Gaussian 16 GINC-HAMILTON08 APULGAR Optimization terbinafine CONF15 water EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 79 79 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C21H26N)] C1[X(C21H26N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 266.23139999999984 1 1 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.3882,-1.2931,-.3114;1.9172,-.7751,1.0205;2.2845,.6589,1.2459;1.5177,1.7172,.6721;1.9205,3.0585,.913;-4.6874,-1.773,-1.0363;1.6731,-2.5627,-.6888;3.3703,.9546,2.0306;.3644,1.4991,-.1215;3.8593,-1.4818,-.3435;3.0555,3.314,1.7173;3.762,2.2852,2.2706;1.1746,4.1213,.3528;-5.2806,-2.7335,-2.0726;-4.7556,-.335,-1.5617;-5.4649,-1.8832,.2792;.2545,-2.2836,-1.0393;-.3374,2.5482,-.6503;.0701,3.8749,-.4141;-3.2863,-2.1298,-.7945;-.773,-2.7058,-.2978;-2.1287,-2.4054,-.5912;2.3708,-1.4196,1.772;.8405,-.9275,1.0643;2.2111,-2.9737,-1.5425;1.7718,-3.2486,.1519;3.9392,.1471,2.475;.0107,.4949,-.3142;4.1509,-1.788,-1.3435;4.1303,-2.2485,.3771;4.3495,-.5458,-.0951;3.351,4.3411,1.8929;4.6238,2.4836,2.8931;1.4927,5.1382,.5464;-4.7481,-2.6717,-3.022;-6.3258,-2.4774,-2.2544;-5.2417,-3.7662,-1.7255;-4.3385,.3708,-.8427;-4.2109,-.2276,-2.5;-5.7956,-.0577,-1.7413;-5.0603,-1.2114,1.0369;-6.5097,-1.6147,.1144;-5.4357,-2.8991,.6739;.0798,-1.6973,-1.9354;-1.2159,2.3547,-1.2516;-.4945,4.6946,-.8373;-.583,-3.2938,.5955;2.1611,-.5963,-1.0275; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600376/Gau-1713460.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600376/" chk=opt-b3lyp-pople.chk #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 terbinafine CONF15 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 48 14 12 12 12 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 1 1 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 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 1.0078250 1.0078250 2 0 0 0 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 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 -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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.5047 1.5052 1.4836 1.0246 1.4973 1.089 1.0883 1.4274 1.3719 1.421 1.4169 1.4144 1.4141 1.5325 1.5324 1.5321 1.4659 1.4877 1.0896 1.0896 1.4076 1.0831 1.3685 1.082 1.0858 1.0864 1.0854 1.3652 1.0831 1.0814 1.367 1.083 1.0903 1.0913 1.0902 1.0905 1.0903 1.0912 1.0904 1.0913 1.0903 1.3356 1.085 1.4078 1.082 1.0816 1.2072 1.4193 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 48 10 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 111.3209 111.9197 108.3707 111.0014 107.0431 106.927 112.7158 106.0651 107.2811 111.1422 111.7615 107.5476 121.1822 119.1268 119.6875 118.6486 123.2533 118.0965 119.6303 119.5207 120.8474 109.8192 109.823 109.2063 109.8346 109.119 109.0181 110.725 106.263 107.1294 110.9179 112.7239 108.803 121.4349 119.3095 119.2556 121.0517 120.5749 118.3696 108.7856 108.8281 109.4628 110.1768 109.4322 110.1308 120.6345 118.8465 120.5175 119.9531 119.5544 120.4925 120.8627 118.6808 120.456 111.3627 109.6521 111.3853 108.0281 108.2635 108.0286 111.3638 111.425 109.7167 108.2121 107.9722 108.0262 111.3496 109.7819 111.3631 107.9755 108.215 108.0325 122.9199 116.7105 120.3641 120.6115 119.5994 119.7885 119.855 120.3134 119.8312 123.5817 119.5467 116.8569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 A87 A88 6 20 6 20 20 22 20 22 22 21 22 21 18 9 18 9 -1 -1 -2 -2 179.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0316 179.763 177.6509 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -162.9789 75.187 -39.5323 72.1481 -49.686 -164.4053 -45.5185 -167.3526 77.9281 71.0345 -168.4335 -52.2504 -163.5795 -43.0475 73.1357 -47.2278 73.3042 -170.5127 -176.0585 63.8817 -56.5264 58.8917 -61.1682 178.4238 -57.5315 -177.5913 62.0006 80.3387 -100.3514 -160.7442 18.5657 -40.583 138.7269 -179.5464 0.9247 1.1475 -178.3814 179.7596 -0.217 -0.92 179.1034 -0.4901 179.9648 179.0632 -0.4819 -179.9823 0.7365 0.4864 -178.7948 -0.42 -179.9767 179.1189 -0.4378 0.1682 179.9006 -179.3712 0.3612 58.8348 -60.6737 179.803 179.7189 60.2104 -59.3129 -60.7837 179.7078 60.1845 -179.9616 -59.0309 60.5568 59.1613 -179.9079 -60.3203 -60.2898 60.6409 -179.7714 179.792 -60.6888 58.91 -59.3332 60.186 179.7848 60.1796 179.6988 -60.7023 84.3241 -98.9539 -36.1457 140.5763 -155.3659 21.3561 -112.5115 66.6384 129.7674 -51.0826 7.4799 -173.3702 -0.0012 -179.9191 179.9754 0.0575 -0.169 -179.8948 179.1277 -0.5982 0.6783 -179.4046 -179.7724 0.1447 0.1591 179.9321 -179.5685 0.2044 177.548 -1.0155 -1.5719 179.8645 -0.1619 -179.936 179.5635 -0.2106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1671.4998534153 48 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= 640 RedAO= T EigKep= 1.30D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.19D-07 NBFU= 634 Berny optimization. local minimum Step number 23 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00091 0.00210 0.00315 0.00339 0.00340 0.00466 0.00546 0.00926 0.01057 0.01178 0.01446 0.01621 0.01812 0.01868 0.02000 0.02065 0.02075 0.02135 0.02162 0.02213 0.02241 0.02251 0.02266 0.02305 0.02346 0.02428 0.02806 0.03380 0.03771 0.03989 0.04314 0.04484 0.04736 0.04902 0.04994 0.05434 0.05509 0.05512 0.05519 0.05590 0.05681 0.05682 0.05689 0.06005 0.06062 0.06220 0.07322 0.08015 0.09290 0.09678 0.12601 0.12993 0.14005 0.14835 0.15425 0.15758 0.15965 0.15985 0.15992 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16024 0.16050 0.16105 0.16239 0.16850 0.17303 0.18327 0.21006 0.21960 0.22036 0.22229 0.22512 0.22662 0.23346 0.24482 0.24738 0.25503 0.25983 0.26617 0.29235 0.29498 0.29809 0.32325 0.33262 0.34167 0.34662 0.34668 0.34689 0.34760 0.34774 0.34778 0.34781 0.34785 0.34843 0.34863 0.34909 0.35041 0.35073 0.35243 0.35254 0.35360 0.35396 0.35450 0.35618 0.35630 0.35675 0.35766 0.35813 0.35876 0.35984 0.36698 0.38334 0.40606 0.41302 0.41866 0.42570 0.43037 0.43621 0.43686 0.48608 0.49345 0.49652 0.50851 0.53121 0.59253 0.66557 1.13831 -1.14992515e-04 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-0.47405 2.64500 -2.56629 0.55276 -2.00170 1.13423 2.22821 -0.91905 0.08784 -3.05941 -0.00592 3.14106 3.13070 -0.00550 -0.00022 -3.13840 3.13275 -0.00543 0.01378 -3.13326 -3.13174 0.00441 0.00633 -3.14048 -3.13242 0.00396 3.13492 0.00378 -0.00080 -3.13194 -0.00904 3.13773 3.12914 -0.00727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000068 0.001508 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.014970e-07 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.525 1.5212 1.4961 1.0248 1.5041 1.0889 1.0879 1.4342 1.3797 1.4344 1.4234 1.4203 1.4206 1.545 1.5441 1.5441 1.4695 1.4922 1.0911 1.0901 1.4129 1.0845 1.3765 1.0828 1.0884 1.0891 1.0874 1.3731 1.0848 1.0838 1.3746 1.0849 1.093 1.0939 1.093 1.0931 1.0931 1.0938 1.0931 1.0938 1.0931 1.3413 1.0865 1.414 1.0842 1.084 1.2102 1.4201 1.0883 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 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120.9282 118.4879 120.5837 110.986 109.4404 110.9834 108.4159 108.5215 108.4187 110.9632 110.9697 109.5366 108.4863 108.4029 108.4062 110.97 109.5281 110.9766 108.3799 108.5038 108.4058 123.1472 116.4908 120.3612 120.671 119.6513 119.6774 119.8854 120.3121 119.8018 123.9529 119.2613 116.7833 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A85 A86 A87 6 20 6 20 22 20 22 21 22 18 9 18 -1 -1 -2 179.3691 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001 179.9673 180.5686 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 -161.4343 76.7963 -38.289 73.4626 -48.3069 -163.3921 -44.4053 -166.1748 78.74 71.7619 -167.6739 -51.5444 -162.7595 -42.1953 73.9342 -45.6771 74.8872 -168.9834 -174.4742 65.5333 -54.7002 60.4237 -59.5688 -179.8023 -56.429 -176.4215 63.345 78.9134 -100.772 -162.7419 17.5726 -41.1098 139.2048 -178.3486 2.0 1.3349 -178.3165 178.9498 -0.7656 -0.7399 179.5446 -0.8941 179.5168 178.7764 -0.8127 -179.6757 0.8271 0.6715 -178.8257 -0.1613 -179.9407 179.421 -0.3583 0.3085 -179.8516 -179.2747 0.5653 59.2114 -60.4055 179.9758 179.8182 60.2013 -59.4173 -60.4323 179.9508 60.3321 -179.9917 -59.2963 60.3601 59.4731 -179.8316 -60.1752 -60.3768 60.3185 179.9749 -179.9599 -60.3414 59.3134 -59.3991 60.2195 179.8743 60.3853 -179.9962 -60.3414 92.8734 -88.417 -27.1351 151.5744 -147.0122 31.6973 -114.694 64.9817 127.6614 -52.6629 5.0281 -175.2963 -0.3396 179.9693 179.3757 -0.3153 -0.0125 -179.8168 179.4931 -0.3112 0.79 -179.522 -179.4351 0.2529 0.3627 -179.9359 -179.4739 0.2275 179.618 0.2168 -0.0456 -179.4468 -0.5186 179.7784 179.2856 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0473824631 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 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.3882,-1.2931,-.3114;1.9172,-.7751,1.0205;2.2845,.6589,1.246;1.5177,1.7172,.6721;1.9205,3.0585,.913;-4.6874,-1.7729,-1.0363;1.6731,-2.5626,-.6888;3.3703,.9546,2.0306;.3644,1.4991,-.1215;3.8593,-1.4818,-.3435;3.0555,3.314,1.7173;3.7619,2.2852,2.2706;1.1746,4.1213,.3528;-5.2806,-2.7335,-2.0726;-4.7556,-.335,-1.5617;-5.4649,-1.8832,.2792;.2545,-2.2836,-1.0393;-.3374,2.5482,-.6503;.0701,3.8749,-.4141;-3.2863,-2.1298,-.7945;-.773,-2.7058,-.2978;-2.1287,-2.4054,-.5912;2.3708,-1.4196,1.772;.8405,-.9275,1.0643;2.2112,-2.9737,-1.5425;1.7718,-3.2486,.1519;3.9392,.1471,2.4749;.0107,.4949,-.3142;4.1509,-1.788,-1.3435;4.1303,-2.2485,.3771;4.3495,-.5458,-.0951;3.351,4.3412,1.8929;4.6238,2.4836,2.8931;1.4927,5.1382,.5464;-4.7481,-2.6718,-3.022;-6.3258,-2.4774,-2.2543;-5.2417,-3.7662,-1.7255;-4.3385,.3708,-.8427;-4.2109,-.2276,-2.5;-5.7956,-.0577,-1.7413;-5.0603,-1.2114,1.0369;-6.5097,-1.6147,.1144;-5.4357,-2.8991,.6739;.0798,-1.6973,-1.9354;-1.2159,2.3547,-1.2516;-.4945,4.6946,-.8373;-.583,-3.2938,.5955;2.1611,-.5963,-1.0275; 0.000000 1.504722 0.000000 2.499255 1.497330 0.000000 3.284326 2.548052 1.427376 0.000000 4.544676 3.835085 2.449804 1.421003 0.000000 7.128786 6.989056 7.728518 7.321420 8.414634 0.000000 1.505162 2.485289 3.807257 4.493681 5.850118 6.418756 0.000000 3.391450 2.474641 1.371903 2.420581 2.788771 9.042812 4.758883 0.000000 3.453725 2.981190 2.502588 1.416891 2.433780 6.087969 4.304919 3.736814 0.000000 1.483552 2.476248 3.096587 4.092456 5.094335 8.579708 2.463129 3.436815 4.598907 0.000000 5.078064 4.301446 2.804751 2.450970 1.414427 9.665023 6.498912 2.400842 3.730633 5.281403 0.000000 4.621517 3.785674 2.424404 2.813286 2.415003 9.939604 6.051705 1.407609 4.228936 4.586236 1.365192 0.000000 5.588320 4.997184 3.744067 2.449338 1.414118 8.428167 6.782927 4.202849 2.785175 6.251988 2.459983 3.707273 0.000000 7.999212 8.075362 8.930414 8.576674 9.711643 1.532453 7.092164 10.260482 7.320337 9.385932 10.973938 11.216905 9.723143 0.000000 7.315394 7.168538 7.644226 6.968224 7.887323 1.532407 6.859498 8.977675 5.626041 8.775910 9.223962 9.700575 7.661002 2.507809 0.000000 7.897302 7.501471 8.212750 7.865966 8.908663 1.532082 7.235288 9.443558 6.751306 9.353578 10.083452 10.318658 8.952136 2.507602 2.507743 0.000000 2.462446 3.046815 4.242819 4.531100 5.926595 4.968181 1.487706 5.442331 3.893975 3.757932 6.839460 6.643185 6.618654 5.648681 5.400991 5.882999 0.000000 4.722238 4.349644 3.746984 2.425012 2.793206 6.143638 5.492253 4.844975 1.368496 5.826505 4.207577 5.040385 2.401358 7.372596 5.353944 6.840495 4.883466 0.000000 5.665039 5.205071 4.242936 2.816232 2.418989 7.410786 6.639855 5.039442 2.411818 6.561877 3.710799 4.833695 1.366952 8.663272 6.506044 8.017010 6.192930 1.407826 0.000000 5.756191 5.675067 6.555502 6.326871 7.546153 1.465863 4.979429 7.861691 5.191283 7.189160 8.727193 8.863726 7.764782 2.444410 2.443050 2.441252 3.552598 5.531837 6.889662 0.000000 3.462550 3.564106 4.801325 5.074565 6.476715 4.091209 2.481330 5.998965 4.359588 4.791558 7.413304 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AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.4301,2.2671,-.6136;-1.6444,1.5785,.7301;-2.6792,.4893,.6578;-2.3598,-.8014,.1202;-3.399,-1.7873,.0449;5.1106,-.6508,.2335;-.108,3.0191,-.6426;-3.9566,.7449,1.1121;-1.0613,-1.1616,-.338;-2.5724,3.1655,-.969;-4.7008,-1.4718,.5173;-4.9726,-.2348,1.0475;-3.1068,-3.0689,-.4937;6.3583,.061,-.3354;4.7498,-1.8595,-.6571;5.3975,-1.1301,1.6731;1.0475,2.0768,-.7023;-.8114,-2.4139,-.8517;-1.8427,-3.3776,-.9368;3.983,.2914,.2503;1.9466,1.9554,.2856;3.0476,1.0592,.2502;-1.943,2.3674,1.4187;-.6739,1.1998,1.0433;-.1409,3.6505,-1.5318;-.0901,3.653,.2441;-4.1869,1.7214,1.5238;-.245,-.4524,-.2807;-2.4096,3.5488,-1.9745;-2.6013,3.9818,-.2487;-3.4967,2.5937,-.9338;-5.475,-2.2291,.454;-5.965,.0002,1.4141;-3.9044,-3.8024,-.5459;6.1799,.407,-1.3568;7.2009,-.6365,-.349;6.6324,.9218,.2799;3.8682,-2.3791,-.2729;4.5455,-1.5424,-1.683;5.5862,-2.5643,-.6736;4.5275,-1.6384,2.0969;6.2366,-1.8318,1.6644;5.6577,-.289,2.321;1.1329,1.4709,-1.6001;.1872,-2.6648,-1.1914;-1.631,-4.3584,-1.3471;1.8388,2.5646,1.1809;-1.3773,1.5387,-1.3326; 0.4028695 0.1347303 0.1087743 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= 658 658 658 658 658 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.45D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.95D-07 NBFU= 634 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= 658 658 658 658 658 MxSgAt= 48 MxSgA2= 48. 1 -2.38114415e+00 3.78849037e+00 -9.62492682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 7 6 6 6 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 1 1 0.001896337 0.001930867 -0.004600882 -0.004131135 -0.000413628 0.007835147 -0.001652696 -0.001101618 0.000153814 -0.001527081 -0.005117384 -0.001077863 0.002137956 0.004921807 0.001023377 0.003671439 -0.001028121 0.000712787 -0.002004455 -0.006244845 -0.002506619 0.004042061 -0.002245134 0.003137051 -0.001328800 -0.005751028 -0.000476610 0.008024441 -0.000060950 -0.000733878 0.000598047 0.005120358 0.000361416 0.004124208 -0.001278764 0.002988258 0.001777166 0.004435146 0.001230847 -0.002832664 -0.003328894 -0.004036845 -0.000810117 0.005550192 -0.001904912 -0.003634451 -0.000151064 0.004789457 0.001573221 -0.000287348 -0.002840686 -0.004436449 0.000683712 -0.002930611 -0.003515337 0.002878359 -0.002909652 -0.001874180 0.000375705 -0.000272605 -0.004975344 -0.000452096 0.001083872 0.003836056 -0.001480579 0.001363461 0.000589398 -0.000419594 -0.000309397 0.000448327 0.000084077 -0.000783955 0.000417685 -0.000210850 -0.000859245 0.000066605 0.000194856 0.000699408 0.000600607 -0.000718249 0.000266766 0.000076570 -0.000316002 0.000042729 -0.000036480 -0.000600817 -0.001876745 -0.000327858 -0.001398242 0.001435146 0.000032503 0.001397953 0.000631430 0.000038563 0.001334068 -0.000019965 0.001383909 0.000212951 0.000978619 0.000716148 0.001139534 0.000396288 0.001349589 0.000394573 -0.001398308 -0.001772807 0.000737281 -0.000088555 0.000397405 -0.001638881 0.001079099 0.000963285 0.000718563 0.001534244 0.001226718 -0.000442882 -0.001568828 -0.001978986 0.000092056 -0.000241629 0.001164831 0.001276237 0.000920488 -0.001757472 0.000467867 -0.000734058 0.000459212 -0.001941888 0.000280971 0.000101567 0.000979864 -0.000510354 -0.001372782 -0.000045631 -0.000825677 -0.000979703 0.001310064 -0.000746414 0.000333164 -0.000527520 0.001153168 -0.001098219 0.000965918 0.000156451 0.008024441 0.002260489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.718699175342 -870.718699691293 -0.000000515951 -870.718699694930 -0.000000003637 -870.718699695999 -0.000000001069 -870.718699696264 -0.000000000265 -870.718699696269 -0.000000000005 -870.718699696337 -0.000000000068 -870.718699696 7 8.664833869791e+02 -5.316108136955e+03 1.919682921085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT156716S 2024-12-24T00:35:41.000 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 48 N C C C 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 H H 0.157811 -0.703136 0.506473 0.213594 0.142400 0.840587 -0.680477 -0.186288 -0.174196 -0.342148 -0.281456 -0.361013 0.083560 -0.600346 -0.607643 -0.615438 0.016284 -0.294795 -0.539472 -0.133199 -0.491622 0.135034 0.233375 0.246076 0.225043 0.234257 0.163255 0.213140 0.197677 0.207837 0.209201 0.162031 0.166298 0.160462 0.155381 0.158045 0.159105 0.157244 0.157151 0.159115 0.155653 0.158374 0.158321 0.186502 0.172431 0.164796 0.194971 0.359746 1.00000 -14.43335 -10.22970 -10.22782 -10.21344 -10.20680 -10.20456 -10.19772 -10.19726 -10.19302 -10.19283 -10.18404 -10.18248 -10.18108 -10.18042 -10.18024 -10.18003 -10.17885 -10.17735 -10.17285 -10.15780 -10.15742 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1.62973 1.63323 1.64113 1.64561 1.65939 1.66179 1.66775 1.66916 1.67630 1.68763 1.69138 1.70599 1.70786 1.71840 1.73528 1.73704 1.74400 1.74765 1.74839 1.75213 1.75896 1.76734 1.77449 1.77724 1.79817 1.80417 1.81031 1.81319 1.82001 1.83206 1.83538 1.84211 1.86024 1.87372 1.88664 1.88889 1.89004 1.90735 1.91362 1.91891 1.92154 1.92564 1.93251 1.94210 1.94526 1.95313 1.95451 1.96284 1.97515 1.98338 1.99000 1.99449 1.99794 2.00328 2.01717 2.02589 2.03804 2.06874 2.08371 2.09026 2.10020 2.11003 2.11514 2.11965 2.12459 2.12999 2.15408 2.16135 2.18012 2.18535 2.19323 2.19650 2.19868 2.20745 2.21476 2.23305 2.24182 2.26597 2.27475 2.28635 2.29051 2.30307 2.32494 2.35250 2.38333 2.39309 2.39954 2.40521 2.41514 2.42357 2.42949 2.43909 2.44545 2.45239 2.46759 2.48049 2.48762 2.49166 2.50163 2.51358 2.52611 2.53080 2.53653 2.54349 2.55153 2.55194 2.55416 2.55592 2.56944 2.57246 2.58106 2.59574 2.60462 2.62101 2.62146 2.63937 2.65154 2.65495 2.65780 2.67924 2.68398 2.69367 2.70005 2.70656 2.71181 2.71596 2.72227 2.72431 2.74053 2.74271 2.74593 2.75147 2.75922 2.76242 2.77091 2.77922 2.78120 2.79221 2.79469 2.80832 2.81659 2.83443 2.83715 2.84228 2.85308 2.86248 2.87150 2.89580 2.89923 2.90529 2.90896 2.91550 2.92993 2.93825 2.95187 2.95500 2.95617 2.97490 2.99385 3.01454 3.02477 3.03358 3.04766 3.06308 3.07685 3.08468 3.09227 3.09802 3.11288 3.12758 3.16740 3.18732 3.19940 3.21179 3.21621 3.22516 3.26636 3.27632 3.30221 3.35169 3.39293 3.39832 3.40487 3.46125 3.48236 3.50101 3.52135 3.54441 3.55196 3.58566 3.59732 3.63074 3.63654 3.64382 3.68050 3.77223 3.78560 3.79788 3.79994 3.80302 3.80959 3.82056 3.83366 3.83505 3.83628 3.86526 3.87628 3.97587 4.03985 4.04940 4.06617 4.12805 4.22655 4.25331 4.29281 4.29482 4.31669 4.39747 4.43180 4.67804 4.70166 4.74115 4.82717 4.83762 23.50889 23.54827 23.78902 23.80719 23.83525 23.89374 23.90269 23.91846 23.93395 23.96676 23.96839 23.97102 23.97266 23.99960 24.01545 24.11318 24.12327 24.18387 24.19422 24.22138 25.12757 35.46078 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 48 N C C C 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 H H 0.157017 -0.700047 0.522117 0.170066 0.128933 0.816287 -0.679453 -0.188470 -0.169392 -0.340780 -0.268110 -0.365911 0.075461 -0.607808 -0.611852 -0.609887 0.026918 -0.257862 -0.550082 -0.122856 -0.474366 0.118539 0.231999 0.245549 0.225948 0.233686 0.165390 0.214797 0.198751 0.207261 0.207802 0.164421 0.168428 0.162571 0.156699 0.159573 0.160188 0.157895 0.157366 0.160424 0.155970 0.159015 0.158895 0.187037 0.175036 0.166986 0.194899 0.354951 1.00000 -2.36870930e+00 3.79259644e+00 -9.93809332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0207 9.6398 -2.5260 11.6428 -92.2802 -90.1713 -127.4685 -20.2134 1.1319 -1.0577 11.0265 13.1354 -24.1618 -20.2134 1.1319 -1.0577 -37.9608 89.4659 -15.1004 -73.2349 -14.7108 19.2376 -2.1691 34.0944 -28.0896 4.4611 -8865.0844 -2621.0085 -684.9657 -221.1734 -89.2224 -119.9933 12.6911 13.7966 -33.0878 -1952.0907 -1812.6614 -576.2655 11.6712 58.0408 -63.7414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -870.7186997 3.292E-9 1.208E-4 20.1889083,-3.354314,-16.8345943,-9.3227296,5.5944016,0.6885913 C01 [X(C21H26N1)] 4.0488612 -2.084276 -0.4947167 -0.000137622 0.000391925 -0.000259502 -0.000019335 -0.000320713 0.000335852 -0.000003839 0.000144305 -0.000068640 -0.000092646 -0.000133737 0.000064944 0.000037267 0.000087687 0.000056526 0.000207396 -0.000127711 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0.000000255 -0.000011823 -0.000032065 0.000011230 -0.000024600 -0.000001226 0.000003816 0.000050784 0.000068188 0.000075832 0.000042560 0.000034672 0.000010407 0.000082585 0.000030837 -0.000003256 -0.000078087 0.000017540 -0.000013122 -0.000068064 0.000073314 0.000039313 -0.000065995 0.000048530 0.000028507 -0.000037253 -0.000086806 0.000081666 -0.000028674 -0.000064644 0.000038301 0.000025824 -0.000079875 -0.000008006 -0.000042331 0.000001169 0.000014065 0.000019179 0.000003618 -0.000026814 -0.000022015 0.000056056 0.000023072 -0.000009648 -0.000054134 0.000016280 -0.000027114 0.000054460 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.3997,-1.2611,-.3233;1.9705,-.7723,1.056;2.3426,.665,1.2967;1.562,1.7346,.7458;1.9882,3.0839,.9807;-4.7499,-1.8226,-1.0841;1.6419,-2.5181,-.7229;3.4584,.952,2.0558;.3788,1.53,-.0185;3.8787,-1.4707,-.4059;3.1498,3.3268,1.7611;3.8657,2.2837,2.2947;1.2354,4.1581,.4353;-5.3511,-2.9253,-1.984;-4.8383,-.4589,-1.803;-5.5254,-1.761,.2498;.2172,-2.2104,-1.0426;-.3293,2.594,-.5298;.1031,3.9218,-.3074;-3.3401,-2.1361,-.8131;-.813,-2.6702,-.3171;-2.1742,-2.3819,-.6011;2.4604,-1.4358,1.767;.8965,-.9328,1.122;2.1593,-2.9158,-1.5973;1.7465,-3.2215,.1034;4.0383,.1368,2.4745;.013,.5276,-.2021;4.1346,-1.722,-1.4335;4.1458,-2.2862,.2648;4.3834,-.554,-.1103;3.458,4.3531,1.93;4.7472,2.4727,2.8962;1.5725,5.1725,.6202;-4.8195,-2.9857,-2.9372;-6.4012,-2.6966,-2.1879;-5.2989,-3.9014,-1.4949;-4.4178,.3377,-1.1836;-4.2975,-.4815,-2.7527;-5.886,-.2205,-2.0077;-5.1176,-.9859,.9039;-6.5756,-1.5278,.0517;-5.4775,-2.7185,.7748;.0405,-1.577,-1.9075;-1.2292,2.4119,-1.1063;-.4633,4.749,-.7197;-.615,-3.2959,.551;2.1545,-.5337,-1.0024; Gaussian 16 GINC-HAMILTON08 APULGAR Optimization terbinafine CONF15 water EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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Optimization terbinafine CONF15 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 48 14 12 12 12 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 1 1 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 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 1.0078250 1.0078250 2 0 0 0 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 1 1 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.525 1.5212 1.4961 1.0248 1.5041 1.0889 1.0879 1.4342 1.3797 1.4344 1.4234 1.4203 1.4206 1.545 1.5441 1.5441 1.4695 1.4922 1.0911 1.0901 1.4129 1.0845 1.3765 1.0828 1.0884 1.0891 1.0874 1.3731 1.0848 1.0838 1.3746 1.0849 1.093 1.0939 1.093 1.0931 1.0931 1.0938 1.0931 1.0938 1.0931 1.3413 1.0865 1.414 1.0842 1.084 1.2102 1.4201 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 48 10 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 111.2328 111.9068 107.725 111.2346 107.0511 107.4279 112.4191 105.5843 106.586 111.4911 112.0579 108.3426 121.0985 119.1411 119.7597 118.4841 123.4729 118.0421 119.5944 119.4042 121.0 109.69 109.6477 109.173 109.7658 109.2201 109.3276 111.1958 105.989 106.6365 110.8653 112.7695 109.0735 121.4822 119.2387 119.2785 121.063 120.3295 118.6057 108.4703 108.2613 109.0026 110.5476 110.0094 110.4921 120.6647 118.6646 120.6703 120.0006 119.5157 120.483 120.9282 118.4879 120.5837 110.986 109.4404 110.9834 108.4159 108.5215 108.4187 110.9632 110.9697 109.5366 108.4863 108.4029 108.4062 110.97 109.5281 110.9766 108.3799 108.5038 108.4058 123.1472 116.4908 120.3612 120.671 119.6513 119.6774 119.8854 120.3121 119.8018 123.9529 119.2613 116.7833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A85 A86 A87 A88 6 20 6 20 20 22 20 22 22 21 22 21 18 9 18 9 -1 -1 -2 -2 179.3691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9673 180.5686 178.4385 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -161.4343 76.7963 -38.289 73.4626 -48.3069 -163.3921 -44.4053 -166.1748 78.74 71.7619 -167.6739 -51.5444 -162.7595 -42.1953 73.9342 -45.6771 74.8872 -168.9834 -174.4742 65.5333 -54.7002 60.4237 -59.5688 -179.8023 -56.429 -176.4215 63.345 78.9134 -100.772 -162.7419 17.5726 -41.1098 139.2048 -178.3486 2.0 1.3349 -178.3165 178.9498 -0.7656 -0.7399 179.5446 -0.8941 179.5168 178.7764 -0.8127 -179.6757 0.8271 0.6715 -178.8257 -0.1613 -179.9407 179.421 -0.3583 0.3085 -179.8516 -179.2747 0.5653 59.2114 -60.4055 179.9758 179.8182 60.2013 -59.4173 -60.4323 179.9508 60.3321 -179.9917 -59.2963 60.3601 59.4731 -179.8316 -60.1752 -60.3768 60.3185 179.9749 -179.9599 -60.3414 59.3134 -59.3991 60.2195 179.8743 60.3853 -179.9962 -60.3414 92.8734 -88.417 -27.1351 151.5744 -147.0122 31.6973 -114.694 64.9817 127.6614 -52.6629 5.0281 -175.2963 -0.3396 179.9693 179.3757 -0.3153 -0.0125 -179.8168 179.4931 -0.3112 0.79 -179.522 -179.4351 0.2529 0.3627 -179.9359 -179.4739 0.2275 179.618 0.2168 -0.0456 -179.4468 -0.5186 179.7784 179.2856 -0.4174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00166 0.00264 0.00270 0.00371 0.00401 0.00405 0.00466 0.00775 0.01379 0.01542 0.01561 0.01658 0.01696 0.01824 0.02021 0.02078 0.02230 0.02315 0.02373 0.02471 0.02505 0.02628 0.02746 0.02768 0.02857 0.03176 0.03862 0.03917 0.04100 0.04315 0.04378 0.04493 0.04500 0.04503 0.04509 0.04519 0.04621 0.04630 0.04639 0.04644 0.04732 0.04762 0.04832 0.05140 0.05891 0.06322 0.07757 0.07937 0.08177 0.08995 0.10858 0.11103 0.11341 0.11831 0.11920 0.11934 0.12110 0.12117 0.12242 0.12252 0.12422 0.12445 0.12570 0.12804 0.13160 0.13385 0.13623 0.14266 0.14745 0.14805 0.15409 0.15789 0.16126 0.16756 0.17310 0.17367 0.17387 0.18160 0.18581 0.18842 0.19024 0.19584 0.19796 0.19974 0.20319 0.22784 0.23328 0.24395 0.26322 0.27167 0.27266 0.27334 0.27462 0.27729 0.30073 0.31652 0.32728 0.33187 0.33192 0.33206 0.33251 0.33389 0.33400 0.33601 0.33638 0.34079 0.34086 0.34196 0.34423 0.34508 0.34743 0.34787 0.34928 0.34961 0.35150 0.35325 0.35371 0.35538 0.35609 0.35658 0.35688 0.35801 0.35856 0.35962 0.36970 0.38900 0.39283 0.39918 0.42195 0.42686 0.47927 0.48359 0.49448 0.50326 0.59122 0.59792 1.03561 Angle between quadratic step and forces= 79.02 degrees. 1 2 3 4 0.06581345 0.00242606 0.00000233 0.00000000 0.00132224 0.00000782 0.00000772 0.00000772 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 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 2.88183 2.87468 2.82716 1.93668 2.84232 2.05780 2.05585 2.71025 2.60720 2.71061 2.68977 2.68399 2.68448 2.91967 2.91798 2.91801 2.77701 2.81984 2.06183 2.06007 2.66999 2.04933 2.60114 2.04612 2.05672 2.05804 2.05493 2.59473 2.05006 2.04803 2.59765 2.05015 2.06555 2.06718 2.06549 2.06565 2.06560 2.06706 2.06569 2.06704 2.06561 2.53468 2.05315 2.67209 2.04881 2.04852 2.28691 2.68353 2.05658 1.94138 1.95314 1.88016 1.94141 1.86839 1.87497 1.96208 1.84279 1.86028 1.94589 1.95578 1.89093 2.11357 2.07940 2.09020 2.06794 2.15501 2.06022 2.08732 2.08400 2.11185 1.91445 1.91371 1.90543 1.91577 1.90625 1.90813 1.94073 1.84986 1.86116 1.93496 1.96820 1.90369 2.12026 2.08111 2.08180 2.11295 2.10015 2.07006 1.89316 1.88952 1.90245 1.92942 1.92003 1.92845 2.10600 2.07109 2.10609 2.09441 2.08594 2.10282 2.11060 2.06800 2.10458 1.93707 1.91010 1.93702 1.89221 1.89406 1.89226 1.93667 1.93679 1.91177 1.89344 1.89199 1.89204 1.93679 1.91163 1.93691 1.89159 1.89375 1.89204 2.14932 2.03315 2.10070 2.10611 2.08831 2.08877 2.09240 2.09984 2.09094 2.16339 2.08150 2.03825 3.13058 3.14102 3.15152 3.11434 -2.81756 1.34035 -0.66827 1.28216 -0.84311 -2.85173 -0.77502 -2.90030 1.37427 1.25248 -2.92646 -0.89962 -2.84069 -0.73645 1.29039 -0.79721 1.30703 -2.94932 -3.04515 1.14377 -0.95470 1.05459 -1.03967 -3.13814 -0.98487 -3.07914 1.10558 1.37730 -1.75880 -2.84038 0.30670 -0.71750 2.42958 -3.11277 0.03491 0.02330 -3.11221 3.12326 -0.01336 -0.01291 3.13365 -0.01560 3.13316 3.12024 -0.01418 -3.13593 0.01444 0.01172 -3.12110 -0.00282 -3.14056 3.13149 -0.00625 0.00538 -3.13900 -3.12893 0.00987 1.03343 -1.05427 3.14117 3.13842 1.05071 -1.03703 -1.05474 3.14073 1.05299 -3.14145 -1.03492 1.05348 1.03800 -3.13865 -1.05025 -1.05377 1.05276 3.14115 -3.14089 -1.05316 1.03521 -1.03671 1.05103 3.13940 1.05392 -3.14153 -1.05316 1.62095 -1.54317 -0.47360 2.64547 -2.56585 0.55322 -2.00179 1.13414 2.22811 -0.91914 0.08776 -3.05950 -0.00593 3.14106 3.13070 -0.00550 -0.00022 -3.13840 3.13275 -0.00543 0.01379 -3.13325 -3.13173 0.00441 0.00633 -3.14047 -3.13241 0.00397 3.13492 0.00378 -0.00080 -3.13194 -0.00905 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1000 662 79 79 1659.2555920702 48 48 48 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 -0.0470823386 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.524998 0.000000 2.517430 1.504088 0.000000 3.289172 2.558832 1.434204 0.000000 4.555046 3.856992 2.465085 1.434391 0.000000 7.211949 7.130722 7.884229 7.472820 8.587207 0.000000 1.521215 2.513965 3.834287 4.499843 5.865522 6.439714 0.000000 3.417381 2.487331 1.379672 2.434086 2.803960 9.215988 4.802305 0.000000 3.459409 2.998126 2.516889 1.423363 2.450121 6.219292 4.298728 3.757744 0.000000 1.496067 2.503254 3.133659 4.119181 5.122634 8.662453 2.490156 3.479375 4.626511 0.000000 5.094667 4.323267 2.819995 2.467182 1.420305 9.849742 6.527355 2.412811 3.751484 5.314443 0.000000 4.644153 3.803324 2.436348 2.829750 2.427310 10.124564 6.091625 1.412897 4.251721 4.624820 1.373074 0.000000 5.594489 5.023369 3.764254 2.465020 1.420565 8.596582 6.788068 4.224502 2.801114 6.275241 2.472568 3.726798 0.000000 8.099539 8.214726 9.101986 8.772513 9.938061 1.545021 7.117426 10.438392 7.519606 9.476048 11.197276 11.418798 9.970385 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AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.4301,2.2671,-.6136;-1.6444,1.5785,.7301;-2.6792,.4893,.6578;-2.3598,-.8014,.1202;-3.399,-1.7873,.0449;5.1106,-.6508,.2335;-.108,3.0191,-.6426;-3.9566,.7449,1.1121;-1.0613,-1.1616,-.338;-2.5724,3.1655,-.969;-4.7008,-1.4718,.5173;-4.9726,-.2348,1.0475;-3.1068,-3.0689,-.4937;6.3583,.061,-.3354;4.7498,-1.8595,-.6571;5.3975,-1.1301,1.6731;1.0475,2.0768,-.7023;-.8114,-2.4139,-.8517;-1.8427,-3.3776,-.9368;3.983,.2914,.2503;1.9466,1.9554,.2856;3.0476,1.0592,.2502;-1.943,2.3674,1.4187;-.6739,1.1998,1.0433;-.1409,3.6505,-1.5318;-.0901,3.653,.2441;-4.1869,1.7214,1.5238;-.245,-.4524,-.2807;-2.4096,3.5488,-1.9745;-2.6013,3.9818,-.2487;-3.4967,2.5937,-.9338;-5.475,-2.2291,.454;-5.965,.0002,1.4141;-3.9044,-3.8024,-.5459;6.1799,.407,-1.3568;7.2009,-.6365,-.349;6.6324,.9218,.2799;3.8682,-2.3791,-.2729;4.5455,-1.5424,-1.683;5.5862,-2.5643,-.6736;4.5275,-1.6384,2.0969;6.2366,-1.8318,1.6644;5.6577,-.289,2.321;1.1329,1.4709,-1.6001;.1872,-2.6648,-1.1914;-1.631,-4.3584,-1.3471;1.8388,2.5646,1.1809;-1.3773,1.5387,-1.3326; 0.4028695 0.1347303 0.1087743 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= 640 RedAO= T EigKep= 1.45D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.95D-07 NBFU= 634 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= 658 658 658 658 658 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.718699696324 -870.718699696 1 8.664833877810e+02 -5.316108134716e+03 1.919682918043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14900 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.38D-14 1.00D-09 XBig12= 3.88D+02 8.99D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.38D-14 1.00D-09 XBig12= 6.13D+01 1.36D+00. 144 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 8.67D-01 1.02D-01. 144 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 2.67D-03 3.29D-03. 144 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 5.04D-06 1.21D-04. 113 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 7.69D-09 4.76D-06. 27 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 1.05D-11 2.48D-07. 3 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 1.34D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 863 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.640 -55.722 408.525 -21.020 37.913 288.297 475.245 -60.373 422.498 -22.278 43.187 298.874 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98265.500S 2024-12-24T04:05:02.000 -14.43335 -10.22970 -10.22782 -10.21344 -10.20680 -10.20456 -10.19772 -10.19726 -10.19302 -10.19283 -10.18404 -10.18248 -10.18108 -10.18042 -10.18024 -10.18003 -10.17885 -10.17735 -10.17285 -10.15780 -10.15742 -10.15739 -1.00969 -0.88740 -0.83790 -0.83497 -0.82348 -0.79998 -0.76311 -0.75119 -0.74958 -0.72366 -0.71050 -0.68614 -0.68607 -0.67421 -0.63211 -0.62332 -0.61995 -0.59975 -0.58449 -0.54252 -0.52850 -0.52666 -0.51667 -0.50117 -0.49785 -0.49191 -0.47527 -0.46079 -0.45010 -0.44269 -0.44069 -0.43975 -0.42930 -0.42640 -0.41415 -0.40941 -0.40632 -0.40282 -0.39708 -0.39289 -0.39197 -0.39106 -0.38123 -0.37465 -0.36528 -0.36062 -0.34945 -0.34583 -0.34155 -0.34096 -0.33729 -0.33026 -0.29736 -0.27331 -0.25832 -0.24736 -0.23081 -0.06005 -0.04736 -0.02891 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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 48 N C C C 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 H H 0.157017 -0.700047 0.522117 0.170066 0.128933 0.816287 -0.679453 -0.188469 -0.169392 -0.340780 -0.268110 -0.365911 0.075461 -0.607808 -0.611852 -0.609887 0.026918 -0.257862 -0.550082 -0.122856 -0.474366 0.118539 0.231999 0.245549 0.225948 0.233686 0.165389 0.214797 0.198751 0.207261 0.207802 0.164421 0.168428 0.162571 0.156699 0.159573 0.160188 0.157895 0.157366 0.160424 0.155970 0.159015 0.158895 0.187037 0.175036 0.166986 0.194899 0.354951 1.00000 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 N C C C C C C C C C C C C C C C C C C C C C 0.511968 -0.222499 0.522117 0.170066 0.128933 0.816287 -0.219820 -0.023080 0.045405 0.273035 -0.103689 -0.197482 0.238032 -0.131348 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Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] 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 0 266.23139999999984 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oldchk=opt-b3lyp-pople.chk #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 terbinafine CONF15 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 48 14 12 12 12 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 1 1 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 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 1.0078250 1.0078250 2 0 0 0 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 1 1 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 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 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 662 A 640 A 640 1000 662 79 79 1659.2555920702 48 48 48 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 -0.0470823386 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.524998 0.000000 2.517430 1.504088 0.000000 3.289172 2.558832 1.434204 0.000000 4.555046 3.856992 2.465085 1.434391 0.000000 7.211949 7.130722 7.884229 7.472820 8.587207 0.000000 1.521215 2.513965 3.834287 4.499843 5.865522 6.439714 0.000000 3.417381 2.487331 1.379672 2.434086 2.803960 9.215988 4.802305 0.000000 3.459409 2.998126 2.516889 1.423363 2.450121 6.219292 4.298728 3.757744 0.000000 1.496067 2.503254 3.133659 4.119181 5.122634 8.662453 2.490156 3.479375 4.626511 0.000000 5.094667 4.323267 2.819995 2.467182 1.420305 9.849742 6.527355 2.412811 3.751484 5.314443 0.000000 4.644153 3.803324 2.436348 2.829750 2.427310 10.124564 6.091625 1.412897 4.251721 4.624820 1.373074 0.000000 5.594489 5.023369 3.764254 2.465020 1.420565 8.596582 6.788068 4.224502 2.801114 6.275241 2.472568 3.726798 0.000000 8.099539 8.214726 9.101986 8.772513 9.938061 1.545021 7.117426 10.438392 7.519606 9.476048 11.197276 11.418798 9.970385 0.000000 7.431148 7.391285 7.901686 7.229887 8.179313 1.544129 6.884756 9.258269 5.861564 8.886079 9.531168 10.003566 7.950816 2.525682 0.000000 7.961539 7.603646 8.299824 7.918106 8.970035 1.544142 7.272505 9.556703 6.764752 9.431426 10.169979 10.427510 8.987627 2.525035 2.526138 0.000000 2.486398 3.089688 4.272924 4.535418 5.938028 4.982435 1.492196 5.486922 3.881511 3.789389 6.864515 6.681762 6.616560 5.692343 5.404083 5.903348 0.000000 4.727698 4.374370 3.767750 2.437714 2.809310 6.273421 5.482307 4.871072 1.376466 5.851863 4.229521 5.066690 2.413707 7.602342 5.592149 6.824444 4.862481 0.000000 5.668913 5.232605 4.265585 2.832192 2.432044 7.559937 6.634177 5.065765 2.424823 6.583660 3.730273 4.859135 1.374615 8.912961 6.770791 8.017683 6.177167 1.414011 0.000000 5.826761 5.792691 6.677618 6.437630 7.671844 1.469532 4.997410 7.999138 5.282248 7.260846 8.865007 9.006429 7.881014 2.457224 2.457206 2.458852 3.565444 5.614194 6.986350 0.000000 3.508221 3.638022 4.866825 5.115917 6.529992 4.099508 2.492889 6.082437 4.376238 4.843480 7.482420 7.297434 7.168485 4.841206 4.827046 4.832628 1.341293 5.290594 6.655294 2.630035 0.000000 4.717488 4.745019 5.769506 5.720067 7.050045 2.679644 3.820501 7.064025 4.707511 6.124279 8.155636 8.162943 7.447883 3.507139 3.498558 3.512803 2.437880 5.307383 6.708843 1.210181 1.420063 0.000000 2.098498 1.088942 2.155960 3.449809 4.611792 7.763274 2.835665 2.603985 4.039457 2.595026 4.812184 4.010893 5.879202 8.792528 8.183561 8.135198 3.677793 5.412599 6.209922 6.386970 4.072231 5.289923 0.000000 2.111003 1.087909 2.162138 2.774808 4.164850 6.127057 2.544033 3.314815 2.763027 3.393729 4.861094 4.531800 5.148158 7.255960 6.455048 6.533544 2.603654 4.082758 5.122445 4.810490 2.830516 3.807632 1.764928 0.000000 2.102120 3.416130 4.607688 5.241424 6.532324 7.013964 1.091075 5.476526 5.042633 2.542474 7.157465 6.715186 7.417847 7.520287 7.419200 7.987445 2.139360 6.139163 7.255599 5.609429 3.245587 4.478473 3.687782 3.594586 0.000000 2.109993 2.637421 4.109015 5.000927 6.370704 6.750609 1.090144 4.915326 4.945950 2.805514 6.899058 6.292812 7.404672 7.404061 7.390910 7.418539 2.161994 6.207159 7.341344 5.281189 2.651776 4.071015 2.542864 2.645350 1.776577 0.000000 3.530781 2.667278 2.131006 3.416568 3.888347 9.681707 4.797300 1.084461 4.641928 3.302426 3.387348 2.161256 5.308907 10.835770 9.871392 10.000718 5.699107 5.842776 6.127793 8.391307 6.261570 7.375501 2.337307 3.583867 5.424775 4.706634 0.000000 2.985094 2.665428 2.773573 2.180555 3.440231 5.383945 3.492994 4.141159 1.082762 4.356514 4.639953 4.915400 3.883393 6.623494 5.202938 6.009606 2.871428 2.119944 3.396950 4.325720 3.304769 3.661755 3.704395 2.160272 4.290702 4.141768 4.849721 0.000000 2.110563 3.432567 4.045067 4.828546 5.790615 8.891945 2.711484 4.447710 5.165634 1.088369 6.055142 5.478760 6.817083 9.577480 9.068845 9.805588 3.967009 6.274501 7.026574 7.511770 5.159859 6.397601 3.623217 4.199772 2.313823 3.211454 4.328552 4.854320 0.000000 2.108408 2.765808 3.609113 4.803524 5.831424 9.009331 2.701585 3.763784 5.369746 1.089068 5.893768 5.008275 7.073060 9.780340 9.398293 9.685411 4.141085 6.668808 7.430314 7.564520 5.007561 6.379742 2.412500 3.622713 2.794617 2.580167 3.281047 5.021518 1.789599 0.000000 2.116637 2.688846 2.762278 3.732350 4.490115 9.272292 3.427636 2.795580 4.515359 1.087423 4.481517 3.755561 5.693077 10.192807 9.376215 9.988501 4.579315 5.682811 6.196147 7.915104 5.614604 6.825279 2.828307 3.717559 3.568743 3.756906 2.697614 4.503199 1.782407 1.788221 0.000000 6.141381 5.408031 3.904805 3.442941 2.161562 10.704888 7.586151 3.403444 4.609542 6.288960 1.084845 2.140531 2.685523 12.078671 10.291668 10.995743 7.900600 4.846481 4.055528 9.790232 8.521622 9.137231 5.876466 5.929208 8.183248 7.977498 4.290727 5.572123 6.976941 6.879454 5.394347 0.000000 5.460433 4.650413 3.407034 3.913349 3.413891 11.157405 6.902748 2.163245 5.335419 5.216141 2.137679 1.083773 4.607510 12.447044 11.070557 11.421608 7.613548 6.125533 5.824978 10.020150 8.227402 9.148974 4.666896 5.438110 7.478221 7.016198 2.477199 5.982932 6.059378 5.471077 4.281543 2.476233 0.000000 6.554826 5.974077 4.622643 3.440263 2.159902 9.581769 7.807334 4.840485 3.885965 7.106669 2.682575 4.050690 1.084892 10.967815 8.870338 9.929313 7.688311 3.404158 2.141052 8.922148 8.250923 8.520532 6.765590 6.163145 8.407277 8.411713 5.905637 4.968261 7.636478 7.898153 6.420874 2.437623 4.748475 0.000000 7.869158 8.182156 9.085653 8.750363 9.926463 2.188942 6.846240 10.438311 7.478822 9.184850 11.199582 11.426754 9.953336 1.093042 2.769809 3.486383 5.436769 7.555825 8.880354 2.724374 4.797469 3.580387 8.805045 7.305007 7.106540 7.239633 10.839528 6.570891 9.166941 9.545527 9.929607 12.085713 12.463662 10.957637 0.000000 9.110082 9.182053 9.994841 9.573627 10.669402 2.169962 8.177361 11.337211 8.278808 10.505002 11.962307 12.259891 10.591732 1.093903 2.756497 2.754004 6.734311 8.222386 9.468062 3.402148 5.893032 4.525936 9.785672 8.205001 8.583598 8.479971 11.779120 7.448503 10.607586 10.836139 11.189904 12.800732 13.298688 11.549399 1.773930 0.000000 8.222655 8.315092 9.329337 9.157284 10.393440 2.188886 7.119232 10.623165 7.994701 9.556256 11.585635 11.687762 10.553488 1.093012 3.486810 2.770597 5.787104 8.235132 9.580809 2.723530 4.798481 3.587591 8.770729 7.351341 7.523668 7.256271 10.919893 7.035803 9.682092 9.741957 10.337678 12.511925 12.681964 11.576909 1.774384 1.773936 0.000000 7.055164 6.859901 7.208533 6.436812 7.298187 2.187904 6.714757 8.538506 5.078066 8.526920 8.653041 9.192497 7.012506 3.486908 1.093092 2.772278 5.291142 4.715386 5.835410 2.723710 4.774148 3.573402 7.691678 5.930589 7.349440 7.233443 9.215599 4.542179 8.800451 9.072906 8.911139 9.372670 10.256730 7.906585 3.779056 3.761516 4.340777 0.000000 7.166773 7.340156 7.861504 7.175243 8.133897 2.187968 6.598817 9.237426 5.778384 8.563715 9.504693 9.987967 7.893142 2.770014 1.093068 3.487003 5.127980 5.490594 6.688285 2.723336 4.781609 3.570603 8.185841 6.495694 6.996476 7.224574 9.858503 5.109183 8.624323 9.146084 9.074435 10.268813 11.065393 8.820513 2.564710 3.106614 3.778915 1.774078 0.000000 8.519026 8.450754 8.911451 8.177855 9.047277 2.170362 7.974920 10.256946 6.802139 9.973946 10.413118 10.948840 8.709450 2.757319 1.093838 2.756711 6.491579 6.401801 7.477865 3.402765 5.881693 4.519714 9.240617 7.503657 8.494684 8.468642 10.895362 6.214330 10.148702 10.491331 10.448541 11.123575 12.015258 9.571858 3.106123 2.535550 3.762529 1.773772 1.773790 0.000000 7.621840 7.092938 7.650811 7.214121 8.189146 2.188020 7.119344 8.867383 6.114809 9.104119 9.363988 9.660426 8.187812 3.486508 2.771798 1.093118 5.809346 6.148103 7.266875 2.725917 4.780907 3.588497 7.640318 6.018300 7.933063 7.263234 9.357206 5.462317 9.571201 9.375997 9.564723 10.153758 10.641676 9.097510 4.340724 3.759400 3.779772 2.568869 3.781153 3.107050 0.000000 8.987105 8.637943 9.267813 8.794606 9.770832 2.170258 8.313096 10.528349 7.597241 10.464477 11.003254 11.339202 9.668860 2.756229 2.756947 1.093829 6.914135 7.506227 8.627310 3.403882 5.886247 4.530729 9.197838 7.571730 8.996852 8.492814 11.013348 6.906375 10.814367 10.750228 11.003319 11.780704 12.340958 10.564510 3.760732 2.532293 3.107376 3.108346 3.761493 2.534950 1.773529 0.000000 8.085883 7.703213 8.536698 8.329834 9.457685 2.188071 7.278018 9.744974 7.278438 9.512662 10.580606 10.706410 9.615898 2.769446 3.487060 1.093075 5.999251 7.511922 8.741111 2.725652 4.790840 3.594183 8.101941 6.628527 7.999165 7.272568 10.079288 6.452702 9.912719 9.646484 10.134398 11.453632 11.661618 10.582802 3.779309 3.103410 2.565618 3.781333 4.340453 3.761578 1.774300 1.773783 0.000000 2.859285 3.626912 4.537993 4.507952 5.818886 4.866858 2.203047 5.812532 3.651948 4.122913 6.868301 6.869896 6.309358 5.558085 5.006347 5.972130 1.086482 4.408154 5.727215 3.597005 2.110139 2.694328 4.402048 3.213288 2.525416 3.107773 6.174213 2.708976 4.123984 4.698407 4.810134 7.846814 7.850363 7.368379 5.163693 6.544229 5.837907 4.905764 4.553318 6.080586 5.904152 6.900214 6.240667 0.000000 5.222369 5.005263 4.645886 3.417589 3.893454 5.506981 5.717974 5.839836 2.132299 6.454222 5.313625 6.127081 3.391163 6.800412 4.663892 6.140734 4.843782 1.084184 2.166323 5.022580 5.159799 4.912116 6.055901 4.546531 6.333022 6.484841 6.763433 2.431258 6.779841 7.269293 6.425727 5.912473 7.193117 4.295538 6.736203 7.349534 7.521301 3.804677 4.527318 5.424725 5.541219 6.741315 6.921518 4.262122 0.000000 6.668955 6.289760 5.349607 3.916142 3.416698 7.854523 7.565873 6.123730 3.400360 7.591918 4.607759 5.822756 2.137488 9.186029 6.887334 8.303236 7.000069 2.167532 1.084032 7.462530 7.438303 7.334231 7.278949 6.125663 8.148421 8.311981 7.192965 4.279550 7.970156 8.467993 7.209962 4.749126 6.738367 2.473729 9.149814 9.635890 9.940398 5.942475 6.796456 7.467271 7.562205 8.795011 9.118052 6.456254 2.489584 0.000000 3.740856 3.648067 4.999253 5.484836 6.903882 4.684208 2.705844 6.074706 4.960015 4.943775 7.713523 7.365387 7.681094 5.384570 5.605887 5.153478 2.100110 5.995023 7.303911 3.260611 1.088297 2.143311 3.794394 2.862666 3.529393 2.404728 6.093974 3.947287 5.382776 4.875097 5.739303 8.774901 8.217643 8.746707 5.471820 6.429633 5.146870 5.538322 5.691729 6.617298 5.072860 6.237264 4.901768 3.070569 5.975191 8.146040 0.000000 1.024844 2.080279 2.599618 2.924395 4.128809 7.024179 2.068497 3.641380 2.894860 2.051085 4.850826 4.662230 4.992437 7.938298 7.038848 7.877467 2.562452 4.021741 4.954030 5.726591 3.720257 4.723843 2.928607 2.500917 2.455250 2.934849 4.010796 2.520487 2.349162 2.939760 2.400880 5.846283 5.564070 5.960912 7.641461 8.904098 8.193652 6.632301 6.685396 8.109158 7.531378 8.849471 8.135069 2.525235 4.487414 5.902508 4.208690 0.000000 C21H26N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.4301,2.2671,-.6136;-1.6444,1.5785,.7301;-2.6792,.4893,.6578;-2.3598,-.8014,.1202;-3.399,-1.7873,.0449;5.1106,-.6508,.2335;-.108,3.0191,-.6426;-3.9566,.7449,1.1121;-1.0613,-1.1616,-.338;-2.5724,3.1655,-.969;-4.7008,-1.4718,.5173;-4.9726,-.2348,1.0475;-3.1068,-3.0689,-.4937;6.3583,.061,-.3354;4.7498,-1.8595,-.6571;5.3975,-1.1301,1.6731;1.0475,2.0768,-.7023;-.8114,-2.4139,-.8517;-1.8427,-3.3776,-.9368;3.983,.2914,.2503;1.9466,1.9554,.2856;3.0476,1.0592,.2502;-1.943,2.3674,1.4187;-.6739,1.1998,1.0433;-.1409,3.6505,-1.5318;-.0901,3.653,.2441;-4.1869,1.7214,1.5238;-.245,-.4524,-.2807;-2.4096,3.5488,-1.9745;-2.6013,3.9818,-.2487;-3.4967,2.5937,-.9338;-5.475,-2.2291,.454;-5.965,.0002,1.4141;-3.9044,-3.8024,-.5459;6.1799,.407,-1.3568;7.2009,-.6365,-.349;6.6324,.9218,.2799;3.8682,-2.3791,-.2729;4.5455,-1.5424,-1.683;5.5862,-2.5643,-.6736;4.5275,-1.6384,2.0969;6.2366,-1.8318,1.6644;5.6577,-.289,2.321;1.1329,1.4709,-1.6001;.1872,-2.6648,-1.1914;-1.631,-4.3584,-1.3471;1.8388,2.5646,1.1809;-1.3773,1.5387,-1.3326; 0.4028695 0.1347303 0.1087743 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= 640 RedAO= T EigKep= 1.45D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.95D-07 NBFU= 634 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= 658 658 658 658 658 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.718699696273 -870.718699696 1 8.664833869274e+02 -5.316108136518e+03 1.919682920699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT803.400S 2024-12-24T04:06:45.000 -14.43335 -10.22970 -10.22782 -10.21344 -10.20680 -10.20456 -10.19772 -10.19726 -10.19302 -10.19283 -10.18404 -10.18248 -10.18108 -10.18042 -10.18024 -10.18003 -10.17885 -10.17735 -10.17285 -10.15780 -10.15742 -10.15739 -1.00969 -0.88740 -0.83790 -0.83497 -0.82348 -0.79998 -0.76311 -0.75119 -0.74958 -0.72366 -0.71050 -0.68614 -0.68607 -0.67421 -0.63211 -0.62332 -0.61995 -0.59975 -0.58449 -0.54252 -0.52850 -0.52666 -0.51667 -0.50117 -0.49785 -0.49191 -0.47527 -0.46079 -0.45010 -0.44269 -0.44069 -0.43975 -0.42930 -0.42640 -0.41415 -0.40941 -0.40632 -0.40282 -0.39708 -0.39289 -0.39197 -0.39106 -0.38123 -0.37465 -0.36528 -0.36062 -0.34945 -0.34583 -0.34155 -0.34096 -0.33729 -0.33026 -0.29736 -0.27331 -0.25832 -0.24736 -0.23081 -0.06005 -0.04736 -0.02891 -0.00084 0.00034 0.00929 0.01413 0.01761 0.02363 0.02794 0.02989 0.03302 0.03742 0.04017 0.04134 0.04821 0.04975 0.05239 0.05660 0.06024 0.06123 0.06176 0.06440 0.06864 0.06951 0.07333 0.07674 0.08012 0.08054 0.08526 0.08875 0.09118 0.09463 0.09640 0.10264 0.10361 0.10816 0.10852 0.11114 0.11379 0.11526 0.12427 0.12617 0.12973 0.13189 0.13455 0.13943 0.14278 0.14420 0.14599 0.14814 0.15016 0.15787 0.16235 0.16321 0.16520 0.16702 0.16924 0.17103 0.17382 0.17521 0.17617 0.18016 0.18242 0.18595 0.18884 0.19026 0.19058 0.19342 0.19713 0.20021 0.20532 0.20713 0.21078 0.21202 0.21611 0.21781 0.21901 0.22395 0.22529 0.22815 0.23122 0.23433 0.23677 0.24005 0.24204 0.24271 0.24473 0.24845 0.25023 0.25072 0.25308 0.25389 0.25704 0.26005 0.26120 0.26300 0.26607 0.26861 0.27087 0.27262 0.27789 0.28183 0.28652 0.28793 0.28917 0.29269 0.29621 0.29754 0.29911 0.30273 0.30795 0.30935 0.31601 0.32043 0.32386 0.32546 0.33437 0.33565 0.33817 0.34192 0.34653 0.35472 0.36110 0.36250 0.37143 0.37525 0.38811 0.39269 0.40235 0.41221 0.41800 0.42886 0.43586 0.44402 0.44629 0.45147 0.45695 0.46707 0.47528 0.47729 0.48064 0.48726 0.49828 0.51417 0.51555 0.52409 0.52911 0.53216 0.53855 0.54078 0.54455 0.55078 0.55503 0.55796 0.56076 0.56195 0.56653 0.56998 0.57444 0.58464 0.58800 0.59042 0.59560 0.60124 0.61266 0.61622 0.62387 0.62528 0.62945 0.63578 0.63835 0.64000 0.64485 0.65173 0.65266 0.65503 0.65929 0.66402 0.67180 0.67376 0.68046 0.68806 0.69231 0.69551 0.69791 0.70305 0.70662 0.70680 0.71005 0.71203 0.71705 0.72039 0.72602 0.72749 0.72969 0.73289 0.73561 0.74017 0.74125 0.74518 0.74921 0.75211 0.76171 0.76530 0.76907 0.77454 0.77701 0.78070 0.79151 0.80463 0.80698 0.80821 0.81631 0.82640 0.83158 0.83735 0.84814 0.85703 0.86213 0.86504 0.87441 0.87848 0.89155 0.89772 0.90731 0.90922 0.91985 0.92350 0.93798 0.94069 0.95703 0.96799 0.97240 0.97537 0.97652 0.98684 0.99244 0.99711 1.00820 1.01467 1.02177 1.04547 1.04657 1.05417 1.06180 1.08169 1.08489 1.08768 1.09605 1.09710 1.10986 1.11888 1.13676 1.14405 1.14573 1.15601 1.16100 1.16930 1.17837 1.18212 1.19149 1.21758 1.23824 1.25518 1.26463 1.26853 1.27469 1.29411 1.33347 1.35923 1.36994 1.38107 1.39672 1.41492 1.42221 1.43027 1.44603 1.45068 1.45461 1.46259 1.46495 1.46747 1.47686 1.48073 1.48739 1.49180 1.49852 1.50382 1.51047 1.51339 1.51492 1.52072 1.52721 1.53414 1.54575 1.55887 1.56339 1.56739 1.57016 1.57358 1.58098 1.58472 1.58972 1.59619 1.60183 1.61291 1.62039 1.62486 1.62973 1.63323 1.64113 1.64561 1.65939 1.66179 1.66775 1.66916 1.67630 1.68763 1.69138 1.70599 1.70786 1.71840 1.73528 1.73704 1.74400 1.74765 1.74839 1.75213 1.75896 1.76734 1.77449 1.77724 1.79817 1.80417 1.81031 1.81319 1.82001 1.83206 1.83538 1.84211 1.86024 1.87372 1.88664 1.88889 1.89004 1.90735 1.91362 1.91891 1.92154 1.92564 1.93251 1.94210 1.94526 1.95313 1.95451 1.96284 1.97515 1.98338 1.99000 1.99449 1.99794 2.00328 2.01717 2.02589 2.03804 2.06874 2.08371 2.09026 2.10020 2.11003 2.11514 2.11965 2.12459 2.12999 2.15408 2.16135 2.18012 2.18535 2.19323 2.19650 2.19868 2.20745 2.21476 2.23305 2.24182 2.26597 2.27475 2.28635 2.29051 2.30307 2.32494 2.35250 2.38333 2.39309 2.39954 2.40521 2.41514 2.42357 2.42949 2.43909 2.44545 2.45239 2.46759 2.48049 2.48762 2.49166 2.50163 2.51358 2.52611 2.53080 2.53653 2.54349 2.55153 2.55194 2.55416 2.55592 2.56944 2.57246 2.58106 2.59574 2.60462 2.62101 2.62146 2.63937 2.65154 2.65495 2.65780 2.67924 2.68398 2.69367 2.70005 2.70656 2.71181 2.71596 2.72227 2.72431 2.74053 2.74271 2.74593 2.75147 2.75922 2.76242 2.77091 2.77922 2.78120 2.79221 2.79469 2.80832 2.81659 2.83443 2.83715 2.84228 2.85308 2.86248 2.87150 2.89580 2.89923 2.90529 2.90896 2.91550 2.92993 2.93825 2.95187 2.95500 2.95617 2.97490 2.99385 3.01454 3.02477 3.03358 3.04766 3.06308 3.07685 3.08468 3.09227 3.09802 3.11288 3.12758 3.16740 3.18732 3.19940 3.21179 3.21621 3.22516 3.26636 3.27632 3.30221 3.35169 3.39293 3.39832 3.40487 3.46125 3.48236 3.50101 3.52135 3.54441 3.55196 3.58566 3.59732 3.63074 3.63654 3.64382 3.68050 3.77223 3.78560 3.79788 3.79994 3.80302 3.80959 3.82056 3.83366 3.83505 3.83628 3.86526 3.87628 3.97587 4.03985 4.04940 4.06617 4.12805 4.22655 4.25331 4.29281 4.29482 4.31669 4.39747 4.43180 4.67804 4.70166 4.74115 4.82717 4.83762 23.50889 23.54827 23.78902 23.80719 23.83525 23.89374 23.90269 23.91846 23.93395 23.96676 23.96839 23.97102 23.97266 23.99960 24.01545 24.11318 24.12327 24.18387 24.19422 24.22138 25.12757 35.46078 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 48 N C C C 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 H H 0.157017 -0.700047 0.522117 0.170066 0.128933 0.816287 -0.679453 -0.188470 -0.169392 -0.340780 -0.268110 -0.365911 0.075461 -0.607808 -0.611852 -0.609887 0.026918 -0.257862 -0.550082 -0.122855 -0.474366 0.118539 0.231999 0.245549 0.225948 0.233686 0.165390 0.214797 0.198751 0.207261 0.207802 0.164421 0.168428 0.162571 0.156699 0.159573 0.160188 0.157895 0.157366 0.160424 0.155970 0.159015 0.158895 0.187037 0.175036 0.166986 0.194899 0.354951 1.00000 -6.0207 9.6398 -2.5260 11.6428 -92.2802 -90.1713 -127.4685 -20.2134 1.1319 -1.0577 11.0265 13.1354 -24.1618 -20.2134 1.1319 -1.0577 -37.9607 89.4659 -15.1004 -73.2349 -14.7108 19.2376 -2.1691 34.0944 -28.0896 4.4611 -8865.0845 -2621.0085 -684.9657 -221.1735 -89.2224 -119.9933 12.6911 13.7966 -33.0878 -1952.0907 -1812.6614 -576.2655 11.6712 58.0408 -63.7414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction terbinafine CONF15 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.7186997 RMSD=2.238e-09 Dipole=4.0488608,-2.0842766,-0.4947171 Quadrupole=20.1889105,-3.3543186,-16.8345919,-9.3227331,5.5943998,0.6885895 PG=C01 [X(C21H26N1)] 0 2.3997409197 -1.2610564141 -0.3233249274 0 1.9704693305 -0.7723098425 1.0559756895 0 2.3426186459 0.6649896198 1.2967181987 0 1.5620144175 1.7345920266 0.7457666802 0 1.9882201207 3.0839061895 0.9806668205 0 -4.7499478867 -1.822601815 -1.0841340432 0 1.6418995451 -2.5180885494 -0.7228768463 0 3.4584010811 0.9520192282 2.0557565507 0 0.3787668792 1.5300420851 -0.018462727 0 3.878739218 -1.4707444063 -0.4058649629 0 3.1497994383 3.3267978824 1.7610532995 0 3.865659509 2.2836810981 2.294704343 0 1.2353634418 4.1580727011 0.4353427305 0 -5.3510580952 -2.9253122308 -1.9840155736 0 -4.838287073 -0.4588646189 -1.8029888312 0 -5.5253943169 -1.7609774822 0.2497553967 0 0.2171956848 -2.2104364228 -1.04259357 0 -0.3292505007 2.5939534326 -0.5297969305 0 0.1030525031 3.9217557673 -0.3073506009 0 -3.3400769439 -2.1361478038 -0.8130649807 0 -0.8130380583 -2.6701802571 -0.3171140164 0 -2.1742308025 -2.3819163978 -0.6010801152 0 2.4604448548 -1.4357505405 1.767007388 0 0.8964921651 -0.9328263441 1.1219582839 0 2.1592735805 -2.9157656201 -1.5973037302 0 1.7464860558 -3.2214750325 0.1033942537 0 4.0382540631 0.1368395039 2.4744550239 0 0.0129655093 0.527631183 -0.2021335324 0 4.1345616676 -1.7219583776 -1.4334801257 0 4.1457528202 -2.286205716 0.2648028992 0 4.3833745212 -0.5539827856 -0.1102646213 0 3.4579603211 4.3531392334 1.9300152485 0 4.7471849138 2.4726669323 2.8961697569 0 1.5725133383 5.172545583 0.620179787 0 -4.8194641394 -2.9857458915 -2.9371669105 0 -6.4011776982 -2.696608447 -2.1878948758 0 -5.2988553043 -3.9013596527 -1.4948508007 0 -4.4178347649 0.3376596172 -1.1836181763 0 -4.2975194773 -0.4814962229 -2.7526501911 0 -5.8860156349 -0.2204893561 -2.0077438454 0 -5.1176208025 -0.9858893962 0.9038698912 0 -6.5755716636 -1.527786201 0.0517361792 0 -5.47753509 -2.7185007168 0.7747998874 0 0.0404720608 -1.5770343398 -1.9074717149 0 -1.229243596 2.4118986247 -1.1062721429 0 -0.4633466328 4.7489849197 -0.7196736171 0 -0.6150410628 -3.2959075377 0.5510181862 0 2.1544794519 -0.5336917844 -1.0023637528 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] 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 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.3997,-1.2611,-.3233;1.9705,-.7723,1.056;2.3426,.665,1.2967;1.562,1.7346,.7458;1.9882,3.0839,.9807;-4.7499,-1.8226,-1.0841;1.6419,-2.5181,-.7229;3.4584,.952,2.0558;.3788,1.53,-.0185;3.8787,-1.4707,-.4059;3.1498,3.3268,1.7611;3.8657,2.2837,2.2947;1.2354,4.1581,.4353;-5.3511,-2.9253,-1.984;-4.8383,-.4589,-1.803;-5.5254,-1.761,.2498;.2172,-2.2104,-1.0426;-.3293,2.594,-.5298;.1031,3.9218,-.3074;-3.3401,-2.1361,-.8131;-.813,-2.6702,-.3171;-2.1742,-2.3819,-.6011;2.4604,-1.4358,1.767;.8965,-.9328,1.122;2.1593,-2.9158,-1.5973;1.7465,-3.2215,.1034;4.0383,.1368,2.4745;.013,.5276,-.2021;4.1346,-1.722,-1.4335;4.1458,-2.2862,.2648;4.3834,-.554,-.1103;3.458,4.3531,1.93;4.7472,2.4727,2.8962;1.5725,5.1725,.6202;-4.8195,-2.9857,-2.9372;-6.4012,-2.6966,-2.1879;-5.2989,-3.9014,-1.4949;-4.4178,.3377,-1.1836;-4.2975,-.4815,-2.7527;-5.886,-.2205,-2.0077;-5.1176,-.9859,.9039;-6.5756,-1.5278,.0517;-5.4775,-2.7185,.7748;.0405,-1.577,-1.9075;-1.2292,2.4119,-1.1063;-.4633,4.749,-.7197;-.615,-3.2959,.551;2.1545,-.5337,-1.0024; oldchk=opt-b3lyp-pople.chk #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 terbinafine CONF15 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 48 14 12 12 12 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 1 1 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 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 1.0078250 1.0078250 2 0 0 0 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 1 1 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 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 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 662 A 640 A 640 1000 662 79 79 1659.2555920702 48 48 48 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 -0.0470823386 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.524998 0.000000 2.517430 1.504088 0.000000 3.289172 2.558832 1.434204 0.000000 4.555046 3.856992 2.465085 1.434391 0.000000 7.211949 7.130722 7.884229 7.472820 8.587207 0.000000 1.521215 2.513965 3.834287 4.499843 5.865522 6.439714 0.000000 3.417381 2.487331 1.379672 2.434086 2.803960 9.215988 4.802305 0.000000 3.459409 2.998126 2.516889 1.423363 2.450121 6.219292 4.298728 3.757744 0.000000 1.496067 2.503254 3.133659 4.119181 5.122634 8.662453 2.490156 3.479375 4.626511 0.000000 5.094667 4.323267 2.819995 2.467182 1.420305 9.849742 6.527355 2.412811 3.751484 5.314443 0.000000 4.644153 3.803324 2.436348 2.829750 2.427310 10.124564 6.091625 1.412897 4.251721 4.624820 1.373074 0.000000 5.594489 5.023369 3.764254 2.465020 1.420565 8.596582 6.788068 4.224502 2.801114 6.275241 2.472568 3.726798 0.000000 8.099539 8.214726 9.101986 8.772513 9.938061 1.545021 7.117426 10.438392 7.519606 9.476048 11.197276 11.418798 9.970385 0.000000 7.431148 7.391285 7.901686 7.229887 8.179313 1.544129 6.884756 9.258269 5.861564 8.886079 9.531168 10.003566 7.950816 2.525682 0.000000 7.961539 7.603646 8.299824 7.918106 8.970035 1.544142 7.272505 9.556703 6.764752 9.431426 10.169979 10.427510 8.987627 2.525035 2.526138 0.000000 2.486398 3.089688 4.272924 4.535418 5.938028 4.982435 1.492196 5.486922 3.881511 3.789389 6.864515 6.681762 6.616560 5.692343 5.404083 5.903348 0.000000 4.727698 4.374370 3.767750 2.437714 2.809310 6.273421 5.482307 4.871072 1.376466 5.851863 4.229521 5.066690 2.413707 7.602342 5.592149 6.824444 4.862481 0.000000 5.668913 5.232605 4.265585 2.832192 2.432044 7.559937 6.634177 5.065765 2.424823 6.583660 3.730273 4.859135 1.374615 8.912961 6.770791 8.017683 6.177167 1.414011 0.000000 5.826761 5.792691 6.677618 6.437630 7.671844 1.469532 4.997410 7.999138 5.282248 7.260846 8.865007 9.006429 7.881014 2.457224 2.457206 2.458852 3.565444 5.614194 6.986350 0.000000 3.508221 3.638022 4.866825 5.115917 6.529992 4.099508 2.492889 6.082437 4.376238 4.843480 7.482420 7.297434 7.168485 4.841206 4.827046 4.832628 1.341293 5.290594 6.655294 2.630035 0.000000 4.717488 4.745019 5.769506 5.720067 7.050045 2.679644 3.820501 7.064025 4.707511 6.124279 8.155636 8.162943 7.447883 3.507139 3.498558 3.512803 2.437880 5.307383 6.708843 1.210181 1.420063 0.000000 2.098498 1.088942 2.155960 3.449809 4.611792 7.763274 2.835665 2.603985 4.039457 2.595026 4.812184 4.010893 5.879202 8.792528 8.183561 8.135198 3.677793 5.412599 6.209922 6.386970 4.072231 5.289923 0.000000 2.111003 1.087909 2.162138 2.774808 4.164850 6.127057 2.544033 3.314815 2.763027 3.393729 4.861094 4.531800 5.148158 7.255960 6.455048 6.533544 2.603654 4.082758 5.122445 4.810490 2.830516 3.807632 1.764928 0.000000 2.102120 3.416130 4.607688 5.241424 6.532324 7.013964 1.091075 5.476526 5.042633 2.542474 7.157465 6.715186 7.417847 7.520287 7.419200 7.987445 2.139360 6.139163 7.255599 5.609429 3.245587 4.478473 3.687782 3.594586 0.000000 2.109993 2.637421 4.109015 5.000927 6.370704 6.750609 1.090144 4.915326 4.945950 2.805514 6.899058 6.292812 7.404672 7.404061 7.390910 7.418539 2.161994 6.207159 7.341344 5.281189 2.651776 4.071015 2.542864 2.645350 1.776577 0.000000 3.530781 2.667278 2.131006 3.416568 3.888347 9.681707 4.797300 1.084461 4.641928 3.302426 3.387348 2.161256 5.308907 10.835770 9.871392 10.000718 5.699107 5.842776 6.127793 8.391307 6.261570 7.375501 2.337307 3.583867 5.424775 4.706634 0.000000 2.985094 2.665428 2.773573 2.180555 3.440231 5.383945 3.492994 4.141159 1.082762 4.356514 4.639953 4.915400 3.883393 6.623494 5.202938 6.009606 2.871428 2.119944 3.396950 4.325720 3.304769 3.661755 3.704395 2.160272 4.290702 4.141768 4.849721 0.000000 2.110563 3.432567 4.045067 4.828546 5.790615 8.891945 2.711484 4.447710 5.165634 1.088369 6.055142 5.478760 6.817083 9.577480 9.068845 9.805588 3.967009 6.274501 7.026574 7.511770 5.159859 6.397601 3.623217 4.199772 2.313823 3.211454 4.328552 4.854320 0.000000 2.108408 2.765808 3.609113 4.803524 5.831424 9.009331 2.701585 3.763784 5.369746 1.089068 5.893768 5.008275 7.073060 9.780340 9.398293 9.685411 4.141085 6.668808 7.430314 7.564520 5.007561 6.379742 2.412500 3.622713 2.794617 2.580167 3.281047 5.021518 1.789599 0.000000 2.116637 2.688846 2.762278 3.732350 4.490115 9.272292 3.427636 2.795580 4.515359 1.087423 4.481517 3.755561 5.693077 10.192807 9.376215 9.988501 4.579315 5.682811 6.196147 7.915104 5.614604 6.825279 2.828307 3.717559 3.568743 3.756906 2.697614 4.503199 1.782407 1.788221 0.000000 6.141381 5.408031 3.904805 3.442941 2.161562 10.704888 7.586151 3.403444 4.609542 6.288960 1.084845 2.140531 2.685523 12.078671 10.291668 10.995743 7.900600 4.846481 4.055528 9.790232 8.521622 9.137231 5.876466 5.929208 8.183248 7.977498 4.290727 5.572123 6.976941 6.879454 5.394347 0.000000 5.460433 4.650413 3.407034 3.913349 3.413891 11.157405 6.902748 2.163245 5.335419 5.216141 2.137679 1.083773 4.607510 12.447044 11.070557 11.421608 7.613548 6.125533 5.824978 10.020150 8.227402 9.148974 4.666896 5.438110 7.478221 7.016198 2.477199 5.982932 6.059378 5.471077 4.281543 2.476233 0.000000 6.554826 5.974077 4.622643 3.440263 2.159902 9.581769 7.807334 4.840485 3.885965 7.106669 2.682575 4.050690 1.084892 10.967815 8.870338 9.929313 7.688311 3.404158 2.141052 8.922148 8.250923 8.520532 6.765590 6.163145 8.407277 8.411713 5.905637 4.968261 7.636478 7.898153 6.420874 2.437623 4.748475 0.000000 7.869158 8.182156 9.085653 8.750363 9.926463 2.188942 6.846240 10.438311 7.478822 9.184850 11.199582 11.426754 9.953336 1.093042 2.769809 3.486383 5.436769 7.555825 8.880354 2.724374 4.797469 3.580387 8.805045 7.305007 7.106540 7.239633 10.839528 6.570891 9.166941 9.545527 9.929607 12.085713 12.463662 10.957637 0.000000 9.110082 9.182053 9.994841 9.573627 10.669402 2.169962 8.177361 11.337211 8.278808 10.505002 11.962307 12.259891 10.591732 1.093903 2.756497 2.754004 6.734311 8.222386 9.468062 3.402148 5.893032 4.525936 9.785672 8.205001 8.583598 8.479971 11.779120 7.448503 10.607586 10.836139 11.189904 12.800732 13.298688 11.549399 1.773930 0.000000 8.222655 8.315092 9.329337 9.157284 10.393440 2.188886 7.119232 10.623165 7.994701 9.556256 11.585635 11.687762 10.553488 1.093012 3.486810 2.770597 5.787104 8.235132 9.580809 2.723530 4.798481 3.587591 8.770729 7.351341 7.523668 7.256271 10.919893 7.035803 9.682092 9.741957 10.337678 12.511925 12.681964 11.576909 1.774384 1.773936 0.000000 7.055164 6.859901 7.208533 6.436812 7.298187 2.187904 6.714757 8.538506 5.078066 8.526920 8.653041 9.192497 7.012506 3.486908 1.093092 2.772278 5.291142 4.715386 5.835410 2.723710 4.774148 3.573402 7.691678 5.930589 7.349440 7.233443 9.215599 4.542179 8.800451 9.072906 8.911139 9.372670 10.256730 7.906585 3.779056 3.761516 4.340777 0.000000 7.166773 7.340156 7.861504 7.175243 8.133897 2.187968 6.598817 9.237426 5.778384 8.563715 9.504693 9.987967 7.893142 2.770014 1.093068 3.487003 5.127980 5.490594 6.688285 2.723336 4.781609 3.570603 8.185841 6.495694 6.996476 7.224574 9.858503 5.109183 8.624323 9.146084 9.074435 10.268813 11.065393 8.820513 2.564710 3.106614 3.778915 1.774078 0.000000 8.519026 8.450754 8.911451 8.177855 9.047277 2.170362 7.974920 10.256946 6.802139 9.973946 10.413118 10.948840 8.709450 2.757319 1.093838 2.756711 6.491579 6.401801 7.477865 3.402765 5.881693 4.519714 9.240617 7.503657 8.494684 8.468642 10.895362 6.214330 10.148702 10.491331 10.448541 11.123575 12.015258 9.571858 3.106123 2.535550 3.762529 1.773772 1.773790 0.000000 7.621840 7.092938 7.650811 7.214121 8.189146 2.188020 7.119344 8.867383 6.114809 9.104119 9.363988 9.660426 8.187812 3.486508 2.771798 1.093118 5.809346 6.148103 7.266875 2.725917 4.780907 3.588497 7.640318 6.018300 7.933063 7.263234 9.357206 5.462317 9.571201 9.375997 9.564723 10.153758 10.641676 9.097510 4.340724 3.759400 3.779772 2.568869 3.781153 3.107050 0.000000 8.987105 8.637943 9.267813 8.794606 9.770832 2.170258 8.313096 10.528349 7.597241 10.464477 11.003254 11.339202 9.668860 2.756229 2.756947 1.093829 6.914135 7.506227 8.627310 3.403882 5.886247 4.530729 9.197838 7.571730 8.996852 8.492814 11.013348 6.906375 10.814367 10.750228 11.003319 11.780704 12.340958 10.564510 3.760732 2.532293 3.107376 3.108346 3.761493 2.534950 1.773529 0.000000 8.085883 7.703213 8.536698 8.329834 9.457685 2.188071 7.278018 9.744974 7.278438 9.512662 10.580606 10.706410 9.615898 2.769446 3.487060 1.093075 5.999251 7.511922 8.741111 2.725652 4.790840 3.594183 8.101941 6.628527 7.999165 7.272568 10.079288 6.452702 9.912719 9.646484 10.134398 11.453632 11.661618 10.582802 3.779309 3.103410 2.565618 3.781333 4.340453 3.761578 1.774300 1.773783 0.000000 2.859285 3.626912 4.537993 4.507952 5.818886 4.866858 2.203047 5.812532 3.651948 4.122913 6.868301 6.869896 6.309358 5.558085 5.006347 5.972130 1.086482 4.408154 5.727215 3.597005 2.110139 2.694328 4.402048 3.213288 2.525416 3.107773 6.174213 2.708976 4.123984 4.698407 4.810134 7.846814 7.850363 7.368379 5.163693 6.544229 5.837907 4.905764 4.553318 6.080586 5.904152 6.900214 6.240667 0.000000 5.222369 5.005263 4.645886 3.417589 3.893454 5.506981 5.717974 5.839836 2.132299 6.454222 5.313625 6.127081 3.391163 6.800412 4.663892 6.140734 4.843782 1.084184 2.166323 5.022580 5.159799 4.912116 6.055901 4.546531 6.333022 6.484841 6.763433 2.431258 6.779841 7.269293 6.425727 5.912473 7.193117 4.295538 6.736203 7.349534 7.521301 3.804677 4.527318 5.424725 5.541219 6.741315 6.921518 4.262122 0.000000 6.668955 6.289760 5.349607 3.916142 3.416698 7.854523 7.565873 6.123730 3.400360 7.591918 4.607759 5.822756 2.137488 9.186029 6.887334 8.303236 7.000069 2.167532 1.084032 7.462530 7.438303 7.334231 7.278949 6.125663 8.148421 8.311981 7.192965 4.279550 7.970156 8.467993 7.209962 4.749126 6.738367 2.473729 9.149814 9.635890 9.940398 5.942475 6.796456 7.467271 7.562205 8.795011 9.118052 6.456254 2.489584 0.000000 3.740856 3.648067 4.999253 5.484836 6.903882 4.684208 2.705844 6.074706 4.960015 4.943775 7.713523 7.365387 7.681094 5.384570 5.605887 5.153478 2.100110 5.995023 7.303911 3.260611 1.088297 2.143311 3.794394 2.862666 3.529393 2.404728 6.093974 3.947287 5.382776 4.875097 5.739303 8.774901 8.217643 8.746707 5.471820 6.429633 5.146870 5.538322 5.691729 6.617298 5.072860 6.237264 4.901768 3.070569 5.975191 8.146040 0.000000 1.024844 2.080279 2.599618 2.924395 4.128809 7.024179 2.068497 3.641380 2.894860 2.051085 4.850826 4.662230 4.992437 7.938298 7.038848 7.877467 2.562452 4.021741 4.954030 5.726591 3.720257 4.723843 2.928607 2.500917 2.455250 2.934849 4.010796 2.520487 2.349162 2.939760 2.400880 5.846283 5.564070 5.960912 7.641461 8.904098 8.193652 6.632301 6.685396 8.109158 7.531378 8.849471 8.135069 2.525235 4.487414 5.902508 4.208690 0.000000 C21H26N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.4301,2.2671,-.6136;-1.6444,1.5785,.7301;-2.6792,.4893,.6578;-2.3598,-.8014,.1202;-3.399,-1.7873,.0449;5.1106,-.6508,.2335;-.108,3.0191,-.6426;-3.9566,.7449,1.1121;-1.0613,-1.1616,-.338;-2.5724,3.1655,-.969;-4.7008,-1.4718,.5173;-4.9726,-.2348,1.0475;-3.1068,-3.0689,-.4937;6.3583,.061,-.3354;4.7498,-1.8595,-.6571;5.3975,-1.1301,1.6731;1.0475,2.0768,-.7023;-.8114,-2.4139,-.8517;-1.8427,-3.3776,-.9368;3.983,.2914,.2503;1.9466,1.9554,.2856;3.0476,1.0592,.2502;-1.943,2.3674,1.4187;-.6739,1.1998,1.0433;-.1409,3.6505,-1.5318;-.0901,3.653,.2441;-4.1869,1.7214,1.5238;-.245,-.4524,-.2807;-2.4096,3.5488,-1.9745;-2.6013,3.9818,-.2487;-3.4967,2.5937,-.9338;-5.475,-2.2291,.454;-5.965,.0002,1.4141;-3.9044,-3.8024,-.5459;6.1799,.407,-1.3568;7.2009,-.6365,-.349;6.6324,.9218,.2799;3.8682,-2.3791,-.2729;4.5455,-1.5424,-1.683;5.5862,-2.5643,-.6736;4.5275,-1.6384,2.0969;6.2366,-1.8318,1.6644;5.6577,-.289,2.321;1.1329,1.4709,-1.6001;.1872,-2.6648,-1.1914;-1.631,-4.3584,-1.3471;1.8388,2.5646,1.1809;-1.3773,1.5387,-1.3326; 0.4028695 0.1347303 0.1087743 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= 640 RedAO= T EigKep= 1.45D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.95D-07 NBFU= 634 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= 658 658 658 658 658 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.718699696274 -870.718699696 1 8.664833869274e+02 -5.316108136518e+03 1.919682920699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 4.1953 295.53 0.1538 0.000 77 82 0.12230 79 80 0.69096 -870.564526618 2 Singlet-A 4.3975 281.94 0.0010 0.000 77 80 0.50887 79 82 -0.48329 3 Singlet-A 4.4769 276.94 0.0033 0.000 79 81 0.70110 4 Singlet-A 4.6163 268.58 0.0171 0.000 78 80 0.70350 5 Singlet-A 4.8816 253.98 0.0019 0.000 76 80 -0.17952 76 81 0.67416 6 Singlet-A 5.0489 245.57 0.5396 0.000 78 81 0.67741 7 Singlet-A 5.2370 236.75 0.0255 0.000 77 80 -0.15253 77 81 0.68235 8 Singlet-A 5.3907 230.00 0.0002 0.000 76 80 0.68315 76 81 0.18031 9 Singlet-A 5.4533 227.36 0.2253 0.000 75 80 0.11406 77 80 0.21091 78 82 0.57491 79 82 0.27561 79 83 -0.15853 10 Singlet-A 5.4649 226.88 0.0064 0.000 75 80 -0.32761 78 82 0.19691 79 83 0.58370 PT36765.300S 2024-12-24T05:23:50.000 -14.43335 -10.22970 -10.22782 -10.21344 -10.20680 -10.20456 -10.19772 -10.19726 -10.19302 -10.19283 -10.18404 -10.18248 -10.18108 -10.18042 -10.18024 -10.18003 -10.17885 -10.17735 -10.17285 -10.15780 -10.15742 -10.15739 -1.00969 -0.88740 -0.83790 -0.83497 -0.82348 -0.79998 -0.76311 -0.75119 -0.74958 -0.72366 -0.71050 -0.68614 -0.68607 -0.67421 -0.63211 -0.62332 -0.61995 -0.59975 -0.58449 -0.54252 -0.52850 -0.52666 -0.51667 -0.50117 -0.49785 -0.49191 -0.47527 -0.46079 -0.45010 -0.44269 -0.44069 -0.43975 -0.42930 -0.42640 -0.41415 -0.40941 -0.40632 -0.40282 -0.39708 -0.39289 -0.39197 -0.39106 -0.38123 -0.37465 -0.36528 -0.36062 -0.34945 -0.34583 -0.34155 -0.34096 -0.33729 -0.33026 -0.29736 -0.27331 -0.25832 -0.24736 -0.23081 -0.06005 -0.04736 -0.02891 -0.00084 0.00034 0.00929 0.01413 0.01761 0.02363 0.02794 0.02989 0.03302 0.03742 0.04017 0.04134 0.04821 0.04975 0.05239 0.05660 0.06024 0.06123 0.06176 0.06440 0.06864 0.06951 0.07333 0.07674 0.08012 0.08054 0.08526 0.08875 0.09118 0.09463 0.09640 0.10264 0.10361 0.10816 0.10852 0.11114 0.11379 0.11526 0.12427 0.12617 0.12973 0.13189 0.13455 0.13943 0.14278 0.14420 0.14599 0.14814 0.15016 0.15787 0.16235 0.16321 0.16520 0.16702 0.16924 0.17103 0.17382 0.17521 0.17617 0.18016 0.18242 0.18595 0.18884 0.19026 0.19058 0.19342 0.19713 0.20021 0.20532 0.20713 0.21078 0.21202 0.21611 0.21781 0.21901 0.22395 0.22529 0.22815 0.23122 0.23433 0.23677 0.24005 0.24204 0.24271 0.24473 0.24845 0.25023 0.25072 0.25308 0.25389 0.25704 0.26005 0.26120 0.26300 0.26607 0.26861 0.27087 0.27262 0.27789 0.28183 0.28652 0.28793 0.28917 0.29269 0.29621 0.29754 0.29911 0.30273 0.30795 0.30935 0.31601 0.32043 0.32386 0.32546 0.33437 0.33565 0.33817 0.34192 0.34653 0.35472 0.36110 0.36250 0.37143 0.37525 0.38811 0.39269 0.40235 0.41221 0.41800 0.42886 0.43586 0.44402 0.44629 0.45147 0.45695 0.46707 0.47528 0.47729 0.48064 0.48726 0.49828 0.51417 0.51555 0.52409 0.52911 0.53216 0.53855 0.54078 0.54455 0.55078 0.55503 0.55796 0.56076 0.56195 0.56653 0.56998 0.57444 0.58464 0.58800 0.59042 0.59560 0.60124 0.61266 0.61622 0.62387 0.62528 0.62945 0.63578 0.63835 0.64000 0.64485 0.65173 0.65266 0.65503 0.65929 0.66402 0.67180 0.67376 0.68046 0.68806 0.69231 0.69551 0.69791 0.70305 0.70662 0.70680 0.71005 0.71203 0.71705 0.72039 0.72602 0.72749 0.72969 0.73289 0.73561 0.74017 0.74125 0.74518 0.74921 0.75211 0.76171 0.76530 0.76907 0.77454 0.77701 0.78070 0.79151 0.80463 0.80698 0.80821 0.81631 0.82640 0.83158 0.83735 0.84814 0.85703 0.86213 0.86504 0.87441 0.87848 0.89155 0.89772 0.90731 0.90922 0.91985 0.92350 0.93798 0.94069 0.95703 0.96799 0.97240 0.97537 0.97652 0.98684 0.99244 0.99711 1.00820 1.01467 1.02177 1.04547 1.04657 1.05417 1.06180 1.08169 1.08489 1.08768 1.09605 1.09710 1.10986 1.11888 1.13676 1.14405 1.14573 1.15601 1.16100 1.16930 1.17837 1.18212 1.19149 1.21758 1.23824 1.25518 1.26463 1.26853 1.27469 1.29411 1.33347 1.35923 1.36994 1.38107 1.39672 1.41492 1.42221 1.43027 1.44603 1.45068 1.45461 1.46259 1.46495 1.46747 1.47686 1.48073 1.48739 1.49180 1.49852 1.50382 1.51047 1.51339 1.51492 1.52072 1.52721 1.53414 1.54575 1.55887 1.56339 1.56739 1.57016 1.57358 1.58098 1.58472 1.58972 1.59619 1.60183 1.61291 1.62039 1.62486 1.62973 1.63323 1.64113 1.64561 1.65939 1.66179 1.66775 1.66916 1.67630 1.68763 1.69138 1.70599 1.70786 1.71840 1.73528 1.73704 1.74400 1.74765 1.74839 1.75213 1.75896 1.76734 1.77449 1.77724 1.79817 1.80417 1.81031 1.81319 1.82001 1.83206 1.83538 1.84211 1.86024 1.87372 1.88664 1.88889 1.89004 1.90735 1.91362 1.91891 1.92154 1.92564 1.93251 1.94210 1.94526 1.95313 1.95451 1.96284 1.97515 1.98338 1.99000 1.99449 1.99794 2.00328 2.01717 2.02589 2.03804 2.06874 2.08371 2.09026 2.10020 2.11003 2.11514 2.11965 2.12459 2.12999 2.15408 2.16135 2.18012 2.18535 2.19323 2.19650 2.19868 2.20745 2.21476 2.23305 2.24182 2.26597 2.27475 2.28635 2.29051 2.30307 2.32494 2.35250 2.38333 2.39309 2.39954 2.40521 2.41514 2.42357 2.42949 2.43909 2.44545 2.45239 2.46759 2.48049 2.48762 2.49166 2.50163 2.51358 2.52611 2.53080 2.53653 2.54349 2.55153 2.55194 2.55416 2.55592 2.56944 2.57246 2.58106 2.59574 2.60462 2.62101 2.62146 2.63937 2.65154 2.65495 2.65780 2.67924 2.68398 2.69367 2.70005 2.70656 2.71181 2.71596 2.72227 2.72431 2.74053 2.74271 2.74593 2.75147 2.75922 2.76242 2.77091 2.77922 2.78120 2.79221 2.79469 2.80832 2.81659 2.83443 2.83715 2.84228 2.85308 2.86248 2.87150 2.89580 2.89923 2.90529 2.90896 2.91550 2.92993 2.93825 2.95187 2.95500 2.95617 2.97490 2.99385 3.01454 3.02477 3.03358 3.04766 3.06308 3.07685 3.08468 3.09227 3.09802 3.11288 3.12758 3.16740 3.18732 3.19940 3.21179 3.21621 3.22516 3.26636 3.27632 3.30221 3.35169 3.39293 3.39832 3.40487 3.46125 3.48236 3.50101 3.52135 3.54441 3.55196 3.58566 3.59732 3.63074 3.63654 3.64382 3.68050 3.77223 3.78560 3.79788 3.79994 3.80302 3.80959 3.82056 3.83366 3.83505 3.83628 3.86526 3.87628 3.97587 4.03985 4.04940 4.06617 4.12805 4.22655 4.25331 4.29281 4.29482 4.31669 4.39747 4.43180 4.67804 4.70166 4.74115 4.82717 4.83762 23.50889 23.54827 23.78902 23.80719 23.83525 23.89374 23.90269 23.91846 23.93395 23.96676 23.96839 23.97102 23.97266 23.99960 24.01545 24.11318 24.12327 24.18387 24.19422 24.22138 25.12757 35.46078 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 48 N C C C 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 H H 0.157017 -0.700047 0.522117 0.170066 0.128933 0.816287 -0.679453 -0.188470 -0.169392 -0.340780 -0.268110 -0.365911 0.075461 -0.607808 -0.611852 -0.609887 0.026918 -0.257862 -0.550082 -0.122855 -0.474366 0.118539 0.231999 0.245549 0.225948 0.233686 0.165390 0.214797 0.198751 0.207261 0.207802 0.164421 0.168428 0.162571 0.156699 0.159573 0.160188 0.157895 0.157366 0.160424 0.155970 0.159015 0.158895 0.187037 0.175036 0.166986 0.194899 0.354951 1.00000 -6.0207 9.6398 -2.5260 11.6428 -92.2802 -90.1713 -127.4685 -20.2134 1.1319 -1.0577 11.0265 13.1354 -24.1618 -20.2134 1.1319 -1.0577 -37.9607 89.4659 -15.1004 -73.2349 -14.7108 19.2376 -2.1691 34.0944 -28.0896 4.4611 -8865.0845 -2621.0085 -684.9657 -221.1735 -89.2224 -119.9933 12.6911 13.7966 -33.0878 -1952.0907 -1812.6614 -576.2655 11.6712 58.0408 -63.7414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum terbinafine CONF15 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.7186997 RMSD=2.122e-09 PG=C01[X(C21H26N1)] 0 2.3997409197 -1.2610564141 -0.3233249274 0 1.9704693305 -0.7723098425 1.0559756895 0 2.3426186459 0.6649896198 1.2967181987 0 1.5620144175 1.7345920266 0.7457666802 0 1.9882201207 3.0839061895 0.9806668205 0 -4.7499478867 -1.822601815 -1.0841340432 0 1.6418995451 -2.5180885494 -0.7228768463 0 3.4584010811 0.9520192282 2.0557565507 0 0.3787668792 1.5300420851 -0.018462727 0 3.878739218 -1.4707444063 -0.4058649629 0 3.1497994383 3.3267978824 1.7610532995 0 3.865659509 2.2836810981 2.294704343 0 1.2353634418 4.1580727011 0.4353427305 0 -5.3510580952 -2.9253122308 -1.9840155736 0 -4.838287073 -0.4588646189 -1.8029888312 0 -5.5253943169 -1.7609774822 0.2497553967 0 0.2171956848 -2.2104364228 -1.04259357 0 -0.3292505007 2.5939534326 -0.5297969305 0 0.1030525031 3.9217557673 -0.3073506009 0 -3.3400769439 -2.1361478038 -0.8130649807 0 -0.8130380583 -2.6701802571 -0.3171140164 0 -2.1742308025 -2.3819163978 -0.6010801152 0 2.4604448548 -1.4357505405 1.767007388 0 0.8964921651 -0.9328263441 1.1219582839 0 2.1592735805 -2.9157656201 -1.5973037302 0 1.7464860558 -3.2214750325 0.1033942537 0 4.0382540631 0.1368395039 2.4744550239 0 0.0129655093 0.527631183 -0.2021335324 0 4.1345616676 -1.7219583776 -1.4334801257 0 4.1457528202 -2.286205716 0.2648028992 0 4.3833745212 -0.5539827856 -0.1102646213 0 3.4579603211 4.3531392334 1.9300152485 0 4.7471849138 2.4726669323 2.8961697569 0 1.5725133383 5.172545583 0.620179787 0 -4.8194641394 -2.9857458915 -2.9371669105 0 -6.4011776982 -2.696608447 -2.1878948758 0 -5.2988553043 -3.9013596527 -1.4948508007 0 -4.4178347649 0.3376596172 -1.1836181763 0 -4.2975194773 -0.4814962229 -2.7526501911 0 -5.8860156349 -0.2204893561 -2.0077438454 0 -5.1176208025 -0.9858893962 0.9038698912 0 -6.5755716636 -1.527786201 0.0517361792 0 -5.47753509 -2.7185007168 0.7747998874 0 0.0404720608 -1.5770343398 -1.9074717149 0 -1.229243596 2.4118986247 -1.1062721429 0 -0.4633466328 4.7489849197 -0.7196736171 0 -0.6150410628 -3.2959075377 0.5510181862 0 2.1544794519 -0.5336917844 -1.0023637528 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] 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 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.3997,-1.2611,-.3233;1.9705,-.7723,1.056;2.3426,.665,1.2967;1.562,1.7346,.7458;1.9882,3.0839,.9807;-4.7499,-1.8226,-1.0841;1.6419,-2.5181,-.7229;3.4584,.952,2.0558;.3788,1.53,-.0185;3.8787,-1.4707,-.4059;3.1498,3.3268,1.7611;3.8657,2.2837,2.2947;1.2354,4.1581,.4353;-5.3511,-2.9253,-1.984;-4.8383,-.4589,-1.803;-5.5254,-1.761,.2498;.2172,-2.2104,-1.0426;-.3293,2.594,-.5298;.1031,3.9218,-.3074;-3.3401,-2.1361,-.8131;-.813,-2.6702,-.3171;-2.1742,-2.3819,-.6011;2.4604,-1.4358,1.767;.8965,-.9328,1.122;2.1593,-2.9158,-1.5973;1.7465,-3.2215,.1034;4.0383,.1368,2.4745;.013,.5276,-.2021;4.1346,-1.722,-1.4335;4.1458,-2.2862,.2648;4.3834,-.554,-.1103;3.458,4.3531,1.93;4.7472,2.4727,2.8962;1.5725,5.1725,.6202;-4.8195,-2.9857,-2.9372;-6.4012,-2.6966,-2.1879;-5.2989,-3.9014,-1.4949;-4.4178,.3377,-1.1836;-4.2975,-.4815,-2.7527;-5.886,-.2205,-2.0077;-5.1176,-.9859,.9039;-6.5756,-1.5278,.0517;-5.4775,-2.7185,.7748;.0405,-1.577,-1.9075;-1.2292,2.4119,-1.1063;-.4633,4.749,-.7197;-.615,-3.2959,.551;2.1545,-.5337,-1.0024; oldchk=opt-b3lyp-pople.chk #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 terbinafine CONF15 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 48 14 12 12 12 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 1 1 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 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 1.0078250 1.0078250 2 0 0 0 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 1 1 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 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 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 1224 A 1092 A 1092 1562 1224 79 79 1659.2555920702 48 48 48 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 -0.0470823386 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.524998 0.000000 2.517430 1.504088 0.000000 3.289172 2.558832 1.434204 0.000000 4.555046 3.856992 2.465085 1.434391 0.000000 7.211949 7.130722 7.884229 7.472820 8.587207 0.000000 1.521215 2.513965 3.834287 4.499843 5.865522 6.439714 0.000000 3.417381 2.487331 1.379672 2.434086 2.803960 9.215988 4.802305 0.000000 3.459409 2.998126 2.516889 1.423363 2.450121 6.219292 4.298728 3.757744 0.000000 1.496067 2.503254 3.133659 4.119181 5.122634 8.662453 2.490156 3.479375 4.626511 0.000000 5.094667 4.323267 2.819995 2.467182 1.420305 9.849742 6.527355 2.412811 3.751484 5.314443 0.000000 4.644153 3.803324 2.436348 2.829750 2.427310 10.124564 6.091625 1.412897 4.251721 4.624820 1.373074 0.000000 5.594489 5.023369 3.764254 2.465020 1.420565 8.596582 6.788068 4.224502 2.801114 6.275241 2.472568 3.726798 0.000000 8.099539 8.214726 9.101986 8.772513 9.938061 1.545021 7.117426 10.438392 7.519606 9.476048 11.197276 11.418798 9.970385 0.000000 7.431148 7.391285 7.901686 7.229887 8.179313 1.544129 6.884756 9.258269 5.861564 8.886079 9.531168 10.003566 7.950816 2.525682 0.000000 7.961539 7.603646 8.299824 7.918106 8.970035 1.544142 7.272505 9.556703 6.764752 9.431426 10.169979 10.427510 8.987627 2.525035 2.526138 0.000000 2.486398 3.089688 4.272924 4.535418 5.938028 4.982435 1.492196 5.486922 3.881511 3.789389 6.864515 6.681762 6.616560 5.692343 5.404083 5.903348 0.000000 4.727698 4.374370 3.767750 2.437714 2.809310 6.273421 5.482307 4.871072 1.376466 5.851863 4.229521 5.066690 2.413707 7.602342 5.592149 6.824444 4.862481 0.000000 5.668913 5.232605 4.265585 2.832192 2.432044 7.559937 6.634177 5.065765 2.424823 6.583660 3.730273 4.859135 1.374615 8.912961 6.770791 8.017683 6.177167 1.414011 0.000000 5.826761 5.792691 6.677618 6.437630 7.671844 1.469532 4.997410 7.999138 5.282248 7.260846 8.865007 9.006429 7.881014 2.457224 2.457206 2.458852 3.565444 5.614194 6.986350 0.000000 3.508221 3.638022 4.866825 5.115917 6.529992 4.099508 2.492889 6.082437 4.376238 4.843480 7.482420 7.297434 7.168485 4.841206 4.827046 4.832628 1.341293 5.290594 6.655294 2.630035 0.000000 4.717488 4.745019 5.769506 5.720067 7.050045 2.679644 3.820501 7.064025 4.707511 6.124279 8.155636 8.162943 7.447883 3.507139 3.498558 3.512803 2.437880 5.307383 6.708843 1.210181 1.420063 0.000000 2.098498 1.088942 2.155960 3.449809 4.611792 7.763274 2.835665 2.603985 4.039457 2.595026 4.812184 4.010893 5.879202 8.792528 8.183561 8.135198 3.677793 5.412599 6.209922 6.386970 4.072231 5.289923 0.000000 2.111003 1.087909 2.162138 2.774808 4.164850 6.127057 2.544033 3.314815 2.763027 3.393729 4.861094 4.531800 5.148158 7.255960 6.455048 6.533544 2.603654 4.082758 5.122445 4.810490 2.830516 3.807632 1.764928 0.000000 2.102120 3.416130 4.607688 5.241424 6.532324 7.013964 1.091075 5.476526 5.042633 2.542474 7.157465 6.715186 7.417847 7.520287 7.419200 7.987445 2.139360 6.139163 7.255599 5.609429 3.245587 4.478473 3.687782 3.594586 0.000000 2.109993 2.637421 4.109015 5.000927 6.370704 6.750609 1.090144 4.915326 4.945950 2.805514 6.899058 6.292812 7.404672 7.404061 7.390910 7.418539 2.161994 6.207159 7.341344 5.281189 2.651776 4.071015 2.542864 2.645350 1.776577 0.000000 3.530781 2.667278 2.131006 3.416568 3.888347 9.681707 4.797300 1.084461 4.641928 3.302426 3.387348 2.161256 5.308907 10.835770 9.871392 10.000718 5.699107 5.842776 6.127793 8.391307 6.261570 7.375501 2.337307 3.583867 5.424775 4.706634 0.000000 2.985094 2.665428 2.773573 2.180555 3.440231 5.383945 3.492994 4.141159 1.082762 4.356514 4.639953 4.915400 3.883393 6.623494 5.202938 6.009606 2.871428 2.119944 3.396950 4.325720 3.304769 3.661755 3.704395 2.160272 4.290702 4.141768 4.849721 0.000000 2.110563 3.432567 4.045067 4.828546 5.790615 8.891945 2.711484 4.447710 5.165634 1.088369 6.055142 5.478760 6.817083 9.577480 9.068845 9.805588 3.967009 6.274501 7.026574 7.511770 5.159859 6.397601 3.623217 4.199772 2.313823 3.211454 4.328552 4.854320 0.000000 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6.125533 5.824978 10.020150 8.227402 9.148974 4.666896 5.438110 7.478221 7.016198 2.477199 5.982932 6.059378 5.471077 4.281543 2.476233 0.000000 6.554826 5.974077 4.622643 3.440263 2.159902 9.581769 7.807334 4.840485 3.885965 7.106669 2.682575 4.050690 1.084892 10.967815 8.870338 9.929313 7.688311 3.404158 2.141052 8.922148 8.250923 8.520532 6.765590 6.163145 8.407277 8.411713 5.905637 4.968261 7.636478 7.898153 6.420874 2.437623 4.748475 0.000000 7.869158 8.182156 9.085653 8.750363 9.926463 2.188942 6.846240 10.438311 7.478822 9.184850 11.199582 11.426754 9.953336 1.093042 2.769809 3.486383 5.436769 7.555825 8.880354 2.724374 4.797469 3.580387 8.805045 7.305007 7.106540 7.239633 10.839528 6.570891 9.166941 9.545527 9.929607 12.085713 12.463662 10.957637 0.000000 9.110082 9.182053 9.994841 9.573627 10.669402 2.169962 8.177361 11.337211 8.278808 10.505002 11.962307 12.259891 10.591732 1.093903 2.756497 2.754004 6.734311 8.222386 9.468062 3.402148 5.893032 4.525936 9.785672 8.205001 8.583598 8.479971 11.779120 7.448503 10.607586 10.836139 11.189904 12.800732 13.298688 11.549399 1.773930 0.000000 8.222655 8.315092 9.329337 9.157284 10.393440 2.188886 7.119232 10.623165 7.994701 9.556256 11.585635 11.687762 10.553488 1.093012 3.486810 2.770597 5.787104 8.235132 9.580809 2.723530 4.798481 3.587591 8.770729 7.351341 7.523668 7.256271 10.919893 7.035803 9.682092 9.741957 10.337678 12.511925 12.681964 11.576909 1.774384 1.773936 0.000000 7.055164 6.859901 7.208533 6.436812 7.298187 2.187904 6.714757 8.538506 5.078066 8.526920 8.653041 9.192497 7.012506 3.486908 1.093092 2.772278 5.291142 4.715386 5.835410 2.723710 4.774148 3.573402 7.691678 5.930589 7.349440 7.233443 9.215599 4.542179 8.800451 9.072906 8.911139 9.372670 10.256730 7.906585 3.779056 3.761516 4.340777 0.000000 7.166773 7.340156 7.861504 7.175243 8.133897 2.187968 6.598817 9.237426 5.778384 8.563715 9.504693 9.987967 7.893142 2.770014 1.093068 3.487003 5.127980 5.490594 6.688285 2.723336 4.781609 3.570603 8.185841 6.495694 6.996476 7.224574 9.858503 5.109183 8.624323 9.146084 9.074435 10.268813 11.065393 8.820513 2.564710 3.106614 3.778915 1.774078 0.000000 8.519026 8.450754 8.911451 8.177855 9.047277 2.170362 7.974920 10.256946 6.802139 9.973946 10.413118 10.948840 8.709450 2.757319 1.093838 2.756711 6.491579 6.401801 7.477865 3.402765 5.881693 4.519714 9.240617 7.503657 8.494684 8.468642 10.895362 6.214330 10.148702 10.491331 10.448541 11.123575 12.015258 9.571858 3.106123 2.535550 3.762529 1.773772 1.773790 0.000000 7.621840 7.092938 7.650811 7.214121 8.189146 2.188020 7.119344 8.867383 6.114809 9.104119 9.363988 9.660426 8.187812 3.486508 2.771798 1.093118 5.809346 6.148103 7.266875 2.725917 4.780907 3.588497 7.640318 6.018300 7.933063 7.263234 9.357206 5.462317 9.571201 9.375997 9.564723 10.153758 10.641676 9.097510 4.340724 3.759400 3.779772 2.568869 3.781153 3.107050 0.000000 8.987105 8.637943 9.267813 8.794606 9.770832 2.170258 8.313096 10.528349 7.597241 10.464477 11.003254 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6.544229 5.837907 4.905764 4.553318 6.080586 5.904152 6.900214 6.240667 0.000000 5.222369 5.005263 4.645886 3.417589 3.893454 5.506981 5.717974 5.839836 2.132299 6.454222 5.313625 6.127081 3.391163 6.800412 4.663892 6.140734 4.843782 1.084184 2.166323 5.022580 5.159799 4.912116 6.055901 4.546531 6.333022 6.484841 6.763433 2.431258 6.779841 7.269293 6.425727 5.912473 7.193117 4.295538 6.736203 7.349534 7.521301 3.804677 4.527318 5.424725 5.541219 6.741315 6.921518 4.262122 0.000000 6.668955 6.289760 5.349607 3.916142 3.416698 7.854523 7.565873 6.123730 3.400360 7.591918 4.607759 5.822756 2.137488 9.186029 6.887334 8.303236 7.000069 2.167532 1.084032 7.462530 7.438303 7.334231 7.278949 6.125663 8.148421 8.311981 7.192965 4.279550 7.970156 8.467993 7.209962 4.749126 6.738367 2.473729 9.149814 9.635890 9.940398 5.942475 6.796456 7.467271 7.562205 8.795011 9.118052 6.456254 2.489584 0.000000 3.740856 3.648067 4.999253 5.484836 6.903882 4.684208 2.705844 6.074706 4.960015 4.943775 7.713523 7.365387 7.681094 5.384570 5.605887 5.153478 2.100110 5.995023 7.303911 3.260611 1.088297 2.143311 3.794394 2.862666 3.529393 2.404728 6.093974 3.947287 5.382776 4.875097 5.739303 8.774901 8.217643 8.746707 5.471820 6.429633 5.146870 5.538322 5.691729 6.617298 5.072860 6.237264 4.901768 3.070569 5.975191 8.146040 0.000000 1.024844 2.080279 2.599618 2.924395 4.128809 7.024179 2.068497 3.641380 2.894860 2.051085 4.850826 4.662230 4.992437 7.938298 7.038848 7.877467 2.562452 4.021741 4.954030 5.726591 3.720257 4.723843 2.928607 2.500917 2.455250 2.934849 4.010796 2.520487 2.349162 2.939760 2.400880 5.846283 5.564070 5.960912 7.641461 8.904098 8.193652 6.632301 6.685396 8.109158 7.531378 8.849471 8.135069 2.525235 4.487414 5.902508 4.208690 0.000000 C21H26N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-1.4301,2.2671,-.6136;-1.6444,1.5785,.7301;-2.6792,.4893,.6578;-2.3598,-.8014,.1202;-3.399,-1.7873,.0449;5.1106,-.6508,.2335;-.108,3.0191,-.6426;-3.9566,.7449,1.1121;-1.0613,-1.1616,-.338;-2.5724,3.1655,-.969;-4.7008,-1.4718,.5173;-4.9726,-.2348,1.0475;-3.1068,-3.0689,-.4937;6.3583,.061,-.3354;4.7498,-1.8595,-.6571;5.3975,-1.1301,1.6731;1.0475,2.0768,-.7023;-.8114,-2.4139,-.8517;-1.8427,-3.3776,-.9368;3.983,.2914,.2503;1.9466,1.9554,.2856;3.0476,1.0592,.2502;-1.943,2.3674,1.4187;-.6739,1.1998,1.0433;-.1409,3.6505,-1.5318;-.0901,3.653,.2441;-4.1869,1.7214,1.5238;-.245,-.4524,-.2807;-2.4096,3.5488,-1.9745;-2.6013,3.9818,-.2487;-3.4967,2.5937,-.9338;-5.475,-2.2291,.454;-5.965,.0002,1.4141;-3.9044,-3.8024,-.5459;6.1799,.407,-1.3568;7.2009,-.6365,-.349;6.6324,.9218,.2799;3.8682,-2.3791,-.2729;4.5455,-1.5424,-1.683;5.5862,-2.5643,-.6736;4.5275,-1.6384,2.0969;6.2366,-1.8318,1.6644;5.6577,-.289,2.321;1.1329,1.4709,-1.6001;.1872,-2.6648,-1.1914;-1.631,-4.3584,-1.3471;1.8388,2.5646,1.1809;-1.3773,1.5387,-1.3326; 0.4028695 0.1347303 0.1087743 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= 1092 RedAO= T EigKep= 1.01D-06 NBF= 1092 NBsUse= 1085 1.00D-06 EigRej= 8.88D-07 NBFU= 1085 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= 1206 1206 1206 1206 1206 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.725995326207 -870.776672625330 -0.050677299123 -870.776720448109 -0.000047822779 -870.776822045643 -0.000101597534 -870.776825949598 -0.000003903955 -870.776828314406 -0.000002364808 -870.776828356417 -0.000000042012 -870.776828369244 -0.000000012827 -870.776828370218 -0.000000000974 -870.776828370322 -0.000000000104 -870.776828370445 -0.000000000123 -870.776828370 11 8.662268395698e+02 -5.316122198453e+03 1.919895401318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.44891 0.45117 0.45393 0.45514 0.45618 0.46482 0.46729 0.46884 0.47432 0.47723 0.47884 0.47968 0.48447 0.49119 0.49379 0.49681 0.50472 0.50836 0.51166 0.51650 0.51949 0.52241 0.52452 0.52663 0.53233 0.53417 0.53864 0.54140 0.54169 0.54605 0.54927 0.55391 0.55608 0.55927 0.56258 0.56428 0.56568 0.57236 0.57804 0.58016 0.58135 0.58364 0.58828 0.59300 0.59525 0.59667 0.59904 0.60117 0.60473 0.61028 0.61107 0.61376 0.61757 0.62156 0.62468 0.62880 0.63230 0.63384 0.63726 0.64051 0.64197 0.64589 0.65175 0.65626 0.65935 0.66303 0.66419 0.66567 0.66914 0.67582 0.67903 0.68221 0.68735 0.68864 0.69348 0.69609 0.69930 0.70403 0.70979 0.71188 0.71784 0.71860 0.72577 0.72813 0.73064 0.73386 0.73768 0.74326 0.74467 0.75028 0.75952 0.76199 0.76454 0.76764 0.77325 0.77722 0.78243 0.78946 0.79283 0.79529 0.79862 0.80204 0.80501 0.81083 0.81977 0.82257 0.82647 0.82874 0.83285 0.83649 0.84085 0.84816 0.85357 0.85811 0.86459 0.86739 0.87345 0.87989 0.88620 0.89511 0.89819 0.90349 0.90720 0.90841 0.91755 0.92387 0.93404 0.94268 0.94944 0.95470 0.95794 0.97002 0.97203 0.97759 0.98397 0.98863 0.99234 0.99795 1.00427 1.00786 1.01158 1.01383 1.01631 1.01938 1.02550 1.03542 1.04684 1.04753 1.05173 1.05705 1.05990 1.06715 1.06980 1.07465 1.07922 1.08351 1.09002 1.09262 1.10282 1.10478 1.10841 1.11244 1.12110 1.12366 1.12760 1.13020 1.13905 1.14212 1.14422 1.14740 1.15142 1.15548 1.16112 1.16355 1.16798 1.17191 1.17481 1.17911 1.18893 1.19055 1.19405 1.19858 1.20211 1.20931 1.21695 1.22023 1.22380 1.22552 1.22759 1.22996 1.23272 1.23778 1.23974 1.24152 1.24546 1.25213 1.25903 1.26597 1.26763 1.27668 1.28046 1.28360 1.28660 1.29281 1.29430 1.29750 1.30487 1.30903 1.31068 1.32119 1.32435 1.32678 1.33159 1.33391 1.33771 1.34108 1.34584 1.35425 1.35707 1.35846 1.36336 1.36811 1.37175 1.38084 1.38295 1.38497 1.39960 1.40041 1.40387 1.40783 1.40943 1.41208 1.41458 1.42211 1.42795 1.43631 1.44087 1.44268 1.45269 1.45488 1.45781 1.46076 1.46757 1.47250 1.47570 1.47720 1.48306 1.48724 1.49334 1.49550 1.50351 1.50952 1.51130 1.51373 1.51645 1.52278 1.52461 1.52585 1.53035 1.53293 1.53961 1.54082 1.54613 1.55568 1.56051 1.56593 1.57691 1.57885 1.58629 1.59024 1.59352 1.60084 1.60897 1.61453 1.61859 1.62616 1.63081 1.63726 1.64490 1.65641 1.65883 1.66192 1.66994 1.68355 1.68955 1.69219 1.69869 1.70997 1.71794 1.72634 1.73683 1.74118 1.74607 1.75209 1.77342 1.78324 1.78545 1.78928 1.79501 1.80798 1.81207 1.81860 1.82394 1.82600 1.84174 1.85042 1.85619 1.85881 1.86839 1.87956 1.88743 1.90123 1.90552 1.91525 1.92097 1.93133 1.94181 1.95232 1.95978 1.96658 1.97531 1.97661 1.98680 1.99379 2.00784 2.01161 2.01889 2.02795 2.03175 2.03578 2.04971 2.05460 2.05936 2.07285 2.07986 2.09290 2.10317 2.10765 2.11057 2.11231 2.11647 2.12298 2.13272 2.13855 2.13925 2.14428 2.15085 2.16256 2.17713 2.18559 2.19307 2.20556 2.22078 2.22552 2.23746 2.24338 2.27563 2.27678 2.30375 2.31479 2.31514 2.33124 2.33649 2.34482 2.35448 2.36396 2.37870 2.39033 2.40925 2.41297 2.42017 2.43637 2.44108 2.44631 2.46712 2.47049 2.48815 2.49696 2.50050 2.52367 2.53787 2.55737 2.56472 2.56654 2.60846 2.61484 2.61911 2.63846 2.64066 2.65313 2.66139 2.66912 2.67684 2.68825 2.70869 2.71425 2.72608 2.73205 2.74040 2.74898 2.75615 2.76503 2.77238 2.77895 2.78743 2.79508 2.80192 2.80333 2.81254 2.82311 2.82400 2.83264 2.83976 2.84478 2.85871 2.85999 2.86616 2.87037 2.87558 2.87966 2.88134 2.89373 2.89511 2.89682 2.89957 2.90443 2.91095 2.92021 2.93074 2.93340 2.93618 2.94372 2.94893 2.95870 2.96128 2.96879 2.97261 2.97545 2.98170 2.98711 2.99253 2.99719 3.00244 3.01027 3.02404 3.03013 3.03277 3.03764 3.04633 3.05172 3.06298 3.06832 3.07271 3.07966 3.08501 3.09254 3.10061 3.10648 3.10931 3.11565 3.12303 3.12626 3.13117 3.14426 3.14932 3.15361 3.15909 3.16596 3.17356 3.17707 3.18096 3.18975 3.19560 3.20052 3.21199 3.21891 3.22446 3.23440 3.23606 3.24048 3.24939 3.25519 3.26707 3.27131 3.28030 3.28483 3.28688 3.29835 3.30289 3.30428 3.30837 3.30884 3.31321 3.32127 3.33483 3.33807 3.34620 3.35591 3.36021 3.36976 3.37334 3.38248 3.39531 3.40113 3.40204 3.41120 3.41502 3.42128 3.43304 3.44295 3.45156 3.45989 3.46627 3.46682 3.47406 3.48260 3.49321 3.50305 3.51214 3.52402 3.53555 3.54470 3.54812 3.55720 3.56559 3.57052 3.57207 3.58839 3.59327 3.60339 3.60633 3.61964 3.63866 3.65485 3.66220 3.66801 3.67640 3.69354 3.69962 3.70798 3.71689 3.72361 3.73413 3.74182 3.75227 3.76749 3.77255 3.77724 3.79107 3.79891 3.81128 3.81317 3.81642 3.82691 3.84812 3.85163 3.85599 3.86683 3.87381 3.88195 3.89355 3.90231 3.92126 3.92543 3.93418 3.95407 3.95755 3.96601 3.97598 3.97708 3.98180 4.01533 4.02866 4.04507 4.04942 4.06503 4.07593 4.09648 4.12784 4.13739 4.14394 4.14883 4.16955 4.18324 4.19029 4.20129 4.20556 4.20817 4.22679 4.23312 4.24647 4.25447 4.26590 4.27310 4.28800 4.29058 4.29496 4.29866 4.30047 4.31634 4.32557 4.33022 4.33454 4.33574 4.34665 4.35011 4.35516 4.35977 4.36091 4.36984 4.37563 4.38335 4.39088 4.39630 4.40345 4.40844 4.42353 4.43325 4.44107 4.44591 4.45170 4.46549 4.47669 4.47823 4.48419 4.48968 4.49244 4.50500 4.51343 4.51910 4.53103 4.55010 4.55574 4.55790 4.56353 4.56999 4.58393 4.58718 4.59290 4.59425 4.60085 4.60443 4.61310 4.62176 4.62601 4.63255 4.65809 4.66408 4.67571 4.69551 4.69999 4.70822 4.71779 4.74263 4.74939 4.75881 4.76335 4.76542 4.77861 4.79639 4.79840 4.81639 4.81846 4.83531 4.85181 4.86795 4.90411 4.91939 4.95740 4.98145 4.98784 4.99112 4.99279 4.99946 5.00758 5.02309 5.03946 5.04246 5.06227 5.11674 5.20357 5.26393 5.32226 5.33203 5.40680 5.45993 5.46075 5.46314 5.49005 5.51630 5.63666 5.64757 5.71060 5.74575 5.78668 5.80406 5.80741 5.81002 5.82828 5.82965 5.83609 5.84795 5.85982 5.87845 5.88001 5.88324 5.90365 5.91086 5.93048 5.95082 6.00163 6.01060 6.05054 6.12117 6.14921 6.19113 6.21532 6.23491 6.43402 6.55051 6.60059 7.04675 7.05668 7.08437 7.10470 7.12848 7.14760 7.15134 7.16124 7.16864 7.18823 7.20004 7.21855 7.22004 7.24152 7.25506 7.26323 7.26476 7.28093 7.28464 7.29436 7.30829 7.31489 7.32083 7.32437 7.32607 7.33272 7.33607 7.33990 7.37114 7.38961 7.40757 7.42291 7.44574 7.45271 7.45597 7.46905 7.47408 7.49519 7.50304 7.51120 7.52274 7.52917 7.53312 7.55974 7.56735 7.57020 7.60203 7.60384 7.60640 7.63067 7.64353 7.65494 7.66565 7.68052 7.68536 7.71835 7.73970 7.79567 7.81113 7.84052 7.84822 7.86017 7.86872 7.88183 7.90543 7.92077 7.92801 7.93494 7.95606 7.96322 7.97624 7.98641 7.99139 8.01416 8.01792 8.02313 8.03628 8.03942 8.13696 8.13918 8.15414 8.19153 8.20473 8.21825 8.22780 8.24750 8.26082 8.29585 8.33606 8.36225 8.36398 8.40833 8.43758 8.45771 8.46958 8.48019 8.49271 8.54548 8.64313 8.69324 8.72142 8.72359 9.02333 9.31786 9.43396 10.49290 10.52858 11.14013 11.15620 11.21225 23.96924 24.06150 24.31563 24.38325 24.38812 24.39142 24.39450 24.42483 24.47242 24.72609 24.75174 24.83926 24.94446 25.09791 25.26830 25.42334 25.45531 25.68439 25.74647 25.80779 27.12657 35.86000 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 48 N C C C 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 H H -0.506193 -0.154370 0.673125 -0.155166 0.530142 -0.458746 0.111575 -0.336859 -0.331011 -0.157287 -0.285963 -0.317131 -0.272234 -0.421405 -0.467441 -0.432535 -0.447475 -0.176598 -0.489637 -0.045640 -0.030634 0.515736 0.169841 0.244106 0.181544 0.185567 0.158264 0.266086 0.175840 0.192209 0.209170 0.153203 0.160067 0.151420 0.161033 0.158596 0.163638 0.167002 0.166274 0.157857 0.160779 0.155618 0.163782 0.160564 0.169642 0.157178 0.183042 0.283427 1.00000 -6.0083 9.6415 -2.5227 11.6371 -92.3339 -90.2009 -127.1338 -20.2157 1.1779 -1.2444 10.8890 13.0219 -23.9109 -20.2157 1.1779 -1.2444 -36.2323 90.4634 -15.0277 -72.5145 -13.7525 18.5805 -2.6738 33.8706 -27.9446 4.6697 -8871.5502 -2621.2962 -683.8525 -224.1658 -85.5965 -122.1601 9.8866 13.2145 -33.0323 -1953.4672 -1809.8716 -575.9860 10.4998 57.5341 -62.6583 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Single Point terbinafine CONF15water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.7768284 RMSD=3.414e-09 Dipole=4.0447507,-2.0872743,-0.4947268 Quadrupole=20.144888,-3.4704378,-16.6744503,-9.3286192,5.44416,0.7476094 PG=C01 [X(C21H26N1)] 0 2.3997409197 -1.2610564141 -0.3233249274 0 1.9704693305 -0.7723098425 1.0559756895 0 2.3426186459 0.6649896198 1.2967181987 0 1.5620144175 1.7345920266 0.7457666802 0 1.9882201207 3.0839061895 0.9806668205 0 -4.7499478867 -1.822601815 -1.0841340432 0 1.6418995451 -2.5180885494 -0.7228768463 0 3.4584010811 0.9520192282 2.0557565507 0 0.3787668792 1.5300420851 -0.018462727 0 3.878739218 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