031 2.69546 2.70145 2.71108 2.72059 2.73139 2.73860 2.74551 2.74679 2.75793 2.76900 2.77487 2.77709 2.77891 2.78319 2.80219 2.81496 2.82892 2.83328 2.84983 2.85283 2.85704 2.86271 2.87182 2.89115 2.90105 2.90612 2.92744 2.93440 2.94227 2.94529 2.94927 2.95730 2.96281 2.98610 2.99070 2.99608 3.01479 3.03393 3.06091 3.07738 3.08823 3.09870 3.10232 3.11380 3.12358 3.13630 3.14775 3.16238 3.18107 3.20058 3.21260 3.22015 3.24728 3.25307 3.26500 3.29563 3.31072 3.36328 3.38269 3.40896 3.45368 3.48874 3.50575 3.53095 3.53897 3.57512 3.60326 3.61127 3.68341 3.68681 3.69210 3.74763 3.80937 3.81390 3.81900 3.82316 3.83932 3.84981 3.85928 3.86163 3.89571 3.91578 3.94421 3.95007 3.98188 3.99648 4.02063 4.06121 4.12431 4.14723 4.15441 4.15795 4.17412 4.21283 4.29432 4.30733 4.34394 4.37730 4.40003 4.44830 4.46985 4.66477 4.81519 4.83973 5.11116 5.21843 5.44104 5.48970 5.69460 9.77407 23.56476 23.78195 23.86584 23.87552 23.88439 23.92898 23.93798 23.94222 23.94832 23.96126 23.96959 23.98066 23.99235 24.01102 24.02391 24.07551 24.09616 24.17783 25.83191 26.12123 26.59407 35.50413 35.54212 35.69042 49.98956 215.76534 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.298868 -0.330767 0.217327 -0.223732 -0.275981 0.176575 0.580364 0.231338 -0.837247 -0.570565 0.033124 -0.847317 -0.148636 -0.629756 -0.611136 0.226807 0.022495 -0.129887 -0.632728 -0.904208 -0.768671 -0.072503 0.970267 0.169588 0.186281 0.166362 0.173231 0.175613 0.176807 0.138743 0.230483 0.214109 0.169887 0.173196 0.290218 0.152730 0.152696 0.147495 0.147869 0.152190 0.151503 0.188486 0.161672 0.162292 0.184140 0.183451 0.176924 -0.00000 3.1132 -1.6114 -0.1076 3.5072 -208.4672 -148.5886 -142.2378 -8.8729 4.2898 -2.1580 -42.0360 17.8426 24.1934 -8.8729 4.2898 -2.1580 -11.8969 0.2739 15.0179 15.4052 64.9785 -47.4378 41.5099 -12.2544 7.1284 4.9459 -15159.6431 -2074.2282 -874.3234 -381.8928 303.9178 -14.9392 0.9132 -18.7669 -22.0940 -2746.6131 -2244.9330 -475.9742 109.0854 -9.5613 -1.0780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ21 PAULAPLA 2021-08-30T00:00:00.000 0 Wavefunction ipconazole_RRRCONF82 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3941758 RMSD=1.926e-09 Dipole=1.1995094,0.681913,0.0117402 Quadrupole=-31.6293621,13.5139889,18.1153733,4.682329,-3.8546588,-1.413697 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9413188959 -0.012543833 -0.0110043283 0 -1.6104723987 -0.1057602042 -1.7080020587 0 -3.3549098469 1.3883468836 0.1761638104 0 -4.1977461004 1.0917497199 1.2047461792 0 -5.3723829734 1.7345174143 -0.6168440133 0 -1.3484340814 -0.0716047746 -0.2939437439 0 -1.9583531124 -1.3360139863 0.4292493465 0 0.1843829234 -0.1616536701 -0.0258268727 0 -0.7543648201 -2.0036228632 1.1426908932 0 0.2830118645 -0.8939173996 1.3120353431 0 -2.7714299285 -2.3204442091 -0.4414498209 0 -1.9062874597 1.2481292525 0.2820210038 0 0.9828364807 1.1489710712 -0.132605794 0 -3.1016016856 -3.5948647682 0.3537087591 0 -4.081597958 -1.7172441865 -0.9666777203 0 2.4718373378 0.8970083987 -0.1051129313 0 -4.0729403719 1.7619220552 -0.8941908324 0 3.1396988972 0.4584721945 -1.25471707 0 3.2098528342 1.0489500751 1.0729834189 0 4.5045448712 0.1785534433 -1.2382000188 0 4.5766963047 0.774081475 1.11325716 0 -5.3897610645 1.312145624 0.6769880061 0 5.2058856877 0.3399101047 -0.0474935082 0 -2.63747994 -0.9678643926 1.2031699682 0 0.5583570747 -0.8411529407 -0.8014687913 0 -0.3336632245 -2.7872043144 0.5023532982 0 -1.0462868992 -2.472774624 2.0838510343 0 0.0107701861 -0.219459165 2.1325272312 0 1.2888857975 -1.2696004186 1.5109054772 0 -2.1485665859 -2.6059116419 -1.2973579416 0 -1.4726010418 2.0918079221 -0.254775636 0 -1.6496564224 1.3405878984 1.3359563719 0 0.7144136961 1.8176083421 0.689231561 0 0.7230613779 1.6573234216 -1.0675256195 0 -1.1186728177 0.618029358 -2.1180173454 0 -2.208749434 -4.1451704727 0.6573270423 0 -3.6694528982 -3.3477194156 1.2581306305 0 -3.7161619614 -4.269551644 -0.2501387756 0 -4.6227532123 -2.4526005664 -1.5706834489 0 -3.9124904884 -0.8373352404 -1.5843972506 0 -4.7320502395 -1.4293839785 -0.1343274858 0 -3.6198260375 2.0522060327 -1.8280180578 0 2.5869373653 0.3335105685 -2.1799314212 0 2.7134128067 1.3861017611 1.976409863 0 5.0113157051 -0.1558896521 -2.1347854439 0 5.1378244523 0.8963923168 2.0311141577 0 -6.2963850865 1.1717166755 1.2447344747 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9413,-.0125,-.011;-1.6105,-.1058,-1.708;-3.3549,1.3883,.1762;-4.1977,1.0917,1.2047;-5.3724,1.7345,-.6168;-1.3484,-.0716,-.2939;-1.9584,-1.336,.4292;.1844,-.1617,-.0258;-.7544,-2.0036,1.1427;.283,-.8939,1.312;-2.7714,-2.3204,-.4415;-1.9063,1.2481,.282;.9828,1.149,-.1326;-3.1016,-3.5949,.3537;-4.0816,-1.7172,-.9667;2.4718,.897,-.1051;-4.0729,1.7619,-.8942;3.1397,.4585,-1.2547;3.2099,1.049,1.073;4.5045,.1786,-1.2382;4.5767,.7741,1.1133;-5.3898,1.3121,.677;5.2059,.3399,-.0475;-2.6375,-.9679,1.2032;.5584,-.8412,-.8015;-.3337,-2.7872,.5024;-1.0463,-2.4728,2.0839;.0108,-.2195,2.1325;1.2889,-1.2696,1.5109;-2.1486,-2.6059,-1.2974;-1.4726,2.0918,-.2548;-1.6497,1.3406,1.336;.7144,1.8176,.6892;.7231,1.6573,-1.0675;-1.1187,.618,-2.118;-2.2087,-4.1452,.6573;-3.6695,-3.3477,1.2581;-3.7162,-4.2696,-.2501;-4.6228,-2.4526,-1.5707;-3.9125,-.8373,-1.5844;-4.7321,-1.4294,-.1343;-3.6198,2.0522,-1.828;2.5869,.3335,-2.1799;2.7134,1.3861,1.9764;5.0113,-.1559,-2.1348;5.1378,.8964,2.0311;-6.2964,1.1717,1.2447; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF82/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_RRR CONF82 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 2074.0959122071 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 -0.0586598113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.719038 0.000000 10.392779 2.970774 0.000000 11.259497 4.075797 1.362470 0.000000 12.451768 4.327727 2.195198 2.260777 0.000000 8.294790 1.438538 2.525550 3.423163 4.422500 0.000000 9.008305 2.490460 3.071899 3.392685 4.709360 1.579158 0.000000 6.758597 2.460557 3.869095 4.721058 5.901052 1.558693 2.485465 0.000000 8.032369 3.530050 4.382062 4.630557 6.196430 2.479825 1.550577 2.374770 0.000000 6.845459 3.650630 4.442230 4.902201 6.527843 2.432485 2.449179 1.528337 1.528488 0.000000 9.992456 2.802999 3.804869 4.048136 4.820626 2.665324 1.545417 3.683741 2.584266 3.799908 0.000000 8.941773 2.425019 1.459237 2.475209 3.613634 1.544226 2.588858 2.540307 3.555499 3.231459 3.742539 0.000000 6.071854 3.283516 4.355305 5.350721 6.400482 2.636410 3.891199 1.538398 3.818782 2.598102 5.121205 2.920408 0.000000 10.668941 4.318329 4.992803 4.887755 5.873733 3.988284 2.532811 4.767461 2.943478 4.434988 1.537998 4.988838 6.278783 0.000000 11.194821 3.041859 3.388046 3.552326 3.701779 3.260504 2.569459 4.637203 3.949928 4.992016 1.535010 3.883898 5.878721 2.495851 0.000000 4.562062 4.498894 5.854188 6.799779 7.905383 3.945674 4.989842 2.521805 4.514317 3.163334 6.160923 4.409210 1.510419 7.172912 7.108032 0.000000 11.191186 3.195978 1.341933 2.206863 1.328993 3.338421 3.977459 4.751737 5.416748 5.558348 4.308668 2.518301 5.149427 5.585331 3.479932 6.648672 0.000000 4.027529 4.804992 6.715060 7.764541 8.630800 4.620325 5.660924 3.260156 5.193574 4.071589 6.582190 5.333582 2.527445 7.613830 7.547439 1.399980 7.338333 0.000000 4.028106 5.683553 6.634424 7.408894 8.773841 4.888979 5.728246 3.438955 5.003807 3.521119 7.030083 5.180751 2.534374 7.868725 8.060850 1.398451 7.577413 2.402452 0.000000 2.735031 6.139624 8.076822 9.084700 10.018024 5.933933 6.844220 4.499932 6.171440 5.047300 7.734314 6.674866 3.816606 8.638653 8.797137 2.435562 8.729184 1.393353 2.788438 0.000000 2.733895 6.856725 8.010358 8.780668 10.143957 6.148379 6.901249 4.633091 6.011383 4.610581 8.123310 6.553225 3.822113 8.866841 9.246561 2.435153 8.934310 2.787808 1.394789 2.426770 0.000000 12.421098 4.688460 2.096962 1.322121 1.361140 4.380616 4.341507 5.808366 5.718225 6.119669 4.615438 3.506378 6.425890 5.423922 3.686479 7.911305 2.098790 8.787032 8.612749 10.141512 9.990501 0.000000 1.771238 7.029840 8.627657 9.516389 10.684983 6.571848 7.373081 5.046536 6.514083 5.254078 8.418447 7.177496 4.300694 9.200965 9.556889 2.790824 9.425265 2.395949 2.396321 1.391293 1.389866 10.664795 0.000000 9.702590 3.205135 2.668554 2.583881 4.253823 2.169394 1.093481 3.181716 2.150018 2.923456 2.133586 2.508742 4.401361 2.799665 2.712063 5.594147 3.729773 6.438279 6.186743 7.634336 7.422048 3.612529 8.049399 0.000000 6.484877 2.463012 4.608698 5.511944 6.468527 2.117933 2.844887 1.096903 2.618078 2.132018 3.661338 3.407862 2.141998 4.723628 4.724829 2.677223 5.313522 2.925369 3.757192 4.099138 4.735209 6.496356 4.854164 3.774653 0.000000 7.803053 3.702169 5.164258 5.520034 6.862016 3.006382 2.179659 2.727794 1.095911 2.149514 2.655435 4.336544 4.198788 2.887195 4.165319 4.670468 6.052031 5.068131 5.253399 5.935782 6.096523 6.511474 6.384965 3.018064 2.506545 0.000000 8.616438 4.505465 4.886437 4.838425 6.611367 3.392760 2.204948 3.362524 1.091377 2.203526 3.062102 4.222715 4.706067 2.911494 4.369172 5.340805 5.996834 6.104156 5.615970 6.991230 6.565216 5.930485 7.179379 2.360561 3.682681 1.762905 0.000000 7.257413 4.170254 4.211912 4.504626 6.352590 2.785150 2.832895 2.166097 2.179093 1.096456 4.333605 3.041924 2.819280 4.923862 5.347514 3.508616 5.455601 4.660816 3.600781 5.631539 4.782647 5.799150 5.661679 2.904659 3.048719 3.060950 2.489411 0.000000 5.987186 4.485774 5.514622 5.981040 7.610818 3.412936 3.423295 2.192948 2.202100 1.092002 4.626243 4.249500 2.940116 5.101210 5.931349 2.950438 6.612397 3.749722 3.042625 4.471599 3.891588 7.208686 4.512429 3.949949 2.462583 2.439870 2.688666 1.767142 0.000000 9.539721 2.590160 4.425001 4.912470 5.449350 2.840733 2.151742 3.610241 2.874089 3.956315 1.096371 4.172142 5.026080 2.147633 2.153065 5.919462 4.789961 6.112121 6.905736 7.212533 7.903454 5.454774 8.020473 3.029006 3.269207 2.562363 3.558837 4.703403 4.635531 0.000000 8.676507 2.638216 2.055153 3.249113 3.932817 2.167327 3.528995 2.806439 4.386494 3.801530 4.603235 1.089967 2.633067 5.946608 4.671461 4.124141 2.698044 4.994094 4.977537 6.352475 6.340498 4.101244 6.907554 3.583873 3.609144 5.067069 5.146487 3.638896 4.694945 4.859267 0.000000 8.800575 3.370332 2.062835 2.563571 4.222239 2.177521 2.842817 2.734023 3.467368 2.954453 4.221458 1.088663 3.020498 5.237523 4.535063 4.388639 3.320148 5.516126 4.875350 6.771322 6.256037 3.797819 7.064966 2.514434 3.768807 4.411961 3.932574 2.413563 3.934301 4.770547 1.768080 0.000000 6.527950 3.853722 4.123942 4.992188 6.225900 2.964979 4.142053 2.170189 4.118828 2.815380 5.527479 2.712600 1.092952 6.630944 6.183765 2.137060 5.042726 3.392373 2.639189 4.557037 4.023179 6.125079 4.785361 4.388415 3.052139 4.726276 4.842769 2.593812 3.245924 5.631227 2.397784 2.496924 0.000000 6.524678 2.994003 4.271880 5.449536 6.112570 2.806905 4.288402 2.164252 4.524420 3.516359 5.331611 2.983654 1.095436 6.650822 5.872191 2.136009 4.800273 2.704149 3.337069 4.063928 4.515134 6.366245 4.782443 4.831243 2.517995 4.830633 5.488122 3.777567 3.941490 5.145313 2.381233 3.392173 1.764075 0.000000 8.354675 0.966360 3.295059 4.554762 4.646947 1.963576 3.318421 2.585173 4.199762 4.001995 3.765251 2.603372 2.939405 5.271614 3.944364 4.125697 3.396165 4.347928 5.394841 5.708572 6.550017 5.151315 6.660665 3.981472 2.583591 4.367860 5.216705 4.477070 4.746427 3.482522 2.401866 3.568469 3.560877 2.361281 0.000000 10.062257 4.719063 5.671421 5.628597 6.797266 4.270714 2.829501 4.697040 2.633826 4.148272 2.203076 5.414796 6.232026 1.091882 3.469838 6.921905 6.385621 7.311316 7.517507 8.207066 8.393401 6.316765 8.694224 3.252234 4.549890 2.320353 2.486604 4.744860 4.607706 2.488721 6.346160 5.555778 6.640831 6.726036 5.619509 0.000000 11.194757 4.852591 4.868256 4.471111 5.678436 4.304531 2.768007 5.162520 3.212112 4.652529 2.179521 5.018303 6.618019 1.096136 2.788922 7.588913 5.559112 8.195489 8.166384 9.245567 9.220044 5.001153 9.699222 2.594552 5.329090 3.465959 2.885887 4.908627 5.382155 3.064946 6.058341 5.105474 6.798716 7.053603 5.799312 1.769335 0.000000 11.478728 4.888400 5.685425 5.576035 6.239101 4.819835 3.486704 5.669161 3.980785 5.461564 2.174428 5.831264 7.173199 1.094312 2.676050 8.062612 6.076246 8.388457 8.832145 9.399038 9.801458 5.900495 10.044458 3.765209 5.507213 3.768938 3.975443 5.997530 6.095202 2.514303 6.745405 6.185451 7.587222 7.450012 5.841607 1.763876 1.768285 0.000000 11.921168 3.821041 4.405880 4.521732 4.359325 4.245041 3.513620 5.544689 4.746410 5.899669 2.172563 4.950465 6.816306 2.705911 1.094724 7.981290 4.303735 8.296375 8.977725 9.504793 10.111621 4.451252 10.330555 3.720217 5.480179 4.775535 5.113427 6.337999 6.770757 2.493955 5.683900 5.628156 7.199115 6.761832 4.691154 3.695435 3.116442 2.422201 0.000000 10.998228 2.418629 2.892081 3.403243 3.111571 2.970858 2.849931 4.435094 4.332551 5.098506 2.192706 3.443476 5.478808 3.466665 1.088308 6.779076 2.694117 7.177826 7.832466 8.485185 9.052088 3.452023 9.321629 3.068097 4.538884 4.578703 4.934149 5.439602 6.068119 2.514295 4.037429 4.288617 5.798824 5.289501 3.195036 4.343942 3.800140 3.687669 1.764580 0.000000 11.759685 3.738005 3.151591 2.904258 3.263912 3.649370 2.831913 5.078408 4.216931 5.246860 2.175395 3.915017 6.269597 2.754242 1.094878 7.570268 3.346080 8.172130 8.406757 9.440269 9.646994 2.933735 10.094578 2.527672 5.364653 4.647026 4.426492 5.394154 6.243716 3.067775 4.799720 4.397230 6.394152 6.336944 4.602545 3.790681 2.597704 3.018608 1.766929 1.767739 0.000000 10.913410 2.951055 2.127824 3.233284 2.153909 3.467445 4.397247 4.756162 5.786685 5.811344 4.665021 2.834611 4.987460 6.076010 3.894085 6.435157 1.077780 6.968489 7.487780 8.358461 8.801573 3.155220 9.164901 4.390208 5.184838 6.296776 6.511626 5.833319 6.802813 4.913681 2.662186 3.794562 5.017690 4.426619 2.897711 6.824628 6.219805 6.516410 4.622269 2.914524 4.028287 0.000000 4.876950 4.246637 6.478380 7.619901 8.231454 4.382718 5.500437 3.264601 5.259878 4.359872 6.227190 5.204499 2.725740 7.362808 7.081451 2.153056 6.931627 1.084980 3.388411 2.141982 3.872768 8.529211 3.377310 6.358733 2.719399 5.046129 6.265413 5.053683 4.228141 5.643061 4.824695 5.596820 3.733763 2.542432 3.717033 7.148932 8.032070 8.039984 7.753273 6.630845 7.801274 6.449936 0.000000 4.876599 5.873374 6.329726 6.960332 8.498615 4.876270 5.623968 3.577777 4.920447 3.398048 7.047555 4.922562 2.738443 7.826722 8.028991 2.151815 7.378088 3.388569 1.084575 3.872989 2.142761 8.207033 3.376851 5.896703 4.161915 5.373453 5.388674 3.147455 3.049381 7.091725 4.795719 4.410060 2.416407 3.646999 5.660314 7.520813 7.979095 8.847789 9.007599 7.843826 8.235113 7.418038 4.289419 0.000000 2.873309 6.635717 8.815831 9.875014 10.662973 6.621346 7.519525 5.267544 6.884696 5.897636 8.253715 7.460929 4.684019 9.156341 9.299644 3.417179 9.367005 2.157524 3.871264 1.082836 3.406394 10.873987 2.154173 8.384827 4.698527 6.515145 7.736886 6.574150 5.328030 7.613659 7.115319 7.658593 5.507552 4.776600 6.178672 8.708593 9.851670 9.830716 9.920100 8.966695 10.027801 8.914393 2.473694 4.955807 0.000000 2.872108 7.779769 8.706859 9.374109 10.870998 6.958050 7.609556 5.466905 6.627011 5.224126 8.889202 7.266537 4.691418 9.532745 10.040697 3.416278 9.702821 3.870525 2.158324 3.406575 1.082722 10.622456 2.152885 8.038427 5.658101 6.770759 7.042535 5.248056 4.447074 8.742789 7.095917 6.837430 4.713369 5.447083 7.512425 9.015364 9.807045 10.501627 10.929665 9.898784 10.368838 9.639774 4.955478 2.473981 4.298607 0.000000 13.349763 5.684046 3.137045 2.100543 2.153137 5.328752 5.076638 6.737400 6.388050 6.896364 5.240583 4.495065 7.408418 5.806967 4.259310 8.875769 3.141186 9.787526 9.508582 11.127058 10.881144 1.078899 11.604481 4.238764 7.431425 7.195710 6.445926 6.519490 7.972905 6.159311 5.134588 4.650691 7.062369 7.406415 6.198659 6.732243 5.227452 6.204804 4.885007 4.209897 3.333869 4.169057 9.557423 9.042000 11.876354 11.464525 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.0191,.2584,.0659;-1.5408,-.0758,1.6898;-3.2143,-1.5178,-.2966;-4.0612,-1.1914,-1.3128;-5.2222,-1.9877,.4562;-1.2684,-.014,.2786;-1.9217,1.2679,-.3723;.2615,.1501,.03;-.7396,2.0228,-1.0334;.3407,.9655,-1.2603;-2.7776,2.1661,.5491;-1.7715,-1.3166,-.381;1.1089,-1.1333,.0644;-3.1512,3.473,-.1705;-4.0671,1.4829,1.0253;2.5873,-.8239,.0653;-3.9245,-1.9826,.7429;3.2304,-.431,1.2452;3.3383,-.876,-1.1132;4.5835,-.099,1.2577;4.6938,-.5476,-1.1247;-5.2473,-1.4885,-.8099;5.2983,-.1611,.0656;-2.5811,.9219,-1.173;.6041,.795,.8485;-.3534,2.7814,-.3432;-1.0431,2.5368,-1.947;.0999,.3323,-2.1224;1.3327,1.3904,-1.4272;-2.1718,2.4225,1.4262;-1.3093,-2.1742,.1077;-1.5046,-1.3351,-1.4363;.8717,-1.7605,-.7987;.8628,-1.707,.9646;-1.0243,-.8039,2.0596;-2.2782,4.0742,-.4324;-3.7033,3.2599,-1.0932;-3.7952,4.086,.4676;-4.64,2.1592,1.6679;-3.8684,.5742,1.5902;-4.7006,1.2217,.1714;-3.4666,-2.3116,1.6614;2.6672,-.3835,2.1714;2.8611,-1.1762,-2.0397;5.0712,.1993,2.1773;5.2652,-.5926,-2.0433;-6.1549,-1.3483,-1.3761; 0.5565876 0.0961831 0.0896136 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= 1.07D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.39D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 666 665 666 666 666 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39417575318 -1400.39417575 1 1.395096669833e+03 -7.426197705301e+03 2.556662310551e+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 5.0874 243.71 0.0085 0.000 87 90 -0.10024 87 91 0.28490 88 91 -0.17543 89 90 0.57653 89 91 0.18822 -1400.20721745 2 Singlet-A 5.5866 221.93 0.2544 0.000 87 90 -0.20895 88 90 0.14881 89 90 -0.22241 89 91 0.60901 3 Singlet-A 5.8086 213.45 0.0019 0.000 89 93 0.55069 89 94 0.35791 89 95 -0.19045 4 Singlet-A 5.9984 206.70 0.0052 0.000 89 92 0.68968 5 Singlet-A 6.0633 204.48 0.0088 0.000 88 90 0.11895 89 93 -0.32312 89 94 0.57258 89 95 0.17115 6 Singlet-A 6.0763 204.04 0.0239 0.000 86 90 -0.15638 87 90 0.29996 88 90 0.58266 88 91 -0.10753 89 94 -0.10397 7 Singlet-A 6.1612 201.23 0.0150 0.000 86 91 -0.15863 87 91 0.29780 88 90 0.11831 88 91 0.60410 8 Singlet-A 6.2781 197.49 0.2193 0.000 84 92 -0.24274 86 92 -0.19972 87 90 -0.13089 87 92 0.26260 88 92 0.53766 9 Singlet-A 6.3397 195.57 0.2995 0.000 87 90 -0.26844 87 91 0.44111 87 93 0.12500 88 91 -0.22949 89 90 -0.27815 89 91 -0.15975 10 Singlet-A 6.4145 193.29 0.2895 0.000 84 92 -0.26010 86 90 -0.10307 87 90 0.27381 87 91 0.12952 88 90 -0.16763 89 91 0.12004 89 93 0.17260 89 95 0.40783 89 96 -0.14733 89 98 0.15855 PT71182.300S 2021-08-30T18:38:38.000 -101.55669 -19.12617 -14.40311 -14.34410 -14.31304 -10.23854 -10.23750 -10.23349 -10.22167 -10.21189 -10.18676 -10.18572 -10.18541 -10.17970 -10.17956 -10.17004 -10.16826 -10.16508 -10.16438 -10.15484 -10.15374 -10.14591 -10.14133 -9.47127 -7.23564 -7.22623 -7.22592 -1.08586 -1.02971 -0.91003 -0.89420 -0.85373 -0.84674 -0.83531 -0.79339 -0.76426 -0.75905 -0.74427 -0.71174 -0.67995 -0.67185 -0.65164 -0.63253 -0.62263 -0.60472 -0.59023 -0.58208 -0.56471 -0.54967 -0.54460 -0.50886 -0.49408 -0.49152 -0.48081 -0.47211 -0.46028 -0.45396 -0.44222 -0.43701 -0.43531 -0.43215 -0.42805 -0.41972 -0.41646 -0.40968 -0.40165 -0.39824 -0.38315 -0.37385 -0.37293 -0.36512 -0.35778 -0.35377 -0.34400 -0.34145 -0.33805 -0.33264 -0.32515 -0.32030 -0.32000 -0.31600 -0.30632 -0.30510 -0.29413 -0.29321 -0.28015 -0.26750 -0.26520 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0.36053 0.36475 0.36676 0.37674 0.38029 0.38422 0.38812 0.39844 0.40117 0.41796 0.42328 0.42697 0.43485 0.43834 0.44532 0.44572 0.45237 0.45524 0.45759 0.46071 0.46466 0.47144 0.47745 0.48160 0.49191 0.49697 0.50506 0.51308 0.52186 0.53112 0.53547 0.55110 0.55744 0.56147 0.56248 0.56813 0.57618 0.57819 0.58255 0.59042 0.59688 0.60064 0.60753 0.61028 0.61272 0.62030 0.62450 0.63003 0.63396 0.63866 0.64272 0.64901 0.65821 0.66689 0.67222 0.67370 0.68186 0.68563 0.68671 0.69489 0.69753 0.70044 0.70522 0.70979 0.71496 0.71908 0.72390 0.72600 0.72985 0.73320 0.73668 0.73826 0.74697 0.74924 0.75105 0.75464 0.76154 0.76311 0.76575 0.77221 0.77735 0.78493 0.78784 0.79267 0.79728 0.80219 0.80407 0.81729 0.82005 0.82638 0.83249 0.84345 0.84523 0.85292 0.85671 0.86168 0.86371 0.86586 0.86815 0.87454 0.87676 0.88554 0.88651 0.89706 0.90628 0.91841 0.92322 0.92674 0.93668 0.94185 0.94580 0.95539 0.96193 0.96715 0.97967 0.98609 0.99902 1.01237 1.01572 1.01733 1.02695 1.03216 1.03590 1.05911 1.06523 1.08233 1.08548 1.09327 1.09662 1.11088 1.11502 1.14150 1.14463 1.15432 1.15831 1.17084 1.18319 1.18849 1.19461 1.20685 1.21809 1.22905 1.24603 1.25075 1.26912 1.28823 1.29965 1.30188 1.31366 1.31476 1.32106 1.34147 1.34936 1.35589 1.37820 1.38069 1.38488 1.41693 1.42875 1.43455 1.44891 1.45477 1.47339 1.48498 1.48784 1.49965 1.50400 1.51820 1.52404 1.52930 1.53297 1.54283 1.55150 1.55885 1.56770 1.56998 1.57512 1.57668 1.58795 1.59247 1.60054 1.60566 1.61112 1.61705 1.62335 1.63423 1.63978 1.64224 1.64812 1.65486 1.66759 1.67085 1.67424 1.68542 1.69098 1.69471 1.69810 1.70026 1.71184 1.71806 1.72139 1.72935 1.73846 1.74286 1.75483 1.76288 1.76983 1.77710 1.78515 1.78840 1.80062 1.80716 1.81857 1.81977 1.82659 1.84196 1.84876 1.86809 1.87188 1.87790 1.88122 1.88828 1.89476 1.90306 1.91117 1.91358 1.91627 1.92799 1.93898 1.94258 1.95089 1.95948 1.97630 1.98077 1.98188 1.98364 1.99089 2.02080 2.02485 2.03275 2.04956 2.05385 2.06458 2.07119 2.08499 2.09223 2.10394 2.12113 2.12713 2.14093 2.14594 2.16680 2.18191 2.19067 2.20231 2.20891 2.21673 2.23148 2.23655 2.25305 2.26068 2.27410 2.28311 2.28730 2.28860 2.29656 2.30726 2.31955 2.33080 2.33429 2.35101 2.36187 2.36871 2.37675 2.38841 2.41174 2.41804 2.42428 2.42793 2.43183 2.43721 2.43965 2.46336 2.47234 2.49233 2.50000 2.50204 2.52973 2.53461 2.53836 2.54731 2.56012 2.56798 2.57600 2.58316 2.58393 2.59947 2.60903 2.61943 2.63094 2.63476 2.64006 2.65388 2.66088 2.66623 2.67040 2.68011 2.69031 2.69546 2.70145 2.71108 2.72059 2.73139 2.73860 2.74551 2.74679 2.75793 2.76900 2.77487 2.77709 2.77891 2.78319 2.80219 2.81496 2.82892 2.83328 2.84983 2.85283 2.85704 2.86271 2.87182 2.89115 2.90105 2.90612 2.92744 2.93440 2.94227 2.94529 2.94927 2.95730 2.96281 2.98610 2.99070 2.99608 3.01479 3.03393 3.06091 3.07738 3.08823 3.09870 3.10232 3.11380 3.12358 3.13630 3.14775 3.16238 3.18107 3.20058 3.21260 3.22015 3.24728 3.25307 3.26500 3.29563 3.31072 3.36328 3.38269 3.40896 3.45368 3.48874 3.50575 3.53095 3.53897 3.57512 3.60326 3.61127 3.68341 3.68681 3.69210 3.74763 3.80937 3.81390 3.81900 3.82316 3.83932 3.84981 3.85928 3.86163 3.89571 3.91578 3.94421 3.95007 3.98188 3.99648 4.02063 4.06121 4.12431 4.14723 4.15441 4.15795 4.17412 4.21283 4.29432 4.30733 4.34394 4.37730 4.40003 4.44830 4.46985 4.66477 4.81519 4.83973 5.11116 5.21843 5.44104 5.48970 5.69460 9.77407 23.56476 23.78195 23.86584 23.87552 23.88439 23.92898 23.93798 23.94222 23.94832 23.96126 23.96959 23.98066 23.99235 24.01102 24.02391 24.07551 24.09616 24.17783 25.83191 26.12123 26.59407 35.50413 35.54212 35.69042 49.98956 215.76534 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.298868 -0.330767 0.217327 -0.223732 -0.275981 0.176575 0.580364 0.231338 -0.837247 -0.570565 0.033124 -0.847317 -0.148636 -0.629756 -0.611136 0.226807 0.022495 -0.129887 -0.632728 -0.904208 -0.768671 -0.072503 0.970267 0.169588 0.186281 0.166362 0.173231 0.175613 0.176807 0.138743 0.230483 0.214109 0.169887 0.173196 0.290218 0.152730 0.152696 0.147495 0.147869 0.152190 0.151503 0.188486 0.161672 0.162292 0.184140 0.183451 0.176924 -0.00000 3.1132 -1.6114 -0.1076 3.5072 -208.4672 -148.5886 -142.2378 -8.8729 4.2898 -2.1580 -42.0360 17.8426 24.1934 -8.8729 4.2898 -2.1580 -11.8969 0.2739 15.0179 15.4052 64.9785 -47.4378 41.5099 -12.2544 7.1284 4.9459 -15159.6431 -2074.2282 -874.3234 -381.8928 303.9178 -14.9392 0.9132 -18.7669 -22.0940 -2746.6131 -2244.9330 -475.9742 109.0854 -9.5613 -1.0780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ21 PAULAPLA 2021-08-30T00:00:00.000 0 Electronic spectrum ipconazole_RRR CONF82 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3941758 RMSD=2.339e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9413188959 -0.012543833 -0.0110043283 0 -1.6104723987 -0.1057602042 -1.7080020587 0 -3.3549098469 1.3883468836 0.1761638104 0 -4.1977461004 1.0917497199 1.2047461792 0 -5.3723829734 1.7345174143 -0.6168440133 0 -1.3484340814 -0.0716047746 -0.2939437439 0 -1.9583531124 -1.3360139863 0.4292493465 0 0.1843829234 -0.1616536701 -0.0258268727 0 -0.7543648201 -2.0036228632 1.1426908932 0 0.2830118645 -0.8939173996 1.3120353431 0 -2.7714299285 -2.3204442091 -0.4414498209 0 -1.9062874597 1.2481292525 0.2820210038 0 0.9828364807 1.1489710712 -0.132605794 0 -3.1016016856 -3.5948647682 0.3537087591 0 -4.081597958 -1.7172441865 -0.9666777203 0 2.4718373378 0.8970083987 -0.1051129313 0 -4.0729403719 1.7619220552 -0.8941908324 0 3.1396988972 0.4584721945 -1.25471707 0 3.2098528342 1.0489500751 1.0729834189 0 4.5045448712 0.1785534433 -1.2382000188 0 4.5766963047 0.774081475 1.11325716 0 -5.3897610645 1.312145624 0.6769880061 0 5.2058856877 0.3399101047 -0.0474935082 0 -2.63747994 -0.9678643926 1.2031699682 0 0.5583570747 -0.8411529407 -0.8014687913 0 -0.3336632245 -2.7872043144 0.5023532982 0 -1.0462868992 -2.472774624 2.0838510343 0 0.0107701861 -0.219459165 2.1325272312 0 1.2888857975 -1.2696004186 1.5109054772 0 -2.1485665859 -2.6059116419 -1.2973579416 0 -1.4726010418 2.0918079221 -0.254775636 0 -1.6496564224 1.3405878984 1.3359563719 0 0.7144136961 1.8176083421 0.689231561 0 0.7230613779 1.6573234216 -1.0675256195 0 -1.1186728177 0.618029358 -2.1180173454 0 -2.208749434 -4.1451704727 0.6573270423 0 -3.6694528982 -3.3477194156 1.2581306305 0 -3.7161619614 -4.269551644 -0.2501387756 0 -4.6227532123 -2.4526005664 -1.5706834489 0 -3.9124904884 -0.8373352404 -1.5843972506 0 -4.7320502395 -1.4293839785 -0.1343274858 0 -3.6198260375 2.0522060327 -1.8280180578 0 2.5869373653 0.3335105685 -2.1799314212 0 2.7134128067 1.3861017611 1.976409863 0 5.0113157051 -0.1558896521 -2.1347854439 0 5.1378244523 0.8963923168 2.0311141577 0 -6.2963850865 1.1717166755 1.2447344747 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9413,-.0125,-.011;-1.6105,-.1058,-1.708;-3.3549,1.3883,.1762;-4.1977,1.0917,1.2047;-5.3724,1.7345,-.6168;-1.3484,-.0716,-.2939;-1.9584,-1.336,.4292;.1844,-.1617,-.0258;-.7544,-2.0036,1.1427;.283,-.8939,1.312;-2.7714,-2.3204,-.4415;-1.9063,1.2481,.282;.9828,1.149,-.1326;-3.1016,-3.5949,.3537;-4.0816,-1.7172,-.9667;2.4718,.897,-.1051;-4.0729,1.7619,-.8942;3.1397,.4585,-1.2547;3.2099,1.049,1.073;4.5045,.1786,-1.2382;4.5767,.7741,1.1133;-5.3898,1.3121,.677;5.2059,.3399,-.0475;-2.6375,-.9679,1.2032;.5584,-.8412,-.8015;-.3337,-2.7872,.5024;-1.0463,-2.4728,2.0839;.0108,-.2195,2.1325;1.2889,-1.2696,1.5109;-2.1486,-2.6059,-1.2974;-1.4726,2.0918,-.2548;-1.6497,1.3406,1.336;.7144,1.8176,.6892;.7231,1.6573,-1.0675;-1.1187,.618,-2.118;-2.2087,-4.1452,.6573;-3.6695,-3.3477,1.2581;-3.7162,-4.2696,-.2501;-4.6228,-2.4526,-1.5707;-3.9125,-.8373,-1.5844;-4.7321,-1.4294,-.1343;-3.6198,2.0522,-1.828;2.5869,.3335,-2.1799;2.7134,1.3861,1.9764;5.0113,-.1559,-2.1348;5.1378,.8964,2.0311;-6.2964,1.1717,1.2447; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF82/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_RRR CONF82 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 2074.0959122071 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 -0.0586598113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.719038 0.000000 10.392779 2.970774 0.000000 11.259497 4.075797 1.362470 0.000000 12.451768 4.327727 2.195198 2.260777 0.000000 8.294790 1.438538 2.525550 3.423163 4.422500 0.000000 9.008305 2.490460 3.071899 3.392685 4.709360 1.579158 0.000000 6.758597 2.460557 3.869095 4.721058 5.901052 1.558693 2.485465 0.000000 8.032369 3.530050 4.382062 4.630557 6.196430 2.479825 1.550577 2.374770 0.000000 6.845459 3.650630 4.442230 4.902201 6.527843 2.432485 2.449179 1.528337 1.528488 0.000000 9.992456 2.802999 3.804869 4.048136 4.820626 2.665324 1.545417 3.683741 2.584266 3.799908 0.000000 8.941773 2.425019 1.459237 2.475209 3.613634 1.544226 2.588858 2.540307 3.555499 3.231459 3.742539 0.000000 6.071854 3.283516 4.355305 5.350721 6.400482 2.636410 3.891199 1.538398 3.818782 2.598102 5.121205 2.920408 0.000000 10.668941 4.318329 4.992803 4.887755 5.873733 3.988284 2.532811 4.767461 2.943478 4.434988 1.537998 4.988838 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3.392373 2.639189 4.557037 4.023179 6.125079 4.785361 4.388415 3.052139 4.726276 4.842769 2.593812 3.245924 5.631227 2.397784 2.496924 0.000000 6.524678 2.994003 4.271880 5.449536 6.112570 2.806905 4.288402 2.164252 4.524420 3.516359 5.331611 2.983654 1.095436 6.650822 5.872191 2.136009 4.800273 2.704149 3.337069 4.063928 4.515134 6.366245 4.782443 4.831243 2.517995 4.830633 5.488122 3.777567 3.941490 5.145313 2.381233 3.392173 1.764075 0.000000 8.354675 0.966360 3.295059 4.554762 4.646947 1.963576 3.318421 2.585173 4.199762 4.001995 3.765251 2.603372 2.939405 5.271614 3.944364 4.125697 3.396165 4.347928 5.394841 5.708572 6.550017 5.151315 6.660665 3.981472 2.583591 4.367860 5.216705 4.477070 4.746427 3.482522 2.401866 3.568469 3.560877 2.361281 0.000000 10.062257 4.719063 5.671421 5.628597 6.797266 4.270714 2.829501 4.697040 2.633826 4.148272 2.203076 5.414796 6.232026 1.091882 3.469838 6.921905 6.385621 7.311316 7.517507 8.207066 8.393401 6.316765 8.694224 3.252234 4.549890 2.320353 2.486604 4.744860 4.607706 2.488721 6.346160 5.555778 6.640831 6.726036 5.619509 0.000000 11.194757 4.852591 4.868256 4.471111 5.678436 4.304531 2.768007 5.162520 3.212112 4.652529 2.179521 5.018303 6.618019 1.096136 2.788922 7.588913 5.559112 8.195489 8.166384 9.245567 9.220044 5.001153 9.699222 2.594552 5.329090 3.465959 2.885887 4.908627 5.382155 3.064946 6.058341 5.105474 6.798716 7.053603 5.799312 1.769335 0.000000 11.478728 4.888400 5.685425 5.576035 6.239101 4.819835 3.486704 5.669161 3.980785 5.461564 2.174428 5.831264 7.173199 1.094312 2.676050 8.062612 6.076246 8.388457 8.832145 9.399038 9.801458 5.900495 10.044458 3.765209 5.507213 3.768938 3.975443 5.997530 6.095202 2.514303 6.745405 6.185451 7.587222 7.450012 5.841607 1.763876 1.768285 0.000000 11.921168 3.821041 4.405880 4.521732 4.359325 4.245041 3.513620 5.544689 4.746410 5.899669 2.172563 4.950465 6.816306 2.705911 1.094724 7.981290 4.303735 8.296375 8.977725 9.504793 10.111621 4.451252 10.330555 3.720217 5.480179 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3.141186 9.787526 9.508582 11.127058 10.881144 1.078899 11.604481 4.238764 7.431425 7.195710 6.445926 6.519490 7.972905 6.159311 5.134588 4.650691 7.062369 7.406415 6.198659 6.732243 5.227452 6.204804 4.885007 4.209897 3.333869 4.169057 9.557423 9.042000 11.876354 11.464525 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.0191,.2584,.0659;-1.5408,-.0758,1.6898;-3.2143,-1.5178,-.2966;-4.0612,-1.1914,-1.3128;-5.2222,-1.9877,.4562;-1.2684,-.014,.2786;-1.9217,1.2679,-.3723;.2615,.1501,.03;-.7396,2.0228,-1.0334;.3407,.9655,-1.2603;-2.7776,2.1661,.5491;-1.7715,-1.3166,-.381;1.1089,-1.1333,.0644;-3.1512,3.473,-.1705;-4.0671,1.4829,1.0253;2.5873,-.8239,.0653;-3.9245,-1.9826,.7429;3.2304,-.431,1.2452;3.3383,-.876,-1.1132;4.5835,-.099,1.2577;4.6938,-.5476,-1.1247;-5.2473,-1.4885,-.8099;5.2983,-.1611,.0656;-2.5811,.9219,-1.173;.6041,.795,.8485;-.3534,2.7814,-.3432;-1.0431,2.5368,-1.947;.0999,.3323,-2.1224;1.3327,1.3904,-1.4272;-2.1718,2.4225,1.4262;-1.3093,-2.1742,.1077;-1.5046,-1.3351,-1.4363;.8717,-1.7605,-.7987;.8628,-1.707,.9646;-1.0243,-.8039,2.0596;-2.2782,4.0742,-.4324;-3.7033,3.2599,-1.0932;-3.7952,4.086,.4676;-4.64,2.1592,1.6679;-3.8684,.5742,1.5902;-4.7006,1.2217,.1714;-3.4666,-2.3116,1.6614;2.6672,-.3835,2.1714;2.8611,-1.1762,-2.0397;5.0712,.1993,2.1773;5.2652,-.5926,-2.0433;-6.1549,-1.3483,-1.3761; 0.5565876 0.0961831 0.0896136 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1121 RedAO= T EigKep= 1.07D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 7.66D-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= 1221 1219 1221 1221 1221 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40050122638 -1400.45837821011 -0.057876983725 -1400.45834928465 0.000028925460 -1400.45865072111 -0.000301436468 -1400.45867734895 -0.000026627835 -1400.45868104409 -0.000003695145 -1400.45868131297 -0.000000268875 -1400.45868133783 -0.000000024861 -1400.45868134159 -0.000000003758 -1400.45868134171 -0.000000000123 -1400.45868134167 0.000000000041 -1400.45868134172 -0.000000000050 -1400.45868134 12 1.394818410422e+03 -7.426277164875e+03 2.556955523947e+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. PT49850S 2021-08-30T19:13:24.000 -101.55477 -19.12594 -14.40147 -14.34250 -14.31159 -10.23603 -10.23558 -10.23186 -10.21948 -10.20980 -10.18553 -10.18408 -10.18379 -10.17829 -10.17815 -10.16873 -10.16692 -10.16399 -10.16357 -10.15373 -10.15275 -10.14487 -10.14033 -9.46946 -7.23312 -7.22479 -7.22448 -1.08154 -1.02726 -0.90683 -0.89149 -0.85150 -0.84417 -0.83352 -0.79243 -0.76292 -0.75736 -0.74228 -0.71038 -0.67866 -0.67126 -0.65031 -0.62998 -0.62101 -0.60297 -0.58880 -0.58120 -0.56355 -0.54855 -0.54273 -0.50725 -0.49291 -0.49025 -0.47913 -0.47080 -0.45911 -0.45272 -0.44132 -0.43590 -0.43420 -0.43081 -0.42674 -0.41894 -0.41491 -0.40860 -0.40105 -0.39782 -0.38242 -0.37323 -0.37274 -0.36418 -0.35685 -0.35267 -0.34302 -0.34095 -0.33764 -0.33207 -0.32473 -0.31954 -0.31936 -0.31546 -0.30580 -0.30462 -0.29316 -0.29241 -0.27939 -0.26704 -0.26432 -0.24379 -0.02538 -0.02223 -0.00834 0.00150 0.00682 0.01042 0.01531 0.01744 0.02302 0.02666 0.03170 0.03467 0.03688 0.04086 0.04292 0.04545 0.05003 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2.31254 2.32903 2.33677 2.34291 2.35695 2.36627 2.37819 2.38944 2.39290 2.39782 2.40406 2.41098 2.41986 2.42816 2.43012 2.43251 2.45863 2.46582 2.46905 2.47315 2.48735 2.49994 2.50704 2.52819 2.54278 2.54824 2.55073 2.55538 2.56422 2.56900 2.59071 2.60353 2.61579 2.63340 2.64880 2.66317 2.67306 2.68178 2.68653 2.70494 2.73235 2.75177 2.76680 2.77808 2.78160 2.79832 2.79913 2.80741 2.81221 2.81831 2.82320 2.82955 2.84021 2.84131 2.84955 2.87044 2.87449 2.87877 2.88849 2.89229 2.89642 2.90392 2.90644 2.91415 2.91595 2.92232 2.92955 2.93638 2.94800 2.94884 2.96088 2.96861 2.97545 2.98569 3.00044 3.00329 3.01404 3.01724 3.02584 3.03351 3.03684 3.05251 3.05793 3.06192 3.07385 3.08098 3.09229 3.09574 3.10688 3.11051 3.11814 3.12287 3.13373 3.14046 3.15686 3.16141 3.16339 3.17393 3.18004 3.18671 3.19738 3.19954 3.20662 3.21085 3.21490 3.22387 3.22579 3.24020 3.24088 3.25330 3.25759 3.26075 3.26727 3.27963 3.28404 3.29225 3.30105 3.30370 3.30777 3.32007 3.32237 3.32770 3.34047 3.34274 3.35031 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7.12517 7.14416 7.19155 7.19271 7.19923 7.20779 7.21313 7.23981 7.24946 7.27387 7.27487 7.28392 7.31036 7.31757 7.33867 7.34242 7.35658 7.36822 7.37689 7.38166 7.39481 7.39697 7.42138 7.43223 7.43950 7.44808 7.46241 7.46504 7.47801 7.50882 7.52701 7.54361 7.55540 7.57164 7.59522 7.60274 7.61426 7.62020 7.63717 7.65363 7.67515 7.71133 7.76230 7.76488 7.78438 7.79581 7.81955 7.84087 7.85489 7.86422 7.86738 7.88434 7.88815 7.92019 7.94472 7.95494 7.96867 7.97684 7.98809 7.99599 8.01076 8.01617 8.03481 8.03853 8.07638 8.09891 8.14065 8.16379 8.20605 8.24977 8.27487 8.28778 8.30189 8.33459 8.36656 8.40325 8.41609 8.44118 8.44712 8.46594 8.52794 8.57998 8.63314 8.66531 8.75216 8.81762 8.89710 8.90871 9.26973 9.37392 10.02142 10.20257 10.44934 10.50629 10.54331 10.57797 10.58411 10.67438 10.71027 10.79551 10.92074 10.98933 11.09650 11.29671 11.49393 12.29418 14.52815 14.57484 14.59408 14.90288 15.15685 24.00629 24.31941 24.38779 24.43938 24.46993 24.51262 24.51833 24.52779 24.54956 24.57946 24.61794 24.96051 24.96462 25.00458 25.15708 25.36534 25.40193 25.78617 26.03222 27.05299 28.08469 36.19302 36.22917 36.32676 50.34320 216.03304 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.356974 -0.818254 0.022232 -0.778324 -0.968193 0.357832 -0.195573 -0.191286 -0.406416 -0.212602 0.237071 0.104723 -0.151220 -0.481403 -0.660224 0.695766 0.428282 -0.194847 -0.237694 -0.970639 -0.854182 0.458360 1.224043 0.119976 0.129390 0.160912 0.156530 0.161446 0.150098 0.104251 0.191267 0.158308 0.169411 0.141864 0.299975 0.164565 0.152184 0.146750 0.145819 0.165105 0.168487 0.221309 0.155563 0.156721 0.167226 0.165863 0.196502 -0.00000 3.0112 -1.5915 -0.0512 3.4063 -208.1353 -148.2675 -141.9879 -8.8882 4.1368 -2.1073 -42.0051 17.8628 24.1423 -8.8882 4.1368 -2.1073 -15.4453 -0.8051 15.2855 16.0611 63.1649 -46.3624 40.3886 -12.1359 7.3828 4.7889 -15149.0604 -2073.2026 -874.5489 -380.0865 299.6240 -12.2939 1.3218 -19.2035 -21.7429 -2738.0754 -2241.6199 -475.4211 106.3742 -9.7784 -0.4353 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ21 PAULAPLA 2021-08-30T00:00:00.000 0 Single Point ipconazole_RRR CONF82 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4586813 RMSD=3.453e-09 Dipole=1.1599009,0.6712103,-0.0101832 Quadrupole=-31.6092425,13.5347397,18.0745028,4.7003829,-3.7428113,-1.3750394 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9413188959 -0.012543833 -0.0110043283 0 -1.6104723987 -0.1057602042 -1.7080020587 0 -3.3549098469 1.3883468836 0.1761638104 0 -4.1977461004 1.0917497199 1.2047461792 0 -5.3723829734 1.7345174143 -0.6168440133 0 -1.3484340814 -0.0716047746 -0.2939437439 0 -1.9583531124 -1.3360139863 0.4292493465 0 0.1843829234 -0.1616536701 -0.0258268727 0 -0.7543648201 -2.0036228632 1.1426908932 0 0.2830118645 -0.8939173996 1.3120353431 0 -2.7714299285 -2.3204442091 -0.4414498209 0 -1.9062874597 1.2481292525 0.2820210038 0 0.9828364807 1.1489710712 -0.132605794 0 -3.1016016856 -3.5948647682 0.3537087591 0 -4.081597958 -1.7172441865 -0.9666777203 0 2.4718373378 0.8970083987 -0.1051129313 0 -4.0729403719 1.7619220552 -0.8941908324 0 3.1396988972 0.4584721945 -1.25471707 0 3.2098528342 1.0489500751 1.0729834189 0 4.5045448712 0.1785534433 -1.2382000188 0 4.5766963047 0.774081475 1.11325716 0 -5.3897610645 1.312145624 0.6769880061 0 5.2058856877 0.3399101047 -0.0474935082 0 -2.63747994 -0.9678643926 1.2031699682 0 0.5583570747 -0.8411529407 -0.8014687913 0 -0.3336632245 -2.7872043144 0.5023532982 0 -1.0462868992 -2.472774624 2.0838510343 0 0.0107701861 -0.219459165 2.1325272312 0 1.2888857975 -1.2696004186 1.5109054772 0 -2.1485665859 -2.6059116419 -1.2973579416 0 -1.4726010418 2.0918079221 -0.254775636 0 -1.6496564224 1.3405878984 1.3359563719 0 0.7144136961 1.8176083421 0.689231561 0 0.7230613779 1.6573234216 -1.0675256195 0 -1.1186728177 0.618029358 -2.1180173454 0 -2.208749434 -4.1451704727 0.6573270423 0 -3.6694528982 -3.3477194156 1.2581306305 0 -3.7161619614 -4.269551644 -0.2501387756 0 -4.6227532123 -2.4526005664 -1.5706834489 0 -3.9124904884 -0.8373352404 -1.5843972506 0 -4.7320502395 -1.4293839785 -0.1343274858 0 -3.6198260375 2.0522060327 -1.8280180578 0 2.5869373653 0.3335105685 -2.1799314212 0 2.7134128067 1.3861017611 1.976409863 0 5.0113157051 -0.1558896521 -2.1347854439 0 5.1378244523 0.8963923168 2.0311141577 0 -6.2963850865 1.1717166755 1.2447344747