Gaussian 16 GINC-HAMILTON08 APULGAR Optimization terbinafine CONF2 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:3.2586,-1.122,-.7312;3.4564,-.0678,.3286;2.1747,.4954,.8548;1.3575,1.3525,.0621;.0819,1.7293,.5619;-3.9793,-.8042,-.1628;2.2798,-2.1959,-.3558;1.7606,.1262,2.1078;1.7479,1.8398,-1.2088;4.5715,-1.7076,-1.0998;-.3185,1.2979,1.8475;.5133,.5335,2.6153;-.7683,2.5316,-.2335;-4.2092,-.4165,-1.627;-4.19,.4203,.7364;-4.9499,-1.9191,.2407;.8662,-1.7722,-.5605;.908,2.626,-1.9509;-.3692,2.9666,-1.4668;-2.6014,-1.2745,-.0011;-.1001,-2.0043,.3293;-1.4535,-1.6259,.1256;4.1015,.6882,-.118;4.0144,-.5517,1.1288;2.5039,-3.0409,-1.0093;2.4886,-2.4969,.6704;2.3889,-.5212,2.707;2.7307,1.6183,-1.6057;4.958,-2.2681,-.2529;5.2566,-.9062,-1.3605;4.4368,-2.3662,-1.9525;-1.2953,1.5881,2.2155;.2102,.2177,3.6044;-1.7436,2.7997,.1547;-3.5347,.383,-1.936;-5.2335,-.0646,-1.7616;-4.0548,-1.2672,-2.2917;-3.5187,1.2345,.4601;-5.2154,.7808,.6368;-4.0182,.177,1.7855;-4.8191,-2.8043,-.3826;-4.8076,-2.2123,1.2813;-5.9789,-1.5741,.125;.6319,-1.3043,-1.512;1.2307,2.9937,-2.916;-1.0266,3.5799,-2.0684;.1417,-2.4745,1.2778;2.8978,-.6663,-1.5737; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600378/Gau-1713681.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600378/" 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 CONF2 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 1.5079 1.5008 1.484 1.0235 1.4956 1.0896 1.0889 1.425 1.3704 1.421 1.416 1.4139 1.4139 1.532 1.5338 1.5323 1.4649 1.4899 1.0915 1.0896 1.4068 1.083 1.369 1.0828 1.0867 1.0861 1.0858 1.3659 1.0834 1.0816 1.3673 1.0834 1.0907 1.0914 1.0905 1.0908 1.0915 1.0905 1.0905 1.0905 1.0914 1.3339 1.0859 1.4077 1.082 1.0818 1.2072 1.42 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 114.2005 109.5376 108.2753 110.8993 107.1311 106.4468 113.4652 105.9396 105.8494 112.9689 110.3634 107.8241 121.4843 118.632 119.8258 118.5972 123.2381 118.1619 119.5456 119.4988 120.9556 109.7384 109.9244 109.1432 109.8439 108.7111 109.4571 112.3928 105.6801 107.9596 109.4315 112.9378 108.1032 121.3192 119.4489 119.195 120.9964 120.5847 118.4016 108.9449 109.0563 108.9456 110.0756 110.0794 109.7121 120.6262 118.8429 120.5303 119.9415 119.5891 120.4531 120.8244 118.6975 120.4777 111.3071 109.8927 111.3373 108.0093 108.1535 108.0179 111.276 109.8298 111.3591 107.969 108.2586 108.0266 111.3553 111.3708 109.8339 108.1469 108.0015 108.0075 123.107 116.5913 120.2104 120.6078 119.7132 119.6781 119.8731 120.3055 119.8185 123.2585 119.781 116.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 13 5 -1 -1 -2 -2 178.1654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3984 180.1864 177.9059 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 -49.7439 -174.2436 71.4258 -174.8068 60.6935 -53.6371 69.499 -55.0007 -169.3313 80.8583 -159.8419 -44.3577 -154.8031 -35.5032 79.9809 -39.0285 80.2714 -164.2444 67.4073 -52.7601 -172.4867 -59.5422 -179.7096 60.5638 -175.7404 64.0922 -55.6344 -71.079 106.1471 49.5279 -133.246 170.3204 -12.4534 172.8813 -6.5047 -4.3122 176.3017 -174.7238 3.0483 2.5495 -179.6784 2.7839 -177.2763 -177.7986 2.1413 177.8413 -3.6958 -1.5473 176.9156 0.556 -179.727 -179.383 0.334 -1.0811 179.1548 178.8578 -0.9062 58.598 -61.0088 179.3545 179.5066 59.8998 -59.7369 -60.4357 179.9575 60.3208 -58.2783 61.2172 -179.1625 -179.2355 -59.7399 59.8804 61.0208 -179.4836 -59.8633 59.3069 -179.8888 -60.2823 -179.848 -59.0438 60.5628 -60.5602 60.2441 179.8506 15.1496 -169.2458 -103.7069 71.8977 136.4924 -47.903 -135.8595 47.6158 107.0552 -69.4694 -13.4143 170.061 0.8601 179.3982 -176.9175 1.6206 -0.1466 179.5023 -178.6422 1.0066 -2.4164 179.0582 177.8714 -0.654 -0.6372 179.9881 179.1227 -0.252 -178.6868 3.4692 -2.2831 179.8729 1.2687 -179.3535 -178.3802 0.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1789.4251392374 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= 1.48D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.98D-07 NBFU= 634 Berny optimization. local minimum Step number 30 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00324 0.00346 0.00350 0.00378 0.00554 0.00582 0.01113 0.01313 0.01484 0.01722 0.01815 0.01883 0.01963 0.02098 0.02144 0.02158 0.02196 0.02241 0.02256 0.02267 0.02295 0.02358 0.02372 0.02690 0.03006 0.03593 0.03680 0.04169 0.04518 0.04590 0.04676 0.04926 0.05193 0.05422 0.05470 0.05507 0.05521 0.05546 0.05643 0.05679 0.05688 0.05877 0.05981 0.06113 0.06220 0.07167 0.08502 0.09076 0.09342 0.09931 0.13204 0.14260 0.14740 0.14989 0.15290 0.15849 0.15904 0.15983 0.15991 0.15995 0.15996 0.15999 0.16000 0.16002 0.16005 0.16008 0.16018 0.16024 0.16031 0.16049 0.16116 0.16153 0.16276 0.16563 0.16669 0.17963 0.20005 0.21854 0.21972 0.22105 0.22690 0.22755 0.23493 0.24538 0.25000 0.27089 0.27837 0.29113 0.29354 0.29783 0.29936 0.32929 0.33520 0.34090 0.34642 0.34649 0.34664 0.34682 0.34729 0.34752 0.34757 0.34758 0.34805 0.34891 0.34940 0.34956 0.35093 0.35222 0.35281 0.35303 0.35360 0.35468 0.35578 0.35633 0.35654 0.35764 0.35793 0.35833 0.35903 0.36112 0.37017 0.39557 0.40816 0.42013 0.42814 0.43127 0.43609 0.43844 0.44582 0.49325 0.49539 0.50653 0.51298 0.54237 0.59138 1.01111 1.17003 -2.91992944e-09 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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3.12888 -1.06559 1.03634 -3.14003 -1.05160 3.14003 -1.03634 1.05210 -1.05720 1.04961 3.13804 -0.16217 2.84192 -2.21939 0.78471 1.96133 -1.31776 -2.29901 0.85438 1.94488 -1.18492 -0.18206 2.97134 0.01192 3.12685 -3.09228 0.02265 0.00152 3.14038 -3.12418 0.01468 -0.03318 3.13532 3.10384 -0.01085 -0.01210 3.13490 3.13442 -0.00176 3.10756 0.03061 -0.04626 -3.12321 0.01697 -3.13000 -3.12189 0.01432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000454 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.510627e-09 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 1.5293 1.5216 1.4986 1.0241 1.5028 1.0899 1.0885 1.4325 1.3787 1.434 1.4215 1.4195 1.4196 1.5445 1.5455 1.544 1.4693 1.4948 1.0919 1.0896 1.412 1.0844 1.377 1.0834 1.0888 1.0885 1.0882 1.3728 1.0846 1.0837 1.3744 1.0844 1.0928 1.0938 1.0931 1.0927 1.0939 1.093 1.0931 1.093 1.0939 1.3393 1.087 1.4135 1.0842 1.084 1.2099 1.4201 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 47 114.3796 109.4172 107.7097 111.2265 106.8691 106.8797 114.1579 105.304 105.2182 112.8383 110.2733 108.5939 121.8722 118.2753 119.8064 118.4413 123.4893 118.0576 119.575 119.4417 120.98 109.625 109.7705 109.1354 109.7255 108.8025 109.7629 111.7307 105.4371 107.4591 110.1571 112.9386 108.7901 121.4528 119.2886 119.2244 121.0381 120.4211 118.5344 108.3148 108.7101 108.5573 110.4153 110.4959 110.2842 120.66 118.6231 120.7163 119.9759 119.5463 120.4601 120.8887 118.5251 120.5856 110.8891 109.5562 110.8884 108.5284 108.4894 108.4198 110.8956 109.5238 110.9166 108.5224 108.4583 108.4547 110.9283 110.9648 109.5276 108.5203 108.4105 108.4148 123.7974 116.1695 120.0296 120.672 119.6936 119.6343 119.8786 120.3156 119.8051 123.423 119.5509 116.9287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 A86 A87 6 20 6 20 22 20 22 21 22 13 5 13 -1 -1 -2 177.3958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9848 179.5847 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 -47.6079 -171.9244 73.428 -173.1442 62.5393 -52.1083 71.0228 -53.2938 -167.9414 83.2835 -157.0531 -41.1312 -152.1351 -32.4717 83.4502 -35.8217 83.8416 -160.2364 68.3226 -51.6799 -171.666 -59.0098 -179.0123 61.0016 -175.3167 64.6808 -55.3053 -71.9765 105.5485 48.2077 -134.2674 169.8352 -12.6398 174.1234 -4.6003 -3.3645 177.9118 -175.5866 2.2709 1.9911 179.8486 2.1736 -177.1769 -179.0326 1.6169 177.3623 -3.5658 -1.3659 177.706 0.4394 -179.3023 179.7797 0.038 -0.613 179.1102 -179.9541 -0.231 59.4601 -60.3101 -179.945 -179.9465 60.2833 -59.3516 -59.6126 -179.3828 60.9823 -59.7535 59.9925 179.6676 179.6258 -60.6282 59.0468 59.5242 179.2701 -61.0548 59.3784 -179.91 -60.2517 179.9109 -59.3775 60.2808 -60.5739 60.1377 179.796 -9.2977 162.8295 -127.1685 44.9587 112.37 -75.5028 -131.7198 48.9563 111.4373 -67.8866 -10.4285 170.2476 0.6826 179.1562 -177.1762 1.2973 0.0862 179.9308 -179.0028 0.8418 -1.8991 179.6415 177.8372 -0.6222 -0.692 179.616 179.5906 -0.1014 178.0534 1.7559 -2.6475 -178.945 0.9712 -179.3352 -178.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0550657427 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:3.2586,-1.122,-.7313;3.4564,-.0678,.3286;2.1747,.4954,.8548;1.3575,1.3525,.0621;.0819,1.7293,.5619;-3.9793,-.8042,-.1629;2.2798,-2.1959,-.3558;1.7606,.1262,2.1078;1.7479,1.8398,-1.2088;4.5715,-1.7076,-1.0998;-.3185,1.2979,1.8475;.5133,.5335,2.6153;-.7683,2.5316,-.2335;-4.2092,-.4165,-1.627;-4.19,.4203,.7364;-4.9499,-1.9191,.2407;.8662,-1.7722,-.5605;.908,2.626,-1.9509;-.3692,2.9666,-1.4668;-2.6014,-1.2745,-.0011;-.1001,-2.0043,.3293;-1.4535,-1.6259,.1256;4.1015,.6882,-.118;4.0144,-.5517,1.1288;2.5039,-3.0409,-1.0093;2.4885,-2.4969,.6704;2.3889,-.5212,2.707;2.7307,1.6183,-1.6057;4.958,-2.2681,-.2529;5.2566,-.9062,-1.3605;4.4368,-2.3662,-1.9525;-1.2953,1.5881,2.2155;.2102,.2177,3.6044;-1.7436,2.7997,.1547;-3.5347,.383,-1.936;-5.2335,-.0646,-1.7616;-4.0548,-1.2672,-2.2917;-3.5187,1.2345,.4601;-5.2154,.7808,.6368;-4.0182,.177,1.7855;-4.8191,-2.8043,-.3826;-4.8077,-2.2123,1.2813;-5.9789,-1.5741,.125;.6319,-1.3043,-1.512;1.2307,2.9937,-2.916;-1.0266,3.5799,-2.0684;.1417,-2.4745,1.2778;2.8978,-.6663,-1.5737; 0.000000 1.507856 0.000000 2.511246 1.495586 0.000000 3.219765 2.548272 1.425040 0.000000 4.460307 3.830368 2.447109 1.420965 0.000000 7.267190 7.488211 6.371546 5.760548 4.841204 0.000000 1.500802 2.526138 2.952916 3.690072 4.591376 6.414875 0.000000 3.444169 2.465532 1.370366 2.418920 2.788880 6.242425 3.425047 0.000000 3.358985 2.986934 2.499598 1.416032 2.433845 6.394256 4.159076 3.733181 0.000000 1.484028 2.443903 3.797130 4.587377 5.893280 8.649284 2.458409 4.642483 4.535285 0.000000 5.030101 4.292096 2.801010 2.449439 1.413915 4.675690 4.879806 2.400672 3.728951 6.452271 0.000000 4.634328 3.775240 2.421027 2.811149 2.415092 5.448929 4.404247 1.406845 4.225530 5.940831 1.365929 0.000000 5.460133 4.992119 3.740558 2.448842 1.413897 4.630674 5.626325 4.202719 2.785936 6.872784 2.460663 3.708196 0.000000 7.554411 7.918818 6.909824 6.080420 5.273499 1.531976 6.847609 7.062725 6.383893 8.890764 5.490871 6.418876 4.740625 0.000000 7.746932 7.672793 6.366258 5.665579 4.471333 1.533774 7.063696 6.113643 6.407668 9.201265 4.122297 5.065952 4.135966 2.507294 0.000000 8.304215 8.608144 7.547637 7.107660 6.223560 1.532277 7.259534 7.259446 7.816120 9.617594 5.863508 6.442029 6.125291 2.508929 2.509164 0.000000 2.485089 3.225567 2.976103 3.223812 3.759766 4.957244 1.489851 3.394617 3.774229 3.744872 4.077695 3.940325 4.615362 5.360549 5.661650 5.872858 0.000000 4.589141 4.352820 3.743738 2.424035 2.793008 6.232924 5.260876 4.842396 1.368999 5.738063 4.206686 5.038348 2.401806 5.962223 6.170622 7.731497 4.612933 0.000000 5.515314 5.202525 4.238827 2.814997 2.418645 5.380699 5.907867 5.037978 2.412130 6.811258 3.711002 4.833459 1.367307 5.120259 5.092746 6.911444 4.980346 1.407737 0.000000 5.907314 6.185583 5.164926 4.751685 4.066959 1.464942 4.980037 5.043446 5.484043 7.269441 3.904687 4.451472 4.230958 2.442320 2.437233 2.447315 3.547510 5.597482 5.011787 0.000000 3.630988 4.049474 3.420455 3.669395 3.745340 4.090374 2.483892 3.341303 4.534158 4.894233 3.641111 3.470232 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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:3.3441,-.959,-.7824;3.4881,.111,.3007;2.185,.5562,.9025;1.2547,1.368,.1762;-.0204,1.6443,.7714;-3.8422,-.7779,-.276;2.4365,-2.1196,-.402;1.8691,.1204,2.1718;1.5169,1.895,-1.1176;4.703,-1.4434,-1.188;-.3086,1.1513,2.0709;.6239,.4214,2.7654;-.9812,2.3958,.0452;-3.8936,.1328,-1.5224;-4.2223,.0388,.9798;-4.8253,-1.9558,-.4489;.9966,-1.7978,-.6421;.5649,2.6255,-1.7931;-.7005,2.8715,-1.2133;-2.4755,-1.2916,-.111;.0262,-2.0081,.2567;-1.3333,-1.6626,.0354;4.0365,.9261,-.1714;4.1219,-.3378,1.0633;2.7471,-2.9518,-1.037;2.6475,-2.3729,.6366;2.5786,-.4958,2.713;2.4809,1.7412,-1.5877;5.1332,-1.9942,-.3531;5.3217,-.5822,-1.4337;4.5952,-2.0904,-2.0562;-1.282,1.3596,2.5016;.4026,.0514,3.7597;-1.9459,2.5836,.5036;-3.2028,.9734,-1.4196;-4.9061,.5281,-1.6455;-3.6287,-.4253,-2.4242;-3.5337,.8748,1.1242;-5.2341,.4382,.8637;-4.1983,-.5879,1.8749;-4.575,-2.5467,-1.3338;-4.8057,-2.6129,.4243;-5.8417,-1.5693,-.5678;.7546,-1.3804,-1.6162;.7885,3.0182,-2.7785;-1.4433,3.4391,-1.762;.2793,-2.4099,1.2349;2.9287,-.5146,-1.6061; 0.4278949 0.1979882 0.1772723 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= 660 660 660 660 660 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= 1.59D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 9.89D-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= 661 660 660 661 661 MxSgAt= 48 MxSgA2= 48. 1 5.61351541e+00 -1.80618545e+00 -1.22216547e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.000471783 0.000613290 -0.005210313 0.004393484 0.004704925 0.005265242 0.002746601 0.001339196 -0.000805226 0.004244771 -0.000647459 -0.001973569 -0.004580721 0.001073871 0.002271736 0.003034542 -0.000819852 0.000631666 -0.003163345 -0.006663800 0.000767232 0.001418962 -0.002200904 0.005300559 0.005143987 -0.001790327 -0.001189070 0.007713295 -0.002889210 -0.002906616 -0.004638378 0.001879513 0.001214047 0.000581458 -0.001928798 0.004404604 -0.004620200 0.001023772 0.002479921 -0.001394614 0.001732511 -0.005560587 -0.001088562 0.005107643 0.003083502 -0.004017260 -0.003814577 0.001363081 0.000810540 -0.001070123 -0.002986215 0.000040307 0.002351761 -0.004734024 -0.002306082 0.002812999 -0.003711545 -0.000730631 0.000070269 -0.000700149 -0.005159786 0.000008966 0.001331389 0.003355610 -0.002149370 0.001534985 -0.000264824 0.000371183 -0.000570899 -0.000278376 -0.000712455 0.000034203 0.000185539 -0.000483290 -0.000559174 0.000212731 0.000927742 0.000641509 0.000500727 -0.000770688 0.000338590 0.000595905 -0.000638009 -0.000222170 -0.000072732 -0.000587009 0.001636653 0.000898482 0.001589885 -0.000106353 -0.000577601 -0.001079380 -0.001404118 -0.001018025 0.000182668 -0.000130996 -0.000460482 -0.000642602 0.001340239 -0.000690746 0.000065118 0.000605975 0.001441209 0.001213886 0.000121959 -0.001841751 0.000561039 0.000222417 0.000353935 -0.001793745 -0.000658311 0.001312278 0.000551536 -0.000561622 -0.001956064 0.000211025 -0.000520871 0.000545969 -0.000834664 0.001521011 0.000706693 -0.001225665 -0.001354473 0.000757533 -0.000090457 0.001824021 -0.001619149 0.000982422 -0.000323440 0.000201565 0.000773058 -0.000284620 0.000342854 0.000518506 -0.001473776 -0.000919473 0.000928467 -0.000951991 0.000378888 0.000086720 0.000994368 -0.000990847 0.001150412 -0.000028784 0.007713295 0.002238912 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.720721822750 -870.720725897642 -0.000004074891 -870.720725907368 -0.000000009726 -870.720725959212 -0.000000051844 -870.720725961236 -0.000000002024 -870.720725961665 -0.000000000429 -870.720725961677 -0.000000000012 -870.720725961628 0.000000000049 -870.720725962 8 8.665022607024e+02 -5.582007749324e+03 2.052882146349e+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) PT255304.500S 2024-12-24T04:02:44.000 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 0.086060 -0.763844 0.718376 0.463174 0.480853 0.729046 -0.770763 -0.359325 -0.439185 -0.310354 -0.020437 -0.601425 -0.191755 -0.685787 -0.595814 -0.580655 -0.013281 -0.353118 -0.454382 0.007552 -0.217373 0.047846 0.242599 0.234775 0.230820 0.238195 0.157394 0.173232 0.213047 0.192099 0.196522 0.156295 0.165767 0.164318 0.153491 0.158118 0.158504 0.145291 0.156912 0.155925 0.159098 0.157669 0.159193 0.185839 0.164172 0.164380 0.183183 0.357755 1.00000 -14.43346 -10.22971 -10.22911 -10.21461 -10.20498 -10.19756 -10.19586 -10.19522 -10.19143 -10.19061 -10.18154 -10.18128 -10.18101 -10.17982 -10.17909 -10.17868 -10.17777 -10.17237 -10.16912 -10.15663 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1.63014 1.63875 1.64179 1.64805 1.66004 1.66355 1.66685 1.67269 1.67917 1.68810 1.69388 1.70530 1.70683 1.71974 1.72462 1.73912 1.74631 1.75091 1.75805 1.76134 1.76715 1.77019 1.78072 1.78660 1.79271 1.80027 1.80967 1.81286 1.82131 1.83138 1.83778 1.85049 1.85853 1.86308 1.86926 1.88793 1.89466 1.90896 1.91472 1.91924 1.93081 1.93522 1.94143 1.94737 1.95390 1.95722 1.96811 1.97093 1.97488 1.97759 1.99544 1.99847 2.00546 2.01329 2.01643 2.02268 2.02894 2.04618 2.06295 2.08388 2.09543 2.10370 2.11922 2.12201 2.12692 2.13165 2.15067 2.16159 2.17312 2.18161 2.19438 2.20359 2.20618 2.21344 2.21504 2.21685 2.22595 2.25078 2.25751 2.27327 2.29217 2.30891 2.32117 2.34196 2.35742 2.38215 2.39566 2.40379 2.41942 2.43209 2.43716 2.44014 2.44585 2.44820 2.46647 2.48074 2.49068 2.49323 2.50441 2.51215 2.52121 2.52765 2.53549 2.54472 2.54677 2.55669 2.56181 2.56441 2.56834 2.57607 2.58480 2.59410 2.60005 2.61756 2.62040 2.62596 2.63372 2.64087 2.65784 2.66555 2.68271 2.69978 2.70366 2.71480 2.72246 2.72885 2.74274 2.74926 2.75300 2.75603 2.76145 2.77193 2.77585 2.78297 2.78823 2.79281 2.79789 2.80825 2.81385 2.83048 2.83465 2.85009 2.85164 2.86307 2.86925 2.88415 2.88891 2.90074 2.90789 2.92096 2.92266 2.93018 2.94166 2.94902 2.95866 2.96659 2.97142 2.99554 3.00476 3.02070 3.02599 3.03564 3.04930 3.06129 3.09747 3.10133 3.10180 3.11254 3.12707 3.14055 3.15340 3.18772 3.20581 3.20997 3.22078 3.22606 3.25010 3.26920 3.28569 3.31766 3.37326 3.40074 3.41231 3.42882 3.47869 3.48636 3.50869 3.54041 3.54830 3.57034 3.60841 3.62545 3.63371 3.64733 3.66724 3.72356 3.77711 3.78058 3.79474 3.80107 3.80697 3.81272 3.83221 3.83726 3.84069 3.84813 3.87269 3.89008 3.99794 4.04032 4.04876 4.06759 4.13572 4.22085 4.25321 4.29745 4.29778 4.31236 4.39766 4.41809 4.66977 4.71699 4.73620 4.82729 4.84040 23.53742 23.59741 23.79651 23.83423 23.86319 23.88338 23.90482 23.92292 23.95414 23.97433 23.97685 23.98167 23.99419 24.01369 24.02685 24.11671 24.13095 24.18914 24.19586 24.23389 25.13199 35.47239 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 0.094948 -0.769571 0.689036 0.494345 0.458171 0.632157 -0.771365 -0.350087 -0.416960 -0.301524 -0.126652 -0.522840 -0.186692 -0.686080 -0.611061 -0.570143 0.014242 -0.392333 -0.420279 0.129263 -0.243389 0.007245 0.241335 0.232432 0.232139 0.235979 0.160010 0.172502 0.212755 0.192020 0.197651 0.161486 0.167060 0.168707 0.162518 0.159362 0.158026 0.143096 0.158971 0.158161 0.160556 0.161084 0.161337 0.183508 0.165963 0.165742 0.185703 0.351466 1.00000 5.69934816e+00 -1.53218001e+00 -1.24368919e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.4863 -3.8944 -3.1611 15.3301 -54.7390 -125.0837 -115.5723 -23.9781 -13.7845 -3.2283 43.7260 -26.6187 -17.1073 -23.9781 -13.7845 -3.2283 226.4182 -29.8642 -6.8000 37.9564 -61.4104 -54.6507 39.9910 -10.2396 -22.0640 4.6054 -4658.3877 -2240.6879 -1292.8443 -305.8663 -204.9359 -176.7099 -43.3983 -66.9450 -40.3496 -1241.5456 -1121.4992 -553.4324 37.0259 -42.5319 -57.9974 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -870.720726 5.492E-9 4.615E-6 31.0308544,-18.8501836,-12.1806708,-20.5305325,-8.8020945,-1.2042321 C01 [X(C21H26N1)] 5.6310767 -1.8428468 -1.1277408 0.000003258 -0.000007306 -0.000009234 0.000003744 0.000007822 -0.000000483 0.000000920 0.000001775 -0.000004717 -0.000001716 0.000001670 -0.000000291 0.000000044 0.000000654 0.000000727 -0.000004216 -0.000001495 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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:3.2678,-1.1802,-.7246;3.4593,-.0131,.2449;2.1786,.5342,.8091;1.2678,1.301,.0124;.0093,1.6787,.5867;-3.9024,-.7035,-.184;2.3263,-2.2653,-.2231;1.8623,.2382,2.118;1.5332,1.6871,-1.3296;4.6053,-1.7489,-1.0901;-.2808,1.3279,1.9312;.6344,.6393,2.6881;-.9339,2.3866,-.2036;-3.9372,.0797,-1.5148;-4.2412,.2469,.9867;-4.9261,-1.8584,-.2307;.8953,-1.92,-.4832;.5986,2.3787,-2.0674;-.6514,2.7246,-1.5055;-2.5518,-1.2447,.0212;-.0715,-2.0062,.4396;-1.4211,-1.6382,.1952;4.0293,.7316,-.3105;4.0862,-.4051,1.0438;2.602,-3.1668,-.7741;2.5402,-2.4209,.834;2.5568,-.3449,2.7127;2.4862,1.4543,-1.7892;5.0261,-2.2281,-.2076;5.2496,-.9381,-1.4254;4.4664,-2.4752,-1.8884;-1.2419,1.6113,2.3463;.4119,.3782,3.7161;-1.8867,2.652,.2411;-3.2177,.9021,-1.5018;-4.9372,.4951,-1.669;-3.701,-.5743,-2.3582;-3.5236,1.069,1.0415;-5.2403,.6671,.839;-4.2283,-.2879,1.9398;-4.7053,-2.5427,-1.0539;-4.9188,-2.4255,.7037;-5.9302,-1.451,-.3798;.6567,-1.5937,-1.4922;.8244,2.6634,-3.0889;-1.3809,3.2597,-2.1025;.1788,-2.3169,1.451;2.8585,-.8061,-1.5855; Gaussian 16 GINC-HAMILTON08 APULGAR Optimization terbinafine CONF2 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 CONF2 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 1.5293 1.5216 1.4986 1.0241 1.5028 1.0899 1.0885 1.4325 1.3787 1.434 1.4215 1.4195 1.4196 1.5445 1.5455 1.544 1.4693 1.4948 1.0919 1.0896 1.412 1.0844 1.377 1.0834 1.0888 1.0885 1.0882 1.3728 1.0846 1.0837 1.3744 1.0844 1.0928 1.0938 1.0931 1.0927 1.0939 1.093 1.0931 1.093 1.0939 1.3393 1.087 1.4135 1.0842 1.084 1.2099 1.4201 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 114.3796 109.4172 107.7097 111.2265 106.8691 106.8797 114.1579 105.304 105.2182 112.8383 110.2733 108.5939 121.8722 118.2753 119.8064 118.4413 123.4893 118.0576 119.575 119.4417 120.98 109.625 109.7705 109.1354 109.7255 108.8025 109.7629 111.7307 105.4371 107.4591 110.1571 112.9386 108.7901 121.4528 119.2886 119.2244 121.0381 120.4211 118.5344 108.3148 108.7101 108.5573 110.4153 110.4959 110.2842 120.66 118.6231 120.7163 119.9759 119.5463 120.4601 120.8887 118.5251 120.5856 110.8891 109.5562 110.8884 108.5284 108.4894 108.4198 110.8956 109.5238 110.9166 108.5224 108.4583 108.4547 110.9283 110.9648 109.5276 108.5203 108.4105 108.4148 123.7974 116.1695 120.0296 120.672 119.6936 119.6343 119.8786 120.3156 119.8051 123.423 119.5509 116.9287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 5 13 5 -1 -1 -2 -2 177.3958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9848 179.5847 178.7094 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 -47.6079 -171.9244 73.428 -173.1442 62.5393 -52.1083 71.0228 -53.2938 -167.9414 83.2835 -157.0531 -41.1312 -152.1351 -32.4717 83.4502 -35.8217 83.8416 -160.2364 68.3226 -51.6799 -171.666 -59.0098 -179.0123 61.0016 -175.3167 64.6808 -55.3053 -71.9765 105.5485 48.2077 -134.2674 169.8352 -12.6398 174.1234 -4.6003 -3.3645 177.9118 -175.5866 2.2709 1.9911 179.8486 2.1736 -177.1769 -179.0326 1.6169 177.3623 -3.5658 -1.3659 177.706 0.4394 -179.3023 179.7797 0.038 -0.613 179.1102 -179.9541 -0.231 59.4601 -60.3101 -179.945 -179.9465 60.2833 -59.3516 -59.6126 -179.3828 60.9823 -59.7535 59.9925 179.6676 179.6258 -60.6282 59.0468 59.5242 179.2701 -61.0548 59.3784 -179.91 -60.2517 179.9109 -59.3775 60.2808 -60.5739 60.1377 179.796 -9.2977 162.8295 -127.1685 44.9587 112.37 -75.5028 -131.7198 48.9563 111.4373 -67.8866 -10.4285 170.2476 0.6826 179.1562 -177.1762 1.2973 0.0862 179.9308 -179.0028 0.8418 -1.8991 179.6415 177.8372 -0.6222 -0.692 179.616 179.5906 -0.1014 178.0534 1.7559 -2.6475 -178.945 0.9712 -179.3352 -178.8735 0.8201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00272 0.00302 0.00397 0.00405 0.00411 0.00589 0.00964 0.01359 0.01438 0.01607 0.01659 0.01674 0.01742 0.01879 0.02013 0.02215 0.02278 0.02373 0.02431 0.02465 0.02602 0.02721 0.02750 0.02857 0.02890 0.03836 0.04000 0.04124 0.04242 0.04404 0.04432 0.04504 0.04518 0.04521 0.04538 0.04635 0.04648 0.04660 0.04702 0.04746 0.04900 0.05094 0.05538 0.05674 0.05773 0.07017 0.07865 0.08324 0.09467 0.10521 0.10884 0.11128 0.11644 0.11854 0.11941 0.11960 0.12122 0.12169 0.12250 0.12447 0.12516 0.12529 0.12686 0.12835 0.13250 0.13814 0.14305 0.14763 0.14800 0.14922 0.15438 0.16172 0.16789 0.17303 0.17331 0.17504 0.18097 0.18253 0.18815 0.18988 0.19563 0.19803 0.19888 0.20321 0.20784 0.23959 0.25211 0.26584 0.27126 0.27193 0.27276 0.27654 0.27851 0.30989 0.31938 0.32403 0.33148 0.33175 0.33220 0.33244 0.33316 0.33425 0.33612 0.33851 0.34038 0.34094 0.34296 0.34441 0.34603 0.34719 0.34768 0.34862 0.34937 0.34991 0.35117 0.35343 0.35419 0.35610 0.35646 0.35792 0.35834 0.35850 0.36080 0.36555 0.39049 0.39505 0.40115 0.42126 0.42797 0.47894 0.48629 0.49615 0.50539 0.52037 0.60271 1.03595 1.12400 Angle between quadratic step and forces= 68.14 degrees. 1 2 0.00010456 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.88991 2.87548 2.83192 1.93520 2.83979 2.05965 2.05699 2.70703 2.60536 2.70983 2.68616 2.68243 2.68268 2.91876 2.92059 2.91769 2.77661 2.82483 2.06347 2.05912 2.66821 2.04917 2.60210 2.04738 2.05745 2.05691 2.05633 2.59424 2.04969 2.04799 2.59724 2.04923 2.06513 2.06701 2.06567 2.06483 2.06708 2.06551 2.06559 2.06553 2.06711 2.53086 2.05414 2.67105 2.04877 2.04837 2.28629 2.68356 2.05467 1.99630 1.90969 1.87989 1.94127 1.86522 1.86540 1.99243 1.83790 1.83640 1.96940 1.92463 1.89532 2.12707 2.06429 2.09102 2.06719 2.15530 2.06049 2.08698 2.08465 2.11150 1.91332 1.91586 1.90477 1.91507 1.89896 1.91572 1.95007 1.84022 1.87552 1.92260 1.97115 1.89875 2.11975 2.08198 2.08086 2.11251 2.10175 2.06882 1.89045 1.89735 1.89468 1.92711 1.92852 1.92482 2.10591 2.07036 2.10690 2.09397 2.08648 2.10243 2.10991 2.06865 2.10462 1.93538 1.91212 1.93537 1.89418 1.89350 1.89228 1.93549 1.91155 1.93586 1.89407 1.89295 1.89289 1.93606 1.93670 1.91162 1.89404 1.89212 1.89220 2.16067 2.02754 2.09491 2.10612 2.08905 2.08801 2.09228 2.09990 2.09099 2.15414 2.08656 2.04079 3.09614 3.07151 3.13435 3.11907 -0.83091 -3.00065 1.28156 -3.02194 1.09152 -0.90946 1.23958 -0.93015 -2.93113 1.45357 -2.74109 -0.71787 -2.65526 -0.56674 1.45648 -0.62521 1.46331 -2.79665 1.19245 -0.90198 -2.99614 -1.02992 -3.12435 1.06468 -3.05985 1.12889 -0.96526 -1.25623 1.84217 0.84138 -2.34341 2.96418 -0.22061 3.03903 -0.08029 -0.05872 3.10515 -3.06456 0.03964 0.03475 3.13895 0.03794 -3.09232 -3.12471 0.02822 3.09556 -0.06223 -0.02384 3.10155 0.00767 -3.12942 3.13775 0.00066 -0.01070 3.12606 -3.14079 -0.00403 1.03777 -1.05261 -3.14063 -3.14066 1.05214 -1.03588 -1.04044 -3.13082 1.06434 -1.04289 1.04707 3.13579 3.13506 -1.05816 1.03056 1.03889 3.12885 -1.06561 1.03635 -3.14002 -1.05159 3.14004 -1.03633 1.05210 -1.05721 1.04960 3.13803 -0.16228 2.84191 -2.21951 0.78468 1.96123 -1.31777 -2.29894 0.85445 1.94495 -1.18484 -0.18201 2.97138 0.01191 3.12687 -3.09231 0.02264 0.00150 3.14038 -3.12419 0.01469 -0.03314 3.13534 3.10384 -0.01086 -0.01208 3.13489 3.13445 -0.00177 3.10762 0.03065 -0.04621 -3.12318 0.01695 -3.12999 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0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00001 0.00001 0.00001 0.00007 0.00006 0.00006 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00016 0.00008 0.00017 0.00009 0.00015 0.00007 -0.00011 -0.00010 -0.00011 -0.00010 -0.00008 -0.00007 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00003 -0.00005 -0.00003 0.00002 -0.00001 0.00004 0.00001 2.88995 2.87547 2.83191 1.93520 2.83979 2.05966 2.05699 2.70703 2.60537 2.70983 2.68616 2.68244 2.68269 2.91877 2.92058 2.91769 2.77663 2.82484 2.06347 2.05912 2.66822 2.04917 2.60210 2.04738 2.05745 2.05692 2.05634 2.59425 2.04969 2.04799 2.59724 2.04923 2.06514 2.06702 2.06567 2.06482 2.06709 2.06551 2.06559 2.06554 2.06711 2.53086 2.05414 2.67106 2.04877 2.04837 2.28629 2.68356 2.05468 1.99630 1.90968 1.87988 1.94130 1.86521 1.86540 1.99242 1.83789 1.83640 1.96941 1.92464 1.89533 2.12707 2.06430 2.09101 2.06719 2.15529 2.06049 2.08698 2.08465 2.11150 1.91332 1.91587 1.90475 1.91507 1.89899 1.91571 1.95009 1.84022 1.87553 1.92259 1.97115 1.89873 2.11975 2.08197 2.08087 2.11251 2.10174 2.06882 1.89046 1.89738 1.89467 1.92710 1.92852 1.92480 2.10591 2.07036 2.10690 2.09397 2.08648 2.10242 2.10991 2.06864 2.10462 1.93538 1.91213 1.93537 1.89417 1.89349 1.89228 1.93549 1.91155 1.93586 1.89407 1.89296 1.89289 1.93606 1.93671 1.91162 1.89404 1.89212 1.89219 2.16070 2.02751 2.09491 2.10613 2.08905 2.08801 2.09227 2.09991 2.09099 2.15413 2.08656 2.04079 3.09615 3.07142 3.13437 3.11907 -0.83093 -3.00066 1.28155 -3.02199 1.09147 -0.90951 1.23954 -0.93018 -2.93117 1.45359 -2.74109 -0.71787 -2.65523 -0.56672 1.45649 -0.62517 1.46334 -2.79663 1.19247 -0.90198 -2.99612 -1.02991 -3.12437 1.06468 -3.05985 1.12888 -0.96526 -1.25629 1.84211 0.84130 -2.34349 2.96413 -0.22066 3.03899 -0.08035 -0.05876 3.10509 -3.06454 0.03964 0.03478 3.13896 0.03795 -3.09231 -3.12467 0.02825 3.09555 -0.06223 -0.02387 3.10153 0.00769 -3.12941 3.13777 0.00067 -0.01071 3.12606 -3.14081 -0.00404 1.03780 -1.05258 -3.14061 -3.14062 1.05218 -1.03585 -1.04042 -3.13081 1.06435 -1.04283 1.04712 3.13585 3.13511 -1.05812 1.03060 1.03895 3.12890 -1.06557 1.03634 -3.14004 -1.05160 3.14003 -1.03634 1.05210 -1.05720 1.04962 3.13805 -0.16212 2.84199 -2.21934 0.78477 1.96137 -1.31770 -2.29905 0.85435 1.94484 -1.18495 -0.18209 2.97131 0.01192 3.12686 -3.09228 0.02265 0.00151 3.14037 -3.12420 0.01467 -0.03318 3.13532 3.10383 -0.01086 -0.01209 3.13490 3.13442 -0.00176 3.10757 0.03062 -0.04626 -3.12321 0.01697 -3.13000 -3.12189 0.01432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000526 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.742516e-09 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 1.5293 1.5216 1.4986 1.0241 1.5028 1.0899 1.0885 1.4325 1.3787 1.434 1.4215 1.4195 1.4196 1.5445 1.5455 1.544 1.4693 1.4948 1.0919 1.0896 1.412 1.0844 1.377 1.0834 1.0888 1.0885 1.0882 1.3728 1.0846 1.0837 1.3744 1.0844 1.0928 1.0938 1.0931 1.0927 1.0939 1.093 1.0931 1.093 1.0939 1.3393 1.087 1.4135 1.0842 1.084 1.2099 1.4201 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 47 114.3796 109.4172 107.7097 111.2265 106.8691 106.8797 114.1579 105.304 105.2182 112.8383 110.2733 108.5939 121.8722 118.2753 119.8064 118.4413 123.4893 118.0576 119.575 119.4417 120.98 109.625 109.7705 109.1354 109.7255 108.8025 109.7629 111.7307 105.4371 107.4591 110.1571 112.9386 108.7901 121.4528 119.2886 119.2244 121.0381 120.4211 118.5344 108.3148 108.7101 108.5573 110.4153 110.4959 110.2842 120.66 118.6231 120.7163 119.9759 119.5463 120.4601 120.8887 118.5251 120.5856 110.8891 109.5562 110.8884 108.5284 108.4894 108.4198 110.8956 109.5238 110.9166 108.5224 108.4583 108.4547 110.9283 110.9648 109.5276 108.5203 108.4105 108.4148 123.7974 116.1695 120.0296 120.672 119.6936 119.6343 119.8786 120.3156 119.8051 123.423 119.5509 116.9287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 A86 A87 6 20 6 20 22 20 22 21 22 13 5 13 -1 -1 -2 177.3958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9848 179.5847 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 -47.6079 -171.9244 73.428 -173.1442 62.5393 -52.1083 71.0228 -53.2938 -167.9414 83.2835 -157.0531 -41.1312 -152.1351 -32.4717 83.4502 -35.8217 83.8416 -160.2364 68.3226 -51.6799 -171.666 -59.0098 -179.0123 61.0016 -175.3167 64.6808 -55.3053 -71.9765 105.5485 48.2077 -134.2674 169.8352 -12.6398 174.1234 -4.6003 -3.3645 177.9118 -175.5866 2.2709 1.9911 179.8486 2.1736 -177.1769 -179.0326 1.6169 177.3623 -3.5658 -1.3659 177.706 0.4394 -179.3023 179.7797 0.038 -0.613 179.1102 -179.9541 -0.231 59.4601 -60.3101 -179.945 -179.9465 60.2833 -59.3516 -59.6126 -179.3828 60.9823 -59.7535 59.9925 179.6676 179.6258 -60.6282 59.0468 59.5242 179.2701 -61.0548 59.3784 -179.91 -60.2517 179.9109 -59.3775 60.2808 -60.5739 60.1377 179.796 -9.2977 162.8295 -127.1685 44.9587 112.37 -75.5028 -131.7198 48.9563 111.4373 -67.8866 -10.4285 170.2476 0.6826 179.1562 -177.1762 1.2973 0.0862 179.9308 -179.0028 0.8418 -1.8991 179.6415 177.8372 -0.6222 -0.692 179.616 179.5906 -0.1014 178.0534 1.7559 -2.6475 -178.945 0.9712 -179.3352 -178.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 79 79 1791.9452433641 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 -0.0560861331 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.529276 0.000000 2.545185 1.502751 0.000000 3.271048 2.565865 1.432498 0.000000 4.528910 3.857691 2.462718 1.433979 0.000000 7.206346 7.406431 6.284573 5.548656 4.644381 0.000000 1.521640 2.564206 2.987404 3.727518 4.645377 6.421597 0.000000 3.473824 2.474261 1.378699 2.432341 2.802427 6.278343 3.458822 0.000000 3.405413 3.013307 2.513900 1.421454 2.448330 6.047511 4.180311 3.754125 0.000000 1.498588 2.471479 3.835150 4.653599 5.973530 8.619423 2.492458 4.665185 4.615342 0.000000 5.092762 4.316277 2.817331 2.465873 1.419483 4.660052 4.934420 2.411470 3.748621 6.516755 0.000000 4.678847 3.791409 2.434331 2.828090 2.426312 5.534825 4.446793 1.411958 4.248213 5.978759 1.372814 0.000000 5.536105 5.025972 3.760891 2.464311 1.419612 4.284973 5.680632 4.221873 2.800643 6.969282 2.470779 3.724842 0.000000 7.356940 7.603542 6.558163 5.560244 4.748481 1.544541 6.811668 6.845185 5.704639 8.746352 5.177040 6.235126 4.007602 0.000000 7.832729 7.740601 6.428696 5.693004 4.503053 1.545510 7.134943 6.207547 6.386172 9.303646 4.212568 5.178892 4.115053 2.525408 0.000000 8.236744 8.599193 7.568452 6.957382 6.126769 1.543978 7.263768 7.482937 7.449803 9.570674 6.033600 6.758455 5.827351 2.526414 2.526509 0.000000 2.496846 3.277242 3.056107 3.280111 3.857513 4.958562 1.494835 3.515541 3.759549 3.763175 4.214371 4.083502 4.687324 5.330692 5.765467 5.827208 0.000000 4.646967 4.387644 3.764646 2.436182 2.807373 5.771165 5.287111 4.867860 1.376971 5.834890 4.226838 5.063718 2.412959 5.115145 6.107078 7.200605 4.590934 0.000000 5.587303 5.239953 4.261887 2.830924 2.430549 4.905804 5.950649 5.062651 2.424792 6.915012 3.728121 4.856720 1.374400 4.218053 5.023626 6.395410 5.000939 1.413461 0.000000 5.867627 6.140131 5.114907 4.590289 3.927595 1.469321 4.989734 5.106930 5.206480 7.260439 3.927340 4.562271 3.981816 2.456086 2.451801 2.465142 3.548725 5.236121 4.658080 0.000000 3.631582 4.059170 3.413653 3.593590 3.688774 4.094106 2.501086 3.405015 4.398340 4.927298 3.658520 3.543001 4.522657 4.807744 4.771071 4.902888 1.339273 5.095264 5.147820 2.628164 0.000000 4.800175 5.144100 4.248962 3.987796 3.633358 2.678469 3.822435 4.242496 4.702140 6.162923 3.620950 3.953036 4.073747 3.493707 3.483310 3.537628 2.430112 5.033313 4.745368 1.209851 1.420080 0.000000 2.099161 1.089921 2.172007 2.838005 4.226378 8.061462 3.448110 3.291886 2.860501 2.663137 4.894632 4.530442 5.232972 8.083369 8.385693 9.322730 4.108840 4.191608 5.225825 6.879505 4.987447 5.964769 0.000000 2.097014 1.088513 2.139322 3.452247 4.601380 8.087894 2.857003 2.552170 4.065540 2.574532 4.781390 3.963529 5.878059 8.435440 8.353168 9.217245 3.848130 5.439925 6.224080 6.768652 4.496095 5.707092 1.769003 0.000000 2.095772 3.423325 4.047641 4.728623 5.661522 6.980157 1.091940 4.528293 5.001126 2.474617 5.985891 5.508579 6.608199 7.338199 7.847529 7.660207 2.133497 6.036475 6.769618 5.557766 3.157098 4.411489 4.177303 3.624140 0.000000 2.120755 2.643682 2.977262 4.018255 4.824262 6.744822 1.089638 3.029697 4.750869 2.901390 4.818202 4.053955 6.021471 7.329839 7.288962 7.562771 2.165986 5.934989 6.491177 5.288972 2.673654 4.088103 3.669506 2.548980 1.773734 0.000000 3.608035 2.648493 2.130594 3.414892 3.886409 7.087967 3.515640 1.084372 4.638600 4.541858 3.385321 2.159755 5.305677 7.760334 7.038608 8.182087 3.931254 5.839623 6.124269 5.843939 3.851558 4.881943 3.530789 2.264541 4.485857 2.799924 0.000000 2.947034 2.690325 2.773511 2.180355 3.439537 6.931590 4.039007 4.139353 1.083426 3.903760 4.638293 4.913197 3.883402 6.574593 7.377156 8.267084 3.952478 2.120172 3.396906 5.995350 4.846052 5.363606 2.256132 3.747436 4.732651 4.679825 4.848593 0.000000 2.111060 2.750559 4.095414 5.160169 6.407964 9.057691 2.700072 4.636847 5.365450 1.088757 6.736616 5.991121 7.537690 9.347441 9.666189 9.959020 4.151353 6.654625 7.645075 7.644871 5.143230 6.486592 3.124738 2.402586 2.660493 2.702114 4.262876 4.744683 0.000000 2.115898 2.617353 4.073313 4.789090 6.193281 9.238730 3.428193 5.041102 4.551133 1.088471 6.854650 6.380321 7.126158 9.243420 9.863988 10.286774 4.561911 5.748502 6.945753 7.940316 5.738663 6.900288 2.349512 2.781045 3.521474 3.826714 4.972601 3.673148 1.787995 0.000000 2.113722 3.409791 4.644012 5.301253 6.576188 8.722383 2.719797 5.494940 5.122550 1.088165 7.182453 6.732582 7.459123 8.791326 9.565503 9.557548 3.877521 6.209040 7.305873 7.376723 5.121657 6.301126 3.600587 3.609274 2.279467 3.335289 5.417961 4.401274 1.788616 1.786086 0.000000 6.128707 5.399678 3.901656 3.441255 2.160212 4.340386 5.861929 3.402040 4.606446 7.568998 1.084649 2.140615 2.682931 4.951628 3.564591 5.679166 5.004421 4.843286 4.052739 3.908886 4.253508 3.901131 5.968104 5.843966 6.880637 5.731538 4.288439 5.570154 7.781477 7.928751 8.198588 0.000000 5.504923 4.635629 3.405303 3.911683 3.412712 5.915464 5.115622 2.162710 5.331930 6.723685 2.137186 1.083750 4.605297 6.809177 5.396118 7.005159 4.811324 6.122542 5.822457 5.006940 4.080943 4.452147 5.424364 4.610387 6.125750 4.546525 2.475904 5.980740 6.593830 7.181266 7.482654 2.476255 0.000000 6.495209 5.973509 4.618860 3.439247 2.159059 3.937440 6.491899 4.837798 3.885014 7.955231 2.681181 4.049049 1.084408 3.728897 3.447417 5.459342 5.400694 3.402980 2.140474 3.959246 5.003377 4.315667 6.244284 6.757679 7.418722 6.758956 5.902050 4.967797 8.473662 8.160417 8.437069 2.435357 4.746516 0.000000 6.855849 6.962151 5.881779 4.751006 3.921561 2.187129 6.511808 6.272994 4.818350 8.270242 4.537854 5.697644 3.017421 1.092818 2.769414 3.486348 5.091066 4.130926 3.147572 2.715106 4.703858 3.544142 7.346273 7.844514 7.138232 7.046420 7.256799 5.737794 8.912513 8.665283 8.402433 4.383498 6.377658 2.805629 0.000000 8.427460 8.626921 7.535059 6.479160 5.563950 2.170958 7.903762 7.787264 6.588012 9.819922 5.944521 7.074496 4.663889 1.093815 2.756606 2.758241 6.423221 5.861082 4.833783 3.402041 5.863327 4.515497 9.071969 9.465336 8.429128 8.407168 8.721498 7.486127 10.431626 10.290019 9.864021 5.569965 7.591155 4.196040 1.774932 0.000000 7.183351 7.639455 6.769757 5.815994 5.245460 2.187335 6.614094 7.186569 5.793809 8.484248 5.806425 6.762646 4.589780 1.093103 3.486329 2.770531 5.143211 5.224146 4.572710 2.726036 4.801172 3.584637 8.102857 8.499569 6.996976 7.249307 8.057629 6.536090 9.139001 9.006386 8.398822 5.740784 7.397234 4.522971 1.773918 1.773952 0.000000 7.368957 7.111023 5.731878 4.906163 3.613863 2.187951 6.851119 5.554908 5.619149 8.863575 3.372557 4.492748 3.161139 2.772077 1.092661 3.486416 5.548483 5.326645 4.180616 2.709015 4.662241 3.530678 7.680357 7.751279 7.665577 6.999442 6.462365 6.654270 9.248116 9.331798 9.218736 2.683779 4.808132 2.413750 2.567096 3.110442 3.780206 0.000000 8.845687 8.746410 7.420140 6.590989 5.352184 2.171423 8.184165 7.229629 7.184933 10.319626 5.121181 6.158950 4.752790 2.753767 1.093852 2.760598 6.788774 6.743140 5.548694 3.398788 5.832945 4.507259 9.340859 9.390223 8.877077 8.370939 8.082644 8.199192 10.718031 10.850902 10.560900 4.376194 6.348881 3.942664 3.102511 2.532103 3.759314 1.774766 0.000000 8.005445 7.877044 6.557612 6.037128 4.863754 2.188486 7.179880 6.115901 6.912614 9.452362 4.265392 5.006560 4.753991 3.486270 1.093022 2.768461 5.897987 6.816738 5.808577 2.721617 4.741573 3.570343 8.619239 8.363485 7.893413 7.182288 6.829146 7.875648 9.696330 10.078558 9.748675 3.562424 5.012941 4.124612 3.779215 3.760275 4.339698 1.773379 1.774305 0.000000 8.095456 8.645674 7.767014 7.182623 6.537607 2.187308 7.085971 7.805698 7.542292 9.344503 6.593090 7.255410 6.264593 2.771181 3.487352 1.093061 5.664018 7.306149 6.662033 2.734619 4.898076 3.628340 9.357786 9.287688 7.339249 7.488470 8.470868 8.260453 9.773189 10.090230 9.209860 6.388527 7.580888 6.050418 3.778973 3.108158 2.566013 4.339598 3.764599 3.778135 0.000000 8.403052 8.730565 7.690467 7.255253 6.414396 2.187746 7.305857 7.421526 7.916760 9.715129 6.091408 6.645967 6.313372 3.487244 2.771436 1.093034 5.955520 7.823110 7.043725 2.731738 4.872579 3.621088 9.542753 9.235128 7.700340 7.460148 8.015513 8.723596 9.988456 10.494782 9.736670 5.702063 6.734269 5.932034 4.339455 3.762986 3.779531 3.777861 3.112184 2.563980 1.774404 0.000000 9.208529 9.519568 8.432537 7.716215 6.782932 2.170133 8.298070 8.355661 8.151831 10.563673 6.706675 7.541664 6.302549 2.757420 2.757394 1.093865 6.842456 7.755066 6.824149 3.408367 5.941803 4.549538 10.196161 10.171056 8.711953 8.611788 9.100349 9.014663 10.985177 11.240306 10.555313 6.228221 7.768184 5.794087 3.762193 2.536854 3.106770 3.763382 2.539294 3.103296 1.773854 1.773880 0.000000 2.752862 3.656565 3.484255 3.319124 3.930600 4.825886 2.202124 4.224093 3.399705 3.972064 4.597167 4.739370 4.475851 4.889246 5.789899 5.729663 1.087003 4.014247 4.512045 3.564690 2.105309 2.677066 4.263561 4.427804 2.602787 3.105340 4.780247 3.567230 4.598252 4.639878 3.930348 5.348962 5.574430 5.243965 4.608705 5.973818 4.558348 5.566383 6.732061 6.111245 5.463003 6.049804 6.681751 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3.263510 1.087284 2.144140 5.217557 4.369075 3.397836 2.442934 3.336982 5.481359 5.123958 5.990621 5.436913 4.272145 3.528192 5.515508 5.533329 6.619368 5.709590 5.033873 6.216577 4.876289 5.493671 5.153207 6.436009 3.068264 6.769836 6.794055 0.000000 1.024062 2.083308 2.827131 3.085996 4.360085 6.905317 2.066025 3.974715 2.835154 2.045893 5.174503 5.029774 5.146372 6.853516 7.624351 7.971284 2.511856 3.934792 4.979102 5.660826 3.758369 4.709298 2.315432 2.929341 2.509336 2.926135 4.333312 2.299881 2.935802 2.400099 2.337279 6.173826 5.957716 6.149095 6.312276 7.903983 6.608870 7.151749 8.581288 7.932095 7.778762 8.267273 8.894416 2.340201 4.293624 5.896682 4.322410 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:3.3441,-.959,-.7824;3.4881,.111,.3007;2.185,.5562,.9025;1.2547,1.368,.1762;-.0204,1.6443,.7714;-3.8422,-.7779,-.276;2.4365,-2.1196,-.402;1.8691,.1204,2.1718;1.5169,1.895,-1.1176;4.703,-1.4434,-1.188;-.3086,1.1513,2.0709;.6239,.4214,2.7654;-.9812,2.3958,.0452;-3.8936,.1328,-1.5224;-4.2223,.0388,.9798;-4.8253,-1.9558,-.4489;.9966,-1.7978,-.6421;.5649,2.6255,-1.7931;-.7005,2.8715,-1.2133;-2.4755,-1.2916,-.111;.0262,-2.0081,.2567;-1.3333,-1.6626,.0354;4.0365,.9261,-.1714;4.1219,-.3378,1.0633;2.7471,-2.9518,-1.037;2.6475,-2.3729,.6366;2.5786,-.4958,2.713;2.4809,1.7412,-1.5877;5.1332,-1.9942,-.3531;5.3217,-.5822,-1.4337;4.5952,-2.0904,-2.0562;-1.282,1.3596,2.5016;.4026,.0514,3.7597;-1.9459,2.5836,.5036;-3.2028,.9734,-1.4196;-4.9061,.5281,-1.6455;-3.6287,-.4253,-2.4242;-3.5337,.8748,1.1242;-5.2341,.4382,.8637;-4.1983,-.5879,1.8749;-4.575,-2.5467,-1.3338;-4.8057,-2.6129,.4243;-5.8417,-1.5693,-.5678;.7546,-1.3804,-1.6162;.7885,3.0182,-2.7785;-1.4433,3.4391,-1.762;.2793,-2.4099,1.2349;2.9287,-.5146,-1.6061; 0.4278949 0.1979882 0.1772723 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= 1.59D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 9.89D-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= 661 660 660 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.720725961636 -870.720725962 1 8.665022593440e+02 -5.582007757270e+03 2.052882155653e+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. 14844 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= 800000000 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= 3.79D+02 7.25D+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= 7.53D+01 1.10D+00. 144 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 1.13D+00 1.04D-01. 144 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 3.47D-03 4.19D-03. 144 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 7.34D-06 1.39D-04. 115 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 1.28D-08 7.20D-06. 27 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 1.96D-11 3.25D-07. 3 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 2.61D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 865 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.597 -57.651 311.269 -14.734 -57.525 388.876 473.377 -63.571 316.920 -18.384 -65.940 411.496 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102690S 2024-12-24T07:37:46.000 -14.43346 -10.22971 -10.22911 -10.21461 -10.20498 -10.19756 -10.19586 -10.19522 -10.19143 -10.19061 -10.18154 -10.18128 -10.18101 -10.17982 -10.17909 -10.17868 -10.17777 -10.17237 -10.16912 -10.15663 -10.15626 -10.15573 -1.00854 -0.88657 -0.83505 -0.83434 -0.82154 -0.79914 -0.76234 -0.75032 -0.74881 -0.71851 -0.71094 -0.68522 -0.68488 -0.67352 -0.63063 -0.62393 -0.61592 -0.59865 -0.58366 -0.54209 -0.53164 -0.51919 -0.51653 -0.50456 -0.49906 -0.48140 -0.47213 -0.45898 -0.45284 -0.44211 -0.43929 -0.43536 -0.42970 -0.42279 -0.41970 -0.40926 -0.40512 -0.40236 -0.39763 -0.39561 -0.39080 -0.39023 -0.37933 -0.37406 -0.36461 -0.35920 -0.34890 -0.34499 -0.34119 -0.33982 -0.33366 -0.32297 -0.29860 -0.27034 -0.25716 -0.24113 -0.22738 -0.05969 -0.04096 -0.02773 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3.72356 3.77711 3.78058 3.79474 3.80107 3.80697 3.81272 3.83221 3.83726 3.84069 3.84813 3.87269 3.89008 3.99794 4.04032 4.04876 4.06759 4.13572 4.22085 4.25321 4.29745 4.29778 4.31236 4.39766 4.41809 4.66977 4.71699 4.73620 4.82729 4.84040 23.53742 23.59741 23.79651 23.83423 23.86319 23.88338 23.90482 23.92292 23.95414 23.97433 23.97685 23.98167 23.99419 24.01369 24.02685 24.11671 24.13095 24.18914 24.19586 24.23389 25.13199 35.47239 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 0.094948 -0.769571 0.689036 0.494345 0.458171 0.632157 -0.771365 -0.350087 -0.416960 -0.301524 -0.126652 -0.522840 -0.186692 -0.686080 -0.611061 -0.570143 0.014242 -0.392333 -0.420280 0.129263 -0.243389 0.007244 0.241335 0.232432 0.232139 0.235979 0.160010 0.172502 0.212755 0.192020 0.197651 0.161486 0.167059 0.168707 0.162518 0.159362 0.158026 0.143096 0.158971 0.158161 0.160556 0.161084 0.161337 0.183508 0.165963 0.165742 0.185703 0.351466 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 0.446414 -0.295804 0.689036 0.494345 0.458171 0.632157 -0.303247 -0.190077 -0.244458 0.300903 0.034834 -0.355780 -0.017985 -0.206174 -0.150833 -0.087167 0.197750 -0.226370 -0.254538 0.129263 -0.057686 0.007244 1.00000 5.69934646e+00 -1.53218039e+00 -1.24368738e+00 4.54596843e+02 -5.76508559e+01 3.11269089e+02 -1.47344142e+01 -5.75246653e+01 3.88876128e+02 -8.7441 -0.0005 0.0006 0.0008 6.4887 10.7394 31.8605 42.8444 46.8099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3042 42.7959 46.7851 53.9280 67.6966 84.5221 89.7482 104.0768 146.2046 157.6426 187.5213 189.2955 234.5986 241.0176 253.9203 261.1143 280.3119 298.7548 300.3347 317.7013 335.6799 358.9949 370.7157 399.0505 416.7784 427.4314 444.9192 448.0815 463.4926 480.4605 513.0778 525.0465 546.3462 566.6337 574.9688 586.5014 618.0410 655.1994 691.5594 729.8814 747.9630 783.8429 799.3955 804.3511 818.4739 845.4745 864.3601 885.4420 890.4250 913.3728 937.1415 937.3399 939.4562 964.6816 974.0235 977.7661 979.1785 984.0401 1000.1032 1007.6983 1041.8858 1054.3461 1055.4799 1055.8122 1074.0116 1096.0828 1107.3030 1122.0177 1157.7638 1168.1789 1190.3201 1196.3114 1198.8648 1217.4976 1218.9892 1226.4677 1244.0960 1273.5037 1286.1684 1302.0572 1320.5676 1329.3510 1346.6285 1379.7049 1391.5721 1394.6393 1395.4008 1396.1149 1409.1421 1419.1375 1426.8241 1439.4640 1448.1075 1464.2926 1470.7746 1473.9295 1474.5897 1476.1891 1481.3651 1485.3526 1486.6528 1489.2188 1492.6308 1500.1229 1500.7789 1507.7770 1549.2477 1612.6901 1634.3631 1660.8896 1693.8796 2307.1258 3022.1552 3022.8384 3028.4629 3070.6210 3076.4016 3091.8753 3092.0787 3092.7888 3096.4197 3098.2196 3100.4619 3103.2336 3133.7494 3140.6162 3148.6582 3154.7812 3168.5751 3169.6425 3170.0999 3175.0815 3175.3882 3176.4598 3186.1613 3192.5038 3194.9916 3435.6340 4.0090 3.1504 4.5387 4.4021 3.8754 3.6684 3.3970 2.7718 2.6625 3.9231 3.5441 4.0027 2.2570 1.0187 3.3017 1.3499 3.1254 1.0510 1.0503 3.2243 3.1920 2.6205 2.4298 3.1441 2.6769 3.3553 3.6543 3.4435 2.2810 3.2335 5.5489 5.3308 3.8698 3.7206 5.2607 4.5107 4.4406 3.8517 3.9127 3.7591 1.3505 2.5493 1.7776 5.1840 1.8177 2.4050 2.1711 1.7762 4.3991 2.7074 1.4613 1.8221 1.8205 1.7556 1.2707 1.6083 1.2295 1.5479 1.3429 1.3048 3.1672 1.3832 1.3809 2.5694 2.4217 2.4693 2.3182 2.6782 1.5797 1.3051 1.2015 1.4007 1.3778 2.5442 2.5752 1.4832 1.5191 1.7293 2.5984 1.7995 1.4923 1.2564 1.2748 3.3506 1.4544 1.2205 1.2069 2.6191 1.3417 1.2119 1.6226 1.3113 1.1616 1.2080 1.0466 1.5675 1.0764 1.0572 1.1698 1.0498 1.0499 1.2049 1.8712 1.0656 1.0690 1.1362 3.0250 6.9760 4.8890 5.8066 5.7440 11.9294 1.0338 1.0338 1.0349 1.0603 1.0328 1.0601 1.1032 1.1032 1.1023 1.1037 1.1035 1.1028 1.1035 1.0908 1.1089 1.0895 1.0866 1.0876 1.1088 1.1089 1.0891 1.0912 1.0939 1.0972 1.0975 1.0771 0.0023 0.0034 0.0059 0.0075 0.0105 0.0154 0.0161 0.0177 0.0335 0.0574 0.0734 0.0845 0.0732 0.0349 0.1254 0.0542 0.1447 0.0553 0.0558 0.1917 0.2119 0.1990 0.1967 0.2950 0.2740 0.3612 0.4262 0.4073 0.2887 0.4398 0.8606 0.8658 0.6806 0.7038 1.0247 0.9142 0.9994 0.9742 1.1025 1.1799 0.4452 0.9228 0.6693 1.9761 0.7174 1.0129 0.9557 0.8205 2.0550 1.3307 0.7562 0.9432 0.9467 0.9626 0.7103 0.9059 0.6946 0.8831 0.7914 0.7807 2.0256 0.9060 0.9064 1.6875 1.6458 1.7479 1.6747 1.9865 1.2475 1.0493 1.0030 1.1811 1.1668 2.2219 2.2546 1.3145 1.3853 1.6524 2.5326 1.7975 1.5333 1.3081 1.3620 3.7579 1.6594 1.3986 1.3846 3.0078 1.5697 1.4380 1.9462 1.6008 1.4351 1.5261 1.3339 2.0063 1.3790 1.3574 1.5125 1.3647 1.3672 1.5744 2.4562 1.4128 1.4186 1.5219 4.2778 10.6895 7.6943 9.4374 9.7102 37.4119 5.5629 5.5658 5.5923 5.8900 5.7588 5.9708 6.2147 6.2175 6.2266 6.2420 6.2499 6.2572 6.3850 6.3393 6.4771 6.3887 6.4274 6.4376 6.5649 6.5862 6.4700 6.4871 6.5425 6.5888 6.6009 7.4905 0.6240 0.7709 0.5567 1.0466 3.0161 3.2998 3.8279 5.0334 0.7380 0.7315 0.3210 7.2441 4.4617 0.1007 3.0275 1.2806 9.7443 0.0201 0.0799 9.0146 7.8330 0.6768 0.4730 1.0210 0.5055 5.6070 7.2208 7.9967 8.9132 1.5214 0.6378 1.6491 3.4438 7.1143 3.7559 0.9039 6.4545 5.1760 2.6416 2.4590 4.1888 59.6249 131.8365 1.2304 61.4166 15.5884 5.0115 3.7403 3.4528 64.6548 2.6974 0.8086 0.7919 12.6500 91.9906 5.9574 0.1941 7.4574 1.9059 0.3046 14.8119 0.3415 0.0452 11.0343 2.9781 6.3163 2.5763 9.1820 37.4205 4.7744 5.0664 9.8520 10.9015 12.7938 14.4502 6.4020 7.3433 11.3855 63.2908 3.8329 9.7120 1.5957 37.1631 3.4754 1.0883 7.5755 8.4840 3.1500 3.6107 0.8154 37.3633 89.1730 34.8133 5.2676 0.0423 0.4797 0.0567 0.0792 22.2569 14.5278 14.7945 36.9653 13.3174 33.8113 9.4885 35.1015 19.3518 3.1961 4.0060 0.9225 14.2387 41.4291 40.8930 46.0462 44.7402 3.7844 11.6224 17.1169 2.5485 11.4949 124.8676 41.1379 39.5768 71.7496 1.5206 6.5765 2.8258 8.7815 0.1766 0.2556 5.0044 4.0890 4.3169 15.6184 38.2569 31.1919 15.2082 100.2618 0.02 0.03 0.02 -0.01 -0.02 0.07 -0.04 -0.02 0.02 0.01 0.02 -0.01 -0.02 0.00 -0.07 -0.01 -0.03 0.08 0.01 0.01 -0.05 -0.11 -0.06 -0.01 0.10 0.07 0.03 0.03 0.04 0.04 -0.10 -0.04 -0.11 -0.15 -0.07 -0.08 0.03 0.04 -0.11 -0.09 -0.07 0.05 0.09 0.02 0.08 -0.04 -0.02 0.19 0.01 0.03 -0.05 0.15 0.10 0.00 0.11 0.09 -0.07 -0.00 -0.04 0.00 0.00 -0.05 -0.07 0.00 -0.04 -0.05 0.03 -0.01 0.13 -0.06 -0.06 0.09 0.01 0.04 -0.09 -0.01 -0.04 -0.06 -0.15 -0.08 0.01 0.13 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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 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:3.2679,-1.1802,-.7246;3.4593,-.0131,.2449;2.1786,.5342,.8091;1.2678,1.301,.0124;.0093,1.6787,.5867;-3.9024,-.7035,-.184;2.3263,-2.2653,-.2231;1.8623,.2382,2.118;1.5332,1.6871,-1.3296;4.6053,-1.7489,-1.0901;-.2808,1.3279,1.9312;.6344,.6393,2.6881;-.9339,2.3866,-.2036;-3.9372,.0797,-1.5148;-4.2412,.2469,.9867;-4.9261,-1.8584,-.2307;.8953,-1.92,-.4832;.5986,2.3787,-2.0674;-.6514,2.7246,-1.5055;-2.5518,-1.2447,.0212;-.0715,-2.0062,.4396;-1.4211,-1.6382,.1952;4.0293,.7316,-.3105;4.0862,-.4051,1.0438;2.602,-3.1668,-.7741;2.5402,-2.4209,.834;2.5568,-.3449,2.7127;2.4862,1.4543,-1.7892;5.0261,-2.2281,-.2076;5.2496,-.9381,-1.4254;4.4664,-2.4752,-1.8884;-1.2419,1.6113,2.3463;.4119,.3782,3.7161;-1.8867,2.652,.2411;-3.2177,.9021,-1.5018;-4.9372,.4951,-1.669;-3.701,-.5743,-2.3582;-3.5236,1.069,1.0415;-5.2403,.6671,.839;-4.2283,-.2879,1.9398;-4.7053,-2.5427,-1.0539;-4.9188,-2.4255,.7037;-5.9302,-1.451,-.3798;.6567,-1.5937,-1.4922;.8244,2.6634,-3.0889;-1.3809,3.2597,-2.1025;.1788,-2.3169,1.451;2.8585,-.8061,-1.5855; 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 CONF2 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 1791.9452433641 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 -0.0560861331 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.529276 0.000000 2.545185 1.502751 0.000000 3.271048 2.565865 1.432498 0.000000 4.528910 3.857691 2.462718 1.433979 0.000000 7.206346 7.406431 6.284573 5.548656 4.644381 0.000000 1.521640 2.564206 2.987404 3.727518 4.645377 6.421597 0.000000 3.473824 2.474261 1.378699 2.432341 2.802427 6.278343 3.458822 0.000000 3.405413 3.013307 2.513900 1.421454 2.448330 6.047511 4.180311 3.754125 0.000000 1.498588 2.471479 3.835150 4.653599 5.973530 8.619423 2.492458 4.665185 4.615342 0.000000 5.092762 4.316277 2.817331 2.465873 1.419483 4.660052 4.934420 2.411470 3.748621 6.516755 0.000000 4.678847 3.791409 2.434331 2.828090 2.426312 5.534825 4.446793 1.411958 4.248213 5.978759 1.372814 0.000000 5.536105 5.025972 3.760891 2.464311 1.419612 4.284973 5.680632 4.221873 2.800643 6.969282 2.470779 3.724842 0.000000 7.356940 7.603542 6.558163 5.560244 4.748481 1.544541 6.811668 6.845185 5.704639 8.746352 5.177040 6.235126 4.007602 0.000000 7.832729 7.740601 6.428696 5.693004 4.503053 1.545510 7.134943 6.207547 6.386172 9.303646 4.212568 5.178892 4.115053 2.525408 0.000000 8.236744 8.599193 7.568452 6.957382 6.126769 1.543978 7.263768 7.482937 7.449803 9.570674 6.033600 6.758455 5.827351 2.526414 2.526509 0.000000 2.496846 3.277242 3.056107 3.280111 3.857513 4.958562 1.494835 3.515541 3.759549 3.763175 4.214371 4.083502 4.687324 5.330692 5.765467 5.827208 0.000000 4.646967 4.387644 3.764646 2.436182 2.807373 5.771165 5.287111 4.867860 1.376971 5.834890 4.226838 5.063718 2.412959 5.115145 6.107078 7.200605 4.590934 0.000000 5.587303 5.239953 4.261887 2.830924 2.430549 4.905804 5.950649 5.062651 2.424792 6.915012 3.728121 4.856720 1.374400 4.218053 5.023626 6.395410 5.000939 1.413461 0.000000 5.867627 6.140131 5.114907 4.590289 3.927595 1.469321 4.989734 5.106930 5.206480 7.260439 3.927340 4.562271 3.981816 2.456086 2.451801 2.465142 3.548725 5.236121 4.658080 0.000000 3.631582 4.059170 3.413653 3.593590 3.688774 4.094106 2.501086 3.405015 4.398340 4.927298 3.658520 3.543001 4.522657 4.807744 4.771071 4.902888 1.339273 5.095264 5.147820 2.628164 0.000000 4.800175 5.144100 4.248962 3.987796 3.633358 2.678469 3.822435 4.242496 4.702140 6.162923 3.620950 3.953036 4.073747 3.493707 3.483310 3.537628 2.430112 5.033313 4.745368 1.209851 1.420080 0.000000 2.099161 1.089921 2.172007 2.838005 4.226378 8.061462 3.448110 3.291886 2.860501 2.663137 4.894632 4.530442 5.232972 8.083369 8.385693 9.322730 4.108840 4.191608 5.225825 6.879505 4.987447 5.964769 0.000000 2.097014 1.088513 2.139322 3.452247 4.601380 8.087894 2.857003 2.552170 4.065540 2.574532 4.781390 3.963529 5.878059 8.435440 8.353168 9.217245 3.848130 5.439925 6.224080 6.768652 4.496095 5.707092 1.769003 0.000000 2.095772 3.423325 4.047641 4.728623 5.661522 6.980157 1.091940 4.528293 5.001126 2.474617 5.985891 5.508579 6.608199 7.338199 7.847529 7.660207 2.133497 6.036475 6.769618 5.557766 3.157098 4.411489 4.177303 3.624140 0.000000 2.120755 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4.073313 4.789090 6.193281 9.238730 3.428193 5.041102 4.551133 1.088471 6.854650 6.380321 7.126158 9.243420 9.863988 10.286774 4.561911 5.748502 6.945753 7.940316 5.738663 6.900288 2.349512 2.781045 3.521474 3.826714 4.972601 3.673148 1.787995 0.000000 2.113722 3.409791 4.644012 5.301253 6.576188 8.722383 2.719797 5.494940 5.122550 1.088165 7.182453 6.732582 7.459123 8.791326 9.565503 9.557548 3.877521 6.209040 7.305873 7.376723 5.121657 6.301126 3.600587 3.609274 2.279467 3.335289 5.417961 4.401274 1.788616 1.786086 0.000000 6.128707 5.399678 3.901656 3.441255 2.160212 4.340386 5.861929 3.402040 4.606446 7.568998 1.084649 2.140615 2.682931 4.951628 3.564591 5.679166 5.004421 4.843286 4.052739 3.908886 4.253508 3.901131 5.968104 5.843966 6.880637 5.731538 4.288439 5.570154 7.781477 7.928751 8.198588 0.000000 5.504923 4.635629 3.405303 3.911683 3.412712 5.915464 5.115622 2.162710 5.331930 6.723685 2.137186 1.083750 4.605297 6.809177 5.396118 7.005159 4.811324 6.122542 5.822457 5.006940 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3.263510 1.087284 2.144140 5.217557 4.369075 3.397836 2.442934 3.336982 5.481359 5.123958 5.990621 5.436913 4.272145 3.528192 5.515508 5.533329 6.619368 5.709590 5.033873 6.216577 4.876289 5.493671 5.153207 6.436009 3.068264 6.769836 6.794055 0.000000 1.024062 2.083308 2.827131 3.085996 4.360085 6.905317 2.066025 3.974715 2.835154 2.045893 5.174503 5.029774 5.146372 6.853516 7.624351 7.971284 2.511856 3.934792 4.979102 5.660826 3.758369 4.709298 2.315432 2.929341 2.509336 2.926135 4.333312 2.299881 2.935802 2.400099 2.337279 6.173826 5.957716 6.149095 6.312276 7.903983 6.608870 7.151749 8.581288 7.932095 7.778762 8.267273 8.894416 2.340201 4.293624 5.896682 4.322410 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:3.3441,-.959,-.7824;3.4881,.111,.3007;2.185,.5562,.9025;1.2547,1.368,.1762;-.0204,1.6443,.7714;-3.8422,-.7779,-.276;2.4365,-2.1196,-.402;1.8691,.1204,2.1718;1.5169,1.895,-1.1176;4.703,-1.4434,-1.188;-.3086,1.1513,2.0709;.6239,.4214,2.7654;-.9812,2.3958,.0452;-3.8936,.1328,-1.5224;-4.2223,.0388,.9798;-4.8253,-1.9558,-.4489;.9966,-1.7978,-.6421;.5649,2.6255,-1.7931;-.7005,2.8715,-1.2133;-2.4755,-1.2916,-.111;.0262,-2.0081,.2567;-1.3333,-1.6626,.0354;4.0365,.9261,-.1714;4.1219,-.3378,1.0633;2.7471,-2.9518,-1.037;2.6475,-2.3729,.6366;2.5786,-.4958,2.713;2.4809,1.7412,-1.5877;5.1332,-1.9942,-.3531;5.3217,-.5822,-1.4337;4.5952,-2.0904,-2.0562;-1.282,1.3596,2.5016;.4026,.0514,3.7597;-1.9459,2.5836,.5036;-3.2028,.9734,-1.4196;-4.9061,.5281,-1.6455;-3.6287,-.4253,-2.4242;-3.5337,.8748,1.1242;-5.2341,.4382,.8637;-4.1983,-.5879,1.8749;-4.575,-2.5467,-1.3338;-4.8057,-2.6129,.4243;-5.8417,-1.5693,-.5678;.7546,-1.3804,-1.6162;.7885,3.0182,-2.7785;-1.4433,3.4391,-1.762;.2793,-2.4099,1.2349;2.9287,-.5146,-1.6061; 0.4278949 0.1979882 0.1772723 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= 1.59D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 9.89D-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= 661 660 660 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.720725961779 -870.720725962 1 8.665022607487e+02 -5.582007755129e+03 2.052882152107e+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. PT718.400S 2024-12-24T07:39:18.000 -14.43346 -10.22971 -10.22911 -10.21461 -10.20498 -10.19756 -10.19586 -10.19522 -10.19143 -10.19061 -10.18154 -10.18128 -10.18101 -10.17982 -10.17909 -10.17868 -10.17777 -10.17237 -10.16912 -10.15663 -10.15626 -10.15573 -1.00854 -0.88657 -0.83505 -0.83434 -0.82154 -0.79914 -0.76234 -0.75032 -0.74881 -0.71851 -0.71094 -0.68522 -0.68488 -0.67352 -0.63063 -0.62393 -0.61592 -0.59865 -0.58366 -0.54209 -0.53164 -0.51919 -0.51653 -0.50456 -0.49906 -0.48140 -0.47213 -0.45898 -0.45284 -0.44211 -0.43929 -0.43536 -0.42970 -0.42279 -0.41970 -0.40926 -0.40512 -0.40236 -0.39763 -0.39561 -0.39080 -0.39023 -0.37933 -0.37406 -0.36461 -0.35920 -0.34890 -0.34499 -0.34119 -0.33982 -0.33366 -0.32297 -0.29860 -0.27034 -0.25716 -0.24113 -0.22738 -0.05969 -0.04096 -0.02773 -0.00166 0.00326 0.00935 0.01328 0.02073 0.02627 0.02899 0.03110 0.03512 0.03889 0.04066 0.04710 0.04872 0.04992 0.05301 0.05653 0.05916 0.06264 0.06835 0.06995 0.07459 0.07744 0.07816 0.08188 0.08399 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2.48074 2.49068 2.49323 2.50441 2.51215 2.52121 2.52765 2.53549 2.54472 2.54677 2.55669 2.56181 2.56441 2.56834 2.57607 2.58480 2.59410 2.60005 2.61756 2.62040 2.62596 2.63372 2.64087 2.65784 2.66555 2.68271 2.69978 2.70366 2.71480 2.72246 2.72885 2.74274 2.74926 2.75300 2.75603 2.76145 2.77193 2.77585 2.78297 2.78823 2.79281 2.79789 2.80825 2.81385 2.83048 2.83465 2.85009 2.85164 2.86307 2.86925 2.88415 2.88891 2.90074 2.90789 2.92096 2.92266 2.93018 2.94166 2.94902 2.95866 2.96659 2.97142 2.99554 3.00476 3.02070 3.02599 3.03564 3.04930 3.06129 3.09747 3.10133 3.10180 3.11254 3.12707 3.14055 3.15340 3.18772 3.20581 3.20997 3.22078 3.22606 3.25010 3.26920 3.28569 3.31766 3.37326 3.40074 3.41231 3.42882 3.47869 3.48636 3.50869 3.54041 3.54830 3.57034 3.60841 3.62545 3.63371 3.64733 3.66724 3.72356 3.77711 3.78058 3.79474 3.80107 3.80697 3.81272 3.83221 3.83726 3.84069 3.84813 3.87269 3.89008 3.99794 4.04032 4.04876 4.06759 4.13572 4.22085 4.25321 4.29745 4.29778 4.31236 4.39766 4.41809 4.66977 4.71699 4.73620 4.82729 4.84040 23.53742 23.59741 23.79651 23.83423 23.86319 23.88338 23.90482 23.92292 23.95414 23.97433 23.97685 23.98167 23.99419 24.01369 24.02685 24.11671 24.13095 24.18914 24.19586 24.23389 25.13199 35.47239 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 0.094948 -0.769571 0.689036 0.494345 0.458171 0.632157 -0.771365 -0.350088 -0.416960 -0.301524 -0.126652 -0.522840 -0.186693 -0.686080 -0.611061 -0.570143 0.014242 -0.392333 -0.420279 0.129262 -0.243389 0.007246 0.241335 0.232432 0.232139 0.235979 0.160010 0.172502 0.212755 0.192020 0.197651 0.161486 0.167060 0.168707 0.162518 0.159362 0.158026 0.143096 0.158971 0.158161 0.160556 0.161084 0.161337 0.183508 0.165963 0.165742 0.185703 0.351466 1.00000 14.4863 -3.8944 -3.1611 15.3301 -54.7391 -125.0837 -115.5723 -23.9781 -13.7845 -3.2283 43.7260 -26.6187 -17.1073 -23.9781 -13.7845 -3.2283 226.4182 -29.8642 -6.8000 37.9564 -61.4103 -54.6507 39.9910 -10.2396 -22.0640 4.6054 -4658.3877 -2240.6879 -1292.8443 -305.8663 -204.9359 -176.7099 -43.3983 -66.9450 -40.3496 -1241.5457 -1121.4992 -553.4324 37.0259 -42.5319 -57.9974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF2 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.720726 RMSD=4.699e-09 Dipole=5.631079,-1.8428472,-1.1277422 Quadrupole=31.030847,-18.8501773,-12.1806697,-20.5305331,-8.8020944,-1.2042377 PG=C01 [X(C21H26N1)] 0 3.2678497171 -1.1802324838 -0.7245534004 0 3.4593411844 -0.0131116368 0.2449020578 0 2.1785710967 0.5342373519 0.8090796814 0 1.2678358322 1.3010112082 0.0124174939 0 0.0093266209 1.6787421866 0.5866721231 0 -3.9023601515 -0.7035060637 -0.1839612203 0 2.3262965047 -2.2653033628 -0.2230692308 0 1.8623434982 0.2382390389 2.1179712384 0 1.5331588627 1.6870972139 -1.329622922 0 4.6053236149 -1.7488583939 -1.0900578583 0 -0.2807825149 1.32787279 1.93116469 0 0.63443977 0.6393295871 2.6880635236 0 -0.9338978994 2.3866136081 -0.2036083557 0 -3.9372020041 0.0796821811 -1.5147543206 0 -4.2412443958 0.2469211436 0.9867002228 0 -4.9260597984 -1.8583756235 -0.2306745381 0 0.8953478649 -1.9199746432 -0.4831939427 0 0.598615854 2.3787370671 -2.0673981357 0 -0.6514066321 2.7245709685 -1.5055140622 0 -2.5518389052 -1.2447224119 0.0211752617 0 -0.0714527593 -2.006212752 0.4395800789 0 -1.4210714866 -1.6381863224 0.1952167017 0 4.0293226863 0.7316158968 -0.3104626766 0 4.0862386217 -0.4051387787 1.0437611049 0 2.6019870996 -3.1667949767 -0.7741059585 0 2.5402397024 -2.4208707547 0.8339724886 0 2.5567610535 -0.3448536914 2.712656328 0 2.4862300881 1.4542531507 -1.7892428627 0 5.0260678846 -2.228098559 -0.2076214282 0 5.249573944 -0.9381453227 -1.4254022152 0 4.4664042805 -2.4751616653 -1.8883604876 0 -1.2418996755 1.6113391212 2.3463329806 0 0.4118720897 0.3781554675 3.7160545326 0 -1.8866592285 2.6520479262 0.2410603461 0 -3.217699354 0.9021170539 -1.5018186456 0 -4.937226198 0.4951142792 -1.669026371 0 -3.7009878269 -0.574323141 -2.3581725002 0 -3.5235697899 1.0690192813 1.0415191261 0 -5.2403187854 0.6670901679 0.8389816012 0 -4.2282778862 -0.2879170868 1.9398407545 0 -4.7053263604 -2.5427309831 -1.0539104477 0 -4.9187692002 -2.4254808447 0.7037030244 0 -5.9302388486 -1.4510474097 -0.3798369855 0 0.6567210166 -1.593666155 -1.4922311973 0 0.8243697352 2.6633572215 -3.0888826366 0 -1.380913518 3.2597256554 -2.1024904946 0 0.1788054107 -2.316922852 1.4510224436 0 2.8584588682 -0.8061389318 -1.5854582158 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:3.2679,-1.1802,-.7246;3.4593,-.0131,.2449;2.1786,.5342,.8091;1.2678,1.301,.0124;.0093,1.6787,.5867;-3.9024,-.7035,-.184;2.3263,-2.2653,-.2231;1.8623,.2382,2.118;1.5332,1.6871,-1.3296;4.6053,-1.7489,-1.0901;-.2808,1.3279,1.9312;.6344,.6393,2.6881;-.9339,2.3866,-.2036;-3.9372,.0797,-1.5148;-4.2412,.2469,.9867;-4.9261,-1.8584,-.2307;.8953,-1.92,-.4832;.5986,2.3787,-2.0674;-.6514,2.7246,-1.5055;-2.5518,-1.2447,.0212;-.0715,-2.0062,.4396;-1.4211,-1.6382,.1952;4.0293,.7316,-.3105;4.0862,-.4051,1.0438;2.602,-3.1668,-.7741;2.5402,-2.4209,.834;2.5568,-.3449,2.7127;2.4862,1.4543,-1.7892;5.0261,-2.2281,-.2076;5.2496,-.9381,-1.4254;4.4664,-2.4752,-1.8884;-1.2419,1.6113,2.3463;.4119,.3782,3.7161;-1.8867,2.652,.2411;-3.2177,.9021,-1.5018;-4.9372,.4951,-1.669;-3.701,-.5743,-2.3582;-3.5236,1.069,1.0415;-5.2403,.6671,.839;-4.2283,-.2879,1.9398;-4.7053,-2.5427,-1.0539;-4.9188,-2.4255,.7037;-5.9302,-1.451,-.3798;.6567,-1.5937,-1.4922;.8244,2.6634,-3.0889;-1.3809,3.2597,-2.1025;.1788,-2.3169,1.451;2.8585,-.8061,-1.5855; 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 CONF2 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 1791.9452433641 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 -0.0560861331 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.529276 0.000000 2.545185 1.502751 0.000000 3.271048 2.565865 1.432498 0.000000 4.528910 3.857691 2.462718 1.433979 0.000000 7.206346 7.406431 6.284573 5.548656 4.644381 0.000000 1.521640 2.564206 2.987404 3.727518 4.645377 6.421597 0.000000 3.473824 2.474261 1.378699 2.432341 2.802427 6.278343 3.458822 0.000000 3.405413 3.013307 2.513900 1.421454 2.448330 6.047511 4.180311 3.754125 0.000000 1.498588 2.471479 3.835150 4.653599 5.973530 8.619423 2.492458 4.665185 4.615342 0.000000 5.092762 4.316277 2.817331 2.465873 1.419483 4.660052 4.934420 2.411470 3.748621 6.516755 0.000000 4.678847 3.791409 2.434331 2.828090 2.426312 5.534825 4.446793 1.411958 4.248213 5.978759 1.372814 0.000000 5.536105 5.025972 3.760891 2.464311 1.419612 4.284973 5.680632 4.221873 2.800643 6.969282 2.470779 3.724842 0.000000 7.356940 7.603542 6.558163 5.560244 4.748481 1.544541 6.811668 6.845185 5.704639 8.746352 5.177040 6.235126 4.007602 0.000000 7.832729 7.740601 6.428696 5.693004 4.503053 1.545510 7.134943 6.207547 6.386172 9.303646 4.212568 5.178892 4.115053 2.525408 0.000000 8.236744 8.599193 7.568452 6.957382 6.126769 1.543978 7.263768 7.482937 7.449803 9.570674 6.033600 6.758455 5.827351 2.526414 2.526509 0.000000 2.496846 3.277242 3.056107 3.280111 3.857513 4.958562 1.494835 3.515541 3.759549 3.763175 4.214371 4.083502 4.687324 5.330692 5.765467 5.827208 0.000000 4.646967 4.387644 3.764646 2.436182 2.807373 5.771165 5.287111 4.867860 1.376971 5.834890 4.226838 5.063718 2.412959 5.115145 6.107078 7.200605 4.590934 0.000000 5.587303 5.239953 4.261887 2.830924 2.430549 4.905804 5.950649 5.062651 2.424792 6.915012 3.728121 4.856720 1.374400 4.218053 5.023626 6.395410 5.000939 1.413461 0.000000 5.867627 6.140131 5.114907 4.590289 3.927595 1.469321 4.989734 5.106930 5.206480 7.260439 3.927340 4.562271 3.981816 2.456086 2.451801 2.465142 3.548725 5.236121 4.658080 0.000000 3.631582 4.059170 3.413653 3.593590 3.688774 4.094106 2.501086 3.405015 4.398340 4.927298 3.658520 3.543001 4.522657 4.807744 4.771071 4.902888 1.339273 5.095264 5.147820 2.628164 0.000000 4.800175 5.144100 4.248962 3.987796 3.633358 2.678469 3.822435 4.242496 4.702140 6.162923 3.620950 3.953036 4.073747 3.493707 3.483310 3.537628 2.430112 5.033313 4.745368 1.209851 1.420080 0.000000 2.099161 1.089921 2.172007 2.838005 4.226378 8.061462 3.448110 3.291886 2.860501 2.663137 4.894632 4.530442 5.232972 8.083369 8.385693 9.322730 4.108840 4.191608 5.225825 6.879505 4.987447 5.964769 0.000000 2.097014 1.088513 2.139322 3.452247 4.601380 8.087894 2.857003 2.552170 4.065540 2.574532 4.781390 3.963529 5.878059 8.435440 8.353168 9.217245 3.848130 5.439925 6.224080 6.768652 4.496095 5.707092 1.769003 0.000000 2.095772 3.423325 4.047641 4.728623 5.661522 6.980157 1.091940 4.528293 5.001126 2.474617 5.985891 5.508579 6.608199 7.338199 7.847529 7.660207 2.133497 6.036475 6.769618 5.557766 3.157098 4.411489 4.177303 3.624140 0.000000 2.120755 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4.080943 4.452147 5.424364 4.610387 6.125750 4.546525 2.475904 5.980740 6.593830 7.181266 7.482654 2.476255 0.000000 6.495209 5.973509 4.618860 3.439247 2.159059 3.937440 6.491899 4.837798 3.885014 7.955231 2.681181 4.049049 1.084408 3.728897 3.447417 5.459342 5.400694 3.402980 2.140474 3.959246 5.003377 4.315667 6.244284 6.757679 7.418722 6.758956 5.902050 4.967797 8.473662 8.160417 8.437069 2.435357 4.746516 0.000000 6.855849 6.962151 5.881779 4.751006 3.921561 2.187129 6.511808 6.272994 4.818350 8.270242 4.537854 5.697644 3.017421 1.092818 2.769414 3.486348 5.091066 4.130926 3.147572 2.715106 4.703858 3.544142 7.346273 7.844514 7.138232 7.046420 7.256799 5.737794 8.912513 8.665283 8.402433 4.383498 6.377658 2.805629 0.000000 8.427460 8.626921 7.535059 6.479160 5.563950 2.170958 7.903762 7.787264 6.588012 9.819922 5.944521 7.074496 4.663889 1.093815 2.756606 2.758241 6.423221 5.861082 4.833783 3.402041 5.863327 4.515497 9.071969 9.465336 8.429128 8.407168 8.721498 7.486127 10.431626 10.290019 9.864021 5.569965 7.591155 4.196040 1.774932 0.000000 7.183351 7.639455 6.769757 5.815994 5.245460 2.187335 6.614094 7.186569 5.793809 8.484248 5.806425 6.762646 4.589780 1.093103 3.486329 2.770531 5.143211 5.224146 4.572710 2.726036 4.801172 3.584637 8.102857 8.499569 6.996976 7.249307 8.057629 6.536090 9.139001 9.006386 8.398822 5.740784 7.397234 4.522971 1.773918 1.773952 0.000000 7.368957 7.111023 5.731878 4.906163 3.613863 2.187951 6.851119 5.554908 5.619149 8.863575 3.372557 4.492748 3.161139 2.772077 1.092661 3.486416 5.548483 5.326645 4.180616 2.709015 4.662241 3.530678 7.680357 7.751279 7.665577 6.999442 6.462365 6.654270 9.248116 9.331798 9.218736 2.683779 4.808132 2.413750 2.567096 3.110442 3.780206 0.000000 8.845687 8.746410 7.420140 6.590989 5.352184 2.171423 8.184165 7.229629 7.184933 10.319626 5.121181 6.158950 4.752790 2.753767 1.093852 2.760598 6.788774 6.743140 5.548694 3.398788 5.832945 4.507259 9.340859 9.390223 8.877077 8.370939 8.082644 8.199192 10.718031 10.850902 10.560900 4.376194 6.348881 3.942664 3.102511 2.532103 3.759314 1.774766 0.000000 8.005445 7.877044 6.557612 6.037128 4.863754 2.188486 7.179880 6.115901 6.912614 9.452362 4.265392 5.006560 4.753991 3.486270 1.093022 2.768461 5.897987 6.816738 5.808577 2.721617 4.741573 3.570343 8.619239 8.363485 7.893413 7.182288 6.829146 7.875648 9.696330 10.078558 9.748675 3.562424 5.012941 4.124612 3.779215 3.760275 4.339698 1.773379 1.774305 0.000000 8.095456 8.645674 7.767014 7.182623 6.537607 2.187308 7.085971 7.805698 7.542292 9.344503 6.593090 7.255410 6.264593 2.771181 3.487352 1.093061 5.664018 7.306149 6.662033 2.734619 4.898076 3.628340 9.357786 9.287688 7.339249 7.488470 8.470868 8.260453 9.773189 10.090230 9.209860 6.388527 7.580888 6.050418 3.778973 3.108158 2.566013 4.339598 3.764599 3.778135 0.000000 8.403052 8.730565 7.690467 7.255253 6.414396 2.187746 7.305857 7.421526 7.916760 9.715129 6.091408 6.645967 6.313372 3.487244 2.771436 1.093034 5.955520 7.823110 7.043725 2.731738 4.872579 3.621088 9.542753 9.235128 7.700340 7.460148 8.015513 8.723596 9.988456 10.494782 9.736670 5.702063 6.734269 5.932034 4.339455 3.762986 3.779531 3.777861 3.112184 2.563980 1.774404 0.000000 9.208529 9.519568 8.432537 7.716215 6.782932 2.170133 8.298070 8.355661 8.151831 10.563673 6.706675 7.541664 6.302549 2.757420 2.757394 1.093865 6.842456 7.755066 6.824149 3.408367 5.941803 4.549538 10.196161 10.171056 8.711953 8.611788 9.100349 9.014663 10.985177 11.240306 10.555313 6.228221 7.768184 5.794087 3.762193 2.536854 3.106770 3.763382 2.539294 3.103296 1.773854 1.773880 0.000000 2.752862 3.656565 3.484255 3.319124 3.930600 4.825886 2.202124 4.224093 3.399705 3.972064 4.597167 4.739370 4.475851 4.889246 5.789899 5.729663 1.087003 4.014247 4.512045 3.564690 2.105309 2.677066 4.263561 4.427804 2.602787 3.105340 4.780247 3.567230 4.598252 4.639878 3.930348 5.348962 5.574430 5.243965 4.608705 5.973818 4.558348 5.566383 6.732061 6.111245 5.463003 6.049804 6.681751 0.000000 5.131650 5.022020 4.643396 3.416242 3.891461 6.489708 5.895792 5.836944 2.133181 6.144799 5.310909 6.124203 3.390118 5.641438 6.936136 7.853844 5.272721 1.084161 2.165345 6.028626 5.920932 5.859231 4.660790 6.093784 6.519876 6.646982 6.760796 2.431620 7.062738 5.943099 6.411712 5.909127 7.190234 4.293987 4.686050 6.317694 5.612074 6.205378 7.496242 7.715395 7.862697 8.559417 8.360143 4.549687 0.000000 6.574415 6.296807 5.345602 3.914750 3.415241 5.074017 6.913868 6.120490 3.400339 7.870576 4.605727 5.820441 2.137265 4.122223 5.177025 6.501286 5.884962 2.167005 1.083952 5.115767 5.992238 5.410232 6.234850 7.295196 7.676475 7.501162 7.189152 4.279329 8.646164 7.876797 8.193040 4.746423 6.735948 2.473314 3.048427 4.525299 4.488658 4.390327 5.501729 6.085532 6.769028 7.260352 6.771653 5.299036 2.488353 0.000000 3.945553 4.186190 3.541224 4.042897 4.091597 4.683182 2.723411 3.131768 5.059490 5.135548 3.704901 3.236866 5.108734 5.610799 5.130861 5.394258 2.100522 5.882580 5.903136 3.263510 1.087284 2.144140 5.217557 4.369075 3.397836 2.442934 3.336982 5.481359 5.123958 5.990621 5.436913 4.272145 3.528192 5.515508 5.533329 6.619368 5.709590 5.033873 6.216577 4.876289 5.493671 5.153207 6.436009 3.068264 6.769836 6.794055 0.000000 1.024062 2.083308 2.827131 3.085996 4.360085 6.905317 2.066025 3.974715 2.835154 2.045893 5.174503 5.029774 5.146372 6.853516 7.624351 7.971284 2.511856 3.934792 4.979102 5.660826 3.758369 4.709298 2.315432 2.929341 2.509336 2.926135 4.333312 2.299881 2.935802 2.400099 2.337279 6.173826 5.957716 6.149095 6.312276 7.903983 6.608870 7.151749 8.581288 7.932095 7.778762 8.267273 8.894416 2.340201 4.293624 5.896682 4.322410 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:3.3441,-.959,-.7824;3.4881,.111,.3007;2.185,.5562,.9025;1.2547,1.368,.1762;-.0204,1.6443,.7714;-3.8422,-.7779,-.276;2.4365,-2.1196,-.402;1.8691,.1204,2.1718;1.5169,1.895,-1.1176;4.703,-1.4434,-1.188;-.3086,1.1513,2.0709;.6239,.4214,2.7654;-.9812,2.3958,.0452;-3.8936,.1328,-1.5224;-4.2223,.0388,.9798;-4.8253,-1.9558,-.4489;.9966,-1.7978,-.6421;.5649,2.6255,-1.7931;-.7005,2.8715,-1.2133;-2.4755,-1.2916,-.111;.0262,-2.0081,.2567;-1.3333,-1.6626,.0354;4.0365,.9261,-.1714;4.1219,-.3378,1.0633;2.7471,-2.9518,-1.037;2.6475,-2.3729,.6366;2.5786,-.4958,2.713;2.4809,1.7412,-1.5877;5.1332,-1.9942,-.3531;5.3217,-.5822,-1.4337;4.5952,-2.0904,-2.0562;-1.282,1.3596,2.5016;.4026,.0514,3.7597;-1.9459,2.5836,.5036;-3.2028,.9734,-1.4196;-4.9061,.5281,-1.6455;-3.6287,-.4253,-2.4242;-3.5337,.8748,1.1242;-5.2341,.4382,.8637;-4.1983,-.5879,1.8749;-4.575,-2.5467,-1.3338;-4.8057,-2.6129,.4243;-5.8417,-1.5693,-.5678;.7546,-1.3804,-1.6162;.7885,3.0182,-2.7785;-1.4433,3.4391,-1.762;.2793,-2.4099,1.2349;2.9287,-.5146,-1.6061; 0.4278949 0.1979882 0.1772723 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= 1.59D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 9.89D-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= 661 660 660 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.720725961780 -870.720725962 1 8.665022607487e+02 -5.582007755129e+03 2.052882152107e+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 4.0323 307.48 0.0282 0.000 78 80 -0.19744 79 80 0.66979 -870.572543406 2 Singlet-A 4.2931 288.80 0.0097 0.000 77 80 -0.16533 78 80 0.55906 79 80 0.12097 79 81 0.35999 3 Singlet-A 4.3525 284.86 0.0308 0.000 77 80 0.41825 78 80 0.31537 79 80 0.11798 79 81 -0.24563 79 82 0.36020 4 Singlet-A 4.4954 275.80 0.0811 0.000 77 80 0.21581 78 80 -0.19340 78 81 0.12176 79 81 0.51845 79 82 0.32810 5 Singlet-A 4.9277 251.61 0.0057 0.000 76 80 0.46137 76 81 0.49952 6 Singlet-A 4.9351 251.23 0.2223 0.000 76 81 0.12542 78 81 0.60179 78 82 -0.23245 79 81 -0.13862 79 82 0.13456 7 Singlet-A 5.0759 244.26 0.1157 0.000 76 80 -0.12341 77 80 0.21898 77 81 0.15203 78 81 0.24990 78 82 0.48518 79 82 -0.31530 8 Singlet-A 5.1637 240.11 0.0752 0.000 77 80 0.16294 77 81 0.60785 77 82 0.10230 78 82 -0.26026 9 Singlet-A 5.1838 239.17 0.0143 0.000 76 80 0.51066 76 81 -0.45931 10 Singlet-A 5.4003 229.59 0.0696 0.000 75 80 0.23948 77 81 -0.10260 78 82 -0.12908 79 83 0.60888 79 84 -0.12670 PT29756S 2024-12-24T08:41:34.000 -14.43346 -10.22971 -10.22911 -10.21461 -10.20498 -10.19756 -10.19586 -10.19522 -10.19143 -10.19061 -10.18154 -10.18128 -10.18101 -10.17982 -10.17909 -10.17868 -10.17777 -10.17237 -10.16912 -10.15663 -10.15626 -10.15573 -1.00854 -0.88657 -0.83505 -0.83434 -0.82154 -0.79914 -0.76234 -0.75032 -0.74881 -0.71851 -0.71094 -0.68522 -0.68488 -0.67352 -0.63063 -0.62393 -0.61592 -0.59865 -0.58366 -0.54209 -0.53164 -0.51919 -0.51653 -0.50456 -0.49906 -0.48140 -0.47213 -0.45898 -0.45284 -0.44211 -0.43929 -0.43536 -0.42970 -0.42279 -0.41970 -0.40926 -0.40512 -0.40236 -0.39763 -0.39561 -0.39080 -0.39023 -0.37933 -0.37406 -0.36461 -0.35920 -0.34890 -0.34499 -0.34119 -0.33982 -0.33366 -0.32297 -0.29860 -0.27034 -0.25716 -0.24113 -0.22738 -0.05969 -0.04096 -0.02773 -0.00166 0.00326 0.00935 0.01328 0.02073 0.02627 0.02899 0.03110 0.03512 0.03889 0.04066 0.04710 0.04872 0.04992 0.05301 0.05653 0.05916 0.06264 0.06835 0.06995 0.07459 0.07744 0.07816 0.08188 0.08399 0.08793 0.09090 0.09373 0.09568 0.10060 0.10385 0.10723 0.11040 0.11327 0.11685 0.11886 0.12320 0.12438 0.13057 0.13554 0.13670 0.13874 0.14046 0.14489 0.14643 0.14986 0.15330 0.15778 0.16020 0.16318 0.16388 0.16868 0.17165 0.17464 0.17560 0.17710 0.18202 0.18534 0.18608 0.19052 0.19526 0.19593 0.19667 0.20243 0.20557 0.20666 0.20823 0.21062 0.21217 0.21456 0.21544 0.21761 0.22100 0.22132 0.22428 0.22747 0.23286 0.23427 0.23667 0.23982 0.24032 0.24659 0.24823 0.25026 0.25198 0.25533 0.25602 0.25936 0.26207 0.26426 0.26508 0.26561 0.27055 0.27335 0.27407 0.27733 0.27959 0.28272 0.28418 0.28784 0.28879 0.29079 0.29497 0.29534 0.29825 0.30421 0.30496 0.30658 0.30971 0.31241 0.31844 0.32444 0.32682 0.33080 0.33315 0.33388 0.34209 0.35139 0.35423 0.35904 0.36477 0.36573 0.37494 0.37712 0.38361 0.39008 0.40186 0.41116 0.41434 0.43830 0.44669 0.45214 0.45616 0.46230 0.47101 0.47950 0.48487 0.48894 0.50044 0.50257 0.50807 0.51573 0.52165 0.53088 0.53663 0.53987 0.54939 0.55379 0.55702 0.56171 0.56551 0.56779 0.57235 0.57827 0.58043 0.58472 0.59109 0.59605 0.60227 0.60437 0.60651 0.61987 0.62478 0.63050 0.63693 0.63944 0.64411 0.64748 0.65063 0.66139 0.66195 0.66841 0.67099 0.67995 0.68411 0.68542 0.68585 0.69106 0.69587 0.69736 0.70140 0.70809 0.70842 0.71348 0.71630 0.71790 0.72574 0.73026 0.73134 0.73663 0.74445 0.74510 0.74804 0.74883 0.75310 0.75887 0.75903 0.76538 0.77402 0.77801 0.77885 0.79064 0.79106 0.79450 0.79744 0.79977 0.80477 0.81341 0.81798 0.82521 0.83007 0.84245 0.84392 0.85104 0.85808 0.85916 0.86817 0.87619 0.88675 0.88989 0.89885 0.90770 0.91316 0.92750 0.94013 0.94337 0.95473 0.96137 0.96964 0.97225 0.98613 0.99088 0.99748 1.01413 1.01729 1.02258 1.03082 1.03915 1.05226 1.06078 1.06494 1.07351 1.07843 1.08783 1.09269 1.10614 1.11136 1.12763 1.13305 1.14322 1.15271 1.15638 1.16183 1.16545 1.16846 1.18038 1.19476 1.20585 1.23126 1.23937 1.25119 1.26345 1.26735 1.28697 1.29395 1.32006 1.33637 1.35540 1.37770 1.38528 1.40303 1.42892 1.44587 1.44995 1.45883 1.46349 1.46549 1.47116 1.47557 1.47815 1.48491 1.48823 1.49701 1.50281 1.51296 1.51951 1.52104 1.52694 1.52906 1.53858 1.54077 1.55415 1.55738 1.56085 1.57026 1.57645 1.57711 1.58925 1.59423 1.59800 1.60320 1.60602 1.61608 1.61902 1.62849 1.63014 1.63875 1.64179 1.64805 1.66004 1.66355 1.66685 1.67269 1.67917 1.68810 1.69388 1.70530 1.70683 1.71974 1.72462 1.73912 1.74631 1.75091 1.75805 1.76134 1.76715 1.77019 1.78072 1.78660 1.79271 1.80027 1.80967 1.81286 1.82131 1.83138 1.83778 1.85049 1.85853 1.86308 1.86926 1.88793 1.89466 1.90896 1.91472 1.91924 1.93081 1.93522 1.94143 1.94737 1.95390 1.95722 1.96811 1.97093 1.97488 1.97759 1.99544 1.99847 2.00546 2.01329 2.01643 2.02268 2.02894 2.04618 2.06295 2.08388 2.09543 2.10370 2.11922 2.12201 2.12692 2.13165 2.15067 2.16159 2.17312 2.18161 2.19438 2.20359 2.20618 2.21344 2.21504 2.21685 2.22595 2.25078 2.25751 2.27327 2.29217 2.30891 2.32117 2.34196 2.35742 2.38215 2.39566 2.40379 2.41942 2.43209 2.43716 2.44014 2.44585 2.44820 2.46647 2.48074 2.49068 2.49323 2.50441 2.51215 2.52121 2.52765 2.53549 2.54472 2.54677 2.55669 2.56181 2.56441 2.56834 2.57607 2.58480 2.59410 2.60005 2.61756 2.62040 2.62596 2.63372 2.64087 2.65784 2.66555 2.68271 2.69978 2.70366 2.71480 2.72246 2.72885 2.74274 2.74926 2.75300 2.75603 2.76145 2.77193 2.77585 2.78297 2.78823 2.79281 2.79789 2.80825 2.81385 2.83048 2.83465 2.85009 2.85164 2.86307 2.86925 2.88415 2.88891 2.90074 2.90789 2.92096 2.92266 2.93018 2.94166 2.94902 2.95866 2.96659 2.97142 2.99554 3.00476 3.02070 3.02599 3.03564 3.04930 3.06129 3.09747 3.10133 3.10180 3.11254 3.12707 3.14055 3.15340 3.18772 3.20581 3.20997 3.22078 3.22606 3.25010 3.26920 3.28569 3.31766 3.37326 3.40074 3.41231 3.42882 3.47869 3.48636 3.50869 3.54041 3.54830 3.57034 3.60841 3.62545 3.63371 3.64733 3.66724 3.72356 3.77711 3.78058 3.79474 3.80107 3.80697 3.81272 3.83221 3.83726 3.84069 3.84813 3.87269 3.89008 3.99794 4.04032 4.04876 4.06759 4.13572 4.22085 4.25321 4.29745 4.29778 4.31236 4.39766 4.41809 4.66977 4.71699 4.73620 4.82729 4.84040 23.53742 23.59741 23.79651 23.83423 23.86319 23.88338 23.90482 23.92292 23.95414 23.97433 23.97685 23.98167 23.99419 24.01369 24.02685 24.11671 24.13095 24.18914 24.19586 24.23389 25.13199 35.47239 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 0.094948 -0.769571 0.689036 0.494345 0.458171 0.632157 -0.771365 -0.350088 -0.416960 -0.301524 -0.126652 -0.522840 -0.186693 -0.686080 -0.611061 -0.570143 0.014242 -0.392333 -0.420279 0.129262 -0.243389 0.007246 0.241335 0.232432 0.232139 0.235979 0.160010 0.172502 0.212755 0.192020 0.197651 0.161486 0.167060 0.168707 0.162518 0.159362 0.158026 0.143096 0.158971 0.158161 0.160556 0.161084 0.161337 0.183508 0.165963 0.165742 0.185703 0.351466 1.00000 14.4863 -3.8944 -3.1611 15.3301 -54.7391 -125.0837 -115.5723 -23.9781 -13.7845 -3.2283 43.7260 -26.6187 -17.1073 -23.9781 -13.7845 -3.2283 226.4182 -29.8642 -6.8000 37.9564 -61.4103 -54.6507 39.9910 -10.2396 -22.0640 4.6054 -4658.3877 -2240.6879 -1292.8443 -305.8663 -204.9359 -176.7099 -43.3983 -66.9450 -40.3496 -1241.5457 -1121.4992 -553.4324 37.0259 -42.5319 -57.9974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF2 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.720726 RMSD=4.569e-09 PG=C01 [X(C21H26N1)] 0 3.2678497171 -1.1802324838 -0.7245534004 0 3.4593411844 -0.0131116368 0.2449020578 0 2.1785710967 0.5342373519 0.8090796814 0 1.2678358322 1.3010112082 0.0124174939 0 0.0093266209 1.6787421866 0.5866721231 0 -3.9023601515 -0.7035060637 -0.1839612203 0 2.3262965047 -2.2653033628 -0.2230692308 0 1.8623434982 0.2382390389 2.1179712384 0 1.5331588627 1.6870972139 -1.329622922 0 4.6053236149 -1.7488583939 -1.0900578583 0 -0.2807825149 1.32787279 1.93116469 0 0.63443977 0.6393295871 2.6880635236 0 -0.9338978994 2.3866136081 -0.2036083557 0 -3.9372020041 0.0796821811 -1.5147543206 0 -4.2412443958 0.2469211436 0.9867002228 0 -4.9260597984 -1.8583756235 -0.2306745381 0 0.8953478649 -1.9199746432 -0.4831939427 0 0.598615854 2.3787370671 -2.0673981357 0 -0.6514066321 2.7245709685 -1.5055140622 0 -2.5518389052 -1.2447224119 0.0211752617 0 -0.0714527593 -2.006212752 0.4395800789 0 -1.4210714866 -1.6381863224 0.1952167017 0 4.0293226863 0.7316158968 -0.3104626766 0 4.0862386217 -0.4051387787 1.0437611049 0 2.6019870996 -3.1667949767 -0.7741059585 0 2.5402397024 -2.4208707547 0.8339724886 0 2.5567610535 -0.3448536914 2.712656328 0 2.4862300881 1.4542531507 -1.7892428627 0 5.0260678846 -2.228098559 -0.2076214282 0 5.249573944 -0.9381453227 -1.4254022152 0 4.4664042805 -2.4751616653 -1.8883604876 0 -1.2418996755 1.6113391212 2.3463329806 0 0.4118720897 0.3781554675 3.7160545326 0 -1.8866592285 2.6520479262 0.2410603461 0 -3.217699354 0.9021170539 -1.5018186456 0 -4.937226198 0.4951142792 -1.669026371 0 -3.7009878269 -0.574323141 -2.3581725002 0 -3.5235697899 1.0690192813 1.0415191261 0 -5.2403187854 0.6670901679 0.8389816012 0 -4.2282778862 -0.2879170868 1.9398407545 0 -4.7053263604 -2.5427309831 -1.0539104477 0 -4.9187692002 -2.4254808447 0.7037030244 0 -5.9302388486 -1.4510474097 -0.3798369855 0 0.6567210166 -1.593666155 -1.4922311973 0 0.8243697352 2.6633572215 -3.0888826366 0 -1.380913518 3.2597256554 -2.1024904946 0 0.1788054107 -2.316922852 1.4510224436 0 2.8584588682 -0.8061389318 -1.5854582158 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:3.2679,-1.1802,-.7246;3.4593,-.0131,.2449;2.1786,.5342,.8091;1.2678,1.301,.0124;.0093,1.6787,.5867;-3.9024,-.7035,-.184;2.3263,-2.2653,-.2231;1.8623,.2382,2.118;1.5332,1.6871,-1.3296;4.6053,-1.7489,-1.0901;-.2808,1.3279,1.9312;.6344,.6393,2.6881;-.9339,2.3866,-.2036;-3.9372,.0797,-1.5148;-4.2412,.2469,.9867;-4.9261,-1.8584,-.2307;.8953,-1.92,-.4832;.5986,2.3787,-2.0674;-.6514,2.7246,-1.5055;-2.5518,-1.2447,.0212;-.0715,-2.0062,.4396;-1.4211,-1.6382,.1952;4.0293,.7316,-.3105;4.0862,-.4051,1.0438;2.602,-3.1668,-.7741;2.5402,-2.4209,.834;2.5568,-.3449,2.7127;2.4862,1.4543,-1.7892;5.0261,-2.2281,-.2076;5.2496,-.9381,-1.4254;4.4664,-2.4752,-1.8884;-1.2419,1.6113,2.3463;.4119,.3782,3.7161;-1.8867,2.652,.2411;-3.2177,.9021,-1.5018;-4.9372,.4951,-1.669;-3.701,-.5743,-2.3582;-3.5236,1.069,1.0415;-5.2403,.6671,.839;-4.2283,-.2879,1.9398;-4.7053,-2.5427,-1.0539;-4.9188,-2.4255,.7037;-5.9302,-1.451,-.3798;.6567,-1.5937,-1.4922;.8244,2.6634,-3.0889;-1.3809,3.2597,-2.1025;.1788,-2.3169,1.451;2.8585,-.8061,-1.5855; 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 CONF2 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 1791.9452433641 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 -0.0560861331 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.529276 0.000000 2.545185 1.502751 0.000000 3.271048 2.565865 1.432498 0.000000 4.528910 3.857691 2.462718 1.433979 0.000000 7.206346 7.406431 6.284573 5.548656 4.644381 0.000000 1.521640 2.564206 2.987404 3.727518 4.645377 6.421597 0.000000 3.473824 2.474261 1.378699 2.432341 2.802427 6.278343 3.458822 0.000000 3.405413 3.013307 2.513900 1.421454 2.448330 6.047511 4.180311 3.754125 0.000000 1.498588 2.471479 3.835150 4.653599 5.973530 8.619423 2.492458 4.665185 4.615342 0.000000 5.092762 4.316277 2.817331 2.465873 1.419483 4.660052 4.934420 2.411470 3.748621 6.516755 0.000000 4.678847 3.791409 2.434331 2.828090 2.426312 5.534825 4.446793 1.411958 4.248213 5.978759 1.372814 0.000000 5.536105 5.025972 3.760891 2.464311 1.419612 4.284973 5.680632 4.221873 2.800643 6.969282 2.470779 3.724842 0.000000 7.356940 7.603542 6.558163 5.560244 4.748481 1.544541 6.811668 6.845185 5.704639 8.746352 5.177040 6.235126 4.007602 0.000000 7.832729 7.740601 6.428696 5.693004 4.503053 1.545510 7.134943 6.207547 6.386172 9.303646 4.212568 5.178892 4.115053 2.525408 0.000000 8.236744 8.599193 7.568452 6.957382 6.126769 1.543978 7.263768 7.482937 7.449803 9.570674 6.033600 6.758455 5.827351 2.526414 2.526509 0.000000 2.496846 3.277242 3.056107 3.280111 3.857513 4.958562 1.494835 3.515541 3.759549 3.763175 4.214371 4.083502 4.687324 5.330692 5.765467 5.827208 0.000000 4.646967 4.387644 3.764646 2.436182 2.807373 5.771165 5.287111 4.867860 1.376971 5.834890 4.226838 5.063718 2.412959 5.115145 6.107078 7.200605 4.590934 0.000000 5.587303 5.239953 4.261887 2.830924 2.430549 4.905804 5.950649 5.062651 2.424792 6.915012 3.728121 4.856720 1.374400 4.218053 5.023626 6.395410 5.000939 1.413461 0.000000 5.867627 6.140131 5.114907 4.590289 3.927595 1.469321 4.989734 5.106930 5.206480 7.260439 3.927340 4.562271 3.981816 2.456086 2.451801 2.465142 3.548725 5.236121 4.658080 0.000000 3.631582 4.059170 3.413653 3.593590 3.688774 4.094106 2.501086 3.405015 4.398340 4.927298 3.658520 3.543001 4.522657 4.807744 4.771071 4.902888 1.339273 5.095264 5.147820 2.628164 0.000000 4.800175 5.144100 4.248962 3.987796 3.633358 2.678469 3.822435 4.242496 4.702140 6.162923 3.620950 3.953036 4.073747 3.493707 3.483310 3.537628 2.430112 5.033313 4.745368 1.209851 1.420080 0.000000 2.099161 1.089921 2.172007 2.838005 4.226378 8.061462 3.448110 3.291886 2.860501 2.663137 4.894632 4.530442 5.232972 8.083369 8.385693 9.322730 4.108840 4.191608 5.225825 6.879505 4.987447 5.964769 0.000000 2.097014 1.088513 2.139322 3.452247 4.601380 8.087894 2.857003 2.552170 4.065540 2.574532 4.781390 3.963529 5.878059 8.435440 8.353168 9.217245 3.848130 5.439925 6.224080 6.768652 4.496095 5.707092 1.769003 0.000000 2.095772 3.423325 4.047641 4.728623 5.661522 6.980157 1.091940 4.528293 5.001126 2.474617 5.985891 5.508579 6.608199 7.338199 7.847529 7.660207 2.133497 6.036475 6.769618 5.557766 3.157098 4.411489 4.177303 3.624140 0.000000 2.120755 2.643682 2.977262 4.018255 4.824262 6.744822 1.089638 3.029697 4.750869 2.901390 4.818202 4.053955 6.021471 7.329839 7.288962 7.562771 2.165986 5.934989 6.491177 5.288972 2.673654 4.088103 3.669506 2.548980 1.773734 0.000000 3.608035 2.648493 2.130594 3.414892 3.886409 7.087967 3.515640 1.084372 4.638600 4.541858 3.385321 2.159755 5.305677 7.760334 7.038608 8.182087 3.931254 5.839623 6.124269 5.843939 3.851558 4.881943 3.530789 2.264541 4.485857 2.799924 0.000000 2.947034 2.690325 2.773511 2.180355 3.439537 6.931590 4.039007 4.139353 1.083426 3.903760 4.638293 4.913197 3.883402 6.574593 7.377156 8.267084 3.952478 2.120172 3.396906 5.995350 4.846052 5.363606 2.256132 3.747436 4.732651 4.679825 4.848593 0.000000 2.111060 2.750559 4.095414 5.160169 6.407964 9.057691 2.700072 4.636847 5.365450 1.088757 6.736616 5.991121 7.537690 9.347441 9.666189 9.959020 4.151353 6.654625 7.645075 7.644871 5.143230 6.486592 3.124738 2.402586 2.660493 2.702114 4.262876 4.744683 0.000000 2.115898 2.617353 4.073313 4.789090 6.193281 9.238730 3.428193 5.041102 4.551133 1.088471 6.854650 6.380321 7.126158 9.243420 9.863988 10.286774 4.561911 5.748502 6.945753 7.940316 5.738663 6.900288 2.349512 2.781045 3.521474 3.826714 4.972601 3.673148 1.787995 0.000000 2.113722 3.409791 4.644012 5.301253 6.576188 8.722383 2.719797 5.494940 5.122550 1.088165 7.182453 6.732582 7.459123 8.791326 9.565503 9.557548 3.877521 6.209040 7.305873 7.376723 5.121657 6.301126 3.600587 3.609274 2.279467 3.335289 5.417961 4.401274 1.788616 1.786086 0.000000 6.128707 5.399678 3.901656 3.441255 2.160212 4.340386 5.861929 3.402040 4.606446 7.568998 1.084649 2.140615 2.682931 4.951628 3.564591 5.679166 5.004421 4.843286 4.052739 3.908886 4.253508 3.901131 5.968104 5.843966 6.880637 5.731538 4.288439 5.570154 7.781477 7.928751 8.198588 0.000000 5.504923 4.635629 3.405303 3.911683 3.412712 5.915464 5.115622 2.162710 5.331930 6.723685 2.137186 1.083750 4.605297 6.809177 5.396118 7.005159 4.811324 6.122542 5.822457 5.006940 4.080943 4.452147 5.424364 4.610387 6.125750 4.546525 2.475904 5.980740 6.593830 7.181266 7.482654 2.476255 0.000000 6.495209 5.973509 4.618860 3.439247 2.159059 3.937440 6.491899 4.837798 3.885014 7.955231 2.681181 4.049049 1.084408 3.728897 3.447417 5.459342 5.400694 3.402980 2.140474 3.959246 5.003377 4.315667 6.244284 6.757679 7.418722 6.758956 5.902050 4.967797 8.473662 8.160417 8.437069 2.435357 4.746516 0.000000 6.855849 6.962151 5.881779 4.751006 3.921561 2.187129 6.511808 6.272994 4.818350 8.270242 4.537854 5.697644 3.017421 1.092818 2.769414 3.486348 5.091066 4.130926 3.147572 2.715106 4.703858 3.544142 7.346273 7.844514 7.138232 7.046420 7.256799 5.737794 8.912513 8.665283 8.402433 4.383498 6.377658 2.805629 0.000000 8.427460 8.626921 7.535059 6.479160 5.563950 2.170958 7.903762 7.787264 6.588012 9.819922 5.944521 7.074496 4.663889 1.093815 2.756606 2.758241 6.423221 5.861082 4.833783 3.402041 5.863327 4.515497 9.071969 9.465336 8.429128 8.407168 8.721498 7.486127 10.431626 10.290019 9.864021 5.569965 7.591155 4.196040 1.774932 0.000000 7.183351 7.639455 6.769757 5.815994 5.245460 2.187335 6.614094 7.186569 5.793809 8.484248 5.806425 6.762646 4.589780 1.093103 3.486329 2.770531 5.143211 5.224146 4.572710 2.726036 4.801172 3.584637 8.102857 8.499569 6.996976 7.249307 8.057629 6.536090 9.139001 9.006386 8.398822 5.740784 7.397234 4.522971 1.773918 1.773952 0.000000 7.368957 7.111023 5.731878 4.906163 3.613863 2.187951 6.851119 5.554908 5.619149 8.863575 3.372557 4.492748 3.161139 2.772077 1.092661 3.486416 5.548483 5.326645 4.180616 2.709015 4.662241 3.530678 7.680357 7.751279 7.665577 6.999442 6.462365 6.654270 9.248116 9.331798 9.218736 2.683779 4.808132 2.413750 2.567096 3.110442 3.780206 0.000000 8.845687 8.746410 7.420140 6.590989 5.352184 2.171423 8.184165 7.229629 7.184933 10.319626 5.121181 6.158950 4.752790 2.753767 1.093852 2.760598 6.788774 6.743140 5.548694 3.398788 5.832945 4.507259 9.340859 9.390223 8.877077 8.370939 8.082644 8.199192 10.718031 10.850902 10.560900 4.376194 6.348881 3.942664 3.102511 2.532103 3.759314 1.774766 0.000000 8.005445 7.877044 6.557612 6.037128 4.863754 2.188486 7.179880 6.115901 6.912614 9.452362 4.265392 5.006560 4.753991 3.486270 1.093022 2.768461 5.897987 6.816738 5.808577 2.721617 4.741573 3.570343 8.619239 8.363485 7.893413 7.182288 6.829146 7.875648 9.696330 10.078558 9.748675 3.562424 5.012941 4.124612 3.779215 3.760275 4.339698 1.773379 1.774305 0.000000 8.095456 8.645674 7.767014 7.182623 6.537607 2.187308 7.085971 7.805698 7.542292 9.344503 6.593090 7.255410 6.264593 2.771181 3.487352 1.093061 5.664018 7.306149 6.662033 2.734619 4.898076 3.628340 9.357786 9.287688 7.339249 7.488470 8.470868 8.260453 9.773189 10.090230 9.209860 6.388527 7.580888 6.050418 3.778973 3.108158 2.566013 4.339598 3.764599 3.778135 0.000000 8.403052 8.730565 7.690467 7.255253 6.414396 2.187746 7.305857 7.421526 7.916760 9.715129 6.091408 6.645967 6.313372 3.487244 2.771436 1.093034 5.955520 7.823110 7.043725 2.731738 4.872579 3.621088 9.542753 9.235128 7.700340 7.460148 8.015513 8.723596 9.988456 10.494782 9.736670 5.702063 6.734269 5.932034 4.339455 3.762986 3.779531 3.777861 3.112184 2.563980 1.774404 0.000000 9.208529 9.519568 8.432537 7.716215 6.782932 2.170133 8.298070 8.355661 8.151831 10.563673 6.706675 7.541664 6.302549 2.757420 2.757394 1.093865 6.842456 7.755066 6.824149 3.408367 5.941803 4.549538 10.196161 10.171056 8.711953 8.611788 9.100349 9.014663 10.985177 11.240306 10.555313 6.228221 7.768184 5.794087 3.762193 2.536854 3.106770 3.763382 2.539294 3.103296 1.773854 1.773880 0.000000 2.752862 3.656565 3.484255 3.319124 3.930600 4.825886 2.202124 4.224093 3.399705 3.972064 4.597167 4.739370 4.475851 4.889246 5.789899 5.729663 1.087003 4.014247 4.512045 3.564690 2.105309 2.677066 4.263561 4.427804 2.602787 3.105340 4.780247 3.567230 4.598252 4.639878 3.930348 5.348962 5.574430 5.243965 4.608705 5.973818 4.558348 5.566383 6.732061 6.111245 5.463003 6.049804 6.681751 0.000000 5.131650 5.022020 4.643396 3.416242 3.891461 6.489708 5.895792 5.836944 2.133181 6.144799 5.310909 6.124203 3.390118 5.641438 6.936136 7.853844 5.272721 1.084161 2.165345 6.028626 5.920932 5.859231 4.660790 6.093784 6.519876 6.646982 6.760796 2.431620 7.062738 5.943099 6.411712 5.909127 7.190234 4.293987 4.686050 6.317694 5.612074 6.205378 7.496242 7.715395 7.862697 8.559417 8.360143 4.549687 0.000000 6.574415 6.296807 5.345602 3.914750 3.415241 5.074017 6.913868 6.120490 3.400339 7.870576 4.605727 5.820441 2.137265 4.122223 5.177025 6.501286 5.884962 2.167005 1.083952 5.115767 5.992238 5.410232 6.234850 7.295196 7.676475 7.501162 7.189152 4.279329 8.646164 7.876797 8.193040 4.746423 6.735948 2.473314 3.048427 4.525299 4.488658 4.390327 5.501729 6.085532 6.769028 7.260352 6.771653 5.299036 2.488353 0.000000 3.945553 4.186190 3.541224 4.042897 4.091597 4.683182 2.723411 3.131768 5.059490 5.135548 3.704901 3.236866 5.108734 5.610799 5.130861 5.394258 2.100522 5.882580 5.903136 3.263510 1.087284 2.144140 5.217557 4.369075 3.397836 2.442934 3.336982 5.481359 5.123958 5.990621 5.436913 4.272145 3.528192 5.515508 5.533329 6.619368 5.709590 5.033873 6.216577 4.876289 5.493671 5.153207 6.436009 3.068264 6.769836 6.794055 0.000000 1.024062 2.083308 2.827131 3.085996 4.360085 6.905317 2.066025 3.974715 2.835154 2.045893 5.174503 5.029774 5.146372 6.853516 7.624351 7.971284 2.511856 3.934792 4.979102 5.660826 3.758369 4.709298 2.315432 2.929341 2.509336 2.926135 4.333312 2.299881 2.935802 2.400099 2.337279 6.173826 5.957716 6.149095 6.312276 7.903983 6.608870 7.151749 8.581288 7.932095 7.778762 8.267273 8.894416 2.340201 4.293624 5.896682 4.322410 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:3.3441,-.959,-.7824;3.4881,.111,.3007;2.185,.5562,.9025;1.2547,1.368,.1762;-.0204,1.6443,.7714;-3.8422,-.7779,-.276;2.4365,-2.1196,-.402;1.8691,.1204,2.1718;1.5169,1.895,-1.1176;4.703,-1.4434,-1.188;-.3086,1.1513,2.0709;.6239,.4214,2.7654;-.9812,2.3958,.0452;-3.8936,.1328,-1.5224;-4.2223,.0388,.9798;-4.8253,-1.9558,-.4489;.9966,-1.7978,-.6421;.5649,2.6255,-1.7931;-.7005,2.8715,-1.2133;-2.4755,-1.2916,-.111;.0262,-2.0081,.2567;-1.3333,-1.6626,.0354;4.0365,.9261,-.1714;4.1219,-.3378,1.0633;2.7471,-2.9518,-1.037;2.6475,-2.3729,.6366;2.5786,-.4958,2.713;2.4809,1.7412,-1.5877;5.1332,-1.9942,-.3531;5.3217,-.5822,-1.4337;4.5952,-2.0904,-2.0562;-1.282,1.3596,2.5016;.4026,.0514,3.7597;-1.9459,2.5836,.5036;-3.2028,.9734,-1.4196;-4.9061,.5281,-1.6455;-3.6287,-.4253,-2.4242;-3.5337,.8748,1.1242;-5.2341,.4382,.8637;-4.1983,-.5879,1.8749;-4.575,-2.5467,-1.3338;-4.8057,-2.6129,.4243;-5.8417,-1.5693,-.5678;.7546,-1.3804,-1.6162;.7885,3.0182,-2.7785;-1.4433,3.4391,-1.762;.2793,-2.4099,1.2349;2.9287,-.5146,-1.6061; 0.4278949 0.1979882 0.1772723 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= 1.17D-06 NBF= 1092 NBsUse= 1084 1.00D-06 EigRej= 9.69D-07 NBFU= 1084 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= 1213 1213 1213 1213 1213 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.727958845833 -870.778692817445 -0.050733971612 -870.778738586689 -0.000045769244 -870.778839168171 -0.000100581482 -870.778843602255 -0.000004434084 -870.778846232986 -0.000002630731 -870.778846279588 -0.000000046602 -870.778846291688 -0.000000012100 -870.778846292536 -0.000000000849 -870.778846292611 -0.000000000075 -870.778846292642 -0.000000000031 -870.778846293 11 8.662610845074e+02 -5.582025186352e+03 2.053082639241e+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. PT29485.800S 2024-12-24T09:43:13.000 -14.43290 -10.22817 -10.22742 -10.21308 -10.20419 -10.19648 -10.19434 -10.19368 -10.18993 -10.18930 -10.17997 -10.17974 -10.17952 -10.17839 -10.17760 -10.17722 -10.17636 -10.17230 -10.16903 -10.15555 -10.15514 -10.15461 -1.00671 -0.88465 -0.83390 -0.83257 -0.82030 -0.79748 -0.76079 -0.74871 -0.74728 -0.71702 -0.70931 -0.68476 -0.68442 -0.67227 -0.62924 -0.62258 -0.61475 -0.59727 -0.58248 -0.54089 -0.53040 -0.51797 -0.51546 -0.50324 -0.49768 -0.48048 -0.47128 -0.45773 -0.45183 -0.44146 -0.43889 -0.43449 -0.42831 -0.42180 -0.41885 -0.40855 -0.40393 -0.40200 -0.39672 -0.39478 -0.39058 -0.39001 -0.37862 -0.37294 -0.36448 -0.35876 -0.34874 -0.34358 -0.34071 -0.33942 -0.33282 -0.32275 -0.29829 -0.26984 -0.25686 -0.24082 -0.22706 -0.05966 -0.04106 -0.02790 -0.00217 0.00219 0.00816 0.01197 0.01927 0.02530 0.02781 0.02963 0.03371 0.03758 0.03945 0.04613 0.04737 0.04841 0.05147 0.05478 0.05733 0.06113 0.06670 0.06882 0.07311 0.07555 0.07611 0.08016 0.08244 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0.45797 0.46110 0.46396 0.47351 0.47601 0.47794 0.48228 0.48773 0.49024 0.49739 0.49850 0.50046 0.50745 0.51241 0.51472 0.51573 0.52038 0.52113 0.52584 0.52923 0.53556 0.53711 0.54028 0.54275 0.54871 0.55050 0.55160 0.55469 0.55914 0.56151 0.56544 0.56876 0.57209 0.57764 0.57878 0.58212 0.58474 0.58637 0.58866 0.59188 0.59468 0.59645 0.59887 0.60198 0.60429 0.61089 0.61137 0.61594 0.61877 0.62223 0.62490 0.62863 0.63047 0.63292 0.63805 0.64129 0.64275 0.64671 0.65150 0.65400 0.65880 0.66328 0.66595 0.66968 0.67191 0.67298 0.67516 0.68053 0.68374 0.69023 0.69326 0.69685 0.70223 0.70470 0.71030 0.71459 0.71783 0.72186 0.72581 0.73283 0.73439 0.73713 0.74169 0.74791 0.75169 0.75707 0.76420 0.76797 0.77029 0.77464 0.77643 0.77827 0.78191 0.78618 0.78987 0.79274 0.79924 0.80023 0.81079 0.81140 0.81663 0.82027 0.82345 0.82912 0.83837 0.84158 0.85001 0.85468 0.85942 0.86065 0.86893 0.87104 0.87344 0.88627 0.89283 0.89653 0.89809 0.90227 0.91011 0.91454 0.91625 0.92295 0.93400 0.93872 0.94635 0.95042 0.95997 0.96709 0.97209 0.97215 0.97753 0.98387 0.99034 0.99130 1.00396 1.00899 1.01434 1.01994 1.02419 1.02971 1.03546 1.03990 1.04535 1.04929 1.05231 1.05511 1.06207 1.06633 1.06825 1.07168 1.07625 1.08400 1.08610 1.09118 1.09364 1.10288 1.10438 1.11094 1.11444 1.12499 1.13000 1.13145 1.13550 1.13974 1.14466 1.15130 1.15446 1.15869 1.16137 1.16710 1.17110 1.17616 1.18416 1.19095 1.19233 1.19607 1.19922 1.20563 1.20995 1.21148 1.21609 1.21725 1.22278 1.23015 1.23175 1.23735 1.24041 1.24770 1.25117 1.25662 1.25763 1.25968 1.26283 1.26681 1.27627 1.28145 1.28436 1.28587 1.29099 1.29972 1.30360 1.30932 1.31372 1.31553 1.32063 1.32564 1.33276 1.33478 1.33830 1.34396 1.34706 1.35023 1.35263 1.36196 1.36455 1.37347 1.37661 1.37990 1.38548 1.39218 1.39376 1.39854 1.40328 1.40943 1.41145 1.41649 1.42038 1.42570 1.43161 1.43631 1.43864 1.43960 1.44282 1.44653 1.45426 1.45583 1.45755 1.46348 1.46821 1.47718 1.48095 1.48376 1.49241 1.49725 1.50027 1.50556 1.51058 1.51464 1.52095 1.52300 1.52570 1.52903 1.53274 1.54058 1.54331 1.54513 1.54844 1.55501 1.55561 1.55928 1.56283 1.57479 1.58330 1.58537 1.58663 1.59473 1.60252 1.60807 1.61688 1.62473 1.62830 1.63325 1.64834 1.65317 1.65662 1.65977 1.66866 1.67013 1.68035 1.68516 1.69633 1.70207 1.70688 1.71585 1.72182 1.72568 1.73160 1.74245 1.74961 1.75514 1.76767 1.77003 1.77939 1.78928 1.80092 1.80756 1.81419 1.81747 1.83324 1.84104 1.84393 1.84702 1.86140 1.86301 1.87005 1.87768 1.88773 1.89220 1.90117 1.90776 1.91785 1.91882 1.93156 1.94102 1.94399 1.95968 1.96190 1.97371 1.97598 1.97954 1.99140 2.00469 2.01415 2.01421 2.02888 2.03519 2.04167 2.04537 2.05398 2.06161 2.06889 2.07314 2.08442 2.08722 2.09511 2.10121 2.10650 2.11734 2.12528 2.13126 2.13232 2.13748 2.14332 2.15628 2.15953 2.17748 2.19057 2.19572 2.19969 2.20535 2.22850 2.24116 2.24331 2.24743 2.27083 2.27920 2.30384 2.30665 2.31125 2.32106 2.33714 2.34933 2.35225 2.37254 2.37568 2.38611 2.39201 2.41849 2.42848 2.43708 2.44494 2.45340 2.45718 2.46770 2.46950 2.49758 2.51739 2.52271 2.52762 2.54094 2.56940 2.58328 2.59292 2.61649 2.64070 2.65159 2.66009 2.66620 2.66943 2.67256 2.68366 2.68750 2.69856 2.71540 2.72290 2.72702 2.74674 2.75917 2.76736 2.77143 2.77780 2.79431 2.80167 2.81051 2.81843 2.81993 2.82671 2.83551 2.84298 2.85208 2.85311 2.86332 2.86862 2.87623 2.88094 2.88466 2.89497 2.90530 2.90789 2.91007 2.91484 2.91989 2.92307 2.92626 2.92889 2.93210 2.94189 2.94666 2.95241 2.95565 2.96813 2.97097 2.97303 2.97987 2.98651 2.98860 2.99430 3.00606 3.01535 3.02150 3.02780 3.03825 3.04174 3.05461 3.05889 3.06571 3.07054 3.08377 3.09312 3.10523 3.10816 3.11433 3.12144 3.12439 3.12838 3.13032 3.14189 3.14247 3.15398 3.15835 3.15933 3.16984 3.17360 3.17998 3.18960 3.19725 3.19858 3.21008 3.21985 3.22635 3.22938 3.23783 3.24053 3.24613 3.24981 3.26057 3.26592 3.26894 3.27358 3.28378 3.28695 3.28977 3.30006 3.30388 3.30722 3.31135 3.32391 3.32754 3.33108 3.33261 3.34179 3.34552 3.35261 3.35632 3.36371 3.37468 3.38318 3.38934 3.39469 3.39753 3.41758 3.41847 3.42575 3.43061 3.43952 3.44602 3.45345 3.45581 3.46019 3.47064 3.47790 3.48250 3.49250 3.51086 3.51935 3.52875 3.53567 3.53802 3.54463 3.55342 3.56179 3.56668 3.57370 3.58860 3.59068 3.59578 3.60350 3.61087 3.61477 3.63771 3.63880 3.64769 3.65285 3.67896 3.68726 3.69511 3.70175 3.70875 3.72819 3.73342 3.73838 3.74779 3.75655 3.75745 3.77763 3.78143 3.79318 3.81283 3.81732 3.82864 3.83060 3.83428 3.84093 3.84880 3.85993 3.86851 3.88142 3.89350 3.90221 3.90459 3.90939 3.91710 3.92765 3.95017 3.95805 3.97307 3.97564 3.98940 4.00632 4.01356 4.02832 4.03929 4.04805 4.06360 4.08198 4.08918 4.11404 4.13292 4.15499 4.16561 4.16983 4.18677 4.18948 4.20646 4.21728 4.22076 4.22939 4.23874 4.24540 4.26313 4.27458 4.27515 4.28376 4.28743 4.29981 4.30587 4.31462 4.31647 4.31805 4.33317 4.34118 4.34528 4.35693 4.36457 4.36783 4.37248 4.37955 4.39002 4.39277 4.39615 4.39878 4.40251 4.40825 4.41642 4.42162 4.43141 4.43951 4.44559 4.46157 4.47320 4.47913 4.47977 4.48731 4.48896 4.49946 4.50654 4.51642 4.52455 4.53059 4.53997 4.54731 4.56432 4.57248 4.57986 4.58797 4.59897 4.60288 4.60526 4.61063 4.61818 4.62828 4.63459 4.64306 4.64458 4.65131 4.65769 4.66607 4.67639 4.68481 4.70396 4.72546 4.73539 4.74212 4.76196 4.76314 4.77222 4.77968 4.78559 4.79862 4.80372 4.81711 4.82602 4.83887 4.85143 4.87479 4.88655 4.92761 4.94020 4.94504 4.96898 4.98191 5.00772 5.02366 5.03469 5.04259 5.05338 5.06412 5.10272 5.12028 5.21520 5.27558 5.31954 5.32758 5.42627 5.46115 5.47023 5.47170 5.50079 5.52502 5.64165 5.65699 5.70964 5.73351 5.79587 5.80283 5.81183 5.81386 5.81566 5.83074 5.83611 5.84888 5.85255 5.87195 5.89083 5.89884 5.91016 5.91895 5.93151 5.95496 5.99566 6.01483 6.08750 6.13022 6.15244 6.20195 6.23379 6.23964 6.45381 6.55596 6.60308 7.07423 7.09176 7.10995 7.14545 7.15198 7.17391 7.17512 7.18393 7.19892 7.20922 7.21980 7.23319 7.24090 7.26169 7.27176 7.27523 7.28638 7.29810 7.29921 7.30563 7.31112 7.32476 7.32729 7.33222 7.33660 7.34935 7.36672 7.37065 7.38319 7.40107 7.42664 7.43226 7.43555 7.47129 7.47335 7.47981 7.49390 7.50665 7.50784 7.52955 7.53240 7.54792 7.56195 7.58257 7.58679 7.59944 7.60579 7.61094 7.63686 7.65128 7.66579 7.67710 7.68353 7.70278 7.70857 7.73990 7.74973 7.79844 7.82085 7.84372 7.85627 7.87177 7.87252 7.88997 7.90349 7.93557 7.93883 7.94564 7.96545 7.97376 7.98290 7.98742 8.00192 8.01160 8.03245 8.03583 8.04309 8.05241 8.10255 8.13406 8.17116 8.19532 8.20119 8.21632 8.23631 8.24889 8.27486 8.30354 8.34401 8.36521 8.37140 8.42303 8.44518 8.45530 8.47026 8.48301 8.49449 8.55001 8.66042 8.69028 8.72802 8.74130 9.03594 9.32041 9.43774 10.48674 10.52713 11.11762 11.14618 11.22108 23.98123 24.10463 24.30868 24.38204 24.39505 24.40185 24.40966 24.43208 24.46986 24.73073 24.76010 24.85068 24.95631 25.11111 25.27899 25.43265 25.46285 25.69185 25.77308 25.81768 27.14959 35.87352 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 -0.638793 0.037179 0.426553 -0.099390 0.894272 -0.518462 -0.054320 -0.311503 -0.459671 -0.085005 -0.212861 -0.502029 -0.197723 -0.513347 -0.488397 -0.425271 -0.308535 -0.253895 -0.457264 0.118853 0.213144 0.242216 0.198779 0.175701 0.189652 0.184411 0.152816 0.161784 0.192320 0.180627 0.180139 0.159512 0.160128 0.153208 0.237063 0.153987 0.164000 0.192226 0.155386 0.167612 0.163519 0.163054 0.158463 0.156579 0.156699 0.157512 0.160593 0.318477 1.00000 14.4820 -3.8773 -3.1522 15.3199 -54.7574 -124.7242 -115.5652 -23.7459 -13.6867 -3.0216 43.5916 -26.3752 -17.2163 -23.7459 -13.6867 -3.0216 226.6655 -29.4388 -6.9572 38.4390 -61.3744 -54.5508 39.9870 -10.3287 -21.6288 4.9179 -4653.9789 -2235.2245 -1294.6633 -304.5950 -204.6111 -175.2648 -41.8645 -66.4768 -38.4846 -1240.6151 -1121.0405 -553.7276 37.8653 -42.2990 -57.3983 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Single Point terbinafine CONF2water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.7788463 RMSD=4.616e-09 Dipole=5.6296591,-1.8357285,-1.1248975 Quadrupole=30.944435,-18.6538992,-12.2905358,-20.3404063,-8.7428463,-1.0830466 PG=C01 [X(C21H26N1)] 0 3.2678497171 -1.1802324838 -0.7245534004 0 3.4593411844 -0.0131116368 0.2449020578 0 2.1785710967 0.5342373519 0.8090796814 0 1.2678358322 1.3010112082 0.0124174939 0 0.0093266209 1.6787421866 0.5866721231 0 -3.9023601515 -0.7035060637 -0.1839612203 0 2.3262965047 -2.2653033628 -0.2230692308 0 1.8623434982 0.2382390389 2.1179712384 0 1.5331588627 1.6870972139 -1.329622922 0 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