Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization ipconazole_RSS CONF6 water EM64L-G16RevC.01 21-Jul-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:5.2797,.1445,-.6159;-1.1998,-.0204,-1.4709;-.2826,1.6244,.7815;.5999,1.795,-.2097;1.5785,2.1598,1.7699;-1.7954,-.0937,-.1938;-3.2799,-.4618,-.4015;-1.25,-1.2456,.7218;-3.6803,-1.1137,.9146;-2.4939,-2.0266,1.1902;-4.2218,.6097,-.9761;-1.6578,1.2615,.5157;-.2357,-2.1831,.0611;-4.9033,1.4857,.0732;-5.2915,-.0554,-1.8397;1.14,-1.6061,-.1271;.3186,1.8353,1.9506;1.6737,-1.3728,-1.3912;1.9285,-1.3045,.9816;2.946,-.843,-1.553;3.2015,-.7769,.8425;1.6992,2.1039,.4325;3.6982,-.5457,-.4301;-3.2392,-1.2738,-1.141;-.772,-.8074,1.6037;-4.6243,-1.6568,.8489;-3.7938,-.3715,1.7101;-2.4132,-2.334,2.2333;-2.601,-2.9395,.5968;-3.6347,1.2595,-1.6351;-2.1659,1.2479,1.4784;-2.1008,2.0566,-.0852;-.6286,-2.5438,-.8919;-.1507,-3.0646,.7039;-.3392,.4183,-1.3968;-4.2082,1.9809,.7507;-5.5962,.905,.6856;-5.4857,2.27,-.4135;-5.8886,-.7613,-1.2569;-4.8501,-.6058,-2.6723;-5.978,.6822,-2.2595;-.1971,1.7592,2.8949;1.0916,-1.6087,-2.2733;1.5465,-1.4835,1.9799;3.3394,-.6642,-2.5446;3.794,-.5447,1.7168;2.6183,2.3158,-.0899; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2558898/Gau-26982.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2558898/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF6/opt-b #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_RSS CONF6 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 1.7355 1.411 0.9688 1.338 1.4469 1.3314 1.31 1.3134 1.344 1.5435 1.5693 1.5359 1.5224 1.538 1.099 1.5416 1.5311 1.0946 1.5222 1.0911 1.0939 1.0904 1.094 1.5274 1.5273 1.096 1.0887 1.0907 1.5036 1.0921 1.0943 1.0897 1.0919 1.0915 1.0929 1.0913 1.0916 1.3918 1.3935 1.0787 1.3876 1.0829 1.385 1.0838 1.3839 1.0817 1.3855 1.0814 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.2214 121.5199 109.4154 129.0644 102.7309 102.2824 107.2526 114.8036 109.5404 103.75 111.0251 110.3019 103.8169 118.2381 103.3663 117.4009 105.9638 106.6193 105.5914 115.3365 109.15 110.8169 108.0793 107.6632 102.0228 112.8705 111.4301 112.7535 110.8644 106.97 105.6661 111.9502 109.6891 113.5721 109.0209 106.9107 114.5902 109.6847 108.0369 109.009 108.1863 107.0589 113.0349 106.5202 107.7269 110.8343 110.6246 107.8653 115.1599 109.904 106.935 110.2786 108.1556 105.9333 113.7795 111.3163 110.1076 107.3248 106.9215 107.0711 111.2452 111.5761 111.3299 107.5795 107.3359 107.5622 121.9319 120.0762 117.9866 110.5797 122.7963 126.6138 121.4352 119.8125 118.7521 121.51 119.8443 118.6456 119.0627 120.2309 120.7063 119.0334 120.2809 120.6848 114.976 121.6108 123.4 119.5961 119.4321 120.9677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 166.0095 -79.3012 45.4215 -179.8215 -0.0042 61.4258 -176.6205 -61.1054 -118.3523 3.6015 119.1166 0.7947 179.706 -179.4059 -0.4946 -0.7948 -179.5153 -1.1814 179.9587 1.2512 179.946 155.654 -72.2766 45.1943 33.7682 165.8377 -76.6914 -84.7041 47.3653 164.8362 -127.2419 -4.5346 116.7842 -10.5335 112.1738 -126.5074 108.4367 -128.856 -7.5373 -64.0969 176.4038 56.8034 177.6366 58.1372 -61.4631 63.1991 -56.3003 -175.9007 -44.2146 -165.4808 74.1306 -176.7694 61.9644 -58.4242 64.3254 -56.9408 -177.3294 -90.2164 146.8168 30.4471 35.4971 -87.4698 156.1606 154.0528 31.086 -85.2837 -16.4828 -140.5953 100.8953 -142.0321 93.8555 -24.654 100.2196 -23.8928 -142.4023 74.4933 -50.7682 -165.3154 -165.628 69.1105 -45.4366 -47.626 -172.8876 72.5653 37.3976 160.4857 -80.4295 158.7447 -78.1672 40.9176 -81.3499 41.7382 160.823 55.2712 -66.1448 175.2725 178.6013 57.1853 -61.3974 -65.3098 173.2742 54.6915 60.1572 -59.9892 179.8285 -66.0489 173.8047 53.6224 177.1424 56.9959 -63.1864 -114.4888 66.3612 10.5783 -168.5717 125.9923 -53.1578 -179.8354 0.0366 -0.6683 179.2037 179.7537 -0.2111 0.5705 -179.3943 0.2103 -179.6492 -179.663 0.4775 -0.0166 179.6395 179.9486 -0.3953 -178.8843 0.3699 0.9745 -179.7713 178.7907 -0.4648 -0.864 179.8805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2213.0941195620 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.00D-07 NBFU= 656 Berny optimization. local minimum Step number 16 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00401 0.00405 0.00500 0.00585 0.00674 0.00785 0.00880 0.01086 0.01456 0.01720 0.01942 0.02162 0.02225 0.02234 0.02242 0.02262 0.02279 0.02286 0.02288 0.02366 0.02377 0.02588 0.02837 0.03227 0.03437 0.03663 0.03856 0.04065 0.04200 0.04416 0.04825 0.04920 0.04987 0.05158 0.05215 0.05340 0.05367 0.05392 0.05495 0.05511 0.05582 0.05680 0.05817 0.05866 0.06363 0.06793 0.06868 0.07216 0.07340 0.07761 0.09693 0.09846 0.10119 0.11940 0.13100 0.13445 0.15001 0.15470 0.15963 0.15989 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16019 0.16109 0.16216 0.16893 0.17351 0.18018 0.20108 0.20466 0.21315 0.22018 0.22592 0.23125 0.23430 0.24730 0.25003 0.25225 0.25710 0.27210 0.27686 0.27876 0.28544 0.28622 0.28983 0.29282 0.29644 0.29763 0.30321 0.31812 0.32260 0.33813 0.34145 0.34309 0.34325 0.34348 0.34388 0.34483 0.34579 0.34616 0.34630 0.34641 0.34667 0.34691 0.34746 0.34760 0.35051 0.35542 0.35654 0.35775 0.35816 0.36047 0.36152 0.36302 0.38867 0.40438 0.43148 0.43346 0.46778 0.47088 0.47859 0.48245 0.49583 0.52423 0.53430 0.55208 0.60774 0.62353 0.67532 -5.73442770e-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 3.34659 2.71594 1.83418 2.57700 2.76109 2.53448 2.50100 2.51242 2.56925 2.92955 2.98391 2.91119 2.89526 2.92368 2.07498 2.93516 2.91304 2.06478 2.89629 2.06402 2.06752 2.06427 2.06957 2.90404 2.90381 2.07230 2.05722 2.05847 2.85677 2.06439 2.07031 2.06195 2.06810 2.06798 2.07037 2.06749 2.06821 2.64295 2.64566 2.03816 2.63560 2.04852 2.63053 2.04985 2.62500 2.04621 2.62746 2.04573 2.03775 1.89674 2.12210 1.90748 2.25331 1.79540 1.79419 1.86427 1.99617 1.89905 1.81606 1.94985 1.93682 1.81032 2.06219 1.79107 2.05640 1.85717 1.86028 1.83903 2.00992 1.89499 1.93552 1.90047 1.88150 1.78661 1.96347 1.93309 1.97167 1.93341 1.87609 1.84979 1.95044 1.90726 1.97955 1.90364 1.87239 2.00073 1.91647 1.87258 1.90683 1.88872 1.87404 1.97603 1.85731 1.87540 1.92851 1.91937 1.90476 2.01771 1.90631 1.86348 1.92005 1.88586 1.86350 1.97625 1.93363 1.91810 1.87863 1.87731 1.87628 1.93204 1.94255 1.93847 1.88300 1.88025 1.88517 2.12466 2.09692 2.06157 1.92818 2.14172 2.21316 2.11946 2.08754 2.07612 2.11978 2.08799 2.07539 2.07206 2.10603 2.10508 2.07283 2.10668 2.10359 1.99927 2.12536 2.15851 2.08275 2.07989 2.12052 2.89797 -1.38606 0.79049 -3.12115 -0.00309 1.11463 -3.04673 -1.00824 -1.99833 0.12349 2.16199 0.01584 -3.14135 3.13159 -0.02560 -0.01066 3.14055 -0.02078 3.13720 0.01982 -3.13160 2.71674 -1.25383 0.78553 0.59905 2.91167 -1.33215 -1.49169 0.82093 2.86029 -2.23725 -0.09863 2.01222 -0.20999 1.92862 -2.24370 1.88955 -2.25502 -0.14416 -1.13444 3.06741 0.96356 3.09476 1.01343 -1.09043 1.07662 -1.00471 -3.10857 -0.76017 -2.88157 1.30155 -3.07614 1.08565 -1.01442 1.12201 -0.99939 -3.09946 -1.57899 2.55020 0.51877 0.61878 -1.53522 2.71654 2.70218 0.54819 -1.48324 -0.25496 -2.41947 1.79412 -2.44068 1.67800 -0.39160 1.77501 -0.38949 -2.45909 1.32335 -0.85272 -2.86162 -2.87378 1.23333 -0.77557 -0.79484 -2.97091 1.30337 0.62628 2.77249 -1.42522 2.74205 -1.39492 0.69055 -1.43521 0.71100 2.79647 0.95975 -1.15281 3.05944 3.11890 1.00634 -1.06460 -1.12903 3.04159 0.97066 1.05431 -1.03977 -3.14092 -1.15381 3.03529 0.93414 3.08483 0.99074 -1.11041 -2.00210 1.14956 0.16683 -2.96469 2.19509 -0.93643 3.13602 0.00690 -0.01545 3.13861 -3.14144 -0.00742 0.00987 -3.13930 0.00574 -3.12882 3.13494 0.00038 0.00523 3.13246 -3.12883 -0.00161 -3.12277 0.01011 0.01180 -3.13851 3.11740 -0.01549 -0.00985 3.14044 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00008 -0.00008 -0.00008 -0.00002 -0.00001 -0.00002 0.00027 0.00020 0.00036 0.00029 0.00034 0.00026 0.00001 -0.00004 0.00008 0.00004 0.00001 0.00002 -0.00007 -0.00005 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00006 -0.00007 -0.00004 -0.00005 0.00007 0.00008 0.00004 0.00005 3.34655 2.71585 1.83417 2.57700 2.76111 2.53448 2.50099 2.51241 2.56924 2.92961 2.98394 2.91124 2.89527 2.92375 2.07497 2.93520 2.91306 2.06479 2.89632 2.06403 2.06750 2.06427 2.06958 2.90405 2.90382 2.07230 2.05720 2.05848 2.85678 2.06439 2.07030 2.06195 2.06810 2.06798 2.07038 2.06750 2.06821 2.64296 2.64568 2.03816 2.63561 2.04852 2.63055 2.04986 2.62503 2.04622 2.62748 2.04573 2.03775 1.89675 2.12212 1.90749 2.25329 1.79540 1.79421 1.86430 1.99619 1.89907 1.81605 1.94990 1.93672 1.81037 2.06220 1.79104 2.05646 1.85709 1.86024 1.83901 2.00993 1.89500 1.93556 1.90051 1.88144 1.78660 1.96350 1.93310 1.97167 1.93341 1.87606 1.84985 1.95045 1.90725 1.97954 1.90361 1.87237 2.00078 1.91649 1.87258 1.90681 1.88869 1.87401 1.97605 1.85722 1.87549 1.92852 1.91935 1.90473 2.01774 1.90634 1.86343 1.92008 1.88583 1.86348 1.97626 1.93363 1.91809 1.87864 1.87730 1.87627 1.93204 1.94255 1.93849 1.88300 1.88025 1.88516 2.12469 2.09690 2.06155 1.92817 2.14172 2.21318 2.11947 2.08753 2.07612 2.11979 2.08797 2.07539 2.07209 2.10602 2.10506 2.07283 2.10668 2.10358 1.99926 2.12536 2.15852 2.08276 2.07991 2.12048 2.89797 -1.38604 0.79039 -3.12122 -0.00348 1.11456 -3.04683 -1.00836 -1.99802 0.12377 2.16224 0.01602 -3.14127 3.13143 -0.02585 -0.01019 3.14086 -0.02068 3.13740 0.01945 -3.13180 2.71675 -1.25368 0.78563 0.59903 2.91179 -1.33209 -1.49161 0.82115 2.86045 -2.23733 -0.09867 2.01211 -0.21004 1.92862 -2.24378 1.88952 -2.25501 -0.14423 -1.13440 3.06754 0.96372 3.09473 1.01348 -1.09034 1.07662 -1.00462 -3.10844 -0.76008 -2.88148 1.30165 -3.07616 1.08562 -1.01443 1.12206 -0.99934 -3.09940 -1.57887 2.55029 0.51888 0.61905 -1.53498 2.71680 2.70236 0.54833 -1.48308 -0.25486 -2.41941 1.79422 -2.44060 1.67804 -0.39153 1.77513 -0.38942 -2.45898 1.32337 -0.85279 -2.86166 -2.87375 1.23328 -0.77559 -0.79478 -2.97094 1.30338 0.62616 2.77243 -1.42535 2.74196 -1.39496 0.69045 -1.43534 0.71092 2.79633 0.95969 -1.15288 3.05938 3.11890 1.00632 -1.06461 -1.12910 3.04151 0.97058 1.05430 -1.03978 -3.14094 -1.15389 3.03521 0.93406 3.08481 0.99073 -1.11043 -2.00183 1.14976 0.16720 -2.96440 2.19543 -0.93617 3.13602 0.00686 -0.01537 3.13865 -3.14143 -0.00740 0.00980 -3.13936 0.00573 -3.12886 3.13497 0.00039 0.00522 3.13248 -3.12886 -0.00160 -3.12283 0.01004 0.01176 -3.13856 3.11747 -0.01541 -0.00981 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001002 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.747257e-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 1.7709 1.4372 0.9706 1.3637 1.4611 1.3412 1.3235 1.3295 1.3596 1.5502 1.579 1.5405 1.5321 1.5471 1.098 1.5532 1.5415 1.0926 1.5327 1.0922 1.0941 1.0924 1.0952 1.5368 1.5366 1.0966 1.0886 1.0893 1.5117 1.0924 1.0956 1.0911 1.0944 1.0943 1.0956 1.0941 1.0944 1.3986 1.4 1.0785 1.3947 1.084 1.392 1.0847 1.3891 1.0828 1.3904 1.0826 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.6752 121.5875 109.2906 129.1054 102.8687 102.7997 106.815 114.3722 108.8077 104.0523 111.718 110.9715 103.7238 118.1547 102.6205 117.8228 106.4079 106.5861 105.3687 115.1599 108.5751 110.8969 108.889 107.8022 102.365 112.4987 110.7579 112.9685 110.7761 107.4918 105.9849 111.7519 109.278 113.4197 109.0707 107.2802 114.6334 109.8056 107.2908 109.2531 108.2159 107.3745 113.2182 106.4159 107.4526 110.4954 109.9715 109.1345 115.6062 109.2234 106.7694 110.0109 108.0518 106.7706 113.231 110.7886 109.8988 107.6378 107.5618 107.5031 110.698 111.2997 111.0661 107.8881 107.7306 108.0124 121.734 120.1445 118.1191 110.4767 122.7116 126.8048 121.4363 119.6071 118.9529 121.4544 119.6332 118.911 118.7202 120.6665 120.6121 118.7642 120.7039 120.5268 114.5497 121.7742 123.6736 119.3326 119.1688 121.4967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 166.0417 -79.4151 45.2916 -178.8286 -0.1772 63.8637 -174.5648 -57.7677 -114.4959 7.0756 123.8726 0.9075 -179.9863 179.4271 -1.4668 -0.6108 179.9404 -1.1909 179.7485 1.1357 -179.4274 155.6576 -71.8392 45.0078 34.323 166.8262 -76.3268 -85.4676 47.0357 163.8826 -128.1849 -5.6514 115.2919 -12.0316 110.502 -128.5548 108.2634 -129.203 -8.2597 -64.9989 175.7498 55.2079 177.3164 58.0651 -62.4768 61.6855 -57.5658 -178.1077 -43.5547 -165.102 74.5732 -176.2498 62.203 -58.1219 64.2862 -57.261 -177.5859 -90.4693 146.1159 29.7234 35.4533 -87.9615 155.646 154.8238 31.409 -84.9835 -14.608 -138.6253 102.7957 -139.8406 96.1422 -22.4368 101.7008 -22.3164 -140.8954 75.8223 -48.8574 -163.959 -164.6555 70.6648 -44.4368 -45.541 -170.2207 74.6777 35.8833 158.8521 -81.6591 157.108 -79.9233 39.5656 -82.2317 40.7371 160.2259 54.9896 -66.0514 175.2929 178.6998 57.6588 -60.9969 -64.6888 174.2702 55.6145 60.4078 -59.5745 -179.9617 -66.1082 173.9096 53.5224 176.7476 56.7653 -63.6218 -114.7121 65.865 9.5588 -169.864 125.7694 -53.6534 179.6805 0.3951 -0.8854 179.8292 -179.9911 -0.4254 0.5655 -179.8688 0.3291 -179.2682 179.6191 0.0218 0.2999 179.4766 -179.2688 -0.0921 -178.9215 0.5791 0.676 -179.8234 178.6138 -0.8876 -0.5644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0641612662 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 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4.361791 4.616548 5.701316 5.736649 2.502167 3.602211 5.709412 5.273644 4.498434 4.633314 5.966094 6.348705 7.522754 7.654730 7.877839 0.000000 4.875095 2.904101 4.693645 4.071372 5.575937 3.891005 4.901088 3.836231 5.781105 5.033166 5.906893 4.881163 2.750799 7.168322 6.569248 2.151567 5.524559 1.084031 3.386636 2.141049 3.869971 4.687913 3.374484 4.469754 4.376824 6.519912 6.452662 5.795093 4.892301 5.555117 5.762587 5.321971 2.391717 3.543704 2.652640 7.108146 7.753245 7.877518 7.092953 6.001644 7.413584 6.302851 0.000000 4.871567 4.675556 3.856031 4.126435 3.658281 4.254700 5.513697 3.088539 5.390179 4.165740 6.862713 4.526574 2.720070 7.433868 8.006475 2.153717 3.555720 3.387236 1.084734 3.870941 2.138773 3.958875 3.374379 5.722437 2.460624 6.312772 5.530588 4.073403 4.592288 6.916942 4.713867 5.534615 3.766067 2.663043 4.339050 6.914358 7.723078 8.406203 8.186790 7.974755 8.952473 3.789688 4.289098 0.000000 2.873974 4.736156 5.486418 4.426102 5.500938 5.726160 7.000782 5.697866 7.888774 7.105697 7.866779 6.222449 4.699756 8.976263 8.699573 3.417201 6.016795 2.158281 3.869057 1.082809 3.405270 4.448066 2.152651 6.761928 5.857418 8.749988 8.372902 7.712285 7.134450 7.316838 7.142223 6.583123 4.706783 5.361015 4.044167 8.720670 9.690314 9.600603 9.338585 8.182910 9.433188 6.964158 2.471802 4.953725 0.000000 2.869837 5.992664 4.794628 4.484002 3.547740 5.982174 7.445051 5.223159 7.607278 6.518194 8.611966 5.952772 4.679582 9.194084 9.834134 3.416626 4.284290 3.868519 2.156042 3.404253 1.082553 3.679141 2.152715 7.650029 4.603733 8.596702 7.685409 6.514712 6.929632 8.403333 6.329655 6.762184 5.532240 4.819146 5.310735 8.567935 9.669390 10.044308 10.197087 9.727012 10.689966 4.811624 4.952502 2.469257 4.296911 0.000000 3.561885 4.737067 3.140588 2.101751 2.153381 5.085702 6.591725 5.362098 7.310512 6.878190 7.177906 4.492068 5.382905 7.656507 8.511799 4.255024 3.143979 4.100661 3.898852 3.581572 3.353423 1.078332 3.158428 6.992630 4.920977 8.381508 7.253718 7.264533 7.491091 6.581807 5.191434 4.757330 5.940303 6.161892 3.797869 6.971297 8.458419 8.199104 9.193063 8.477360 9.083194 4.172603 4.810943 4.501253 4.007303 3.638297 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:5.474,-.0434,-.7285;-1.0777,-.4963,-1.3698;-.1658,1.848,.1917;.7228,1.7102,-.8336;1.7226,2.6699,.9481;-1.6713,-.1329,-.1124;-3.1526,-.5867,-.168;-1.081,-.9026,1.1335;-3.5352,-.7601,1.3054;-2.3128,-1.4856,1.8786;-4.124,.2017,-1.0783;-1.5487,1.3916,.0725;-.0657,-2.0127,.7973;-4.8365,1.3762,-.3895;-5.1742,-.7521,-1.6687;1.3151,-1.5383,.4052;.4525,2.4087,1.2415;1.8267,-1.7453,-.8799;2.1251,-.8826,1.3402;3.099,-1.2991,-1.2369;3.4005,-.4343,1.0086;1.8382,2.2099,-.326;3.8676,-.6422,-.2844;-3.0782,-1.5976,-.5902;-.5829,-.1804,1.7848;-4.463,-1.3221,1.4329;-3.6708,.2124,1.7879;-2.2161,-1.384,2.9619;-2.3957,-2.5552,1.6583;-3.5365,.5999,-1.9143;-2.0563,1.7073,.9823;-1.9903,1.9065,-.7798;-.478,-2.6518,.0131;.031,-2.6348,1.6939;-.2272,-.0367,-1.4564;-4.1484,2.085,.074;-5.5155,1.0157,.3894;-5.4365,1.9278,-1.1197;-5.757,-1.2273,-.8719;-4.7043,-1.5441,-2.2594;-5.8728,-.215,-2.3177;-.0517,2.6165,2.172;1.2212,-2.2529,-1.6221;1.7536,-.7111,2.3448;3.4781,-1.4557,-2.239;4.0133,.0787,1.7388;2.7532,2.2493,-.8952; 0.5078781 0.1420842 0.1316306 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= 672 672 672 672 672 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.80D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 671 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 -2.46683495e+00 -1.61284470e-01 1.45757694e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013820857 0.005895777 -0.001618905 0.004250603 -0.000336553 -0.013806125 -0.010902366 -0.001739246 0.004833707 0.001325756 -0.000081822 -0.018569956 0.012327706 0.003620800 0.008833289 -0.006598367 0.000973716 0.010415472 -0.002020673 -0.001103252 -0.002650764 0.002941896 -0.001538051 0.004547118 -0.004832606 -0.001149546 0.003931479 -0.001034430 -0.004200560 0.002732772 0.000358184 0.001540435 -0.001994407 -0.007632788 0.003099259 0.000922058 0.000208440 -0.003784876 -0.001305941 -0.001582236 0.004071885 0.003459535 -0.003190582 -0.001661680 -0.003337508 -0.001094111 -0.002239208 0.000080791 -0.009699779 -0.001800836 0.014059366 -0.002159250 -0.001961440 -0.004162103 -0.001385481 -0.000979487 0.004896985 0.001305854 0.000357168 -0.005386770 0.002439069 -0.000038312 0.004487331 0.016448620 0.005147269 -0.007140768 -0.006906739 -0.002465561 0.000977074 0.001195899 0.000819797 -0.000158361 0.000202739 0.000720532 -0.001562324 -0.001034534 -0.000221732 -0.000721346 0.000431218 0.000657409 -0.000212859 0.000335809 -0.000214024 0.001500347 0.000214435 -0.000785155 -0.000949300 0.001333913 0.000043016 0.000135321 0.000188428 -0.001123043 0.000091940 0.001055020 -0.001009483 -0.001328598 -0.000597782 0.001212323 -0.000872717 0.000231052 -0.000569908 0.001184981 0.001721404 0.001272906 0.000034296 0.001006404 -0.000096005 0.000478111 -0.000773761 -0.001583437 0.000611743 -0.001147499 0.001258600 -0.001466924 -0.000528935 -0.001102865 0.001646863 0.001288365 -0.001016175 -0.001350770 -0.001140335 0.001794371 -0.000564773 -0.000525405 -0.000362155 -0.000246452 -0.001020224 0.000076088 -0.000492701 -0.000867724 0.000008461 0.000508403 0.000845815 0.000454650 -0.000686369 0.000991588 0.000494414 0.000443165 0.000206534 -0.000354462 -0.000225409 0.018569956 0.004170139 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39774529951 -1400.39781868263 -0.000073383120 -1400.39781900218 -0.000000319543 -1400.39781917217 -0.000000169994 -1400.39781920089 -0.000000028720 -1400.39781920718 -0.000000006286 -1400.39781920745 -0.000000000268 -1400.39781920761 -0.000000000166 -1400.39781920744 0.000000000170 -1400.39781920764 -0.000000000194 -1400.39781921 10 1.395102822820e+03 -7.668347658610e+03 2.678123579205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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) PT196624.800S 2021-07-22T02:37:43.000 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 0.284341 -0.311212 0.070599 -0.109964 -0.149433 0.094561 0.472659 0.263038 -0.398806 -0.538779 0.197393 -0.756434 -0.841953 -0.620625 -0.619886 0.861396 -0.107637 -0.041201 -0.981082 -0.913588 -0.978805 -0.141488 1.109032 0.160106 0.155375 0.164524 0.171935 0.160483 0.160591 0.154311 0.209424 0.221785 0.172519 0.176532 0.296833 0.152504 0.151840 0.147947 0.149432 0.148493 0.145042 0.187587 0.158864 0.168501 0.177390 0.177760 0.188096 -0.00000 -101.55548 -19.12148 -14.40644 -14.34742 -14.31442 -10.24232 -10.23514 -10.23157 -10.22552 -10.21370 -10.18409 -10.18324 -10.18321 -10.17727 -10.17686 -10.16947 -10.16634 -10.16548 -10.16414 -10.15590 -10.15441 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23.94672 23.95877 23.96167 23.97003 23.97795 23.99317 24.00264 24.01493 24.02022 24.08292 24.10434 24.18174 25.91274 26.15258 26.69684 35.50689 35.54416 35.68661 49.99953 215.78396 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 0.287508 -0.325653 0.083618 -0.126969 -0.160494 0.104269 0.484696 0.273421 -0.410325 -0.513908 0.185105 -0.761024 -0.855058 -0.621107 -0.621655 0.857830 -0.113306 -0.068098 -0.962167 -0.913507 -0.981646 -0.140402 1.116998 0.160996 0.150636 0.165497 0.171520 0.161312 0.161209 0.154480 0.211291 0.223058 0.172067 0.177214 0.292407 0.153089 0.151984 0.148914 0.150034 0.149348 0.146169 0.193354 0.161296 0.170783 0.179772 0.180367 0.195077 -0.00000 -2.58890588e+00 -1.73997526e-01 1.51092366e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5803 -0.4423 3.8404 7.6318 -161.5816 -151.5963 -143.1701 -7.8880 -7.4523 0.2685 -9.4656 0.5197 8.9459 -7.8880 -7.4523 0.2685 -107.2229 -15.8128 13.2342 -34.8551 7.3457 3.4164 10.9117 0.7095 -8.9229 -5.4231 -9222.7256 -2024.2021 -1146.6873 57.9937 -5.3102 -50.5404 -12.6515 -39.7605 28.9043 -1834.0344 -1624.5379 -507.9958 -42.2802 -67.9540 -42.7068 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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 -1400.3978192 5.234E-9 8.064E-6 -7.0263831,1.1086232,5.91776,-3.4551871,-7.3552104,-1.7999094 C01 [X(C18H24Cl1N3O1)] -2.6093104 -0.6471461 1.3372735 0.000002902 0.000000166 0.000000957 -0.000002548 0.000004648 0.000014212 -0.000005769 0.000031669 0.000020275 0.000024178 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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:5.3421,.1162,-.6599;-1.2057,.0091,-1.4698;-.2874,1.656,.8129;.6122,1.8678,-.1898;1.6004,2.1381,1.8216;-1.8109,-.0755,-.1689;-3.2964,-.4603,-.3896;-1.2448,-1.2368,.7388;-3.6991,-1.1264,.93;-2.4922,-2.0232,1.2268;-4.2475,.6082,-.9789;-1.6737,1.2893,.5324;-.2377,-2.1772,.0477;-4.9555,1.4828,.0678;-5.3007,-.0674,-1.8708;1.153,-1.6169,-.1454;.3239,1.8103,1.9966;1.6783,-1.3747,-1.4188;1.9585,-1.3367,.9649;2.9598,-.8515,-1.5896;3.2429,-.8202,.8187;1.7268,2.1449,.4679;3.7237,-.5754,-.4627;-3.2279,-1.264,-1.1345;-.7469,-.7915,1.6035;-4.6347,-1.6842,.8482;-3.83,-.3786,1.7178;-2.4079,-2.3035,2.2792;-2.5842,-2.9495,.6498;-3.6453,1.262,-1.6212;-2.1891,1.2786,1.4912;-2.0989,2.0733,-.0929;-.6473,-2.4999,-.9123;-.1591,-3.0721,.6747;-.3492,.4578,-1.3854;-4.2654,1.9776,.753;-5.6481,.8854,.6687;-5.5402,2.2615,-.4315;-5.8987,-.7799,-1.292;-4.8323,-.6133,-2.6951;-5.9852,.6711,-2.2997;-.1895,1.6912,2.9376;1.0765,-1.5857,-2.2954;1.5765,-1.5173,1.9639;3.3497,-.6578,-2.581;3.8522,-.6001,1.686;2.6492,2.3651,-.0454; Optimization ipconazole_RSS CONF6 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_RSS/water/CONF6/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 1.7709 1.4372 0.9706 1.3637 1.4611 1.3412 1.3235 1.3295 1.3596 1.5502 1.579 1.5405 1.5321 1.5471 1.098 1.5532 1.5415 1.0926 1.5327 1.0922 1.0941 1.0924 1.0952 1.5368 1.5366 1.0966 1.0886 1.0893 1.5117 1.0924 1.0956 1.0911 1.0944 1.0943 1.0956 1.0941 1.0944 1.3986 1.4 1.0785 1.3947 1.084 1.392 1.0847 1.3891 1.0828 1.3904 1.0826 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.6752 121.5875 109.2906 129.1054 102.8687 102.7997 106.815 114.3722 108.8077 104.0523 111.718 110.9715 103.7238 118.1547 102.6205 117.8228 106.4079 106.5861 105.3687 115.1599 108.5751 110.8969 108.889 107.8022 102.365 112.4987 110.7579 112.9685 110.7761 107.4918 105.9849 111.7519 109.278 113.4197 109.0707 107.2802 114.6334 109.8056 107.2908 109.2531 108.2159 107.3745 113.2182 106.4159 107.4526 110.4954 109.9715 109.1345 115.6062 109.2234 106.7694 110.0109 108.0518 106.7706 113.231 110.7886 109.8988 107.6378 107.5618 107.5031 110.698 111.2997 111.0661 107.8881 107.7306 108.0124 121.734 120.1445 118.1191 110.4767 122.7116 126.8048 121.4363 119.6071 118.9529 121.4544 119.6332 118.911 118.7202 120.6665 120.6121 118.7642 120.7039 120.5268 114.5497 121.7742 123.6736 119.3326 119.1688 121.4967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 166.0417 -79.4151 45.2916 -178.8286 -0.1772 63.8637 -174.5648 -57.7677 -114.4959 7.0756 123.8726 0.9075 -179.9863 179.4271 -1.4668 -0.6108 179.9404 -1.1909 179.7485 1.1357 -179.4274 155.6576 -71.8392 45.0078 34.323 166.8262 -76.3268 -85.4676 47.0357 163.8826 -128.1849 -5.6514 115.2919 -12.0316 110.502 -128.5548 108.2634 -129.203 -8.2597 -64.9989 175.7498 55.2079 177.3164 58.0651 -62.4768 61.6855 -57.5658 -178.1077 -43.5547 -165.102 74.5732 -176.2498 62.203 -58.1219 64.2862 -57.261 -177.5859 -90.4693 146.1159 29.7234 35.4533 -87.9615 155.646 154.8238 31.409 -84.9835 -14.608 -138.6253 102.7957 -139.8406 96.1422 -22.4368 101.7008 -22.3164 -140.8954 75.8223 -48.8574 -163.959 -164.6555 70.6648 -44.4368 -45.541 -170.2207 74.6777 35.8833 158.8521 -81.6591 157.108 -79.9233 39.5656 -82.2317 40.7371 160.2259 54.9896 -66.0514 175.2929 178.6998 57.6588 -60.9969 -64.6888 174.2702 55.6145 60.4078 -59.5745 -179.9617 -66.1082 173.9096 53.5224 176.7476 56.7653 -63.6218 -114.7121 65.865 9.5588 -169.864 125.7694 -53.6534 179.6805 0.3951 -0.8854 179.8292 -179.9911 -0.4254 0.5655 -179.8688 0.3291 -179.2682 179.6191 0.0218 0.2999 179.4766 -179.2688 -0.0921 -178.9215 0.5791 0.676 -179.8234 178.6138 -0.8876 -0.5644 179.9342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00194 0.00267 0.00342 0.00423 0.00513 0.00559 0.00646 0.00776 0.00916 0.01073 0.01630 0.01710 0.01748 0.01927 0.01958 0.02017 0.02197 0.02242 0.02438 0.02602 0.02671 0.02880 0.02923 0.03674 0.03741 0.03865 0.03904 0.04004 0.04035 0.04126 0.04236 0.04302 0.04343 0.04478 0.04535 0.04563 0.04577 0.04764 0.04766 0.04891 0.05125 0.05305 0.05435 0.05855 0.05981 0.06259 0.06636 0.06924 0.07347 0.07448 0.07807 0.08154 0.08575 0.09296 0.11106 0.11150 0.11258 0.11379 0.11771 0.11791 0.11972 0.12115 0.12426 0.12568 0.13196 0.13824 0.14094 0.14274 0.14838 0.14949 0.15042 0.17415 0.17949 0.18232 0.18489 0.18613 0.18912 0.19250 0.19270 0.19856 0.20361 0.21376 0.22051 0.22888 0.23472 0.24139 0.24689 0.24999 0.25734 0.26355 0.26794 0.27480 0.27976 0.28486 0.29229 0.29381 0.30969 0.31359 0.32182 0.32491 0.32650 0.32743 0.32765 0.32858 0.32971 0.33008 0.33088 0.33279 0.33553 0.33562 0.33769 0.33812 0.33921 0.34357 0.34596 0.34958 0.35473 0.35623 0.35809 0.36013 0.36144 0.37250 0.37438 0.37730 0.40744 0.40752 0.41731 0.43423 0.46117 0.46201 0.48463 0.49966 0.50256 0.55935 0.72698 Angle between quadratic step and forces= 68.83 degrees. 1 2 0.00031727 0.00000006 0.00000004 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 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2.12051 2.89802 -1.38600 0.79050 -3.12110 -0.00341 1.11480 -3.04651 -1.00808 -1.99772 0.12416 2.16259 0.01605 -3.14128 3.13140 -0.02592 -0.01033 3.14077 -0.02079 3.13733 0.01961 -3.13169 2.71679 -1.25369 0.78562 0.59908 2.91178 -1.33209 -1.49163 0.82107 2.86038 -2.23736 -0.09870 2.01207 -0.21010 1.92855 -2.24386 1.88947 -2.25506 -0.14429 -1.13455 3.06733 0.96352 3.09466 1.01335 -1.09046 1.07651 -1.00480 -3.10861 -0.76009 -2.88148 1.30165 -3.07610 1.08570 -1.01436 1.12206 -0.99932 -3.09938 -1.57890 2.55026 0.51885 0.61894 -1.53508 2.71669 2.70233 0.54830 -1.48311 -0.25480 -2.41931 1.79431 -2.44056 1.67811 -0.39146 1.77526 -0.38926 -2.45883 1.32340 -0.85278 -2.86165 -2.87370 1.23330 -0.77557 -0.79480 -2.97098 1.30333 0.62613 2.77237 -1.42540 2.74192 -1.39502 0.69040 -1.43538 0.71087 2.79628 0.95964 -1.15293 3.05932 3.11883 1.00626 -1.06467 -1.12916 3.04145 0.97053 1.05429 -1.03980 -3.14095 -1.15389 3.03521 0.93406 3.08480 0.99071 -1.11044 -2.00159 1.14996 0.16747 -2.96417 2.19570 -0.93593 3.13595 0.00682 -0.01541 3.13865 -3.14136 -0.00737 0.00983 -3.13936 0.00574 -3.12881 3.13495 0.00039 0.00522 3.13245 -3.12882 -0.00160 -3.12285 0.01005 0.01172 -3.13857 3.11748 -0.01543 -0.00977 3.14050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001599 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.098196e-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 1.7709 1.4372 0.9706 1.3637 1.4611 1.3412 1.3235 1.3295 1.3596 1.5502 1.579 1.5405 1.5321 1.5471 1.098 1.5532 1.5415 1.0926 1.5327 1.0922 1.0941 1.0924 1.0952 1.5368 1.5366 1.0966 1.0886 1.0893 1.5117 1.0924 1.0956 1.0911 1.0944 1.0943 1.0956 1.0941 1.0944 1.3986 1.4 1.0785 1.3947 1.084 1.392 1.0847 1.3891 1.0828 1.3904 1.0826 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.6752 121.5875 109.2906 129.1054 102.8687 102.7997 106.815 114.3722 108.8077 104.0523 111.718 110.9715 103.7238 118.1547 102.6205 117.8228 106.4079 106.5861 105.3687 115.1599 108.5751 110.8969 108.889 107.8022 102.365 112.4987 110.7579 112.9685 110.7761 107.4918 105.9849 111.7519 109.278 113.4197 109.0707 107.2802 114.6334 109.8056 107.2908 109.2531 108.2159 107.3745 113.2182 106.4159 107.4526 110.4954 109.9715 109.1345 115.6062 109.2234 106.7694 110.0109 108.0518 106.7706 113.231 110.7886 109.8988 107.6378 107.5618 107.5031 110.698 111.2997 111.0661 107.8881 107.7306 108.0124 121.734 120.1445 118.1191 110.4767 122.7116 126.8048 121.4363 119.6071 118.9529 121.4544 119.6332 118.911 118.7202 120.6665 120.6121 118.7642 120.7039 120.5268 114.5497 121.7742 123.6736 119.3326 119.1688 121.4967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 166.0417 -79.4151 45.2916 -178.8286 -0.1772 63.8637 -174.5648 -57.7677 -114.4959 7.0756 123.8726 0.9075 -179.9863 179.4271 -1.4668 -0.6108 179.9404 -1.1909 179.7485 1.1357 -179.4274 155.6576 -71.8392 45.0078 34.323 166.8262 -76.3268 -85.4676 47.0357 163.8826 -128.1849 -5.6514 115.2919 -12.0316 110.502 -128.5548 108.2634 -129.203 -8.2597 -64.9989 175.7498 55.2079 177.3164 58.0651 -62.4768 61.6855 -57.5658 -178.1077 -43.5547 -165.102 74.5732 -176.2498 62.203 -58.1219 64.2862 -57.261 -177.5859 -90.4693 146.1159 29.7234 35.4533 -87.9615 155.646 154.8238 31.409 -84.9835 -14.608 -138.6253 102.7957 -139.8406 96.1422 -22.4368 101.7008 -22.3164 -140.8954 75.8223 -48.8574 -163.959 -164.6555 70.6648 -44.4368 -45.541 -170.2207 74.6777 35.8833 158.8521 -81.6591 157.108 -79.9233 39.5656 -82.2317 40.7371 160.2259 54.9896 -66.0514 175.2929 178.6998 57.6588 -60.9969 -64.6888 174.2702 55.6145 60.4078 -59.5745 -179.9617 -66.1082 173.9096 53.5224 176.7476 56.7653 -63.6218 -114.7121 65.865 9.5588 -169.864 125.7694 -53.6534 179.6805 0.3951 -0.8854 179.8292 -179.9911 -0.4254 0.5655 -179.8688 0.3291 -179.2682 179.6191 0.0218 0.2999 179.4766 -179.2688 -0.0921 -178.9215 0.5791 0.676 -179.8234 178.6138 -0.8876 -0.5644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2194.7801297144 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 -0.0633957844 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.598557 0.000000 6.019259 2.960686 0.000000 5.065635 2.897915 1.363690 0.000000 4.924022 4.820771 2.194077 2.257270 0.000000 7.172385 1.437213 2.506557 3.106205 4.527616 0.000000 8.661862 2.399566 3.870132 4.553790 5.968179 1.550249 0.000000 6.868315 2.536111 3.048002 3.734937 4.545076 1.579017 2.466838 0.000000 9.263666 3.642207 4.403988 5.367258 6.287865 2.424374 1.532107 2.464271 0.000000 8.337392 3.613418 4.309119 5.175343 5.866820 2.491139 2.387895 1.553217 1.532652 0.000000 9.607477 3.138820 4.471039 5.081945 6.661926 2.657135 1.547143 3.920598 2.636989 3.856234 0.000000 7.212408 2.422073 1.461104 2.466133 3.619708 1.540536 2.558122 2.570558 3.177429 3.482025 3.061424 0.000000 6.074058 2.831919 3.909143 4.140184 5.014735 2.634244 3.534744 1.541516 3.723488 2.548882 4.989076 3.783335 0.000000 10.413280 4.312329 4.730283 5.586937 6.817980 3.517433 2.595621 4.649274 3.021543 4.438794 1.536751 3.320140 5.971033 0.000000 10.713066 4.115336 5.941814 6.444693 8.131655 3.882691 2.523082 4.962720 3.395773 4.616082 1.536630 4.557561 5.810877 2.506023 0.000000 4.562498 3.156213 3.702054 3.526744 4.262582 3.340905 4.603750 2.583779 4.994080 3.916078 5.900137 4.110460 1.511737 6.853274 6.857793 0.000000 5.925306 4.195179 1.341187 2.206098 1.329517 3.578138 4.894433 3.650711 5.093778 4.818557 5.585348 2.530940 4.473709 5.630205 7.079468 4.125731 0.000000 4.027653 3.199263 4.246138 3.627821 4.779776 3.927456 5.161663 3.635771 5.873297 4.981230 6.264232 4.705324 2.542743 7.374422 7.114822 1.398589 4.862496 0.000000 4.024811 4.213194 3.744793 3.662598 3.596728 4.133373 5.496930 3.212813 5.661669 4.510945 6.787884 4.502848 2.524109 7.520455 7.896136 1.400024 3.693241 2.400377 0.000000 2.734225 4.255180 4.754341 3.855529 4.735166 5.037878 6.382204 4.821676 7.124998 6.247324 7.378932 5.527663 3.829117 8.417065 8.302445 2.436374 5.185939 1.394698 2.786258 0.000000 2.733052 5.070973 4.312163 3.893955 3.529200 5.202968 6.659655 4.507666 6.949664 5.874070 7.834368 5.357669 3.814495 8.548712 8.988524 2.435505 4.102154 2.785975 1.392018 2.425045 0.000000 4.296298 4.112861 2.101225 1.323470 1.359587 4.225048 5.723127 4.509974 6.352623 5.979029 6.336129 3.507067 4.766208 6.726875 7.729804 3.854469 2.101670 3.993749 3.524535 3.838251 3.348689 0.000000 1.770938 5.065098 4.764017 3.965522 4.134003 5.564944 7.021409 5.154355 7.572480 6.602135 8.075130 5.796522 4.303392 8.935660 9.147782 2.791755 4.826911 2.395137 2.394492 1.389089 1.390390 3.500613 0.000000 8.693344 2.412981 4.578746 5.044545 6.604961 2.086336 1.098034 2.728156 2.122132 2.587152 2.137569 3.422504 3.342533 3.460503 2.504182 4.505014 5.645393 4.915648 5.595646 6.218079 6.773664 6.223932 7.017847 0.000000 6.559088 3.208784 2.612702 3.483518 3.760292 2.187766 3.252982 1.092635 3.046589 2.169138 4.569717 2.517097 2.144766 5.024251 5.773452 2.711000 2.840834 3.918626 2.832675 4.892695 4.066285 4.003861 4.929708 3.724961 0.000000 10.249429 4.471896 5.482341 6.420587 7.377898 3.405281 2.195686 3.421015 1.092234 2.201926 2.956895 4.208125 4.496357 3.277418 3.232721 5.872752 6.173916 6.714800 6.603355 8.019474 7.924830 7.434676 8.532910 2.467132 4.059848 0.000000 9.488152 4.147022 4.184244 5.330911 5.986119 2.779989 2.175446 2.894537 1.094082 2.176155 2.901791 2.972613 4.350767 2.730190 3.890762 5.462213 4.703557 6.416545 5.915380 7.567289 7.143459 6.229598 7.864624 3.046720 3.112770 1.763051 0.000000 8.634504 4.565982 4.724794 5.711116 6.000288 3.363594 3.362921 2.205284 2.207522 1.092363 4.741050 4.061794 3.115354 5.071141 5.530946 4.362367 4.946260 5.588799 4.661276 6.774052 6.021977 6.337544 6.935491 3.661479 2.345575 2.718450 2.458234 0.000000 8.598779 3.891808 5.148964 5.841953 6.690849 3.086775 2.789924 2.176023 2.155289 1.095169 4.251657 4.337026 2.542620 5.060307 4.694643 4.046582 5.738134 4.992763 4.830775 6.336570 6.206195 6.676109 6.831075 2.537496 2.990344 2.417623 3.049981 1.761640 0.000000 9.110951 2.746637 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3.353423 1.078332 3.158428 6.992630 4.920977 8.381508 7.253718 7.264533 7.491091 6.581807 5.191434 4.757330 5.940303 6.161892 3.797869 6.971297 8.458419 8.199104 9.193063 8.477360 9.083194 4.172603 4.810943 4.501253 4.007303 3.638297 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:5.474,-.0434,-.7285;-1.0777,-.4963,-1.3698;-.1658,1.848,.1917;.7228,1.7102,-.8336;1.7226,2.6699,.9481;-1.6713,-.1329,-.1124;-3.1526,-.5867,-.168;-1.081,-.9026,1.1335;-3.5352,-.7601,1.3054;-2.3128,-1.4856,1.8786;-4.124,.2017,-1.0783;-1.5487,1.3916,.0725;-.0657,-2.0127,.7973;-4.8365,1.3762,-.3895;-5.1742,-.7521,-1.6687;1.3151,-1.5383,.4052;.4525,2.4087,1.2415;1.8267,-1.7453,-.8799;2.1251,-.8826,1.3402;3.099,-1.2991,-1.2369;3.4005,-.4343,1.0086;1.8382,2.2099,-.326;3.8676,-.6422,-.2844;-3.0782,-1.5976,-.5902;-.5829,-.1804,1.7848;-4.463,-1.3221,1.4329;-3.6708,.2124,1.7879;-2.2161,-1.384,2.9619;-2.3957,-2.5552,1.6583;-3.5365,.5999,-1.9143;-2.0563,1.7073,.9823;-1.9903,1.9065,-.7798;-.478,-2.6518,.0131;.031,-2.6348,1.6939;-.2272,-.0367,-1.4564;-4.1484,2.085,.074;-5.5155,1.0157,.3894;-5.4365,1.9278,-1.1197;-5.757,-1.2273,-.8719;-4.7043,-1.5441,-2.2594;-5.8728,-.215,-2.3177;-.0517,2.6165,2.172;1.2212,-2.2529,-1.6221;1.7536,-.7111,2.3448;3.4781,-1.4557,-2.239;4.0133,.0787,1.7388;2.7532,2.2493,-.8952; 0.5078781 0.1420842 0.1316306 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.80D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 671 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39781920755 -1400.39781921 1 1.395102822221e+03 -7.668347659488e+03 2.678123580682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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. 14546 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 820000000 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= 2.50D+02 6.12D+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= 3.85D+01 1.01D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 2.39D-01 3.59D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.21D-03 2.31D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 3.60D-06 1.81D-04. 119 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 7.46D-09 9.08D-06. 32 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 9.97D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.00D-14 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 859 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.598 40.120 293.925 -16.152 19.005 345.365 401.761 44.164 299.232 -16.697 26.205 368.184 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155938.900S 2021-07-22T05:25:49.000 -101.55548 -19.12148 -14.40644 -14.34742 -14.31442 -10.24232 -10.23514 -10.23157 -10.22552 -10.21370 -10.18409 -10.18324 -10.18321 -10.17727 -10.17686 -10.16947 -10.16634 -10.16548 -10.16414 -10.15590 -10.15441 -10.14748 -10.14689 -9.47013 -7.23446 -7.22510 -7.22479 -1.08943 -1.02616 -0.91224 -0.89250 -0.85598 -0.84503 -0.83569 -0.79123 -0.76367 -0.75713 -0.74485 -0.71218 -0.68487 -0.67435 -0.64836 -0.63572 -0.62019 -0.60620 -0.59307 -0.58455 -0.56798 -0.54689 -0.53097 -0.51154 -0.49918 -0.48878 -0.48267 -0.46842 -0.46041 -0.45798 -0.44982 -0.44052 -0.43530 -0.43146 -0.42470 -0.42399 -0.41547 -0.40252 -0.40023 -0.38768 -0.38259 -0.38001 -0.36935 -0.36836 -0.36268 -0.35849 -0.34748 -0.34371 -0.33354 -0.33079 -0.32313 -0.32094 -0.31910 -0.31213 -0.31079 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0.34195 0.34382 0.34828 0.35224 0.35641 0.36219 0.36562 0.36962 0.37742 0.38044 0.38428 0.39021 0.39490 0.39662 0.40525 0.40789 0.41771 0.42252 0.42627 0.43310 0.43860 0.44744 0.44852 0.45106 0.45681 0.46049 0.46714 0.47012 0.47331 0.48111 0.50109 0.50861 0.50983 0.51579 0.52179 0.53134 0.54253 0.54655 0.54780 0.55339 0.56285 0.57086 0.57773 0.57941 0.58532 0.59582 0.59690 0.59885 0.60586 0.61121 0.61872 0.62113 0.63097 0.63665 0.64073 0.64492 0.64964 0.65476 0.66060 0.66355 0.66842 0.67465 0.68108 0.68370 0.69029 0.69379 0.70309 0.70773 0.70974 0.71092 0.71665 0.71909 0.72239 0.72699 0.73470 0.73723 0.73842 0.74225 0.74711 0.74895 0.75371 0.75406 0.76128 0.76540 0.76923 0.77323 0.77639 0.78165 0.78408 0.78867 0.79309 0.80000 0.80119 0.80701 0.80999 0.81843 0.83214 0.83888 0.84241 0.84480 0.85039 0.85583 0.86031 0.86562 0.86882 0.87342 0.88128 0.88604 0.89074 0.90250 0.91005 0.91586 0.92702 0.93628 0.94189 0.94667 0.95809 0.96026 0.96609 0.97648 0.98292 0.99346 1.00143 1.01060 1.01260 1.02464 1.03206 1.04863 1.05877 1.06919 1.08391 1.08658 1.10147 1.10974 1.12530 1.12917 1.13863 1.14773 1.15772 1.17270 1.17798 1.18497 1.19352 1.19731 1.20484 1.20833 1.21536 1.23456 1.24980 1.25360 1.26063 1.28539 1.29269 1.30073 1.31084 1.32260 1.32605 1.34886 1.35884 1.36787 1.38103 1.38526 1.40659 1.41071 1.42336 1.43632 1.44645 1.45955 1.46142 1.46787 1.48034 1.48754 1.49518 1.50687 1.51848 1.52215 1.53782 1.54142 1.54803 1.55787 1.56051 1.56532 1.56957 1.58244 1.58698 1.59671 1.59867 1.60407 1.60910 1.61131 1.61955 1.62821 1.63187 1.63368 1.64416 1.64720 1.65326 1.65955 1.67218 1.68203 1.68903 1.69451 1.70777 1.71054 1.71384 1.71676 1.72730 1.73008 1.73555 1.75120 1.75656 1.76118 1.77201 1.77539 1.78411 1.79107 1.79647 1.80676 1.81131 1.82397 1.83157 1.83729 1.84075 1.84861 1.85258 1.86642 1.87589 1.88744 1.88830 1.89498 1.89844 1.90909 1.91325 1.93018 1.93681 1.94255 1.95565 1.96766 1.97256 1.97828 1.99294 1.99465 1.99567 2.00791 2.01370 2.02230 2.03678 2.04239 2.04866 2.07004 2.08418 2.08779 2.08937 2.09665 2.11429 2.12259 2.13490 2.15109 2.16312 2.17549 2.19020 2.19863 2.20066 2.21153 2.21756 2.23221 2.24682 2.26448 2.26875 2.27546 2.28076 2.29669 2.30621 2.31439 2.32285 2.33286 2.34566 2.35772 2.36542 2.37763 2.38007 2.41033 2.42050 2.42363 2.42709 2.43642 2.43889 2.45061 2.45925 2.46893 2.47844 2.48609 2.49318 2.50434 2.52058 2.53196 2.53393 2.55169 2.56495 2.56558 2.57104 2.58144 2.58853 2.60777 2.61184 2.62124 2.63036 2.63448 2.64398 2.65063 2.65437 2.65806 2.66674 2.69036 2.69351 2.71073 2.71765 2.73018 2.73766 2.74642 2.74717 2.76366 2.76786 2.77383 2.77449 2.78681 2.79181 2.80298 2.80553 2.81950 2.82794 2.83204 2.84924 2.85763 2.87111 2.87519 2.88876 2.90033 2.90504 2.91302 2.92024 2.93046 2.93742 2.95010 2.96315 2.96576 2.97448 2.98817 2.99728 3.00059 3.01301 3.02421 3.05587 3.05825 3.07190 3.09324 3.11260 3.11668 3.13217 3.15210 3.15708 3.16377 3.18056 3.18872 3.19603 3.20953 3.21532 3.25139 3.26003 3.26876 3.31791 3.36074 3.37038 3.39003 3.43879 3.44710 3.51719 3.52431 3.53900 3.57418 3.58712 3.60649 3.62377 3.68720 3.70597 3.71249 3.72686 3.79994 3.80698 3.82485 3.83433 3.83784 3.84912 3.85410 3.87549 3.89159 3.91660 3.94668 3.96480 3.97828 3.99900 4.04347 4.07437 4.11939 4.16276 4.16671 4.17124 4.19304 4.21923 4.27955 4.30122 4.36122 4.40167 4.42555 4.44147 4.49163 4.68360 4.82334 4.84327 5.10279 5.25286 5.43733 5.47513 5.72306 9.78956 23.61561 23.77683 23.85541 23.87359 23.90109 23.92795 23.94672 23.95877 23.96167 23.97003 23.97795 23.99317 24.00264 24.01493 24.02022 24.08292 24.10434 24.18174 25.91274 26.15258 26.69684 35.50689 35.54416 35.68661 49.99953 215.78396 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 0.287508 -0.325653 0.083618 -0.126969 -0.160494 0.104269 0.484696 0.273421 -0.410325 -0.513908 0.185105 -0.761024 -0.855058 -0.621107 -0.621655 0.857830 -0.113306 -0.068098 -0.962167 -0.913507 -0.981646 -0.140402 1.116998 0.160996 0.150636 0.165497 0.171520 0.161312 0.161209 0.154480 0.211291 0.223058 0.172067 0.177214 0.292407 0.153089 0.151984 0.148914 0.150034 0.149348 0.146169 0.193354 0.161296 0.170783 0.179772 0.180367 0.195077 -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 0.287508 -0.033246 0.083618 -0.126969 -0.160494 0.104269 0.645692 0.424057 -0.073307 -0.191387 0.339585 -0.326674 -0.505778 -0.167119 -0.176105 0.857830 0.080048 0.093198 -0.791384 -0.733735 -0.801279 0.054675 1.116998 0.00000 -2.58890593e+00 -1.73997555e-01 1.51092351e+00 4.00597742e+02 4.01197821e+01 2.93925444e+02 -1.61515407e+01 1.90053379e+01 3.45364796e+02 -12.4564 -6.0482 -0.0017 -0.0010 0.0011 4.4814 24.7822 38.0365 51.0392 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 24.6735 37.8857 50.9885 71.0406 77.7492 84.1083 97.3216 109.8942 130.2893 145.7417 172.3285 210.4465 224.1776 238.5489 246.9749 269.1079 281.4892 284.4268 310.5114 318.3378 327.3415 359.2781 390.7787 417.2269 418.8831 432.9487 446.5728 483.9892 521.1539 534.8818 547.6509 580.5059 591.1008 613.7790 643.5487 653.5485 662.1472 687.2553 708.3584 737.6867 774.1222 818.6448 829.2192 835.0975 847.0668 877.2263 884.6418 897.2660 911.8393 913.8063 935.0763 938.4618 955.3857 959.8107 967.9912 972.9429 983.8433 986.0079 1009.4645 1025.4118 1028.9949 1048.9268 1055.8603 1081.6236 1091.5271 1098.5094 1123.9301 1127.4042 1135.3076 1139.7654 1173.0962 1187.9636 1199.3706 1200.8695 1215.2297 1218.3710 1224.8977 1237.2976 1244.9831 1294.0828 1299.0368 1306.6020 1318.9757 1328.7536 1333.1226 1339.3017 1340.1556 1346.2601 1354.0616 1370.6091 1377.3593 1379.6910 1391.4573 1395.6702 1401.6071 1418.3114 1424.2444 1432.0969 1469.5982 1476.5898 1480.6866 1482.2406 1484.6436 1489.4316 1495.7988 1499.2593 1505.3505 1514.5344 1539.3434 1611.3077 1626.7801 2996.6317 3009.5244 3010.9213 3021.3588 3025.0172 3026.7827 3038.5711 3049.1484 3071.0283 3075.8088 3078.6764 3079.2934 3081.8960 3085.3953 3089.1811 3109.6393 3150.3432 3170.1831 3177.3429 3199.5803 3200.8070 3264.8663 3268.4865 3667.4144 6.0168 8.3155 3.9412 3.2479 5.9025 4.4867 4.4125 4.3464 6.1179 3.7396 3.8377 2.8355 4.3280 1.3517 2.3415 1.6576 2.9374 3.3726 2.5892 3.6785 4.1822 3.6444 2.3940 3.5634 3.1155 2.5606 2.6102 2.8162 1.7815 1.8863 2.4654 2.7082 2.8168 3.0278 6.9207 3.8812 4.8006 3.4370 3.7497 3.1942 3.9224 2.7399 2.4614 1.2752 2.1518 1.9212 1.4697 1.9643 1.9772 1.4855 1.3136 6.8829 1.7582 1.5872 1.4969 1.7770 1.3656 2.0023 2.3111 4.2644 4.7966 2.2219 1.9932 2.7996 2.8747 2.4914 2.8925 1.8389 1.6563 1.9791 1.8608 1.6141 1.6218 1.2445 1.7054 1.7231 2.2131 2.2866 1.7544 2.5711 1.3329 1.3209 2.2843 1.7203 1.5139 1.6919 1.5051 1.4544 1.3370 1.4010 1.4468 1.5702 1.4783 1.2550 1.3333 1.2944 1.4504 2.3941 1.1120 1.0551 1.1020 1.0982 1.0890 2.1455 1.0845 1.1814 1.1448 2.3159 3.1568 6.5931 5.8191 1.0816 1.0829 1.0360 1.0663 1.0398 1.0651 1.0626 1.0849 1.1016 1.0970 1.1011 1.1023 1.0973 1.1001 1.0648 1.0959 1.1074 1.0897 1.0896 1.0943 1.0949 1.0962 1.0999 1.0676 0.0022 0.0070 0.0060 0.0097 0.0210 0.0187 0.0246 0.0309 0.0612 0.0468 0.0671 0.0740 0.1282 0.0453 0.0841 0.0707 0.1371 0.1608 0.1471 0.2196 0.2640 0.2772 0.2154 0.3655 0.3221 0.2828 0.3067 0.3887 0.2851 0.3180 0.4357 0.5377 0.5799 0.6721 1.6887 0.9767 1.2401 0.9565 1.1086 1.0241 1.3849 1.0819 0.9972 0.5240 0.9097 0.8711 0.6777 0.9317 0.9686 0.7308 0.6767 3.5716 0.9455 0.8615 0.8264 0.9911 0.7788 1.1469 1.3876 2.6418 2.9923 1.4403 1.3092 1.9297 2.0180 1.7714 2.1528 1.3771 1.2578 1.5148 1.5088 1.3421 1.3745 1.0574 1.4839 1.5070 1.9564 2.0624 1.6022 2.5369 1.3253 1.3286 2.3414 1.7896 1.5852 1.7881 1.5926 1.5530 1.4443 1.5507 1.6172 1.7611 1.6864 1.4403 1.5433 1.5341 1.7334 2.8930 1.4150 1.3554 1.4235 1.4216 1.4143 2.8043 1.4296 1.5646 1.5285 3.1298 4.4072 10.0855 9.0733 5.7223 5.7787 5.5337 5.7351 5.6059 5.7494 5.7805 5.9429 6.1215 6.1150 6.1490 6.1585 6.1409 6.1705 5.9868 6.2437 6.4754 6.4525 6.4808 6.6004 6.6094 6.8847 6.9233 8.4604 0.1119 0.2450 0.3556 1.3189 0.2245 0.8395 1.8371 3.3531 1.1738 0.5126 2.2709 0.2915 1.6044 0.6786 4.4656 0.2585 5.4685 0.6055 1.9666 1.7679 2.6476 6.0640 2.2572 11.8575 11.2904 3.4122 7.7393 4.8669 186.9805 82.2089 3.7088 29.9535 10.4739 27.3602 0.1090 27.9526 25.0451 49.3731 10.2748 4.4852 21.8380 37.4893 9.4168 0.4809 48.6948 14.4890 20.2987 3.2141 11.1611 11.1673 4.0577 10.8952 25.3895 10.7454 0.5580 8.0259 0.0063 4.3563 3.4235 56.9805 23.8889 28.8491 10.5884 18.6846 51.8927 69.7727 3.1427 7.9682 15.7058 99.2450 2.4479 1.6624 7.7060 4.9617 35.4295 9.6414 6.0201 30.6346 19.1396 60.5887 5.3289 6.7152 0.5187 9.5448 4.3157 16.1975 17.0884 1.5927 5.1683 22.2486 6.8052 28.1873 12.5249 11.4321 1.4044 20.9987 47.1618 8.9692 9.7618 0.6317 25.8113 4.4425 9.5407 4.1576 17.2077 5.1708 4.1882 119.8264 113.1533 2.4769 1.8968 36.6138 43.8323 54.2738 3.0834 34.1608 112.3068 69.2857 15.2268 21.0291 63.2429 123.8064 81.2936 37.3420 142.0073 25.2361 52.3967 7.2734 11.7716 10.0810 5.6374 0.4885 0.5114 5.8518 367.1992 0.06 0.06 0.17 -0.09 -0.03 -0.06 0.02 -0.06 -0.08 -0.03 -0.07 -0.12 0.06 -0.06 -0.18 -0.04 -0.02 -0.03 -0.05 0.01 0.02 -0.01 -0.05 -0.06 0.01 -0.04 0.03 0.01 -0.09 -0.06 -0.08 0.07 0.09 0.00 -0.03 -0.03 0.01 -0.02 -0.10 -0.01 0.07 0.17 -0.14 0.12 0.12 0.02 0.01 -0.04 0.07 -0.05 -0.12 0.06 0.06 -0.03 -0.02 -0.02 0.01 0.08 0.08 0.03 -0.01 -0.00 0.08 -0.00 -0.08 -0.18 0.04 0.05 0.09 -0.10 0.03 -0.03 -0.02 -0.06 -0.05 -0.00 -0.02 0.04 0.06 -0.05 0.07 0.05 -0.17 -0.06 -0.01 -0.08 -0.14 -0.11 0.08 0.07 0.05 -0.03 -0.00 -0.02 -0.01 -0.00 0.03 0.01 -0.14 0.00 -0.06 -0.13 -0.08 -0.04 -0.08 0.03 0.03 0.15 0.02 0.06 0.20 -0.04 0.10 0.22 -0.11 0.11 0.14 -0.20 0.12 0.07 -0.16 0.16 0.18 0.11 -0.04 -0.10 0.09 0.09 -0.07 -0.06 -0.06 0.00 0.11 0.12 0.04 -0.04 -0.03 0.12 -0.03 -0.09 -0.22 -0.20 0.24 -0.08 0.05 -0.11 0.04 0.12 -0.11 0.01 0.09 -0.08 -0.02 0.11 -0.06 -0.05 0.04 -0.06 0.03 0.02 0.01 -0.02 -0.03 -0.08 0.05 -0.03 0.00 -0.03 -0.07 -0.06 -0.01 0.08 0.08 -0.03 0.10 -0.07 0.02 -0.02 -0.09 0.10 0.12 0.09 -0.02 0.06 0.14 -0.08 -0.03 -0.08 0.09 0.13 -0.09 -0.01 -0.03 -0.12 0.09 -0.06 0.00 0.05 -0.07 -0.04 0.05 -0.09 0.08 0.01 0.09 -0.05 -0.05 -0.11 0.07 0.00 -0.02 0.01 -0.03 -0.06 -0.08 0.08 -0.06 0.05 -0.06 0.01 0.00 -0.01 -0.11 -0.10 -0.00 -0.10 -0.05 -0.05 0.13 0.07 0.00 0.11 -0.05 0.02 0.12 -0.06 0.02 -0.01 -0.12 0.12 -0.03 -0.05 0.13 0.07 -0.14 0.05 0.14 0.05 0.02 0.07 0.11 -0.05 0.17 0.14 -0.03 0.01 0.15 -0.12 0.04 0.13 -0.09 0.10 0.19 -0.09 0.15 -0.11 0.00 -0.01 -0.19 0.13 -0.05 0.03 0.05 -0.08 -0.06 0.05 -0.12 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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:5.3421,.1162,-.6599;-1.2057,.0091,-1.4698;-.2874,1.656,.8129;.6122,1.8678,-.1898;1.6004,2.1381,1.8216;-1.8109,-.0755,-.1689;-3.2964,-.4603,-.3896;-1.2448,-1.2368,.7388;-3.6991,-1.1264,.93;-2.4922,-2.0232,1.2268;-4.2475,.6082,-.9789;-1.6737,1.2893,.5324;-.2377,-2.1772,.0477;-4.9555,1.4828,.0678;-5.3007,-.0674,-1.8708;1.153,-1.6169,-.1454;.3239,1.8103,1.9966;1.6783,-1.3747,-1.4188;1.9585,-1.3367,.9649;2.9598,-.8515,-1.5896;3.2429,-.8202,.8187;1.7268,2.1449,.4679;3.7237,-.5754,-.4627;-3.2279,-1.264,-1.1345;-.7469,-.7915,1.6035;-4.6347,-1.6842,.8482;-3.83,-.3786,1.7178;-2.4079,-2.3035,2.2792;-2.5842,-2.9495,.6498;-3.6453,1.262,-1.6212;-2.1891,1.2786,1.4912;-2.0989,2.0733,-.0929;-.6473,-2.4999,-.9123;-.1591,-3.0721,.6747;-.3492,.4578,-1.3854;-4.2654,1.9776,.753;-5.6481,.8854,.6687;-5.5402,2.2615,-.4315;-5.8987,-.7799,-1.292;-4.8323,-.6133,-2.6951;-5.9852,.6711,-2.2997;-.1895,1.6912,2.9376;1.0765,-1.5857,-2.2954;1.5765,-1.5173,1.9639;3.3497,-.6578,-2.581;3.8522,-.6001,1.686;2.6492,2.3651,-.0454; Gaussian 16 22-Jul-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:5.3421,.1162,-.6599;-1.2057,.0091,-1.4698;-.2874,1.656,.8129;.6122,1.8678,-.1898;1.6004,2.1381,1.8216;-1.8109,-.0755,-.1689;-3.2964,-.4603,-.3896;-1.2448,-1.2368,.7388;-3.6991,-1.1264,.93;-2.4922,-2.0232,1.2268;-4.2475,.6082,-.9789;-1.6737,1.2893,.5324;-.2377,-2.1772,.0477;-4.9555,1.4828,.0678;-5.3007,-.0674,-1.8708;1.153,-1.6169,-.1454;.3239,1.8103,1.9966;1.6783,-1.3747,-1.4188;1.9585,-1.3367,.9649;2.9598,-.8515,-1.5896;3.2429,-.8202,.8187;1.7268,2.1449,.4679;3.7237,-.5754,-.4627;-3.2279,-1.264,-1.1345;-.7469,-.7915,1.6035;-4.6347,-1.6842,.8482;-3.83,-.3786,1.7178;-2.4079,-2.3035,2.2792;-2.5842,-2.9495,.6498;-3.6453,1.262,-1.6212;-2.1891,1.2786,1.4912;-2.0989,2.0733,-.0929;-.6473,-2.4999,-.9123;-.1591,-3.0721,.6747;-.3492,.4578,-1.3854;-4.2654,1.9776,.753;-5.6481,.8854,.6687;-5.5402,2.2615,-.4315;-5.8987,-.7799,-1.292;-4.8323,-.6133,-2.6951;-5.9852,.6711,-2.2997;-.1895,1.6912,2.9376;1.0765,-1.5857,-2.2954;1.5765,-1.5173,1.9639;3.3497,-.6578,-2.581;3.8522,-.6001,1.686;2.6492,2.3651,-.0454; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF6/op #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_RSS CONF6 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 2194.7801297144 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 -0.0633957844 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.598557 0.000000 6.019259 2.960686 0.000000 5.065635 2.897915 1.363690 0.000000 4.924022 4.820771 2.194077 2.257270 0.000000 7.172385 1.437213 2.506557 3.106205 4.527616 0.000000 8.661862 2.399566 3.870132 4.553790 5.968179 1.550249 0.000000 6.868315 2.536111 3.048002 3.734937 4.545076 1.579017 2.466838 0.000000 9.263666 3.642207 4.403988 5.367258 6.287865 2.424374 1.532107 2.464271 0.000000 8.337392 3.613418 4.309119 5.175343 5.866820 2.491139 2.387895 1.553217 1.532652 0.000000 9.607477 3.138820 4.471039 5.081945 6.661926 2.657135 1.547143 3.920598 2.636989 3.856234 0.000000 7.212408 2.422073 1.461104 2.466133 3.619708 1.540536 2.558122 2.570558 3.177429 3.482025 3.061424 0.000000 6.074058 2.831919 3.909143 4.140184 5.014735 2.634244 3.534744 1.541516 3.723488 2.548882 4.989076 3.783335 0.000000 10.413280 4.312329 4.730283 5.586937 6.817980 3.517433 2.595621 4.649274 3.021543 4.438794 1.536751 3.320140 5.971033 0.000000 10.713066 4.115336 5.941814 6.444693 8.131655 3.882691 2.523082 4.962720 3.395773 4.616082 1.536630 4.557561 5.810877 2.506023 0.000000 4.562498 3.156213 3.702054 3.526744 4.262582 3.340905 4.603750 2.583779 4.994080 3.916078 5.900137 4.110460 1.511737 6.853274 6.857793 0.000000 5.925306 4.195179 1.341187 2.206098 1.329517 3.578138 4.894433 3.650711 5.093778 4.818557 5.585348 2.530940 4.473709 5.630205 7.079468 4.125731 0.000000 4.027653 3.199263 4.246138 3.627821 4.779776 3.927456 5.161663 3.635771 5.873297 4.981230 6.264232 4.705324 2.542743 7.374422 7.114822 1.398589 4.862496 0.000000 4.024811 4.213194 3.744793 3.662598 3.596728 4.133373 5.496930 3.212813 5.661669 4.510945 6.787884 4.502848 2.524109 7.520455 7.896136 1.400024 3.693241 2.400377 0.000000 2.734225 4.255180 4.754341 3.855529 4.735166 5.037878 6.382204 4.821676 7.124998 6.247324 7.378932 5.527663 3.829117 8.417065 8.302445 2.436374 5.185939 1.394698 2.786258 0.000000 2.733052 5.070973 4.312163 3.893955 3.529200 5.202968 6.659655 4.507666 6.949664 5.874070 7.834368 5.357669 3.814495 8.548712 8.988524 2.435505 4.102154 2.785975 1.392018 2.425045 0.000000 4.296298 4.112861 2.101225 1.323470 1.359587 4.225048 5.723127 4.509974 6.352623 5.979029 6.336129 3.507067 4.766208 6.726875 7.729804 3.854469 2.101670 3.993749 3.524535 3.838251 3.348689 0.000000 1.770938 5.065098 4.764017 3.965522 4.134003 5.564944 7.021409 5.154355 7.572480 6.602135 8.075130 5.796522 4.303392 8.935660 9.147782 2.791755 4.826911 2.395137 2.394492 1.389089 1.390390 3.500613 0.000000 8.693344 2.412981 4.578746 5.044545 6.604961 2.086336 1.098034 2.728156 2.122132 2.587152 2.137569 3.422504 3.342533 3.460503 2.504182 4.505014 5.645393 4.915648 5.595646 6.218079 6.773664 6.223932 7.017847 0.000000 6.559088 3.208784 2.612702 3.483518 3.760292 2.187766 3.252982 1.092635 3.046589 2.169138 4.569717 2.517097 2.144766 5.024251 5.773452 2.711000 2.840834 3.918626 2.832675 4.892695 4.066285 4.003861 4.929708 3.724961 0.000000 10.249429 4.471896 5.482341 6.420587 7.377898 3.405281 2.195686 3.421015 1.092234 2.201926 2.956895 4.208125 4.496357 3.277418 3.232721 5.872752 6.173916 6.714800 6.603355 8.019474 7.924830 7.434676 8.532910 2.467132 4.059848 0.000000 9.488152 4.147022 4.184244 5.330911 5.986119 2.779989 2.175446 2.894537 1.094082 2.176155 2.901791 2.972613 4.350767 2.730190 3.890762 5.462213 4.703557 6.416545 5.915380 7.567289 7.143459 6.229598 7.864624 3.046720 3.112770 1.763051 0.000000 8.634504 4.565982 4.724794 5.711116 6.000288 3.363594 3.362921 2.205284 2.207522 1.092363 4.741050 4.061794 3.115354 5.071141 5.530946 4.362367 4.946260 5.588799 4.661276 6.774052 6.021977 6.337544 6.935491 3.661479 2.345575 2.718450 2.458234 0.000000 8.598779 3.891808 5.148964 5.841953 6.690849 3.086775 2.789924 2.176023 2.155289 1.095169 4.251657 4.337026 2.542620 5.060307 4.694643 4.046582 5.738134 4.992763 4.830775 6.336570 6.206195 6.676109 6.831075 2.537496 2.990344 2.417623 3.049981 1.761640 0.000000 9.110951 2.746637 4.165890 4.532341 6.335392 2.694927 2.145869 4.192378 3.495134 4.498098 1.096613 2.919877 5.121004 2.148897 2.137798 5.787034 5.398423 5.944224 6.696497 6.935043 7.598356 5.831173 7.682462 2.606133 4.797481 3.969435 3.724817 5.427397 4.900998 0.000000 7.918180 3.368407 2.054016 3.319743 3.899799 2.175493 2.790549 2.790225 2.894696 3.326214 3.284498 1.088633 4.223123 3.117788 4.774631 4.715173 2.617878 5.519563 4.931508 6.367123 5.862090 4.139078 6.497490 3.799831 2.525488 3.895150 2.343073 3.674255 4.329075 3.436219 0.000000 7.714974 2.637157 2.067866 2.720686 4.165880 2.169364 2.817980 3.518312 3.720933 4.321768 2.747339 1.089296 4.642325 2.921345 4.242076 4.918962 3.210168 5.283456 5.404631 6.032055 6.143179 3.867262 6.407519 3.673909 3.593458 4.629711 3.505262 4.987855 5.100561 2.320569 1.774570 0.000000 6.540677 2.630221 4.514113 4.602793 5.834188 2.790081 3.383914 2.163004 3.820260 2.864699 4.756716 4.183144 1.092427 5.948333 5.337657 2.146859 5.289889 2.632700 3.415716 4.023349 4.577249 5.395919 4.797058 2.869862 3.042641 4.434383 4.641890 3.650179 2.528569 4.862350 4.736194 4.867596 0.000000 6.496905 3.897224 4.731858 5.074003 5.617638 3.524209 4.218605 2.133316 4.047544 2.616899 5.744045 4.619082 1.095560 6.642309 6.476443 2.124155 5.081211 3.261928 2.753244 4.448158 4.082343 5.551315 4.754367 3.994954 2.531649 4.689014 4.671029 2.867401 2.428265 6.017378 4.869955 5.552280 1.756220 0.000000 5.747465 0.970607 2.504401 2.083751 4.112101 1.975097 3.243538 2.861195 4.369613 4.191851 3.922350 2.474660 3.001576 4.937653 5.002958 2.845823 3.704124 2.733108 3.750930 3.564423 4.403885 3.254359 4.302017 3.363720 3.263810 5.286076 4.737709 5.029175 4.554892 3.400979 3.512054 2.709704 3.010133 4.091541 0.000000 9.887593 4.263452 3.991375 4.969118 5.964501 3.330085 2.861415 4.410986 3.160196 4.401707 2.207937 2.690596 5.829428 1.091139 3.483972 6.564073 4.757730 7.161164 7.054525 8.105229 8.012875 6.001274 8.474783 3.891961 4.557550 3.681558 2.583005 4.909921 5.207037 2.556002 2.311810 2.327684 5.992654 6.509001 4.713761 0.000000 11.096906 5.007565 5.417700 6.394857 7.445789 4.043395 2.908880 4.888588 2.813239 4.327988 2.180165 3.997216 6.248046 1.094393 2.734455 7.292479 6.187385 7.946216 7.930098 9.067134 9.054373 7.484372 9.552268 3.705306 5.263876 2.768045 2.450304 4.823091 4.908628 3.065364 3.577141 3.819392 6.242448 6.766918 5.699231 1.764064 0.000000 11.094035 4.993836 5.431959 6.169713 7.488624 4.408809 3.527665 5.662000 4.089140 5.513497 2.168854 4.101697 6.931651 1.094328 2.748160 7.740983 6.362893 8.142668 8.433675 9.125845 9.391575 7.323311 9.688586 4.274372 6.036365 4.245675 3.809752 6.164274 6.087804 2.450462 3.986541 3.462954 6.844141 7.656803 5.577611 1.763155 1.765117 0.000000 11.294174 4.762210 6.469206 7.114641 8.628238 4.297410 2.772886 5.098256 3.145729 4.415255 2.179820 5.045887 5.982832 2.803311 1.095595 7.193230 7.499673 7.601404 8.193878 8.863817 9.382194 8.354664 9.660290 2.718945 5.909793 2.644969 3.674199 5.221183 4.411775 3.058750 5.073971 4.900760 5.538953 6.485755 5.686689 3.801806 2.584637 3.181077 0.000000 10.401595 3.878322 6.173472 6.486610 8.327744 3.974903 2.774554 5.005123 3.832625 4.779675 2.186227 4.900393 5.574869 3.470201 1.094071 6.582766 7.380572 6.678115 7.748182 7.873777 8.809010 7.786829 8.842580 2.330915 5.933017 3.706844 4.531416 5.786058 4.658351 2.465652 5.300149 4.632640 4.924653 6.264202 4.791810 4.350142 3.771828 3.726853 1.770219 0.000000 11.458815 4.895977 6.566763 7.029220 8.756627 4.745755 3.486902 5.945122 4.346060 5.647699 2.183587 5.195380 6.830584 2.706267 1.094449 7.799396 7.717538 7.980665 8.819938 9.101421 9.854232 8.325042 9.959507 3.564462 6.694337 4.156968 4.678356 6.527771 5.777133 2.506962 5.399103 4.683937 6.361895 7.536718 5.713704 3.739434 2.995080 2.493446 1.768752 1.770689 0.000000 6.783893 4.825690 2.127318 3.233395 2.156155 3.924419 5.035070 3.810770 4.928212 4.693228 5.742784 2.854737 4.829005 5.567234 7.234539 4.717161 1.078545 5.645119 4.204059 6.072831 4.751694 3.158714 5.658065 5.877745 2.873086 5.959750 4.361791 4.616548 5.701316 5.736649 2.502167 3.602211 5.709412 5.273644 4.498434 4.633314 5.966094 6.348705 7.522754 7.654730 7.877839 0.000000 4.875095 2.904101 4.693645 4.071372 5.575937 3.891005 4.901088 3.836231 5.781105 5.033166 5.906893 4.881163 2.750799 7.168322 6.569248 2.151567 5.524559 1.084031 3.386636 2.141049 3.869971 4.687913 3.374484 4.469754 4.376824 6.519912 6.452662 5.795093 4.892301 5.555117 5.762587 5.321971 2.391717 3.543704 2.652640 7.108146 7.753245 7.877518 7.092953 6.001644 7.413584 6.302851 0.000000 4.871567 4.675556 3.856031 4.126435 3.658281 4.254700 5.513697 3.088539 5.390179 4.165740 6.862713 4.526574 2.720070 7.433868 8.006475 2.153717 3.555720 3.387236 1.084734 3.870941 2.138773 3.958875 3.374379 5.722437 2.460624 6.312772 5.530588 4.073403 4.592288 6.916942 4.713867 5.534615 3.766067 2.663043 4.339050 6.914358 7.723078 8.406203 8.186790 7.974755 8.952473 3.789688 4.289098 0.000000 2.873974 4.736156 5.486418 4.426102 5.500938 5.726160 7.000782 5.697866 7.888774 7.105697 7.866779 6.222449 4.699756 8.976263 8.699573 3.417201 6.016795 2.158281 3.869057 1.082809 3.405270 4.448066 2.152651 6.761928 5.857418 8.749988 8.372902 7.712285 7.134450 7.316838 7.142223 6.583123 4.706783 5.361015 4.044167 8.720670 9.690314 9.600603 9.338585 8.182910 9.433188 6.964158 2.471802 4.953725 0.000000 2.869837 5.992664 4.794628 4.484002 3.547740 5.982174 7.445051 5.223159 7.607278 6.518194 8.611966 5.952772 4.679582 9.194084 9.834134 3.416626 4.284290 3.868519 2.156042 3.404253 1.082553 3.679141 2.152715 7.650029 4.603733 8.596702 7.685409 6.514712 6.929632 8.403333 6.329655 6.762184 5.532240 4.819146 5.310735 8.567935 9.669390 10.044308 10.197087 9.727012 10.689966 4.811624 4.952502 2.469257 4.296911 0.000000 3.561885 4.737067 3.140588 2.101751 2.153381 5.085702 6.591725 5.362098 7.310512 6.878190 7.177906 4.492068 5.382905 7.656507 8.511799 4.255024 3.143979 4.100661 3.898852 3.581572 3.353423 1.078332 3.158428 6.992630 4.920977 8.381508 7.253718 7.264533 7.491091 6.581807 5.191434 4.757330 5.940303 6.161892 3.797869 6.971297 8.458419 8.199104 9.193063 8.477360 9.083194 4.172603 4.810943 4.501253 4.007303 3.638297 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:5.474,-.0434,-.7285;-1.0777,-.4963,-1.3698;-.1658,1.848,.1917;.7228,1.7102,-.8336;1.7226,2.6699,.9481;-1.6713,-.1329,-.1124;-3.1526,-.5867,-.168;-1.081,-.9026,1.1335;-3.5352,-.7601,1.3054;-2.3128,-1.4856,1.8786;-4.124,.2017,-1.0783;-1.5487,1.3916,.0725;-.0657,-2.0127,.7973;-4.8365,1.3762,-.3895;-5.1742,-.7521,-1.6687;1.3151,-1.5383,.4052;.4525,2.4087,1.2415;1.8267,-1.7453,-.8799;2.1251,-.8826,1.3402;3.099,-1.2991,-1.2369;3.4005,-.4343,1.0086;1.8382,2.2099,-.326;3.8676,-.6422,-.2844;-3.0782,-1.5976,-.5902;-.5829,-.1804,1.7848;-4.463,-1.3221,1.4329;-3.6708,.2124,1.7879;-2.2161,-1.384,2.9619;-2.3957,-2.5552,1.6583;-3.5365,.5999,-1.9143;-2.0563,1.7073,.9823;-1.9903,1.9065,-.7798;-.478,-2.6518,.0131;.031,-2.6348,1.6939;-.2272,-.0367,-1.4564;-4.1484,2.085,.074;-5.5155,1.0157,.3894;-5.4365,1.9278,-1.1197;-5.757,-1.2273,-.8719;-4.7043,-1.5441,-2.2594;-5.8728,-.215,-2.3177;-.0517,2.6165,2.172;1.2212,-2.2529,-1.6221;1.7536,-.7111,2.3448;3.4781,-1.4557,-2.239;4.0133,.0787,1.7388;2.7532,2.2493,-.8952; 0.5078781 0.1420842 0.1316306 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.80D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39781920750 -1400.39781921 1 1.395102822997e+03 -7.668347659088e+03 2.678123579506e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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. PT1208S 2021-07-22T05:27:11.000 -101.55548 -19.12148 -14.40644 -14.34742 -14.31442 -10.24232 -10.23514 -10.23157 -10.22552 -10.21370 -10.18409 -10.18324 -10.18321 -10.17727 -10.17686 -10.16947 -10.16634 -10.16548 -10.16414 -10.15590 -10.15441 -10.14748 -10.14689 -9.47013 -7.23446 -7.22510 -7.22479 -1.08943 -1.02616 -0.91224 -0.89250 -0.85598 -0.84503 -0.83569 -0.79123 -0.76367 -0.75713 -0.74485 -0.71218 -0.68487 -0.67435 -0.64836 -0.63572 -0.62019 -0.60620 -0.59307 -0.58455 -0.56798 -0.54689 -0.53097 -0.51154 -0.49918 -0.48878 -0.48267 -0.46842 -0.46041 -0.45798 -0.44982 -0.44052 -0.43530 -0.43146 -0.42470 -0.42399 -0.41547 -0.40252 -0.40023 -0.38768 -0.38259 -0.38001 -0.36935 -0.36836 -0.36268 -0.35849 -0.34748 -0.34371 -0.33354 -0.33079 -0.32313 -0.32094 -0.31910 -0.31213 -0.31079 -0.30427 -0.29808 -0.29470 -0.28038 -0.26860 -0.26314 -0.24167 -0.02403 -0.02007 -0.01021 0.00446 0.00863 0.01203 0.01825 0.01928 0.02549 0.02984 0.03215 0.03554 0.04099 0.04384 0.04841 0.05148 0.05440 0.05650 0.05942 0.06437 0.07069 0.07255 0.07482 0.07574 0.08229 0.08407 0.08922 0.09551 0.09687 0.09911 0.10424 0.10533 0.10746 0.10987 0.11758 0.11885 0.12198 0.12494 0.13115 0.13250 0.13389 0.13567 0.13839 0.14196 0.14370 0.14632 0.15155 0.15391 0.15756 0.15969 0.16047 0.16700 0.16917 0.17267 0.17486 0.17829 0.18012 0.18415 0.18556 0.18623 0.18910 0.19038 0.19300 0.19697 0.20129 0.20236 0.20592 0.20676 0.20718 0.20939 0.21255 0.21525 0.21667 0.22249 0.22376 0.22578 0.22853 0.22949 0.23024 0.23314 0.23421 0.23926 0.24286 0.24430 0.24701 0.25016 0.25337 0.25613 0.25896 0.25929 0.26571 0.26792 0.27032 0.27224 0.27314 0.27522 0.27747 0.28612 0.28693 0.28933 0.29281 0.29476 0.29635 0.30085 0.30256 0.30390 0.30740 0.30852 0.31022 0.31466 0.31958 0.32413 0.32722 0.33178 0.33383 0.33797 0.34195 0.34382 0.34828 0.35224 0.35641 0.36219 0.36562 0.36962 0.37742 0.38044 0.38428 0.39021 0.39490 0.39662 0.40525 0.40789 0.41771 0.42252 0.42627 0.43310 0.43860 0.44744 0.44852 0.45106 0.45681 0.46049 0.46714 0.47012 0.47331 0.48111 0.50109 0.50861 0.50983 0.51579 0.52179 0.53134 0.54253 0.54655 0.54780 0.55339 0.56285 0.57086 0.57773 0.57941 0.58532 0.59582 0.59690 0.59885 0.60586 0.61121 0.61872 0.62113 0.63097 0.63665 0.64073 0.64492 0.64964 0.65476 0.66060 0.66355 0.66842 0.67465 0.68108 0.68370 0.69029 0.69379 0.70309 0.70773 0.70974 0.71092 0.71665 0.71909 0.72239 0.72699 0.73470 0.73723 0.73842 0.74225 0.74711 0.74895 0.75371 0.75406 0.76128 0.76540 0.76923 0.77323 0.77639 0.78165 0.78408 0.78867 0.79309 0.80000 0.80119 0.80701 0.80999 0.81843 0.83214 0.83888 0.84241 0.84480 0.85039 0.85583 0.86031 0.86562 0.86882 0.87342 0.88128 0.88604 0.89074 0.90250 0.91005 0.91586 0.92702 0.93628 0.94189 0.94667 0.95809 0.96026 0.96609 0.97648 0.98292 0.99346 1.00143 1.01060 1.01260 1.02464 1.03206 1.04863 1.05877 1.06919 1.08391 1.08658 1.10147 1.10974 1.12530 1.12917 1.13863 1.14773 1.15772 1.17270 1.17798 1.18497 1.19352 1.19731 1.20484 1.20833 1.21536 1.23456 1.24980 1.25360 1.26063 1.28539 1.29269 1.30073 1.31084 1.32260 1.32605 1.34886 1.35884 1.36787 1.38103 1.38526 1.40659 1.41071 1.42336 1.43632 1.44645 1.45955 1.46142 1.46787 1.48034 1.48754 1.49518 1.50687 1.51848 1.52215 1.53782 1.54142 1.54803 1.55787 1.56051 1.56532 1.56957 1.58244 1.58698 1.59671 1.59867 1.60407 1.60910 1.61131 1.61955 1.62821 1.63187 1.63368 1.64416 1.64720 1.65326 1.65955 1.67218 1.68203 1.68903 1.69451 1.70777 1.71054 1.71384 1.71676 1.72730 1.73008 1.73555 1.75120 1.75656 1.76118 1.77201 1.77539 1.78411 1.79107 1.79647 1.80676 1.81131 1.82397 1.83157 1.83729 1.84075 1.84861 1.85258 1.86642 1.87589 1.88744 1.88830 1.89498 1.89844 1.90909 1.91325 1.93018 1.93681 1.94255 1.95565 1.96766 1.97256 1.97828 1.99294 1.99465 1.99567 2.00791 2.01370 2.02230 2.03678 2.04239 2.04866 2.07004 2.08418 2.08779 2.08937 2.09665 2.11429 2.12259 2.13490 2.15109 2.16312 2.17549 2.19020 2.19863 2.20066 2.21153 2.21756 2.23221 2.24682 2.26448 2.26875 2.27546 2.28076 2.29669 2.30621 2.31439 2.32285 2.33286 2.34566 2.35772 2.36542 2.37763 2.38007 2.41033 2.42050 2.42363 2.42709 2.43642 2.43889 2.45061 2.45925 2.46893 2.47844 2.48609 2.49318 2.50434 2.52058 2.53196 2.53393 2.55169 2.56495 2.56558 2.57104 2.58144 2.58853 2.60777 2.61184 2.62124 2.63036 2.63448 2.64398 2.65063 2.65437 2.65806 2.66674 2.69036 2.69351 2.71073 2.71765 2.73018 2.73766 2.74642 2.74717 2.76366 2.76786 2.77383 2.77449 2.78681 2.79181 2.80298 2.80553 2.81950 2.82794 2.83204 2.84924 2.85763 2.87111 2.87519 2.88876 2.90033 2.90504 2.91302 2.92024 2.93046 2.93742 2.95010 2.96315 2.96576 2.97448 2.98817 2.99728 3.00059 3.01301 3.02421 3.05587 3.05825 3.07190 3.09324 3.11260 3.11668 3.13217 3.15210 3.15708 3.16377 3.18056 3.18872 3.19603 3.20953 3.21532 3.25139 3.26003 3.26876 3.31791 3.36074 3.37038 3.39003 3.43879 3.44710 3.51719 3.52431 3.53900 3.57418 3.58712 3.60649 3.62377 3.68720 3.70597 3.71249 3.72686 3.79994 3.80698 3.82485 3.83433 3.83784 3.84912 3.85410 3.87549 3.89159 3.91660 3.94668 3.96480 3.97828 3.99900 4.04347 4.07437 4.11939 4.16276 4.16671 4.17124 4.19304 4.21923 4.27955 4.30122 4.36122 4.40167 4.42555 4.44147 4.49163 4.68360 4.82334 4.84327 5.10279 5.25286 5.43733 5.47513 5.72306 9.78956 23.61561 23.77683 23.85541 23.87359 23.90109 23.92795 23.94672 23.95877 23.96167 23.97003 23.97795 23.99317 24.00264 24.01493 24.02022 24.08292 24.10434 24.18174 25.91274 26.15258 26.69684 35.50689 35.54416 35.68661 49.99953 215.78396 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 0.287508 -0.325653 0.083618 -0.126969 -0.160494 0.104269 0.484696 0.273421 -0.410325 -0.513908 0.185105 -0.761024 -0.855058 -0.621107 -0.621655 0.857830 -0.113306 -0.068098 -0.962167 -0.913507 -0.981646 -0.140402 1.116998 0.160996 0.150636 0.165497 0.171520 0.161312 0.161209 0.154480 0.211291 0.223058 0.172067 0.177214 0.292407 0.153089 0.151984 0.148914 0.150034 0.149348 0.146169 0.193354 0.161296 0.170783 0.179772 0.180367 0.195077 0.00000 -6.5803 -0.4423 3.8404 7.6318 -161.5816 -151.5963 -143.1701 -7.8880 -7.4523 0.2685 -9.4656 0.5197 8.9459 -7.8880 -7.4523 0.2685 -107.2229 -15.8128 13.2342 -34.8552 7.3457 3.4164 10.9117 0.7095 -8.9229 -5.4231 -9222.7257 -2024.2021 -1146.6873 57.9937 -5.3102 -50.5404 -12.6515 -39.7605 28.9043 -1834.0344 -1624.5380 -507.9958 -42.2802 -67.9540 -42.7068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 PAULAPLA 2021-07-22T00:00:00.000 0 Wavefunction ipconazole_RSS CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3978192 RMSD=4.752e-09 Dipole=-2.6093103,-0.647146,1.3372737 Quadrupole=-7.0263822,1.1086224,5.9177598,-3.4551875,-7.3552106,-1.7999091 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3420805837 0.1161727305 -0.659862072 0 -1.2057109937 0.0091399244 -1.469756287 0 -0.2874437313 1.6559794185 0.8128661293 0 0.6122365944 1.8678226127 -0.189805075 0 1.6004082958 2.1381167096 1.8215933366 0 -1.8109163461 -0.0754749627 -0.1689300997 0 -3.2963513163 -0.4602746482 -0.3895757884 0 -1.2447825542 -1.2368281585 0.7388398467 0 -3.6991425993 -1.1264096543 0.9300356149 0 -2.49218734 -2.0231879435 1.2267989093 0 -4.2474822569 0.6082197616 -0.9789151882 0 -1.6736973203 1.2892733936 0.5324142538 0 -0.2376999986 -2.1772167731 0.0476636009 0 -4.9554616078 1.4827770831 0.0677552626 0 -5.3007457658 -0.0673806554 -1.8707855718 0 1.1530365591 -1.6169279519 -0.1454108464 0 0.3238806784 1.8103017927 1.9966097194 0 1.6783094596 -1.3747357183 -1.4187852081 0 1.9585128869 -1.3366859928 0.9648773073 0 2.9598041792 -0.8514916662 -1.5895763378 0 3.242879747 -0.8202140576 0.8186874729 0 1.7267744553 2.1449327872 0.4679089433 0 3.7237320208 -0.5754265713 -0.4627350405 0 -3.2278635006 -1.2640426547 -1.1345216631 0 -0.7468523968 -0.7914881512 1.6034725103 0 -4.6346614746 -1.6841572127 0.8481942708 0 -3.8299911596 -0.3785511509 1.717819066 0 -2.4078725893 -2.3034734633 2.2792187679 0 -2.5841743495 -2.9494815557 0.6498117817 0 -3.6452675914 1.2620008453 -1.6211516489 0 -2.1891249192 1.2786185885 1.4912381294 0 -2.0989435715 2.0733370845 -0.0928668245 0 -0.6473041576 -2.4999342735 -0.9122713697 0 -0.159136389 -3.0721215713 0.6747393519 0 -0.3491573861 0.4577880652 -1.3854405998 0 -4.2653890226 1.9775970941 0.7529829638 0 -5.6481257198 0.8854201541 0.6686521412 0 -5.5401569471 2.2614885485 -0.4315369552 0 -5.8987269007 -0.779941487 -1.2919906601 0 -4.8323362585 -0.613346564 -2.6951062913 0 -5.9852097517 0.6711206553 -2.2996726351 0 -0.1894971562 1.6912491853 2.9376356274 0 1.076506295 -1.5857312757 -2.2953904588 0 1.5764911497 -1.5173161316 1.9639164385 0 3.3496580484 -0.6578324663 -2.5810324698 0 3.8521591218 -0.6000743043 1.6860042556 0 2.6491924194 2.3651242783 -0.0453745923 Gaussian 16 22-Jul-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:5.3421,.1162,-.6599;-1.2057,.0091,-1.4698;-.2874,1.656,.8129;.6122,1.8678,-.1898;1.6004,2.1381,1.8216;-1.8109,-.0755,-.1689;-3.2964,-.4603,-.3896;-1.2448,-1.2368,.7388;-3.6991,-1.1264,.93;-2.4922,-2.0232,1.2268;-4.2475,.6082,-.9789;-1.6737,1.2893,.5324;-.2377,-2.1772,.0477;-4.9555,1.4828,.0678;-5.3007,-.0674,-1.8708;1.153,-1.6169,-.1454;.3239,1.8103,1.9966;1.6783,-1.3747,-1.4188;1.9585,-1.3367,.9649;2.9598,-.8515,-1.5896;3.2429,-.8202,.8187;1.7268,2.1449,.4679;3.7237,-.5754,-.4627;-3.2279,-1.264,-1.1345;-.7469,-.7915,1.6035;-4.6347,-1.6842,.8482;-3.83,-.3786,1.7178;-2.4079,-2.3035,2.2792;-2.5842,-2.9495,.6498;-3.6453,1.262,-1.6212;-2.1891,1.2786,1.4912;-2.0989,2.0733,-.0929;-.6473,-2.4999,-.9123;-.1591,-3.0721,.6747;-.3492,.4578,-1.3854;-4.2654,1.9776,.753;-5.6481,.8854,.6687;-5.5402,2.2615,-.4315;-5.8987,-.7799,-1.292;-4.8323,-.6133,-2.6951;-5.9852,.6711,-2.2997;-.1895,1.6912,2.9376;1.0765,-1.5857,-2.2954;1.5765,-1.5173,1.9639;3.3497,-.6578,-2.581;3.8522,-.6001,1.686;2.6492,2.3651,-.0454; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF6/op #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_RSS CONF6 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 2194.7801297144 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 -0.0633957844 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.598557 0.000000 6.019259 2.960686 0.000000 5.065635 2.897915 1.363690 0.000000 4.924022 4.820771 2.194077 2.257270 0.000000 7.172385 1.437213 2.506557 3.106205 4.527616 0.000000 8.661862 2.399566 3.870132 4.553790 5.968179 1.550249 0.000000 6.868315 2.536111 3.048002 3.734937 4.545076 1.579017 2.466838 0.000000 9.263666 3.642207 4.403988 5.367258 6.287865 2.424374 1.532107 2.464271 0.000000 8.337392 3.613418 4.309119 5.175343 5.866820 2.491139 2.387895 1.553217 1.532652 0.000000 9.607477 3.138820 4.471039 5.081945 6.661926 2.657135 1.547143 3.920598 2.636989 3.856234 0.000000 7.212408 2.422073 1.461104 2.466133 3.619708 1.540536 2.558122 2.570558 3.177429 3.482025 3.061424 0.000000 6.074058 2.831919 3.909143 4.140184 5.014735 2.634244 3.534744 1.541516 3.723488 2.548882 4.989076 3.783335 0.000000 10.413280 4.312329 4.730283 5.586937 6.817980 3.517433 2.595621 4.649274 3.021543 4.438794 1.536751 3.320140 5.971033 0.000000 10.713066 4.115336 5.941814 6.444693 8.131655 3.882691 2.523082 4.962720 3.395773 4.616082 1.536630 4.557561 5.810877 2.506023 0.000000 4.562498 3.156213 3.702054 3.526744 4.262582 3.340905 4.603750 2.583779 4.994080 3.916078 5.900137 4.110460 1.511737 6.853274 6.857793 0.000000 5.925306 4.195179 1.341187 2.206098 1.329517 3.578138 4.894433 3.650711 5.093778 4.818557 5.585348 2.530940 4.473709 5.630205 7.079468 4.125731 0.000000 4.027653 3.199263 4.246138 3.627821 4.779776 3.927456 5.161663 3.635771 5.873297 4.981230 6.264232 4.705324 2.542743 7.374422 7.114822 1.398589 4.862496 0.000000 4.024811 4.213194 3.744793 3.662598 3.596728 4.133373 5.496930 3.212813 5.661669 4.510945 6.787884 4.502848 2.524109 7.520455 7.896136 1.400024 3.693241 2.400377 0.000000 2.734225 4.255180 4.754341 3.855529 4.735166 5.037878 6.382204 4.821676 7.124998 6.247324 7.378932 5.527663 3.829117 8.417065 8.302445 2.436374 5.185939 1.394698 2.786258 0.000000 2.733052 5.070973 4.312163 3.893955 3.529200 5.202968 6.659655 4.507666 6.949664 5.874070 7.834368 5.357669 3.814495 8.548712 8.988524 2.435505 4.102154 2.785975 1.392018 2.425045 0.000000 4.296298 4.112861 2.101225 1.323470 1.359587 4.225048 5.723127 4.509974 6.352623 5.979029 6.336129 3.507067 4.766208 6.726875 7.729804 3.854469 2.101670 3.993749 3.524535 3.838251 3.348689 0.000000 1.770938 5.065098 4.764017 3.965522 4.134003 5.564944 7.021409 5.154355 7.572480 6.602135 8.075130 5.796522 4.303392 8.935660 9.147782 2.791755 4.826911 2.395137 2.394492 1.389089 1.390390 3.500613 0.000000 8.693344 2.412981 4.578746 5.044545 6.604961 2.086336 1.098034 2.728156 2.122132 2.587152 2.137569 3.422504 3.342533 3.460503 2.504182 4.505014 5.645393 4.915648 5.595646 6.218079 6.773664 6.223932 7.017847 0.000000 6.559088 3.208784 2.612702 3.483518 3.760292 2.187766 3.252982 1.092635 3.046589 2.169138 4.569717 2.517097 2.144766 5.024251 5.773452 2.711000 2.840834 3.918626 2.832675 4.892695 4.066285 4.003861 4.929708 3.724961 0.000000 10.249429 4.471896 5.482341 6.420587 7.377898 3.405281 2.195686 3.421015 1.092234 2.201926 2.956895 4.208125 4.496357 3.277418 3.232721 5.872752 6.173916 6.714800 6.603355 8.019474 7.924830 7.434676 8.532910 2.467132 4.059848 0.000000 9.488152 4.147022 4.184244 5.330911 5.986119 2.779989 2.175446 2.894537 1.094082 2.176155 2.901791 2.972613 4.350767 2.730190 3.890762 5.462213 4.703557 6.416545 5.915380 7.567289 7.143459 6.229598 7.864624 3.046720 3.112770 1.763051 0.000000 8.634504 4.565982 4.724794 5.711116 6.000288 3.363594 3.362921 2.205284 2.207522 1.092363 4.741050 4.061794 3.115354 5.071141 5.530946 4.362367 4.946260 5.588799 4.661276 6.774052 6.021977 6.337544 6.935491 3.661479 2.345575 2.718450 2.458234 0.000000 8.598779 3.891808 5.148964 5.841953 6.690849 3.086775 2.789924 2.176023 2.155289 1.095169 4.251657 4.337026 2.542620 5.060307 4.694643 4.046582 5.738134 4.992763 4.830775 6.336570 6.206195 6.676109 6.831075 2.537496 2.990344 2.417623 3.049981 1.761640 0.000000 9.110951 2.746637 4.165890 4.532341 6.335392 2.694927 2.145869 4.192378 3.495134 4.498098 1.096613 2.919877 5.121004 2.148897 2.137798 5.787034 5.398423 5.944224 6.696497 6.935043 7.598356 5.831173 7.682462 2.606133 4.797481 3.969435 3.724817 5.427397 4.900998 0.000000 7.918180 3.368407 2.054016 3.319743 3.899799 2.175493 2.790549 2.790225 2.894696 3.326214 3.284498 1.088633 4.223123 3.117788 4.774631 4.715173 2.617878 5.519563 4.931508 6.367123 5.862090 4.139078 6.497490 3.799831 2.525488 3.895150 2.343073 3.674255 4.329075 3.436219 0.000000 7.714974 2.637157 2.067866 2.720686 4.165880 2.169364 2.817980 3.518312 3.720933 4.321768 2.747339 1.089296 4.642325 2.921345 4.242076 4.918962 3.210168 5.283456 5.404631 6.032055 6.143179 3.867262 6.407519 3.673909 3.593458 4.629711 3.505262 4.987855 5.100561 2.320569 1.774570 0.000000 6.540677 2.630221 4.514113 4.602793 5.834188 2.790081 3.383914 2.163004 3.820260 2.864699 4.756716 4.183144 1.092427 5.948333 5.337657 2.146859 5.289889 2.632700 3.415716 4.023349 4.577249 5.395919 4.797058 2.869862 3.042641 4.434383 4.641890 3.650179 2.528569 4.862350 4.736194 4.867596 0.000000 6.496905 3.897224 4.731858 5.074003 5.617638 3.524209 4.218605 2.133316 4.047544 2.616899 5.744045 4.619082 1.095560 6.642309 6.476443 2.124155 5.081211 3.261928 2.753244 4.448158 4.082343 5.551315 4.754367 3.994954 2.531649 4.689014 4.671029 2.867401 2.428265 6.017378 4.869955 5.552280 1.756220 0.000000 5.747465 0.970607 2.504401 2.083751 4.112101 1.975097 3.243538 2.861195 4.369613 4.191851 3.922350 2.474660 3.001576 4.937653 5.002958 2.845823 3.704124 2.733108 3.750930 3.564423 4.403885 3.254359 4.302017 3.363720 3.263810 5.286076 4.737709 5.029175 4.554892 3.400979 3.512054 2.709704 3.010133 4.091541 0.000000 9.887593 4.263452 3.991375 4.969118 5.964501 3.330085 2.861415 4.410986 3.160196 4.401707 2.207937 2.690596 5.829428 1.091139 3.483972 6.564073 4.757730 7.161164 7.054525 8.105229 8.012875 6.001274 8.474783 3.891961 4.557550 3.681558 2.583005 4.909921 5.207037 2.556002 2.311810 2.327684 5.992654 6.509001 4.713761 0.000000 11.096906 5.007565 5.417700 6.394857 7.445789 4.043395 2.908880 4.888588 2.813239 4.327988 2.180165 3.997216 6.248046 1.094393 2.734455 7.292479 6.187385 7.946216 7.930098 9.067134 9.054373 7.484372 9.552268 3.705306 5.263876 2.768045 2.450304 4.823091 4.908628 3.065364 3.577141 3.819392 6.242448 6.766918 5.699231 1.764064 0.000000 11.094035 4.993836 5.431959 6.169713 7.488624 4.408809 3.527665 5.662000 4.089140 5.513497 2.168854 4.101697 6.931651 1.094328 2.748160 7.740983 6.362893 8.142668 8.433675 9.125845 9.391575 7.323311 9.688586 4.274372 6.036365 4.245675 3.809752 6.164274 6.087804 2.450462 3.986541 3.462954 6.844141 7.656803 5.577611 1.763155 1.765117 0.000000 11.294174 4.762210 6.469206 7.114641 8.628238 4.297410 2.772886 5.098256 3.145729 4.415255 2.179820 5.045887 5.982832 2.803311 1.095595 7.193230 7.499673 7.601404 8.193878 8.863817 9.382194 8.354664 9.660290 2.718945 5.909793 2.644969 3.674199 5.221183 4.411775 3.058750 5.073971 4.900760 5.538953 6.485755 5.686689 3.801806 2.584637 3.181077 0.000000 10.401595 3.878322 6.173472 6.486610 8.327744 3.974903 2.774554 5.005123 3.832625 4.779675 2.186227 4.900393 5.574869 3.470201 1.094071 6.582766 7.380572 6.678115 7.748182 7.873777 8.809010 7.786829 8.842580 2.330915 5.933017 3.706844 4.531416 5.786058 4.658351 2.465652 5.300149 4.632640 4.924653 6.264202 4.791810 4.350142 3.771828 3.726853 1.770219 0.000000 11.458815 4.895977 6.566763 7.029220 8.756627 4.745755 3.486902 5.945122 4.346060 5.647699 2.183587 5.195380 6.830584 2.706267 1.094449 7.799396 7.717538 7.980665 8.819938 9.101421 9.854232 8.325042 9.959507 3.564462 6.694337 4.156968 4.678356 6.527771 5.777133 2.506962 5.399103 4.683937 6.361895 7.536718 5.713704 3.739434 2.995080 2.493446 1.768752 1.770689 0.000000 6.783893 4.825690 2.127318 3.233395 2.156155 3.924419 5.035070 3.810770 4.928212 4.693228 5.742784 2.854737 4.829005 5.567234 7.234539 4.717161 1.078545 5.645119 4.204059 6.072831 4.751694 3.158714 5.658065 5.877745 2.873086 5.959750 4.361791 4.616548 5.701316 5.736649 2.502167 3.602211 5.709412 5.273644 4.498434 4.633314 5.966094 6.348705 7.522754 7.654730 7.877839 0.000000 4.875095 2.904101 4.693645 4.071372 5.575937 3.891005 4.901088 3.836231 5.781105 5.033166 5.906893 4.881163 2.750799 7.168322 6.569248 2.151567 5.524559 1.084031 3.386636 2.141049 3.869971 4.687913 3.374484 4.469754 4.376824 6.519912 6.452662 5.795093 4.892301 5.555117 5.762587 5.321971 2.391717 3.543704 2.652640 7.108146 7.753245 7.877518 7.092953 6.001644 7.413584 6.302851 0.000000 4.871567 4.675556 3.856031 4.126435 3.658281 4.254700 5.513697 3.088539 5.390179 4.165740 6.862713 4.526574 2.720070 7.433868 8.006475 2.153717 3.555720 3.387236 1.084734 3.870941 2.138773 3.958875 3.374379 5.722437 2.460624 6.312772 5.530588 4.073403 4.592288 6.916942 4.713867 5.534615 3.766067 2.663043 4.339050 6.914358 7.723078 8.406203 8.186790 7.974755 8.952473 3.789688 4.289098 0.000000 2.873974 4.736156 5.486418 4.426102 5.500938 5.726160 7.000782 5.697866 7.888774 7.105697 7.866779 6.222449 4.699756 8.976263 8.699573 3.417201 6.016795 2.158281 3.869057 1.082809 3.405270 4.448066 2.152651 6.761928 5.857418 8.749988 8.372902 7.712285 7.134450 7.316838 7.142223 6.583123 4.706783 5.361015 4.044167 8.720670 9.690314 9.600603 9.338585 8.182910 9.433188 6.964158 2.471802 4.953725 0.000000 2.869837 5.992664 4.794628 4.484002 3.547740 5.982174 7.445051 5.223159 7.607278 6.518194 8.611966 5.952772 4.679582 9.194084 9.834134 3.416626 4.284290 3.868519 2.156042 3.404253 1.082553 3.679141 2.152715 7.650029 4.603733 8.596702 7.685409 6.514712 6.929632 8.403333 6.329655 6.762184 5.532240 4.819146 5.310735 8.567935 9.669390 10.044308 10.197087 9.727012 10.689966 4.811624 4.952502 2.469257 4.296911 0.000000 3.561885 4.737067 3.140588 2.101751 2.153381 5.085702 6.591725 5.362098 7.310512 6.878190 7.177906 4.492068 5.382905 7.656507 8.511799 4.255024 3.143979 4.100661 3.898852 3.581572 3.353423 1.078332 3.158428 6.992630 4.920977 8.381508 7.253718 7.264533 7.491091 6.581807 5.191434 4.757330 5.940303 6.161892 3.797869 6.971297 8.458419 8.199104 9.193063 8.477360 9.083194 4.172603 4.810943 4.501253 4.007303 3.638297 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:5.474,-.0434,-.7285;-1.0777,-.4963,-1.3698;-.1658,1.848,.1917;.7228,1.7102,-.8336;1.7226,2.6699,.9481;-1.6713,-.1329,-.1124;-3.1526,-.5867,-.168;-1.081,-.9026,1.1335;-3.5352,-.7601,1.3054;-2.3128,-1.4856,1.8786;-4.124,.2017,-1.0783;-1.5487,1.3916,.0725;-.0657,-2.0127,.7973;-4.8365,1.3762,-.3895;-5.1742,-.7521,-1.6687;1.3151,-1.5383,.4052;.4525,2.4087,1.2415;1.8267,-1.7453,-.8799;2.1251,-.8826,1.3402;3.099,-1.2991,-1.2369;3.4005,-.4343,1.0086;1.8382,2.2099,-.326;3.8676,-.6422,-.2844;-3.0782,-1.5976,-.5902;-.5829,-.1804,1.7848;-4.463,-1.3221,1.4329;-3.6708,.2124,1.7879;-2.2161,-1.384,2.9619;-2.3957,-2.5552,1.6583;-3.5365,.5999,-1.9143;-2.0563,1.7073,.9823;-1.9903,1.9065,-.7798;-.478,-2.6518,.0131;.031,-2.6348,1.6939;-.2272,-.0367,-1.4564;-4.1484,2.085,.074;-5.5155,1.0157,.3894;-5.4365,1.9278,-1.1197;-5.757,-1.2273,-.8719;-4.7043,-1.5441,-2.2594;-5.8728,-.215,-2.3177;-.0517,2.6165,2.172;1.2212,-2.2529,-1.6221;1.7536,-.7111,2.3448;3.4781,-1.4557,-2.239;4.0133,.0787,1.7388;2.7532,2.2493,-.8952; 0.5078781 0.1420842 0.1316306 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.80D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39781920750 -1400.39781921 1 1.395102822997e+03 -7.668347659088e+03 2.678123579506e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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 5.0488 245.57 0.0081 0.000 88 90 0.13454 88 91 -0.32280 89 90 0.57497 89 91 0.19471 -1400.21227743 2 Singlet-A 5.5351 224.00 0.1754 0.000 88 90 0.25104 89 90 -0.23900 89 91 0.60106 3 Singlet-A 5.6030 221.28 0.0085 0.000 89 90 -0.10074 89 92 0.67936 4 Singlet-A 5.7720 214.80 0.0025 0.000 89 93 0.56085 89 94 -0.35033 89 95 -0.15200 5 Singlet-A 5.9591 208.06 0.0184 0.000 87 90 0.68902 6 Singlet-A 6.0520 204.87 0.0081 0.000 87 91 0.64412 88 90 -0.21736 88 92 0.15664 7 Singlet-A 6.0802 203.91 0.0027 0.000 89 93 0.28749 89 94 0.56634 89 95 -0.25535 89 97 0.10144 8 Singlet-A 6.1098 202.93 0.0415 0.000 87 91 -0.23762 88 90 -0.27066 88 91 -0.15963 88 92 0.54041 9 Singlet-A 6.1996 199.99 0.0922 0.000 86 90 0.37891 86 91 0.11639 87 91 -0.10814 87 92 0.13962 88 90 -0.11991 88 91 0.43049 89 90 0.22124 89 91 0.10944 10 Singlet-A 6.2731 197.65 0.0142 0.000 86 90 -0.44826 86 92 0.11420 87 92 0.48003 88 91 0.13263 PT63250.800S 2021-07-22T06:33:15.000 -101.55548 -19.12148 -14.40644 -14.34742 -14.31442 -10.24232 -10.23514 -10.23157 -10.22552 -10.21370 -10.18409 -10.18324 -10.18321 -10.17727 -10.17686 -10.16947 -10.16634 -10.16548 -10.16414 -10.15590 -10.15441 -10.14748 -10.14689 -9.47013 -7.23446 -7.22510 -7.22479 -1.08943 -1.02616 -0.91224 -0.89250 -0.85598 -0.84503 -0.83569 -0.79123 -0.76367 -0.75713 -0.74485 -0.71218 -0.68487 -0.67435 -0.64836 -0.63572 -0.62019 -0.60620 -0.59307 -0.58455 -0.56798 -0.54689 -0.53097 -0.51154 -0.49918 -0.48878 -0.48267 -0.46842 -0.46041 -0.45798 -0.44982 -0.44052 -0.43530 -0.43146 -0.42470 -0.42399 -0.41547 -0.40252 -0.40023 -0.38768 -0.38259 -0.38001 -0.36935 -0.36836 -0.36268 -0.35849 -0.34748 -0.34371 -0.33354 -0.33079 -0.32313 -0.32094 -0.31910 -0.31213 -0.31079 -0.30427 -0.29808 -0.29470 -0.28038 -0.26860 -0.26314 -0.24167 -0.02403 -0.02007 -0.01021 0.00446 0.00863 0.01203 0.01825 0.01928 0.02549 0.02984 0.03215 0.03554 0.04099 0.04384 0.04841 0.05148 0.05440 0.05650 0.05942 0.06437 0.07069 0.07255 0.07482 0.07574 0.08229 0.08407 0.08922 0.09551 0.09687 0.09911 0.10424 0.10533 0.10746 0.10987 0.11758 0.11885 0.12198 0.12494 0.13115 0.13250 0.13389 0.13567 0.13839 0.14196 0.14370 0.14632 0.15155 0.15391 0.15756 0.15969 0.16047 0.16700 0.16917 0.17267 0.17486 0.17829 0.18012 0.18415 0.18556 0.18623 0.18910 0.19038 0.19300 0.19697 0.20129 0.20236 0.20592 0.20676 0.20718 0.20939 0.21255 0.21525 0.21667 0.22249 0.22376 0.22578 0.22853 0.22949 0.23024 0.23314 0.23421 0.23926 0.24286 0.24430 0.24701 0.25016 0.25337 0.25613 0.25896 0.25929 0.26571 0.26792 0.27032 0.27224 0.27314 0.27522 0.27747 0.28612 0.28693 0.28933 0.29281 0.29476 0.29635 0.30085 0.30256 0.30390 0.30740 0.30852 0.31022 0.31466 0.31958 0.32413 0.32722 0.33178 0.33383 0.33797 0.34195 0.34382 0.34828 0.35224 0.35641 0.36219 0.36562 0.36962 0.37742 0.38044 0.38428 0.39021 0.39490 0.39662 0.40525 0.40789 0.41771 0.42252 0.42627 0.43310 0.43860 0.44744 0.44852 0.45106 0.45681 0.46049 0.46714 0.47012 0.47331 0.48111 0.50109 0.50861 0.50983 0.51579 0.52179 0.53134 0.54253 0.54655 0.54780 0.55339 0.56285 0.57086 0.57773 0.57941 0.58532 0.59582 0.59690 0.59885 0.60586 0.61121 0.61872 0.62113 0.63097 0.63665 0.64073 0.64492 0.64964 0.65476 0.66060 0.66355 0.66842 0.67465 0.68108 0.68370 0.69029 0.69379 0.70309 0.70773 0.70974 0.71092 0.71665 0.71909 0.72239 0.72699 0.73470 0.73723 0.73842 0.74225 0.74711 0.74895 0.75371 0.75406 0.76128 0.76540 0.76923 0.77323 0.77639 0.78165 0.78408 0.78867 0.79309 0.80000 0.80119 0.80701 0.80999 0.81843 0.83214 0.83888 0.84241 0.84480 0.85039 0.85583 0.86031 0.86562 0.86882 0.87342 0.88128 0.88604 0.89074 0.90250 0.91005 0.91586 0.92702 0.93628 0.94189 0.94667 0.95809 0.96026 0.96609 0.97648 0.98292 0.99346 1.00143 1.01060 1.01260 1.02464 1.03206 1.04863 1.05877 1.06919 1.08391 1.08658 1.10147 1.10974 1.12530 1.12917 1.13863 1.14773 1.15772 1.17270 1.17798 1.18497 1.19352 1.19731 1.20484 1.20833 1.21536 1.23456 1.24980 1.25360 1.26063 1.28539 1.29269 1.30073 1.31084 1.32260 1.32605 1.34886 1.35884 1.36787 1.38103 1.38526 1.40659 1.41071 1.42336 1.43632 1.44645 1.45955 1.46142 1.46787 1.48034 1.48754 1.49518 1.50687 1.51848 1.52215 1.53782 1.54142 1.54803 1.55787 1.56051 1.56532 1.56957 1.58244 1.58698 1.59671 1.59867 1.60407 1.60910 1.61131 1.61955 1.62821 1.63187 1.63368 1.64416 1.64720 1.65326 1.65955 1.67218 1.68203 1.68903 1.69451 1.70777 1.71054 1.71384 1.71676 1.72730 1.73008 1.73555 1.75120 1.75656 1.76118 1.77201 1.77539 1.78411 1.79107 1.79647 1.80676 1.81131 1.82397 1.83157 1.83729 1.84075 1.84861 1.85258 1.86642 1.87589 1.88744 1.88830 1.89498 1.89844 1.90909 1.91325 1.93018 1.93681 1.94255 1.95565 1.96766 1.97256 1.97828 1.99294 1.99465 1.99567 2.00791 2.01370 2.02230 2.03678 2.04239 2.04866 2.07004 2.08418 2.08779 2.08937 2.09665 2.11429 2.12259 2.13490 2.15109 2.16312 2.17549 2.19020 2.19863 2.20066 2.21153 2.21756 2.23221 2.24682 2.26448 2.26875 2.27546 2.28076 2.29669 2.30621 2.31439 2.32285 2.33286 2.34566 2.35772 2.36542 2.37763 2.38007 2.41033 2.42050 2.42363 2.42709 2.43642 2.43889 2.45061 2.45925 2.46893 2.47844 2.48609 2.49318 2.50434 2.52058 2.53196 2.53393 2.55169 2.56495 2.56558 2.57104 2.58144 2.58853 2.60777 2.61184 2.62124 2.63036 2.63448 2.64398 2.65063 2.65437 2.65806 2.66674 2.69036 2.69351 2.71073 2.71765 2.73018 2.73766 2.74642 2.74717 2.76366 2.76786 2.77383 2.77449 2.78681 2.79181 2.80298 2.80553 2.81950 2.82794 2.83204 2.84924 2.85763 2.87111 2.87519 2.88876 2.90033 2.90504 2.91302 2.92024 2.93046 2.93742 2.95010 2.96315 2.96576 2.97448 2.98817 2.99728 3.00059 3.01301 3.02421 3.05587 3.05825 3.07190 3.09324 3.11260 3.11668 3.13217 3.15210 3.15708 3.16377 3.18056 3.18872 3.19603 3.20953 3.21532 3.25139 3.26003 3.26876 3.31791 3.36074 3.37038 3.39003 3.43879 3.44710 3.51719 3.52431 3.53900 3.57418 3.58712 3.60649 3.62377 3.68720 3.70597 3.71249 3.72686 3.79994 3.80698 3.82485 3.83433 3.83784 3.84912 3.85410 3.87549 3.89159 3.91660 3.94668 3.96480 3.97828 3.99900 4.04347 4.07437 4.11939 4.16276 4.16671 4.17124 4.19304 4.21923 4.27955 4.30122 4.36122 4.40167 4.42555 4.44147 4.49163 4.68360 4.82334 4.84327 5.10279 5.25286 5.43733 5.47513 5.72306 9.78956 23.61561 23.77683 23.85541 23.87359 23.90109 23.92795 23.94672 23.95877 23.96167 23.97003 23.97795 23.99317 24.00264 24.01493 24.02022 24.08292 24.10434 24.18174 25.91274 26.15258 26.69684 35.50689 35.54416 35.68661 49.99953 215.78396 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 0.287508 -0.325653 0.083618 -0.126969 -0.160494 0.104269 0.484696 0.273421 -0.410325 -0.513908 0.185105 -0.761024 -0.855058 -0.621107 -0.621655 0.857830 -0.113306 -0.068098 -0.962167 -0.913507 -0.981646 -0.140402 1.116998 0.160996 0.150636 0.165497 0.171520 0.161312 0.161209 0.154480 0.211291 0.223058 0.172067 0.177214 0.292407 0.153089 0.151984 0.148914 0.150034 0.149348 0.146169 0.193354 0.161296 0.170783 0.179772 0.180367 0.195077 0.00000 -6.5803 -0.4423 3.8404 7.6318 -161.5816 -151.5963 -143.1701 -7.8880 -7.4523 0.2685 -9.4656 0.5197 8.9459 -7.8880 -7.4523 0.2685 -107.2229 -15.8128 13.2342 -34.8552 7.3457 3.4164 10.9117 0.7095 -8.9229 -5.4231 -9222.7257 -2024.2021 -1146.6873 57.9937 -5.3102 -50.5404 -12.6515 -39.7605 28.9043 -1834.0344 -1624.5380 -507.9958 -42.2802 -67.9540 -42.7068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 PAULAPLA 2021-07-22T00:00:00.000 0 Electronic spectrum ipconazole_RSS CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3978192 RMSD=3.620e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3420805837 0.1161727305 -0.659862072 0 -1.2057109937 0.0091399244 -1.469756287 0 -0.2874437313 1.6559794185 0.8128661293 0 0.6122365944 1.8678226127 -0.189805075 0 1.6004082958 2.1381167096 1.8215933366 0 -1.8109163461 -0.0754749627 -0.1689300997 0 -3.2963513163 -0.4602746482 -0.3895757884 0 -1.2447825542 -1.2368281585 0.7388398467 0 -3.6991425993 -1.1264096543 0.9300356149 0 -2.49218734 -2.0231879435 1.2267989093 0 -4.2474822569 0.6082197616 -0.9789151882 0 -1.6736973203 1.2892733936 0.5324142538 0 -0.2376999986 -2.1772167731 0.0476636009 0 -4.9554616078 1.4827770831 0.0677552626 0 -5.3007457658 -0.0673806554 -1.8707855718 0 1.1530365591 -1.6169279519 -0.1454108464 0 0.3238806784 1.8103017927 1.9966097194 0 1.6783094596 -1.3747357183 -1.4187852081 0 1.9585128869 -1.3366859928 0.9648773073 0 2.9598041792 -0.8514916662 -1.5895763378 0 3.242879747 -0.8202140576 0.8186874729 0 1.7267744553 2.1449327872 0.4679089433 0 3.7237320208 -0.5754265713 -0.4627350405 0 -3.2278635006 -1.2640426547 -1.1345216631 0 -0.7468523968 -0.7914881512 1.6034725103 0 -4.6346614746 -1.6841572127 0.8481942708 0 -3.8299911596 -0.3785511509 1.717819066 0 -2.4078725893 -2.3034734633 2.2792187679 0 -2.5841743495 -2.9494815557 0.6498117817 0 -3.6452675914 1.2620008453 -1.6211516489 0 -2.1891249192 1.2786185885 1.4912381294 0 -2.0989435715 2.0733370845 -0.0928668245 0 -0.6473041576 -2.4999342735 -0.9122713697 0 -0.159136389 -3.0721215713 0.6747393519 0 -0.3491573861 0.4577880652 -1.3854405998 0 -4.2653890226 1.9775970941 0.7529829638 0 -5.6481257198 0.8854201541 0.6686521412 0 -5.5401569471 2.2614885485 -0.4315369552 0 -5.8987269007 -0.779941487 -1.2919906601 0 -4.8323362585 -0.613346564 -2.6951062913 0 -5.9852097517 0.6711206553 -2.2996726351 0 -0.1894971562 1.6912491853 2.9376356274 0 1.076506295 -1.5857312757 -2.2953904588 0 1.5764911497 -1.5173161316 1.9639164385 0 3.3496580484 -0.6578324663 -2.5810324698 0 3.8521591218 -0.6000743043 1.6860042556 0 2.6491924194 2.3651242783 -0.0453745923 Gaussian 16 22-Jul-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:5.3421,.1162,-.6599;-1.2057,.0091,-1.4698;-.2874,1.656,.8129;.6122,1.8678,-.1898;1.6004,2.1381,1.8216;-1.8109,-.0755,-.1689;-3.2964,-.4603,-.3896;-1.2448,-1.2368,.7388;-3.6991,-1.1264,.93;-2.4922,-2.0232,1.2268;-4.2475,.6082,-.9789;-1.6737,1.2893,.5324;-.2377,-2.1772,.0477;-4.9555,1.4828,.0678;-5.3007,-.0674,-1.8708;1.153,-1.6169,-.1454;.3239,1.8103,1.9966;1.6783,-1.3747,-1.4188;1.9585,-1.3367,.9649;2.9598,-.8515,-1.5896;3.2429,-.8202,.8187;1.7268,2.1449,.4679;3.7237,-.5754,-.4627;-3.2279,-1.264,-1.1345;-.7469,-.7915,1.6035;-4.6347,-1.6842,.8482;-3.83,-.3786,1.7178;-2.4079,-2.3035,2.2792;-2.5842,-2.9495,.6498;-3.6453,1.262,-1.6212;-2.1891,1.2786,1.4912;-2.0989,2.0733,-.0929;-.6473,-2.4999,-.9123;-.1591,-3.0721,.6747;-.3492,.4578,-1.3854;-4.2654,1.9776,.753;-5.6481,.8854,.6687;-5.5402,2.2615,-.4315;-5.8987,-.7799,-1.292;-4.8323,-.6133,-2.6951;-5.9852,.6711,-2.2997;-.1895,1.6912,2.9376;1.0765,-1.5857,-2.2954;1.5765,-1.5173,1.9639;3.3497,-.6578,-2.581;3.8522,-.6001,1.686;2.6492,2.3651,-.0454; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF6/op #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_RSS CONF6 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 2194.7801297144 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 -0.0633957844 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.598557 0.000000 6.019259 2.960686 0.000000 5.065635 2.897915 1.363690 0.000000 4.924022 4.820771 2.194077 2.257270 0.000000 7.172385 1.437213 2.506557 3.106205 4.527616 0.000000 8.661862 2.399566 3.870132 4.553790 5.968179 1.550249 0.000000 6.868315 2.536111 3.048002 3.734937 4.545076 1.579017 2.466838 0.000000 9.263666 3.642207 4.403988 5.367258 6.287865 2.424374 1.532107 2.464271 0.000000 8.337392 3.613418 4.309119 5.175343 5.866820 2.491139 2.387895 1.553217 1.532652 0.000000 9.607477 3.138820 4.471039 5.081945 6.661926 2.657135 1.547143 3.920598 2.636989 3.856234 0.000000 7.212408 2.422073 1.461104 2.466133 3.619708 1.540536 2.558122 2.570558 3.177429 3.482025 3.061424 0.000000 6.074058 2.831919 3.909143 4.140184 5.014735 2.634244 3.534744 1.541516 3.723488 2.548882 4.989076 3.783335 0.000000 10.413280 4.312329 4.730283 5.586937 6.817980 3.517433 2.595621 4.649274 3.021543 4.438794 1.536751 3.320140 5.971033 0.000000 10.713066 4.115336 5.941814 6.444693 8.131655 3.882691 2.523082 4.962720 3.395773 4.616082 1.536630 4.557561 5.810877 2.506023 0.000000 4.562498 3.156213 3.702054 3.526744 4.262582 3.340905 4.603750 2.583779 4.994080 3.916078 5.900137 4.110460 1.511737 6.853274 6.857793 0.000000 5.925306 4.195179 1.341187 2.206098 1.329517 3.578138 4.894433 3.650711 5.093778 4.818557 5.585348 2.530940 4.473709 5.630205 7.079468 4.125731 0.000000 4.027653 3.199263 4.246138 3.627821 4.779776 3.927456 5.161663 3.635771 5.873297 4.981230 6.264232 4.705324 2.542743 7.374422 7.114822 1.398589 4.862496 0.000000 4.024811 4.213194 3.744793 3.662598 3.596728 4.133373 5.496930 3.212813 5.661669 4.510945 6.787884 4.502848 2.524109 7.520455 7.896136 1.400024 3.693241 2.400377 0.000000 2.734225 4.255180 4.754341 3.855529 4.735166 5.037878 6.382204 4.821676 7.124998 6.247324 7.378932 5.527663 3.829117 8.417065 8.302445 2.436374 5.185939 1.394698 2.786258 0.000000 2.733052 5.070973 4.312163 3.893955 3.529200 5.202968 6.659655 4.507666 6.949664 5.874070 7.834368 5.357669 3.814495 8.548712 8.988524 2.435505 4.102154 2.785975 1.392018 2.425045 0.000000 4.296298 4.112861 2.101225 1.323470 1.359587 4.225048 5.723127 4.509974 6.352623 5.979029 6.336129 3.507067 4.766208 6.726875 7.729804 3.854469 2.101670 3.993749 3.524535 3.838251 3.348689 0.000000 1.770938 5.065098 4.764017 3.965522 4.134003 5.564944 7.021409 5.154355 7.572480 6.602135 8.075130 5.796522 4.303392 8.935660 9.147782 2.791755 4.826911 2.395137 2.394492 1.389089 1.390390 3.500613 0.000000 8.693344 2.412981 4.578746 5.044545 6.604961 2.086336 1.098034 2.728156 2.122132 2.587152 2.137569 3.422504 3.342533 3.460503 2.504182 4.505014 5.645393 4.915648 5.595646 6.218079 6.773664 6.223932 7.017847 0.000000 6.559088 3.208784 2.612702 3.483518 3.760292 2.187766 3.252982 1.092635 3.046589 2.169138 4.569717 2.517097 2.144766 5.024251 5.773452 2.711000 2.840834 3.918626 2.832675 4.892695 4.066285 4.003861 4.929708 3.724961 0.000000 10.249429 4.471896 5.482341 6.420587 7.377898 3.405281 2.195686 3.421015 1.092234 2.201926 2.956895 4.208125 4.496357 3.277418 3.232721 5.872752 6.173916 6.714800 6.603355 8.019474 7.924830 7.434676 8.532910 2.467132 4.059848 0.000000 9.488152 4.147022 4.184244 5.330911 5.986119 2.779989 2.175446 2.894537 1.094082 2.176155 2.901791 2.972613 4.350767 2.730190 3.890762 5.462213 4.703557 6.416545 5.915380 7.567289 7.143459 6.229598 7.864624 3.046720 3.112770 1.763051 0.000000 8.634504 4.565982 4.724794 5.711116 6.000288 3.363594 3.362921 2.205284 2.207522 1.092363 4.741050 4.061794 3.115354 5.071141 5.530946 4.362367 4.946260 5.588799 4.661276 6.774052 6.021977 6.337544 6.935491 3.661479 2.345575 2.718450 2.458234 0.000000 8.598779 3.891808 5.148964 5.841953 6.690849 3.086775 2.789924 2.176023 2.155289 1.095169 4.251657 4.337026 2.542620 5.060307 4.694643 4.046582 5.738134 4.992763 4.830775 6.336570 6.206195 6.676109 6.831075 2.537496 2.990344 2.417623 3.049981 1.761640 0.000000 9.110951 2.746637 4.165890 4.532341 6.335392 2.694927 2.145869 4.192378 3.495134 4.498098 1.096613 2.919877 5.121004 2.148897 2.137798 5.787034 5.398423 5.944224 6.696497 6.935043 7.598356 5.831173 7.682462 2.606133 4.797481 3.969435 3.724817 5.427397 4.900998 0.000000 7.918180 3.368407 2.054016 3.319743 3.899799 2.175493 2.790549 2.790225 2.894696 3.326214 3.284498 1.088633 4.223123 3.117788 4.774631 4.715173 2.617878 5.519563 4.931508 6.367123 5.862090 4.139078 6.497490 3.799831 2.525488 3.895150 2.343073 3.674255 4.329075 3.436219 0.000000 7.714974 2.637157 2.067866 2.720686 4.165880 2.169364 2.817980 3.518312 3.720933 4.321768 2.747339 1.089296 4.642325 2.921345 4.242076 4.918962 3.210168 5.283456 5.404631 6.032055 6.143179 3.867262 6.407519 3.673909 3.593458 4.629711 3.505262 4.987855 5.100561 2.320569 1.774570 0.000000 6.540677 2.630221 4.514113 4.602793 5.834188 2.790081 3.383914 2.163004 3.820260 2.864699 4.756716 4.183144 1.092427 5.948333 5.337657 2.146859 5.289889 2.632700 3.415716 4.023349 4.577249 5.395919 4.797058 2.869862 3.042641 4.434383 4.641890 3.650179 2.528569 4.862350 4.736194 4.867596 0.000000 6.496905 3.897224 4.731858 5.074003 5.617638 3.524209 4.218605 2.133316 4.047544 2.616899 5.744045 4.619082 1.095560 6.642309 6.476443 2.124155 5.081211 3.261928 2.753244 4.448158 4.082343 5.551315 4.754367 3.994954 2.531649 4.689014 4.671029 2.867401 2.428265 6.017378 4.869955 5.552280 1.756220 0.000000 5.747465 0.970607 2.504401 2.083751 4.112101 1.975097 3.243538 2.861195 4.369613 4.191851 3.922350 2.474660 3.001576 4.937653 5.002958 2.845823 3.704124 2.733108 3.750930 3.564423 4.403885 3.254359 4.302017 3.363720 3.263810 5.286076 4.737709 5.029175 4.554892 3.400979 3.512054 2.709704 3.010133 4.091541 0.000000 9.887593 4.263452 3.991375 4.969118 5.964501 3.330085 2.861415 4.410986 3.160196 4.401707 2.207937 2.690596 5.829428 1.091139 3.483972 6.564073 4.757730 7.161164 7.054525 8.105229 8.012875 6.001274 8.474783 3.891961 4.557550 3.681558 2.583005 4.909921 5.207037 2.556002 2.311810 2.327684 5.992654 6.509001 4.713761 0.000000 11.096906 5.007565 5.417700 6.394857 7.445789 4.043395 2.908880 4.888588 2.813239 4.327988 2.180165 3.997216 6.248046 1.094393 2.734455 7.292479 6.187385 7.946216 7.930098 9.067134 9.054373 7.484372 9.552268 3.705306 5.263876 2.768045 2.450304 4.823091 4.908628 3.065364 3.577141 3.819392 6.242448 6.766918 5.699231 1.764064 0.000000 11.094035 4.993836 5.431959 6.169713 7.488624 4.408809 3.527665 5.662000 4.089140 5.513497 2.168854 4.101697 6.931651 1.094328 2.748160 7.740983 6.362893 8.142668 8.433675 9.125845 9.391575 7.323311 9.688586 4.274372 6.036365 4.245675 3.809752 6.164274 6.087804 2.450462 3.986541 3.462954 6.844141 7.656803 5.577611 1.763155 1.765117 0.000000 11.294174 4.762210 6.469206 7.114641 8.628238 4.297410 2.772886 5.098256 3.145729 4.415255 2.179820 5.045887 5.982832 2.803311 1.095595 7.193230 7.499673 7.601404 8.193878 8.863817 9.382194 8.354664 9.660290 2.718945 5.909793 2.644969 3.674199 5.221183 4.411775 3.058750 5.073971 4.900760 5.538953 6.485755 5.686689 3.801806 2.584637 3.181077 0.000000 10.401595 3.878322 6.173472 6.486610 8.327744 3.974903 2.774554 5.005123 3.832625 4.779675 2.186227 4.900393 5.574869 3.470201 1.094071 6.582766 7.380572 6.678115 7.748182 7.873777 8.809010 7.786829 8.842580 2.330915 5.933017 3.706844 4.531416 5.786058 4.658351 2.465652 5.300149 4.632640 4.924653 6.264202 4.791810 4.350142 3.771828 3.726853 1.770219 0.000000 11.458815 4.895977 6.566763 7.029220 8.756627 4.745755 3.486902 5.945122 4.346060 5.647699 2.183587 5.195380 6.830584 2.706267 1.094449 7.799396 7.717538 7.980665 8.819938 9.101421 9.854232 8.325042 9.959507 3.564462 6.694337 4.156968 4.678356 6.527771 5.777133 2.506962 5.399103 4.683937 6.361895 7.536718 5.713704 3.739434 2.995080 2.493446 1.768752 1.770689 0.000000 6.783893 4.825690 2.127318 3.233395 2.156155 3.924419 5.035070 3.810770 4.928212 4.693228 5.742784 2.854737 4.829005 5.567234 7.234539 4.717161 1.078545 5.645119 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2.873974 4.736156 5.486418 4.426102 5.500938 5.726160 7.000782 5.697866 7.888774 7.105697 7.866779 6.222449 4.699756 8.976263 8.699573 3.417201 6.016795 2.158281 3.869057 1.082809 3.405270 4.448066 2.152651 6.761928 5.857418 8.749988 8.372902 7.712285 7.134450 7.316838 7.142223 6.583123 4.706783 5.361015 4.044167 8.720670 9.690314 9.600603 9.338585 8.182910 9.433188 6.964158 2.471802 4.953725 0.000000 2.869837 5.992664 4.794628 4.484002 3.547740 5.982174 7.445051 5.223159 7.607278 6.518194 8.611966 5.952772 4.679582 9.194084 9.834134 3.416626 4.284290 3.868519 2.156042 3.404253 1.082553 3.679141 2.152715 7.650029 4.603733 8.596702 7.685409 6.514712 6.929632 8.403333 6.329655 6.762184 5.532240 4.819146 5.310735 8.567935 9.669390 10.044308 10.197087 9.727012 10.689966 4.811624 4.952502 2.469257 4.296911 0.000000 3.561885 4.737067 3.140588 2.101751 2.153381 5.085702 6.591725 5.362098 7.310512 6.878190 7.177906 4.492068 5.382905 7.656507 8.511799 4.255024 3.143979 4.100661 3.898852 3.581572 3.353423 1.078332 3.158428 6.992630 4.920977 8.381508 7.253718 7.264533 7.491091 6.581807 5.191434 4.757330 5.940303 6.161892 3.797869 6.971297 8.458419 8.199104 9.193063 8.477360 9.083194 4.172603 4.810943 4.501253 4.007303 3.638297 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:5.474,-.0434,-.7285;-1.0777,-.4963,-1.3698;-.1658,1.848,.1917;.7228,1.7102,-.8336;1.7226,2.6699,.9481;-1.6713,-.1329,-.1124;-3.1526,-.5867,-.168;-1.081,-.9026,1.1335;-3.5352,-.7601,1.3054;-2.3128,-1.4856,1.8786;-4.124,.2017,-1.0783;-1.5487,1.3916,.0725;-.0657,-2.0127,.7973;-4.8365,1.3762,-.3895;-5.1742,-.7521,-1.6687;1.3151,-1.5383,.4052;.4525,2.4087,1.2415;1.8267,-1.7453,-.8799;2.1251,-.8826,1.3402;3.099,-1.2991,-1.2369;3.4005,-.4343,1.0086;1.8382,2.2099,-.326;3.8676,-.6422,-.2844;-3.0782,-1.5976,-.5902;-.5829,-.1804,1.7848;-4.463,-1.3221,1.4329;-3.6708,.2124,1.7879;-2.2161,-1.384,2.9619;-2.3957,-2.5552,1.6583;-3.5365,.5999,-1.9143;-2.0563,1.7073,.9823;-1.9903,1.9065,-.7798;-.478,-2.6518,.0131;.031,-2.6348,1.6939;-.2272,-.0367,-1.4564;-4.1484,2.085,.074;-5.5155,1.0157,.3894;-5.4365,1.9278,-1.1197;-5.757,-1.2273,-.8719;-4.7043,-1.5441,-2.2594;-5.8728,-.215,-2.3177;-.0517,2.6165,2.172;1.2212,-2.2529,-1.6221;1.7536,-.7111,2.3448;3.4781,-1.4557,-2.239;4.0133,.0787,1.7388;2.7532,2.2493,-.8952; 0.5078781 0.1420842 0.1316306 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= 1.17D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.99D-07 NBFU= 1117 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= 1241 1236 1238 1238 1241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40402580663 -1400.46200533092 -0.057979524287 -1400.46197084079 0.000034490135 -1400.46227865195 -0.000307811158 -1400.46230544095 -0.000026789009 -1400.46230903998 -0.000003599029 -1400.46230935532 -0.000000315341 -1400.46230937893 -0.000000023604 -1400.46230938299 -0.000000004064 -1400.46230938331 -0.000000000316 -1400.46230938315 0.000000000153 -1400.46230938330 -0.000000000147 -1400.46230938 12 1.394835099124e+03 -7.668438436177e+03 2.678417590293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771671581 LenY= 3770085241 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. PT55028.500S 2021-07-22T07:30:41.000 -101.55358 -19.12097 -14.40480 -14.34580 -14.31304 -10.23977 -10.23314 -10.22983 -10.22333 -10.21154 -10.18272 -10.18151 -10.18146 -10.17574 -10.17533 -10.16816 -10.16541 -10.16419 -10.16290 -10.15485 -10.15329 -10.14643 -10.14572 -9.46837 -7.23199 -7.22370 -7.22339 -1.08517 -1.02343 -0.90905 -0.88976 -0.85347 -0.84284 -0.83385 -0.79024 -0.76230 -0.75540 -0.74278 -0.71086 -0.68349 -0.67371 -0.64702 -0.63318 -0.61855 -0.60449 -0.59206 -0.58320 -0.56662 -0.54533 -0.52950 -0.51001 -0.49783 -0.48749 -0.48106 -0.46702 -0.45922 -0.45700 -0.44897 -0.43900 -0.43413 -0.43022 -0.42338 -0.42291 -0.41412 -0.40187 -0.39965 -0.38710 -0.38206 -0.37923 -0.36881 -0.36718 -0.36185 -0.35754 -0.34670 -0.34295 -0.33307 -0.33024 -0.32259 -0.32032 -0.31827 -0.31165 -0.31006 -0.30377 -0.29707 -0.29384 -0.27955 -0.26763 -0.26278 -0.24109 -0.02442 -0.02072 -0.00956 0.00290 0.00770 0.01063 0.01671 0.01869 0.02481 0.02834 0.03064 0.03429 0.03964 0.04236 0.04701 0.05027 0.05255 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0.90431 0.90906 0.91364 0.91692 0.92892 0.93690 0.94177 0.94637 0.95057 0.96115 0.96264 0.97036 0.97110 0.97666 0.98028 0.98701 0.99481 0.99833 1.00585 1.00785 1.01833 1.02089 1.03086 1.03376 1.03833 1.04196 1.04779 1.04976 1.05682 1.06655 1.07256 1.07590 1.07851 1.08341 1.08641 1.09141 1.09667 1.09887 1.10566 1.10840 1.11333 1.11643 1.12062 1.12470 1.12710 1.13446 1.14071 1.14200 1.14795 1.15535 1.15751 1.16273 1.16480 1.16598 1.17313 1.17653 1.17982 1.18459 1.18887 1.19313 1.19990 1.20013 1.20356 1.21044 1.21498 1.22086 1.22450 1.22992 1.23065 1.23576 1.23806 1.24421 1.24906 1.25578 1.26088 1.26200 1.27024 1.27551 1.28351 1.28875 1.29072 1.29693 1.30273 1.30595 1.31039 1.31297 1.31586 1.32264 1.32468 1.32856 1.33381 1.33825 1.34252 1.34592 1.34885 1.35609 1.35916 1.36348 1.36832 1.37414 1.37460 1.37812 1.38612 1.38885 1.39493 1.39975 1.40126 1.40792 1.41411 1.41755 1.42235 1.42894 1.43094 1.43478 1.43737 1.44474 1.44711 1.45563 1.46290 1.46699 1.47180 1.47481 1.48147 1.48642 1.48755 1.48946 1.49917 1.50280 1.50929 1.51402 1.51793 1.52225 1.52687 1.52976 1.53369 1.53898 1.54579 1.55416 1.55547 1.55923 1.56887 1.57422 1.58152 1.58439 1.58787 1.59219 1.59439 1.60671 1.61143 1.62078 1.62488 1.62861 1.63340 1.63394 1.64752 1.65226 1.65700 1.66557 1.67633 1.68334 1.68507 1.69269 1.69903 1.70357 1.70427 1.71047 1.72237 1.72848 1.72868 1.74600 1.74760 1.75075 1.75546 1.76243 1.76916 1.78597 1.78712 1.79079 1.79686 1.81265 1.81496 1.82682 1.83201 1.83976 1.84374 1.85239 1.86212 1.86705 1.87691 1.88097 1.89628 1.89757 1.90920 1.92139 1.93320 1.93778 1.93975 1.95295 1.95608 1.96312 1.97068 1.98251 1.99481 2.00248 2.00980 2.01324 2.01852 2.02595 2.03444 2.03885 2.04232 2.05022 2.05949 2.06536 2.06753 2.07640 2.08096 2.08749 2.09419 2.10540 2.11183 2.11524 2.12063 2.12899 2.13334 2.13610 2.14629 2.15610 2.16401 2.16945 2.18098 2.19026 2.19280 2.19691 2.20249 2.20413 2.21604 2.22181 2.22719 2.23868 2.24862 2.25494 2.26666 2.27174 2.28633 2.28825 2.29881 2.30366 2.31720 2.32413 2.32616 2.33814 2.35244 2.36044 2.37346 2.37692 2.38257 2.39439 2.40392 2.40977 2.42269 2.43292 2.43825 2.45029 2.45436 2.45741 2.47925 2.48530 2.49019 2.50566 2.51755 2.51989 2.53320 2.54232 2.55833 2.56080 2.56891 2.58484 2.60301 2.61254 2.62497 2.63458 2.65337 2.66332 2.66850 2.69297 2.71147 2.71669 2.73910 2.74451 2.77371 2.77828 2.78096 2.79292 2.79711 2.81220 2.82908 2.83191 2.84785 2.85139 2.85659 2.86598 2.87393 2.87609 2.88778 2.89577 2.89766 2.90640 2.91184 2.91402 2.91922 2.92790 2.93151 2.94034 2.94466 2.96063 2.96804 2.96976 2.98260 2.98794 2.99778 3.00378 3.00510 3.01156 3.01352 3.02299 3.03057 3.03633 3.04821 3.05229 3.05747 3.06726 3.07280 3.07923 3.09852 3.10564 3.11213 3.11699 3.11826 3.12733 3.14886 3.15017 3.15852 3.16515 3.16551 3.17014 3.17496 3.18384 3.18930 3.20173 3.20598 3.21650 3.22024 3.22429 3.22887 3.23541 3.24423 3.24886 3.25899 3.26596 3.27160 3.27464 3.28340 3.29017 3.29424 3.29655 3.30719 3.31529 3.32125 3.32623 3.33307 3.34209 3.35347 3.35625 3.36043 3.37125 3.37850 3.38093 3.38928 3.39396 3.40514 3.40944 3.41210 3.41784 3.42672 3.43087 3.44076 3.44363 3.45256 3.46668 3.47097 3.47508 3.48373 3.49020 3.50587 3.51788 3.52296 3.53268 3.53776 3.54549 3.55681 3.57150 3.57696 3.58657 3.59819 3.60520 3.61029 3.61191 3.61724 3.62662 3.63194 3.64305 3.65490 3.65563 3.66648 3.67036 3.68900 3.69169 3.70219 3.70939 3.71318 3.72931 3.73315 3.73899 3.74271 3.75471 3.76179 3.77663 3.79169 3.80599 3.81099 3.83074 3.83770 3.84653 3.85117 3.85592 3.86610 3.87227 3.88568 3.89711 3.90307 3.91684 3.92160 3.92887 3.93376 3.94076 3.95215 3.96232 3.97681 3.98508 3.99060 4.00484 4.02424 4.03946 4.04373 4.05363 4.06511 4.07347 4.08094 4.09399 4.10778 4.11323 4.12773 4.13753 4.14274 4.14593 4.17072 4.17572 4.18681 4.19622 4.20177 4.20859 4.21838 4.22957 4.23210 4.24071 4.24226 4.26344 4.27222 4.28032 4.28958 4.29380 4.31025 4.31703 4.32916 4.33804 4.34512 4.35774 4.35971 4.36826 4.37869 4.38054 4.39118 4.39491 4.40588 4.41035 4.41709 4.42568 4.43207 4.44084 4.44680 4.45047 4.45669 4.46562 4.47547 4.48588 4.48918 4.49907 4.50419 4.52060 4.52909 4.53053 4.53603 4.54753 4.55126 4.56001 4.56490 4.58422 4.58682 4.60227 4.60630 4.61085 4.61465 4.62771 4.64248 4.65155 4.67347 4.67633 4.68285 4.68911 4.69226 4.72025 4.72330 4.72649 4.74295 4.75007 4.75924 4.76755 4.77741 4.78560 4.80698 4.81165 4.82616 4.84011 4.85489 4.86143 4.86238 4.87297 4.88590 4.88929 4.90141 4.91210 4.91336 4.91910 4.94502 4.96758 4.97199 4.98420 4.99463 5.00627 5.01210 5.02586 5.05852 5.07218 5.10994 5.11642 5.14458 5.16516 5.17681 5.18562 5.20005 5.20995 5.23707 5.26022 5.27135 5.28442 5.29841 5.36921 5.37944 5.40060 5.42468 5.44969 5.45520 5.47160 5.48515 5.49247 5.51545 5.56168 5.58621 5.61141 5.62649 5.68243 5.70816 5.72899 5.73791 5.76470 5.78652 5.81549 5.82596 5.83400 5.83997 5.84479 5.84802 5.85877 5.86768 5.86792 5.87882 5.90543 5.90716 5.92013 5.94420 5.96757 5.99230 6.02227 6.06458 6.13835 6.20315 6.20569 6.24806 6.44478 6.54971 6.59878 6.68997 7.12367 7.15942 7.17111 7.18980 7.20227 7.20577 7.22373 7.23402 7.24999 7.26580 7.28517 7.29203 7.30899 7.31685 7.32549 7.33522 7.34661 7.34826 7.36994 7.40108 7.41148 7.41439 7.42764 7.43497 7.44247 7.45074 7.45670 7.46740 7.47474 7.49939 7.50428 7.52123 7.52986 7.57563 7.58902 7.60740 7.62336 7.64183 7.64408 7.65298 7.66620 7.67437 7.69950 7.72059 7.76534 7.77916 7.79203 7.81319 7.85577 7.86430 7.87374 7.87788 7.90048 7.90812 7.91909 7.94209 7.95942 7.97117 7.98151 7.99665 8.00480 8.00950 8.02295 8.02917 8.06082 8.07766 8.10397 8.14590 8.18823 8.21972 8.25794 8.27496 8.29960 8.30139 8.34377 8.37604 8.39499 8.42333 8.44146 8.45799 8.46982 8.50513 8.58195 8.64939 8.69685 8.77258 8.80316 8.88881 8.89402 9.25566 9.37804 10.06306 10.21151 10.45839 10.50981 10.56403 10.58703 10.58970 10.67927 10.71602 10.79117 10.93132 10.99755 11.10727 11.30034 11.49108 12.30716 14.51680 14.59365 14.60024 14.93093 15.14810 24.04677 24.32669 24.35663 24.42235 24.47366 24.50594 24.51535 24.52398 24.54939 24.57511 24.62181 24.97025 24.97332 25.01565 25.16519 25.37355 25.41200 25.79306 26.12802 27.07810 28.24485 36.19687 36.22694 36.33009 50.35819 216.08439 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 -0.668635 -0.908527 -0.254393 -0.578685 -0.959840 0.801999 0.221336 -0.800709 -0.215215 -0.158460 0.073650 -0.068573 0.186662 -0.638367 -0.428619 1.046149 0.278718 -0.553015 -0.542545 -0.871063 -0.941290 0.584646 1.471471 0.114004 0.122839 0.133087 0.160069 0.140147 0.157158 0.117601 0.170459 0.165264 0.134619 0.153144 0.305643 0.181828 0.173352 0.153055 0.156157 0.156666 0.149453 0.230906 0.151903 0.160530 0.163727 0.152111 0.219582 -0.00000 -6.5280 -0.4782 3.7457 7.5415 -161.5580 -151.1584 -142.9391 -7.8530 -7.2047 0.2852 -9.6729 0.7268 8.9461 -7.8530 -7.2047 0.2852 -105.1415 -15.5239 12.5536 -33.6849 6.7591 3.8536 10.9347 0.9517 -8.8509 -5.4943 -9223.3467 -2019.0735 -1146.8226 54.0061 -4.1931 -50.5672 -12.2827 -38.8272 28.7799 -1830.3359 -1624.0797 -507.5120 -41.5957 -66.8342 -42.3171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 PAULAPLA 2021-07-22T00:00:00.000 0 Single Point ipconazole_RSS CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4623094 RMSD=3.490e-09 Dipole=-2.5884208,-0.6478433,1.2976101 Quadrupole=-7.1844309,1.2372727,5.9471582,-3.4906091,-7.1740629,-1.7435837 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3420805837 0.1161727305 -0.659862072 0 -1.2057109937 0.0091399244 -1.469756287 0 -0.2874437313 1.6559794185 0.8128661293 0 0.6122365944 1.8678226127 -0.189805075 0 1.6004082958 2.1381167096 1.8215933366 0 -1.8109163461 -0.0754749627 -0.1689300997 0 -3.2963513163 -0.4602746482 -0.3895757884 0 -1.2447825542 -1.2368281585 0.7388398467 0 -3.6991425993 -1.1264096543 0.9300356149 0 -2.49218734 -2.0231879435 1.2267989093 0 -4.2474822569 0.6082197616 -0.9789151882 0 -1.6736973203 1.2892733936 0.5324142538 0 -0.2376999986 -2.1772167731 0.0476636009 0 -4.9554616078 1.4827770831 0.0677552626 0 -5.3007457658 -0.0673806554 -1.8707855718 0 1.1530365591 -1.6169279519 -0.1454108464 0 0.3238806784 1.8103017927 1.9966097194 0 1.6783094596 -1.3747357183 -1.4187852081 0 1.9585128869 -1.3366859928 0.9648773073 0 2.9598041792 -0.8514916662 -1.5895763378 0 3.242879747 -0.8202140576 0.8186874729 0 1.7267744553 2.1449327872 0.4679089433 0 3.7237320208 -0.5754265713 -0.4627350405 0 -3.2278635006 -1.2640426547 -1.1345216631 0 -0.7468523968 -0.7914881512 1.6034725103 0 -4.6346614746 -1.6841572127 0.8481942708 0 -3.8299911596 -0.3785511509 1.717819066 0 -2.4078725893 -2.3034734633 2.2792187679 0 -2.5841743495 -2.9494815557 0.6498117817 0 -3.6452675914 1.2620008453 -1.6211516489 0 -2.1891249192 1.2786185885 1.4912381294 0 -2.0989435715 2.0733370845 -0.0928668245 0 -0.6473041576 -2.4999342735 -0.9122713697 0 -0.159136389 -3.0721215713 0.6747393519 0 -0.3491573861 0.4577880652 -1.3854405998 0 -4.2653890226 1.9775970941 0.7529829638 0 -5.6481257198 0.8854201541 0.6686521412 0 -5.5401569471 2.2614885485 -0.4315369552 0 -5.8987269007 -0.779941487 -1.2919906601 0 -4.8323362585 -0.613346564 -2.6951062913 0 -5.9852097517 0.6711206553 -2.2996726351 0 -0.1894971562 1.6912491853 2.9376356274 0 1.076506295 -1.5857312757 -2.2953904588 0 1.5764911497 -1.5173161316 1.9639164385 0 3.3496580484 -0.6578324663 -2.5810324698 0 3.8521591218 -0.6000743043 1.6860042556 0 2.6491924194 2.3651242783 -0.0453745923