Gaussian 16 GINC-HAMILTON06 APULGAR Optimization piperalin CONF2 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 87 87 610 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22Cl2NO2)] C1[X(C16H22Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.08269999999976 1 1 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.6369,1.8414,-2.2904;4.6677,.6141,.4076;-1.83,1.7519,.7555;-1.4694,2.7904,-1.194;-2.3559,-1.1242,.099;-2.1742,-2.4688,.7762;-.7527,-2.9651,.5353;-2.0173,-1.2018,-1.3589;-.388,-3.0465,-.9368;-.6058,-1.6948,-1.5908;-3.7307,-.5574,.3043;-2.4654,-2.3839,2.264;-3.9299,.8751,-.1675;-3.2536,1.935,.6794;-1.0603,2.1921,-.2313;.364,1.8273,-.022;1.2416,2.0035,-1.0856;.8276,1.287,1.1751;2.5682,1.6313,-.9603;2.1557,.9245,1.3027;3.0275,1.0882,.2366;-2.8898,-3.1326,.2835;-.6709,-3.9459,1.0065;-.0512,-2.307,1.0613;-2.149,-.212,-1.7886;-2.7541,-1.8703,-1.8086;-1.0066,-3.8022,-1.4306;.65,-3.3631,-1.0485;.1091,-.9625,-1.2018;-.4497,-1.7416,-2.6699;-4.4138,-1.2284,-.2163;-3.951,-.6124,1.3674;-2.148,-3.3176,2.7279;-1.9022,-1.5765,2.7372;-3.521,-2.2603,2.497;-3.6989,1.004,-1.2249;-5.0036,1.0602,-.0826;-3.5905,1.8696,1.7133;-3.4916,2.9324,.3089;.8916,2.4209,-2.0204;.1709,1.1498,2.0225;2.5168,.5116,2.2345;-1.6843,-.4898,.543; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600349/Gau-1844881.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600349/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 piperalin CONF2 octanol 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 -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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 19 21 14 15 15 6 8 11 43 7 12 22 9 23 24 10 25 26 10 27 28 29 30 13 31 32 33 34 35 14 36 37 38 39 16 17 18 19 40 20 41 21 21 42 1.7191 1.7158 1.4372 1.3267 1.205 1.5164 1.4988 1.5012 1.0249 1.5248 1.5184 1.0934 1.5188 1.0911 1.0963 1.513 1.0871 1.0917 1.5172 1.0943 1.091 1.0949 1.0914 1.5213 1.09 1.087 1.0899 1.0923 1.088 1.5159 1.09 1.0928 1.0894 1.0903 1.4851 1.3901 1.3928 1.3835 1.0819 1.3826 1.0808 1.3923 1.3869 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 6 8 8 11 5 5 5 7 7 12 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 13 13 31 6 6 6 33 33 34 11 11 11 14 14 36 3 3 3 13 13 38 3 3 4 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 8 11 43 11 43 43 7 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 4 16 16 17 18 18 19 40 40 20 41 41 17 21 21 21 42 42 19 20 20 119.5342 111.1858 112.5487 106.0758 111.0678 107.7809 107.8857 109.2536 111.4057 104.9926 110.5952 109.9587 110.4888 113.2288 107.1126 108.9849 110.6317 110.0941 106.5268 112.1286 108.0562 106.2526 110.4344 111.5327 108.2396 109.6066 109.7893 110.0755 109.8518 110.5505 106.9308 110.9882 109.682 107.3927 110.426 111.5574 106.6533 115.6626 106.0337 107.4698 110.4594 108.9341 107.9897 108.2613 111.5318 113.7206 107.3792 106.774 108.8752 115.257 112.6124 105.312 111.3906 106.0521 105.2776 112.4838 104.3787 110.5395 110.5023 110.6333 108.0505 124.1974 111.724 124.0617 117.8092 122.3842 119.7794 120.1279 120.3774 119.4908 120.0483 121.3918 118.5574 119.5434 120.5136 119.9428 120.1323 120.0322 119.8355 120.5832 119.4525 119.9642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 15 14 14 8 8 8 11 11 11 43 43 43 6 6 6 11 11 11 43 43 43 6 6 6 8 8 8 43 43 43 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 11 11 11 36 36 36 37 37 37 3 3 4 4 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 1 1 17 17 18 18 42 42 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 38 39 4 16 7 12 22 7 12 22 7 12 22 10 25 26 10 25 26 10 25 26 13 31 32 13 31 32 13 31 32 9 23 24 9 23 24 9 23 24 33 34 35 33 34 35 33 34 35 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 14 36 37 14 36 37 14 36 37 3 38 39 3 38 39 3 38 39 17 18 17 18 19 40 19 40 20 41 20 41 1 21 1 21 21 42 21 42 2 20 2 20 2 19 2 19 81.9051 -158.2656 -42.3122 2.6481 -175.903 55.3644 177.8531 -62.5304 -179.2995 -56.8108 62.8057 -61.5422 60.9465 -179.437 -57.1597 -179.0966 64.9305 176.6809 54.744 -61.2288 58.7006 -63.2363 -179.2091 171.3832 -65.8264 49.4718 -63.2165 59.574 174.8721 54.7003 177.4908 -67.2111 -55.8808 -178.1126 67.0097 -178.8535 58.9147 -55.9631 58.8512 -63.3805 -178.2583 -169.8444 -51.919 71.6703 -48.1309 69.7945 -166.6162 73.8535 -168.2211 -44.6319 55.6807 -65.0687 177.4788 175.9289 55.1795 -62.273 -66.5937 172.6568 55.2044 56.6395 -65.651 178.8186 177.2082 54.9176 -60.6127 -62.3888 175.3206 59.7903 -54.5451 67.312 -174.2676 66.1665 -171.9764 -53.5561 -176.058 -54.2009 64.2194 -71.9207 57.3778 171.5816 167.661 -63.0405 51.1633 49.2055 178.504 -67.2922 59.09 -57.1221 -176.7446 -70.8054 172.9825 53.36 175.1671 58.955 -60.6675 168.3498 -9.7457 -10.2037 171.7008 -177.513 1.7625 0.634 179.9095 177.9 -2.6871 -0.1591 179.2538 179.394 -0.4615 0.1121 -179.7433 -0.4879 179.568 -179.9173 0.1386 -0.1442 179.96 179.7098 -0.186 -179.2356 0.6614 0.7087 -179.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 631 A 610 A 966 631 2070.1660600708 43 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= 610 RedAO= T EigKep= 1.85D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 9.86D-07 NBFU= 608 Berny optimization. local minimum Step number 22 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00420 0.00638 0.00661 0.00696 0.00831 0.01003 0.01736 0.01880 0.02097 0.02188 0.02211 0.02242 0.02247 0.02257 0.02277 0.02298 0.02307 0.02458 0.02503 0.03544 0.03627 0.03865 0.03927 0.04311 0.04581 0.04681 0.04788 0.04891 0.04930 0.05013 0.05120 0.05355 0.05425 0.05693 0.05738 0.05863 0.05934 0.06146 0.06502 0.07025 0.07536 0.07926 0.08061 0.08367 0.08455 0.08582 0.08841 0.09030 0.10676 0.11128 0.11694 0.12227 0.12712 0.13600 0.14749 0.15403 0.15863 0.15943 0.16002 0.16009 0.16055 0.16301 0.16806 0.17902 0.19477 0.20691 0.21851 0.22986 0.24278 0.24563 0.24888 0.25036 0.25600 0.26030 0.28059 0.28189 0.28563 0.29081 0.29780 0.30045 0.30459 0.30681 0.31225 0.31551 0.32339 0.33434 0.33890 0.34090 0.34141 0.34323 0.34407 0.34477 0.34585 0.34606 0.34659 0.34684 0.34708 0.34799 0.34818 0.34837 0.34920 0.34966 0.35076 0.35401 0.35604 0.35765 0.35828 0.35851 0.36245 0.38052 0.38725 0.43175 0.43718 0.44004 0.47341 0.47764 0.48097 0.48826 0.49439 0.60929 1.01057 1.56441 -2.14152940e-07 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 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 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 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0.00043 -0.00002 -0.00010 -0.00006 0.00005 -0.00003 0.00001 0.00012 0.00003 0.00008 0.00007 0.00006 0.00005 0.00002 0.00000 -0.00001 -0.00006 -0.00008 -0.00009 -0.00013 -0.00012 -0.00008 -0.00008 -0.00008 -0.00003 -0.00008 -0.00007 -0.00003 -0.00016 -0.00028 -0.00017 0.00025 0.00012 0.00023 0.00002 -0.00010 0.00001 0.00022 0.00028 0.00032 0.00022 0.00029 0.00032 0.00016 0.00023 0.00026 -0.00028 -0.00007 -0.00006 -0.00027 -0.00005 -0.00004 -0.00032 -0.00010 -0.00009 0.00010 0.00019 0.00034 0.00000 0.00010 0.00025 -0.00002 0.00007 0.00023 -0.00024 -0.00010 -0.00054 -0.00040 0.00017 0.00021 0.00003 0.00007 -0.00023 -0.00017 -0.00009 -0.00002 0.00014 0.00007 0.00010 0.00002 0.00005 0.00002 -0.00002 -0.00005 -0.00016 -0.00018 -0.00008 -0.00010 0.00002 0.00004 0.00005 0.00008 3.30846 3.30230 2.76069 2.54670 2.29183 2.90247 2.86561 2.87083 1.93894 2.89616 2.88455 2.06555 2.88679 2.06476 2.07324 2.87486 2.05580 2.06304 2.88439 2.07115 2.06552 2.06784 2.06597 2.88871 2.06046 2.05329 2.06344 2.06853 2.05947 2.87572 2.06200 2.06842 2.05977 2.05826 2.80990 2.63651 2.64369 2.62493 2.04545 2.62096 2.04392 2.64693 2.63510 2.04560 2.06213 1.94924 1.96723 1.86057 1.93441 1.87655 1.87018 1.90689 1.93806 1.82608 1.93496 1.92045 1.93444 1.98052 1.86728 1.89665 1.93171 1.91891 1.86444 1.96111 1.87394 1.84599 1.93779 1.94318 1.89775 1.91378 1.91451 1.91958 1.91713 1.92743 1.87103 1.93838 1.91797 1.87368 1.91921 1.94639 1.86636 2.00404 1.84999 1.86960 1.93932 1.90156 1.89544 1.88904 1.93756 1.97976 1.87958 1.87200 1.90216 1.99566 1.95926 1.85208 1.92191 1.87039 1.85543 1.92745 1.81419 1.90899 1.94962 1.94628 1.91267 2.15837 1.94700 2.17688 2.05299 2.13429 2.09381 2.09586 2.09323 2.09384 2.09389 2.10340 2.08590 2.06890 2.12223 2.09201 2.09674 2.10217 2.08424 2.12030 2.06915 2.09372 1.44624 -2.74351 -0.70201 0.11408 -2.98302 0.93853 3.07814 -1.11726 3.12972 -1.01386 1.07392 -1.10642 1.03319 3.12097 -0.96984 -3.10539 1.15365 3.10415 0.96860 -1.05555 1.06543 -1.07012 -3.09427 2.89700 -1.23841 0.78299 -1.18699 0.96079 2.98219 0.85564 3.00342 -1.25836 -0.96690 -3.10248 1.17351 -3.10836 1.03925 -0.96795 1.02865 -1.10692 -3.11412 -2.95079 -0.89149 1.25728 -0.82751 1.23180 -2.90262 1.31055 -2.91332 -0.76456 0.98426 -1.12247 3.10698 3.08373 0.97700 -1.07674 -1.14380 3.03265 0.97891 0.97784 -1.14965 3.10980 3.07683 0.94934 -1.07439 -1.08924 3.06645 1.04272 -0.96115 1.16562 -3.05027 1.14399 -3.01242 -0.94513 -3.07914 -0.95237 1.11492 -1.17433 1.03132 3.05114 3.00971 -1.06783 0.95199 0.92210 3.12774 -1.13563 1.08001 -0.92989 -3.07678 -1.14491 3.12838 0.98149 3.12726 1.11736 -1.02953 2.84511 -0.22699 -0.25142 2.95966 -3.04948 0.06739 0.02430 3.14118 3.05796 -0.08173 -0.01256 3.13093 3.11767 -0.01313 0.00081 -3.12999 -0.01032 3.13926 3.12938 -0.00422 -0.00366 -3.14020 3.12680 -0.00974 -3.11520 0.02150 0.01849 -3.12801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000020 0.001462 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.070163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 19 21 14 15 15 6 8 11 43 7 12 22 9 23 24 10 25 26 10 27 28 29 30 13 31 32 33 34 35 14 36 37 38 39 16 17 18 19 40 20 41 21 21 42 1.7508 1.7475 1.4609 1.3477 1.2128 1.5359 1.5164 1.5192 1.026 1.5325 1.5264 1.093 1.5276 1.0926 1.0971 1.5213 1.0879 1.0917 1.5263 1.096 1.093 1.0942 1.0933 1.5286 1.0903 1.0865 1.0919 1.0946 1.0898 1.5217 1.0912 1.0946 1.09 1.0892 1.4869 1.3952 1.399 1.389 1.0824 1.3869 1.0816 1.4006 1.3944 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 14 6 6 6 8 8 11 5 5 5 7 7 12 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 13 13 31 6 6 6 33 33 34 11 11 11 14 14 36 3 3 3 13 13 38 3 3 4 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 8 11 43 11 43 43 7 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 4 16 16 17 18 18 19 40 40 20 41 41 17 21 21 21 42 42 19 20 20 118.1504 111.6825 112.7195 106.6081 110.8288 107.5196 107.1473 109.2583 111.0451 104.6182 110.8644 110.0367 110.8371 113.473 106.9885 108.6724 110.6754 109.9468 106.8251 112.3598 107.3519 105.7738 111.0276 111.343 108.7395 109.6508 109.6931 109.9819 109.8439 110.4325 107.2049 111.0573 109.893 107.3609 109.958 111.5187 106.9361 114.8288 105.9974 107.1157 111.1088 108.9564 108.5984 108.2332 111.0141 113.4289 107.6929 107.2585 108.9877 114.346 112.2591 106.1153 110.1057 107.1752 106.3079 110.4284 103.9503 109.3727 111.7114 111.5078 109.5941 123.6654 111.552 124.7285 117.6282 122.2858 119.9669 120.079 119.9339 119.9719 119.9721 120.5143 119.5135 118.5403 121.5899 119.8668 120.1297 120.4498 119.4189 121.4795 118.5539 119.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 15 15 15 14 14 8 8 8 11 11 11 43 43 43 6 6 6 11 11 11 43 43 43 6 6 6 8 8 8 43 43 43 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 11 11 11 36 36 36 37 37 37 3 3 4 4 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 1 1 17 17 18 18 42 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 14 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 38 39 4 16 7 12 22 7 12 22 7 12 22 10 25 26 10 25 26 10 25 26 13 31 32 13 31 32 13 31 32 9 23 24 9 23 24 9 23 24 33 34 35 33 34 35 33 34 35 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 14 36 37 14 36 37 14 36 37 3 38 39 3 38 39 3 38 39 17 18 17 18 19 40 19 40 20 41 20 41 1 21 1 21 21 42 21 42 2 20 2 20 2 19 2 82.8467 -157.2011 -40.2243 6.5125 -170.9211 53.7713 176.3639 -64.0164 179.3144 -58.093 61.5267 -63.3996 59.193 178.8127 -55.5688 -177.914 66.1086 177.8509 55.5057 -60.4717 61.0504 -61.2947 -177.2721 165.9742 -70.9702 44.8432 -68.0218 55.0338 170.8471 49.0075 172.0631 -72.1235 -55.3983 -177.753 67.2406 -178.0989 59.5464 -55.46 58.9308 -63.4239 -178.4303 -169.0721 -51.0816 72.0341 -47.4137 70.5769 -166.3075 75.0927 -166.9167 -43.8011 56.4015 -64.3055 178.0211 176.6893 55.9823 -61.691 -65.5307 173.7623 56.0889 56.0355 -65.8541 178.1884 176.2755 54.3859 -61.5716 -62.4097 175.7007 59.7432 -55.0826 66.7691 -174.7856 65.533 -172.6153 -54.17 -176.4314 -54.5797 63.8656 -67.2681 59.0939 174.8203 172.4591 -61.1788 54.5476 52.8503 179.2124 -65.0612 61.8744 -53.2895 -176.3065 -65.5986 179.2376 56.2206 179.1799 64.0161 -59.0009 163.0267 -13.0001 -14.3744 169.5988 -174.732 3.8492 1.391 179.9721 175.2216 -4.6732 -0.7149 179.3903 178.6215 -0.756 0.0408 -179.3366 -0.5945 179.8654 179.3014 -0.2387 -0.2007 -179.9101 179.1573 -0.5521 -178.4888 1.2291 1.0561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0544697125 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.6369,1.8414,-2.2904;4.6677,.6141,.4076;-1.8301,1.7519,.7555;-1.4694,2.7904,-1.194;-2.3559,-1.1242,.099;-2.1742,-2.4688,.7762;-.7527,-2.9651,.5353;-2.0173,-1.2018,-1.3589;-.388,-3.0465,-.9368;-.6058,-1.6948,-1.5908;-3.7307,-.5574,.3043;-2.4654,-2.3839,2.264;-3.9299,.8751,-.1675;-3.2536,1.935,.6794;-1.0603,2.1921,-.2313;.364,1.8273,-.022;1.2416,2.0035,-1.0856;.8276,1.287,1.1751;2.5682,1.6313,-.9603;2.1557,.9245,1.3027;3.0275,1.0882,.2366;-2.8898,-3.1326,.2835;-.6709,-3.9459,1.0065;-.0512,-2.307,1.0613;-2.1489,-.212,-1.7886;-2.7541,-1.8703,-1.8086;-1.0066,-3.8022,-1.4306;.65,-3.3631,-1.0485;.1091,-.9625,-1.2018;-.4497,-1.7416,-2.6699;-4.4138,-1.2284,-.2163;-3.951,-.6124,1.3674;-2.148,-3.3176,2.7279;-1.9022,-1.5765,2.7372;-3.521,-2.2603,2.497;-3.6989,1.004,-1.2249;-5.0036,1.0602,-.0826;-3.5905,1.8695,1.7133;-3.4917,2.9324,.3089;.8916,2.4209,-2.0204;.1709,1.1498,2.0225;2.5169,.5116,2.2345;-1.6843,-.4898,.543; 0.000000 3.138188 0.000000 6.258812 6.605773 0.000000 5.308105 6.705580 2.238152 0.000000 7.100497 7.242069 2.996538 4.216847 0.000000 7.858146 7.513457 4.234737 5.660172 1.516413 0.000000 7.096159 6.496756 4.843456 6.052257 2.479815 1.524810 0.000000 6.488317 7.148946 3.637359 4.033009 1.498784 2.487689 2.880369 0.000000 6.474772 6.384927 5.288445 5.941731 2.939516 2.541415 1.518848 2.497087 0.000000 5.567275 6.093806 4.345529 4.584783 2.498765 2.943029 2.481005 1.512979 1.517216 0.000000 8.171116 8.480315 3.024648 4.308812 1.501176 2.509761 3.836538 2.473350 4.348534 3.827540 0.000000 8.708192 7.957060 4.447848 6.302582 2.507133 1.518393 2.501881 3.837119 3.872971 4.334955 2.962666 0.000000 7.918075 8.620743 2.455605 3.282712 2.558459 3.892892 5.033451 3.064503 5.339996 4.436188 1.521251 4.321765 0.000000 7.503721 8.035212 1.437246 2.724804 3.240550 4.535162 5.503261 3.939871 5.969785 5.033842 2.565160 4.667402 1.515896 0.000000 5.140630 5.975637 1.326712 1.205017 3.575660 4.896912 5.222926 3.702159 5.328422 4.142794 3.870037 5.398149 3.158001 2.388669 0.000000 3.982072 4.491983 2.329028 2.379570 4.015485 5.053384 4.952290 4.078456 5.015591 3.975804 4.749732 5.564681 4.400646 3.686534 1.485132 0.000000 2.686050 3.987247 3.590035 2.824953 4.912007 5.927536 5.593895 4.579216 5.308449 4.164805 5.763123 6.649103 5.372210 4.829744 2.462578 1.390104 0.000000 4.495426 3.973417 2.730444 3.626139 4.136014 4.824572 4.581205 4.550749 4.971637 4.312330 4.993809 5.050248 4.960451 4.161914 2.522182 1.392834 2.407412 0.000000 1.719100 2.704384 4.722643 4.207146 5.741237 6.505160 5.864512 5.404865 5.533652 4.640597 6.787168 7.201027 6.589818 6.055876 3.743268 2.403561 1.383502 2.776353 0.000000 3.993083 2.684703 4.107313 4.780782 5.099046 5.526300 4.916991 5.386959 5.220577 4.781086 6.151590 5.764016 6.260835 5.538000 3.781864 2.404151 2.775553 1.382559 2.406399 0.000000 2.706373 1.715850 4.930090 5.016588 5.821898 6.324659 5.550527 5.765414 5.489792 4.928018 6.955977 6.807147 6.972386 6.353343 4.260039 2.776215 2.403243 2.399977 1.392319 1.386851 0.000000 8.600148 8.436158 5.020347 6.267551 2.086322 1.093351 2.158381 2.680784 2.784888 3.285806 2.709137 2.159424 4.164950 5.096019 5.653688 5.939827 6.732179 5.843562 7.350623 6.554068 7.268532 0.000000 7.932139 7.046479 5.819893 7.131409 3.409481 2.120093 1.091148 3.864935 2.159960 3.437591 4.619255 2.691009 5.936426 6.431317 6.273635 5.954744 6.590115 5.445874 6.742795 5.639000 6.293866 2.471360 0.000000 6.484235 5.588255 4.442072 5.751585 2.763389 2.148137 1.096280 3.308220 2.157047 2.777726 4.143975 2.698218 5.165220 5.328693 4.788607 4.294030 4.986086 3.701670 5.143811 3.920651 4.656828 3.056789 1.752994 0.000000 6.159851 7.209195 3.229702 3.135210 2.106677 3.416427 3.863906 1.087078 3.443941 2.149257 2.646014 4.608741 2.642234 3.452588 3.064274 3.687086 4.110768 4.459879 5.131819 5.420105 5.708567 3.656810 4.892752 4.112347 0.000000 7.406294 8.134304 4.533028 4.873387 2.086656 2.715773 3.270791 1.091733 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4.500063 3.710579 5.352061 7.329367 6.666873 5.814197 4.888133 6.558771 6.913356 7.859716 6.358800 6.808273 4.953611 2.468355 0.000000 6.437507 6.314109 2.096690 3.773618 1.026027 2.076708 2.690117 2.070986 3.272989 2.717254 2.068783 2.685745 2.677842 2.771004 2.832559 3.073924 4.142036 2.979123 4.911393 3.986074 4.843722 2.931877 3.675642 2.541289 2.383482 2.935585 3.947077 4.086580 2.593103 3.700243 2.932409 2.449580 3.617907 2.447404 3.213661 3.010329 3.684683 3.071303 3.760229 4.667871 2.676561 4.437986 0.000000 C16H22Cl2NO2(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 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:4.1871,-.8395,1.3367;4.2146,1.5278,-.8609;-1.5525,-1.7476,-1.0486;-.4725,-3.2257,.2735;-2.5449,.5576,.384;-2.8906,2.004,-.0001;-1.608,2.8427,-.0176;-1.7669,.4939,1.6841;-.8304,2.7929,1.2963;-.5052,1.3431,1.6457;-3.7675,-.3423,.4415;-3.5943,2.0585,-1.3535;-3.4612,-1.8393,.4846;-2.8394,-2.3893,-.7908;-.465,-2.2252,-.4118;.7145,-1.3412,-.6073;1.7921,-1.498,.2648;.7355,-.3249,-1.5685;2.8732,-.6283,.199;1.821,.5351,-1.6438;2.8866,.3968,-.7551;-3.5535,2.3502,.797;-1.9005,3.8685,-.2542;-.9726,2.4955,-.8419;-1.5284,-.5514,1.8685;-2.4545,.8387,2.4587;-1.4285,3.2433,2.0967;.0877,3.3796,1.2095;.1984,.9318,.9156;-.0289,1.2641,2.6265;-4.3288,-.0309,1.3229;-4.3633,-.1292,-.4418;-3.6427,3.1019,-1.6717;-3.0307,1.5054,-2.1115;-4.6163,1.6811,-1.326;-2.8509,-2.1117,1.3471;-4.4239,-2.3428,.618;-3.4363,-2.1433,-1.669;-2.7003,-3.4681,-.7342;1.7751,-2.2843,1.0085;-.0907,-.2015,-2.2554;1.8463,1.3228,-2.3859;-1.9366,.1945,-.3581; 0.3797116 0.1727214 0.1429263 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= 626 626 626 626 626 MxSgAt= 43 MxSgA2= 43. 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= 610 RedAO= T EigKep= 1.05D-06 NBF= 610 NBsUse= 609 1.00D-06 EigRej= 5.79D-07 NBFU= 609 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= 627 627 627 627 627 MxSgAt= 43 MxSgA2= 43. 1 -6.23820862e+00 1.48217167e+00 -5.73608455e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 8 7 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 0.007221872 0.003089168 -0.014119423 0.014762204 -0.005207797 0.004494955 0.000174260 -0.007753607 0.011587975 -0.007187807 0.007924306 -0.012604360 0.002152414 0.003564731 0.002413678 -0.000695103 -0.006173951 0.003133873 0.002443357 -0.002639397 0.002065861 -0.000526110 0.002707625 -0.008654242 0.002991989 -0.003006713 -0.001446876 0.002164758 0.001974635 -0.002792822 -0.007151144 0.000298392 0.002679646 -0.001523651 -0.001101358 0.003864230 -0.003620968 0.000612815 -0.003276894 -0.010903632 0.003879300 0.001581702 0.012108955 -0.001663240 0.000076697 -0.002291116 -0.000017897 -0.000760163 -0.001364579 0.001703085 -0.004668728 -0.001444042 -0.002107663 0.004569710 -0.005168870 0.000342949 0.003726042 -0.000563628 -0.001549564 0.005029561 -0.005345069 0.000781527 0.001054504 -0.000044851 0.000217941 -0.000238079 0.000034349 -0.000905898 0.000471086 0.000135020 0.000887490 0.000351732 -0.000019335 0.000748136 0.001010793 -0.000153756 -0.000313272 0.000445716 -0.001072011 -0.000643722 -0.000542400 0.001425999 -0.000484122 -0.000133936 0.000426537 0.000942740 0.000792978 0.000357438 -0.000027451 -0.001277554 0.000186424 -0.000674681 -0.000553790 0.000478963 0.000349190 0.000126806 0.000611210 -0.001350129 0.000460594 0.000839879 0.001589937 0.000008168 -0.001351615 0.000608600 -0.000184022 0.001710999 0.000284825 0.000036933 -0.001621109 0.000497946 0.000153499 0.001001950 -0.000720578 0.001242459 0.002239976 0.000559805 -0.001178954 -0.001004032 0.000275189 0.000200619 -0.001797964 0.000603501 -0.000489519 0.000924583 -0.000537766 0.000547925 0.000457256 0.002434972 0.000794018 0.014762204 0.003732412 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1748.77708690296 -1748.77711988098 -0.000032978016 -1748.77711952421 0.000000356767 -1748.77712043753 -0.000000913325 -1748.77712045138 -0.000000013845 -1748.77712045816 -0.000000006786 -1748.77712045859 -0.000000000422 -1748.77712045869 -0.000000000100 -1748.77712045875 -0.000000000067 -1748.77712046 9 1.742845496311e+03 -8.260053943367e+03 2.683351449272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769118 LenY= 1414370326 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) PT182563S 2024-12-24T01:05:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N 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 0.546464 0.518826 0.009465 -0.311870 0.132653 -0.019473 -0.164456 -0.208821 -0.627099 -0.289196 -0.243374 -0.648893 -0.346738 -0.269637 -0.455800 0.604945 -0.386911 -0.360554 -0.377795 -0.616890 0.013327 0.222668 0.185800 0.180999 0.208332 0.229984 0.173257 0.182253 0.200446 0.191661 0.224092 0.206182 0.180340 0.190724 0.180672 0.207369 0.206587 0.205347 0.209533 0.190716 0.177980 0.190398 0.356487 1.00000 -101.58041 -101.57810 -19.19618 -19.14092 -14.43666 -10.33535 -10.27527 -10.27185 -10.24666 -10.24383 -10.23759 -10.23227 -10.22340 -10.21813 -10.21406 -10.21322 -10.19810 -10.18527 -10.18439 -10.18042 -10.17779 -9.49501 -9.49268 -7.25974 -7.25746 -7.24994 -7.24921 -7.24752 -7.24694 -1.13676 -1.05158 -1.01645 -0.94074 -0.88255 -0.87237 -0.84035 -0.81207 -0.81086 -0.78556 -0.77065 -0.73482 -0.72247 -0.68400 -0.66655 -0.64686 -0.64478 -0.63720 -0.60929 -0.58050 -0.56353 -0.53676 -0.52899 -0.52494 -0.51301 -0.50363 -0.49915 -0.49611 -0.48275 -0.47931 -0.47050 -0.46353 -0.46206 -0.45447 -0.44164 -0.43427 -0.43110 -0.41744 -0.41559 -0.40410 -0.40193 -0.40025 -0.39694 -0.39577 -0.38609 -0.37343 -0.37075 -0.36717 -0.36085 -0.35050 -0.34332 -0.34085 -0.33814 -0.33350 -0.33193 -0.31484 -0.28712 -0.27620 -0.08486 -0.05167 -0.02740 -0.00879 -0.00090 0.00125 0.00361 0.01000 0.01597 0.02066 0.02412 0.02547 0.02771 0.02858 0.04053 0.04387 0.04619 0.04767 0.05101 0.05198 0.05557 0.06395 0.06440 0.06885 0.07282 0.07662 0.07793 0.07867 0.08403 0.08826 0.09013 0.09325 0.09845 0.10332 0.10590 0.10835 0.11113 0.11371 0.11547 0.11845 0.12238 0.12612 0.12756 0.13106 0.13152 0.13562 0.14131 0.14194 0.14568 0.14707 0.14862 0.15373 0.15538 0.15771 0.16177 0.16353 0.16781 0.16857 0.17249 0.17521 0.17607 0.18051 0.18433 0.18492 0.18723 0.18919 0.19116 0.19382 0.19488 0.19917 0.20177 0.20404 0.20985 0.21367 0.21588 0.21878 0.21960 0.22159 0.22492 0.22744 0.22906 0.22994 0.23688 0.23891 0.24031 0.24528 0.24634 0.24834 0.25177 0.25615 0.25835 0.26021 0.26295 0.26946 0.27076 0.27271 0.27474 0.27871 0.28052 0.28403 0.28858 0.29028 0.29265 0.29541 0.30051 0.30390 0.30870 0.31007 0.31556 0.32110 0.32384 0.33097 0.33308 0.33859 0.34649 0.34885 0.35151 0.36060 0.37419 0.37502 0.38061 0.38180 0.38451 0.39337 0.40727 0.41850 0.42064 0.42860 0.43247 0.43684 0.44662 0.44897 0.45373 0.45875 0.46916 0.47614 0.47931 0.48463 0.49304 0.49661 0.50472 0.51115 0.51565 0.52438 0.52816 0.53851 0.55465 0.55730 0.56349 0.57470 0.57879 0.58155 0.58695 0.58870 0.59608 0.60173 0.60537 0.61114 0.61755 0.62074 0.62717 0.62927 0.63246 0.63806 0.63993 0.64394 0.65136 0.65697 0.65923 0.66207 0.67377 0.67740 0.67982 0.68525 0.68958 0.69730 0.69888 0.70310 0.70901 0.71100 0.71428 0.72192 0.72231 0.73169 0.73621 0.74429 0.74724 0.74779 0.75710 0.76182 0.76820 0.76989 0.77383 0.78249 0.79189 0.79347 0.79961 0.81429 0.82807 0.83597 0.84056 0.84333 0.84859 0.85084 0.85586 0.86658 0.87099 0.88417 0.89033 0.89247 0.90092 0.90877 0.91258 0.92141 0.92595 0.93489 0.94045 0.94810 0.95596 0.96283 0.96778 0.96984 0.98385 0.98983 0.99716 1.00842 1.01341 1.02872 1.04608 1.05332 1.07392 1.07909 1.08202 1.08849 1.09591 1.11659 1.13412 1.13972 1.14449 1.16030 1.16903 1.17964 1.19222 1.20154 1.22270 1.22662 1.23213 1.24360 1.24683 1.24975 1.25776 1.27496 1.28462 1.30339 1.30757 1.31820 1.32324 1.34378 1.36479 1.37698 1.39282 1.41130 1.42189 1.43650 1.45737 1.46181 1.47941 1.48689 1.49272 1.50309 1.51901 1.52404 1.53095 1.53169 1.54734 1.54958 1.55210 1.55978 1.57129 1.58080 1.58262 1.58918 1.59510 1.59925 1.60496 1.60853 1.61293 1.62242 1.62703 1.63380 1.63744 1.64670 1.65184 1.66043 1.66549 1.66789 1.67719 1.68628 1.69326 1.70044 1.70239 1.71467 1.72131 1.73059 1.73389 1.74309 1.74891 1.76071 1.76510 1.77213 1.78269 1.79839 1.80595 1.80792 1.81841 1.83236 1.84025 1.84372 1.85611 1.86170 1.88155 1.88953 1.89042 1.90288 1.91156 1.91532 1.92724 1.93653 1.94158 1.94804 1.95663 1.96500 1.97818 1.99880 2.00367 2.01061 2.02708 2.03714 2.06129 2.06941 2.07919 2.09507 2.11741 2.12589 2.13638 2.14680 2.15348 2.16769 2.18869 2.19451 2.19994 2.21971 2.23511 2.24838 2.25544 2.25881 2.27047 2.27522 2.28989 2.29396 2.30307 2.30990 2.31449 2.31837 2.33870 2.34174 2.37371 2.38507 2.40559 2.41726 2.41923 2.42562 2.44562 2.47669 2.48331 2.48769 2.49258 2.50215 2.51109 2.52105 2.52721 2.53723 2.54341 2.54892 2.56000 2.56540 2.58063 2.58899 2.61075 2.61290 2.62525 2.64583 2.65774 2.66785 2.68438 2.68919 2.69586 2.69922 2.71820 2.72450 2.72711 2.74087 2.74325 2.74711 2.75901 2.77366 2.77658 2.79046 2.79437 2.79719 2.80824 2.81746 2.82598 2.83131 2.83627 2.84413 2.85743 2.87117 2.87989 2.88334 2.89389 2.90727 2.90876 2.91806 2.93705 2.94700 2.96019 2.98093 3.00120 3.00594 3.02012 3.02789 3.04426 3.08518 3.09202 3.11613 3.12678 3.14685 3.15701 3.17893 3.19776 3.20555 3.22835 3.24083 3.25486 3.28537 3.31757 3.34910 3.35939 3.36291 3.38234 3.42628 3.44805 3.52568 3.53692 3.57540 3.59549 3.62252 3.66310 3.69967 3.76445 3.77577 3.79485 3.80330 3.80951 3.81821 3.83713 3.84595 3.85906 3.86658 3.88211 4.00847 4.06318 4.06866 4.09840 4.11807 4.13863 4.14905 4.17355 4.27416 4.28751 4.32427 4.34392 4.67882 4.71456 4.72857 4.81200 5.08555 5.13863 5.21731 5.40444 5.64748 5.88537 9.75949 9.79129 23.52057 23.79892 23.82799 23.85392 23.86474 23.88733 23.89677 23.90765 23.92676 23.94544 23.94871 23.97629 23.98059 23.99463 24.06138 24.13785 25.83410 25.90416 26.09537 26.19357 26.59421 26.79782 35.48207 49.90452 50.02229 215.75236 215.78725 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 Cl Cl O O N 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 0.535025 0.509673 -0.033352 -0.289917 0.141611 -0.074663 -0.162144 -0.274050 -0.685130 -0.137302 -0.253645 -0.639333 -0.277346 -0.320661 -0.355425 0.247118 -0.131485 -0.637827 -0.169570 -0.939796 0.449455 0.220230 0.185942 0.184226 0.210374 0.229180 0.172950 0.179473 0.189534 0.188199 0.221305 0.202763 0.181873 0.191798 0.180638 0.205468 0.207000 0.209040 0.213330 0.192748 0.181460 0.195873 0.355364 1.00000 -6.01672710e+00 1.75920943e+00 -1.19668082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.2930 4.4715 -0.3042 15.9362 -98.8628 -133.5877 -127.2713 -1.9867 -3.2770 2.0485 21.0445 -13.6804 -7.3640 -1.9867 -3.2770 2.0485 -222.5518 54.2371 6.8226 -46.4638 -10.4087 5.8893 -20.2802 6.2810 -10.6248 -8.3126 -5929.7343 -2683.3577 -1058.0047 88.8030 13.9310 8.0381 29.7554 -1.7131 -8.5071 -1343.4392 -1199.5466 -603.4655 -3.1619 25.5627 5.6958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1748.7771205 7.523E-9 1.948E-5 12.2917433,-6.2476117,-6.0441316,8.6039286,-3.3674082,0.9256733 C01 [X(C16H22Cl2N1O2)] -5.0635459 -3.215202 1.8256839 0.000005109 -0.000004915 0.000009131 -0.000005974 -0.000028331 0.000015957 0.000018545 0.000012314 0.000013391 0.000005903 0.000045838 -0.000013089 -0.000027881 0.000009913 -0.000010348 -0.000027632 0.000034890 -0.000015440 -0.000013465 -0.000025564 -0.000010412 0.000016984 0.000070295 0.000010390 0.000003649 -0.000010947 -0.000002412 -0.000010453 -0.000004362 -0.000003255 -0.000000106 -0.000016737 -0.000002039 -0.000022726 0.000001320 -0.000007113 0.000038047 -0.000001874 -0.000001585 0.000002655 0.000016898 -0.000021394 -0.000018702 -0.000045533 0.000025411 0.000035518 0.000011194 0.000025581 -0.000016276 -0.000001489 0.000014287 0.000003928 0.000001695 0.000019473 0.000026870 0.000011381 -0.000068630 -0.000020813 -0.000020921 0.000025823 0.000080843 -0.000058640 0.000025355 -0.000017128 -0.000016849 -0.000007440 -0.000018560 -0.000001205 -0.000001783 -0.000003138 0.000003564 0.000005112 0.000005701 -0.000024454 -0.000028575 -0.000010906 0.000001786 -0.000006800 -0.000012695 -0.000006951 -0.000010926 -0.000003419 -0.000014701 -0.000007172 0.000001162 -0.000004113 -0.000006064 -0.000009327 0.000004933 -0.000009331 -0.000004489 0.000004379 -0.000009241 -0.000010081 0.000020432 0.000007804 -0.000016232 -0.000003939 -0.000003096 -0.000004519 0.000006993 0.000002340 -0.000019701 0.000010067 0.000002315 0.000003104 0.000000006 -0.000018654 0.000000861 0.000025164 0.000004634 0.000010786 0.000010063 0.000009665 0.000007836 0.000019161 0.000014156 0.000019233 -0.000001596 0.000005489 0.000000400 -0.000008076 0.000009330 -0.000003264 -0.000018011 0.000011226 0.000010353 -0.000003074 0.000007928 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.3822,1.7852,-2.5973;4.5007,.1451,-.049;-1.8928,1.696,.8121;-1.556,3.026,-.9814;-2.3307,-1.0746,.1165;-2.1403,-2.4153,.8413;-.6745,-2.8477,.7276;-1.8306,-1.135,-1.3139;-.1728,-2.9248,-.7132;-.3777,-1.5776,-1.4008;-3.766,-.5791,.1665;-2.5651,-2.3129,2.3038;-3.9542,.8841,-.2336;-3.3396,1.8835,.7355;-1.1261,2.2704,-.1358;.2859,1.8131,-.0474;1.106,2.0273,-1.1556;.7776,1.116,1.0614;2.4006,1.5242,-1.1713;2.0748,.6255,1.052;2.8867,.815,-.0657;-2.7805,-3.1156,.2986;-.5896,-3.8203,1.2182;-.056,-2.1471,1.3023;-1.9638,-.1456,-1.7462;-2.4908,-1.8349,-1.8297;-.7202,-3.7054,-1.2537;.8842,-3.203,-.7263;.2694,-.8228,-.9439;-.1137,-1.6241,-2.4607;-4.3353,-1.2412,-.4865;-4.1154,-.7139,1.1864;-2.2331,-3.216,2.82;-2.0889,-1.4567,2.7918;-3.6444,-2.2423,2.4376;-3.6063,1.0832,-1.2485;-5.0343,1.0612,-.2388;-3.6807,1.7165,1.7571;-3.5558,2.9097,.4413;.7249,2.5664,-2.0134;.1528,.9534,1.9292;2.4639,.0869,1.9066;-1.7557,-.387,.6159; Gaussian 16 GINC-HAMILTON06 APULGAR Optimization piperalin CONF2 octanol EM64L-G16RevC.01 123 C1[X(C16H22Cl2NO2)] 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 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.3822,1.7852,-2.5973;4.5007,.1451,-.049;-1.8928,1.696,.8121;-1.556,3.026,-.9814;-2.3307,-1.0746,.1165;-2.1403,-2.4153,.8413;-.6745,-2.8477,.7276;-1.8306,-1.135,-1.3139;-.1728,-2.9248,-.7132;-.3777,-1.5776,-1.4008;-3.766,-.5791,.1665;-2.5651,-2.3129,2.3038;-3.9542,.8841,-.2336;-3.3396,1.8835,.7355;-1.1261,2.2704,-.1358;.2859,1.8131,-.0474;1.106,2.0273,-1.1556;.7776,1.116,1.0614;2.4006,1.5242,-1.1713;2.0748,.6255,1.052;2.8867,.815,-.0657;-2.7805,-3.1156,.2986;-.5896,-3.8203,1.2182;-.056,-2.1471,1.3023;-1.9638,-.1456,-1.7462;-2.4908,-1.8349,-1.8297;-.7202,-3.7054,-1.2537;.8842,-3.203,-.7263;.2694,-.8228,-.9439;-.1137,-1.6241,-2.4607;-4.3353,-1.2412,-.4865;-4.1154,-.7139,1.1864;-2.2331,-3.216,2.82;-2.0889,-1.4567,2.7918;-3.6444,-2.2423,2.4376;-3.6063,1.0832,-1.2485;-5.0343,1.0612,-.2388;-3.6807,1.7165,1.7571;-3.5558,2.9097,.4413;.7249,2.5664,-2.0134;.1528,.9534,1.9292;2.4639,.0869,1.9066;-1.7557,-.387,.6159; Optimization piperalin CONF2 octanol 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 19 21 14 15 15 6 8 11 43 7 12 22 9 23 24 10 25 26 10 27 28 29 30 13 31 32 33 34 35 14 36 37 38 39 16 17 18 19 40 20 41 21 21 42 1.7508 1.7475 1.4609 1.3477 1.2128 1.5359 1.5164 1.5192 1.026 1.5325 1.5264 1.093 1.5276 1.0926 1.0971 1.5213 1.0879 1.0917 1.5263 1.096 1.093 1.0942 1.0933 1.5286 1.0903 1.0865 1.0919 1.0946 1.0898 1.5217 1.0912 1.0946 1.09 1.0892 1.4869 1.3952 1.399 1.389 1.0824 1.3869 1.0816 1.4006 1.3944 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 6 6 6 8 8 11 5 5 5 7 7 12 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 13 13 31 6 6 6 33 33 34 11 11 11 14 14 36 3 3 3 13 13 38 3 3 4 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 8 11 43 11 43 43 7 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 4 16 16 17 18 18 19 40 40 20 41 41 17 21 21 21 42 42 19 20 20 118.1504 111.6825 112.7195 106.6081 110.8288 107.5196 107.1473 109.2583 111.0451 104.6182 110.8644 110.0367 110.8371 113.473 106.9885 108.6724 110.6754 109.9468 106.8251 112.3598 107.3519 105.7738 111.0276 111.343 108.7395 109.6508 109.6931 109.9819 109.8439 110.4325 107.2049 111.0573 109.893 107.3609 109.958 111.5187 106.9361 114.8288 105.9974 107.1157 111.1088 108.9564 108.5984 108.2332 111.0141 113.4289 107.6929 107.2585 108.9877 114.346 112.2591 106.1153 110.1057 107.1752 106.3079 110.4284 103.9503 109.3727 111.7114 111.5078 109.5941 123.6654 111.552 124.7285 117.6282 122.2858 119.9669 120.079 119.9339 119.9719 119.9721 120.5143 119.5135 118.5403 121.5899 119.8668 120.1297 120.4498 119.4189 121.4795 118.5539 119.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 15 14 14 8 8 8 11 11 11 43 43 43 6 6 6 11 11 11 43 43 43 6 6 6 8 8 8 43 43 43 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 11 11 11 36 36 36 37 37 37 3 3 4 4 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 1 1 17 17 18 18 42 42 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 38 39 4 16 7 12 22 7 12 22 7 12 22 10 25 26 10 25 26 10 25 26 13 31 32 13 31 32 13 31 32 9 23 24 9 23 24 9 23 24 33 34 35 33 34 35 33 34 35 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 14 36 37 14 36 37 14 36 37 3 38 39 3 38 39 3 38 39 17 18 17 18 19 40 19 40 20 41 20 41 1 21 1 21 21 42 21 42 2 20 2 20 2 19 2 19 82.8467 -157.2011 -40.2243 6.5125 -170.9211 53.7713 176.3639 -64.0164 179.3144 -58.093 61.5267 -63.3996 59.193 178.8127 -55.5688 -177.914 66.1086 177.8509 55.5057 -60.4717 61.0504 -61.2947 -177.2721 165.9742 -70.9702 44.8432 -68.0218 55.0338 170.8471 49.0075 172.0631 -72.1235 -55.3983 -177.753 67.2406 -178.0989 59.5464 -55.46 58.9308 -63.4239 -178.4303 -169.0721 -51.0816 72.0341 -47.4137 70.5769 -166.3075 75.0927 -166.9167 -43.8011 56.4015 -64.3055 178.0211 176.6893 55.9823 -61.691 -65.5307 173.7623 56.0889 56.0355 -65.8541 178.1884 176.2755 54.3859 -61.5716 -62.4097 175.7007 59.7432 -55.0826 66.7691 -174.7856 65.533 -172.6153 -54.17 -176.4314 -54.5797 63.8656 -67.2681 59.0939 174.8203 172.4591 -61.1788 54.5476 52.8503 179.2124 -65.0612 61.8744 -53.2895 -176.3065 -65.5986 179.2376 56.2206 179.1799 64.0161 -59.0009 163.0267 -13.0001 -14.3744 169.5988 -174.732 3.8492 1.391 179.9721 175.2216 -4.6732 -0.7149 179.3903 178.6215 -0.756 0.0408 -179.3366 -0.5945 179.8654 179.3014 -0.2387 -0.2007 -179.9101 179.1573 -0.5521 -178.4888 1.2291 1.0561 -179.2261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00212 0.00324 0.00432 0.00471 0.00505 0.00550 0.00749 0.01261 0.01503 0.01603 0.01664 0.01723 0.01920 0.02013 0.02203 0.02263 0.02527 0.02666 0.02976 0.03126 0.03647 0.03664 0.03774 0.03791 0.03832 0.03872 0.03933 0.03964 0.04159 0.04231 0.04281 0.04460 0.04543 0.04564 0.04775 0.05002 0.05150 0.05642 0.05977 0.06428 0.06532 0.06897 0.07163 0.07372 0.07535 0.07703 0.07905 0.08063 0.08679 0.09201 0.09913 0.09959 0.10490 0.11295 0.11390 0.11964 0.12242 0.12382 0.13842 0.13965 0.14500 0.14773 0.15353 0.16289 0.17267 0.17481 0.18167 0.18614 0.19139 0.19626 0.20001 0.21379 0.21869 0.22292 0.23427 0.23864 0.24313 0.24455 0.24942 0.25790 0.27160 0.27210 0.27467 0.27883 0.28454 0.28817 0.29919 0.29959 0.31383 0.32170 0.32552 0.32635 0.33204 0.33253 0.33315 0.33514 0.33681 0.33743 0.33822 0.33846 0.33967 0.34062 0.34159 0.34291 0.34443 0.34695 0.34947 0.35170 0.35546 0.36189 0.36286 0.36422 0.37496 0.40734 0.42741 0.42946 0.46138 0.46467 0.46780 0.50223 0.52263 0.81950 1.80697 Angle between quadratic step and forces= 70.40 degrees. 1 2 0.00044289 0.00000009 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.30850 3.30236 2.76078 2.54675 2.29177 2.90251 2.86561 2.87089 1.93891 2.89609 2.88450 2.06550 2.88672 2.06477 2.07320 2.87487 2.05584 2.06300 2.88431 2.07113 2.06550 2.06781 2.06595 2.88871 2.06044 2.05325 2.06343 2.06850 2.05944 2.87564 2.06198 2.06840 2.05974 2.05824 2.80980 2.63649 2.64370 2.62485 2.04545 2.62093 2.04391 2.64674 2.63500 2.04559 2.06211 1.94923 1.96733 1.86066 1.93433 1.87657 1.87007 1.90692 1.93810 1.82593 1.93495 1.92050 1.93447 1.98048 1.86730 1.89669 1.93165 1.91893 1.86445 1.96105 1.87364 1.84610 1.93780 1.94330 1.89786 1.91377 1.91451 1.91955 1.91714 1.92741 1.87108 1.93832 1.91799 1.87380 1.91913 1.94637 1.86639 2.00414 1.85000 1.86952 1.93921 1.90165 1.89540 1.88903 1.93756 1.97971 1.87960 1.87201 1.90219 1.99571 1.95929 1.85206 1.92171 1.87056 1.85542 1.92734 1.81427 1.90891 1.94973 1.94618 1.91278 2.15837 1.94695 2.17692 2.05300 2.13429 2.09382 2.09577 2.09324 2.09390 2.09391 2.10337 2.08590 2.06892 2.12214 2.09207 2.09666 2.10225 2.08425 2.12022 2.06916 2.09380 1.44595 -2.74368 -0.70205 0.11366 -2.98314 0.93849 3.07813 -1.11730 3.12963 -1.01391 1.07384 -1.10653 1.03311 3.12087 -0.96986 -3.10518 1.15381 3.10408 0.96876 -1.05543 1.06553 -1.06980 -3.09398 2.89680 -1.23866 0.78266 -1.18721 0.96052 2.98185 0.85534 3.00307 -1.25879 -0.96688 -3.10238 1.17357 -3.10841 1.03928 -0.96796 1.02854 -1.10696 -3.11420 -2.95087 -0.89154 1.25723 -0.82752 1.23180 -2.90261 1.31061 -2.91325 -0.76447 0.98439 -1.12234 3.10705 3.08381 0.97708 -1.07671 -1.14373 3.03272 0.97894 0.97800 -1.14937 3.10997 3.07659 0.94921 -1.07463 -1.08925 3.06656 1.04272 -0.96137 1.16534 -3.05058 1.14377 -3.01271 -0.94544 -3.07931 -0.95260 1.11467 -1.17405 1.03138 3.05119 3.00998 -1.06777 0.95203 0.92241 3.12785 -1.13553 1.07991 -0.93008 -3.07713 -1.14491 3.12829 0.98123 3.12728 1.11729 -1.02976 2.84535 -0.22690 -0.25088 2.96006 -3.04965 0.06718 0.02428 3.14111 3.05819 -0.08156 -0.01248 3.13095 3.11753 -0.01319 0.00071 -3.13001 -0.01038 3.13924 3.12940 -0.00417 -0.00350 -3.14002 3.12688 -0.00964 -3.11522 0.02145 0.01843 -3.12808 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 0.00008 0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00008 0.00004 -0.00007 0.00006 -0.00005 0.00003 -0.00009 0.00004 0.00009 0.00007 0.00005 0.00006 -0.00001 0.00005 0.00001 -0.00005 0.00005 0.00007 0.00002 0.00003 0.00005 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00001 0.00011 0.00002 0.00000 0.00009 0.00001 0.00002 0.00002 0.00018 0.00012 0.00001 -0.00004 0.00002 -0.00013 -0.00007 0.00007 -0.00000 0.00012 0.00001 -0.00002 0.00015 -0.00004 -0.00006 -0.00004 0.00005 -0.00001 -0.00005 0.00006 -0.00004 -0.00001 0.00008 0.00028 -0.00012 -0.00000 -0.00012 -0.00011 -0.00003 0.00002 0.00004 -0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00014 0.00006 0.00003 -0.00001 -0.00013 -0.00001 0.00007 0.00011 -0.00009 0.00005 -0.00002 -0.00002 0.00011 -0.00002 -0.00003 -0.00003 -0.00005 -0.00002 0.00002 0.00023 -0.00019 -0.00001 0.00007 -0.00010 0.00005 -0.00007 0.00013 -0.00009 0.00001 0.00006 -0.00006 -0.00003 0.00004 -0.00002 0.00009 -0.00000 -0.00009 -0.00002 0.00002 0.00000 -0.00001 0.00008 -0.00007 0.00009 -0.00007 -0.00002 0.00008 0.00000 -0.00008 0.00029 0.00019 0.00005 0.00021 -0.00006 -0.00009 -0.00014 -0.00011 -0.00009 -0.00014 -0.00010 -0.00006 -0.00011 -0.00007 0.00009 -0.00014 -0.00009 0.00020 -0.00004 0.00001 0.00002 -0.00022 -0.00016 0.00022 0.00027 0.00036 0.00020 0.00025 0.00034 0.00030 0.00035 0.00044 0.00002 -0.00008 -0.00004 0.00006 -0.00004 0.00001 0.00018 0.00007 0.00012 -0.00021 -0.00025 -0.00023 -0.00024 -0.00028 -0.00026 -0.00036 -0.00040 -0.00038 -0.00005 -0.00003 -0.00000 0.00001 0.00003 0.00006 0.00001 0.00003 0.00006 -0.00009 -0.00021 -0.00013 0.00031 0.00020 0.00028 0.00009 -0.00003 0.00005 0.00010 0.00019 0.00024 0.00010 0.00019 0.00024 0.00005 0.00014 0.00019 -0.00026 -0.00000 -0.00001 -0.00024 0.00002 0.00001 -0.00032 -0.00006 -0.00007 0.00010 0.00022 0.00030 -0.00003 0.00009 0.00017 -0.00003 0.00009 0.00017 0.00007 0.00020 -0.00020 -0.00007 0.00018 0.00026 0.00005 0.00014 -0.00031 -0.00024 -0.00018 -0.00010 0.00025 0.00014 0.00016 0.00005 0.00011 0.00006 0.00004 -0.00001 -0.00030 -0.00031 -0.00019 -0.00020 0.00006 0.00007 0.00012 0.00013 -0.00005 -0.00008 0.00004 -0.00007 0.00006 -0.00005 0.00003 -0.00009 0.00004 0.00009 0.00007 0.00005 0.00006 -0.00001 0.00005 0.00001 -0.00005 0.00005 0.00007 0.00002 0.00003 0.00005 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00001 0.00011 0.00002 0.00000 0.00009 0.00001 0.00002 0.00002 0.00018 0.00012 0.00001 -0.00004 0.00002 -0.00013 -0.00007 0.00007 -0.00000 0.00012 0.00001 -0.00002 0.00015 -0.00004 -0.00006 -0.00004 0.00005 -0.00001 -0.00005 0.00006 -0.00004 -0.00001 0.00008 0.00028 -0.00012 -0.00000 -0.00012 -0.00011 -0.00003 0.00002 0.00004 -0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00014 0.00006 0.00003 -0.00001 -0.00013 -0.00001 0.00007 0.00011 -0.00009 0.00005 -0.00002 -0.00002 0.00011 -0.00002 -0.00003 -0.00003 -0.00005 -0.00002 0.00002 0.00023 -0.00019 -0.00001 0.00007 -0.00010 0.00005 -0.00007 0.00013 -0.00009 0.00001 0.00006 -0.00006 -0.00003 0.00004 -0.00002 0.00009 -0.00000 -0.00009 -0.00002 0.00002 0.00000 -0.00001 0.00008 -0.00007 0.00009 -0.00007 -0.00002 0.00008 0.00000 -0.00008 0.00029 0.00019 0.00005 0.00021 -0.00006 -0.00009 -0.00014 -0.00011 -0.00009 -0.00014 -0.00010 -0.00006 -0.00011 -0.00007 0.00009 -0.00014 -0.00009 0.00020 -0.00004 0.00001 0.00002 -0.00022 -0.00016 0.00022 0.00027 0.00036 0.00020 0.00025 0.00034 0.00030 0.00035 0.00044 0.00002 -0.00008 -0.00004 0.00006 -0.00004 0.00001 0.00018 0.00007 0.00012 -0.00021 -0.00025 -0.00023 -0.00024 -0.00028 -0.00026 -0.00036 -0.00040 -0.00038 -0.00005 -0.00003 -0.00000 0.00001 0.00003 0.00006 0.00001 0.00003 0.00006 -0.00009 -0.00021 -0.00013 0.00031 0.00020 0.00028 0.00009 -0.00003 0.00005 0.00010 0.00019 0.00024 0.00010 0.00019 0.00024 0.00005 0.00014 0.00019 -0.00026 -0.00000 -0.00001 -0.00024 0.00002 0.00001 -0.00032 -0.00006 -0.00007 0.00010 0.00022 0.00030 -0.00003 0.00009 0.00017 -0.00003 0.00009 0.00017 0.00007 0.00020 -0.00020 -0.00007 0.00018 0.00026 0.00005 0.00014 -0.00031 -0.00024 -0.00018 -0.00010 0.00025 0.00014 0.00016 0.00005 0.00011 0.00006 0.00004 -0.00001 -0.00030 -0.00031 -0.00019 -0.00020 0.00006 0.00007 0.00012 0.00013 3.30845 3.30228 2.76082 2.54668 2.29183 2.90246 2.86563 2.87080 1.93895 2.89617 2.88456 2.06555 2.88678 2.06476 2.07325 2.87488 2.05579 2.06304 2.88438 2.07115 2.06552 2.06786 2.06597 2.88870 2.06047 2.05328 2.06345 2.06853 2.05946 2.87567 2.06201 2.06843 2.05977 2.05825 2.80990 2.63650 2.64370 2.62494 2.04545 2.62095 2.04393 2.64692 2.63512 2.04560 2.06208 1.94924 1.96720 1.86060 1.93439 1.87657 1.87019 1.90693 1.93808 1.82608 1.93491 1.92044 1.93444 1.98053 1.86729 1.89664 1.93171 1.91889 1.86444 1.96113 1.87392 1.84598 1.93780 1.94318 1.89775 1.91374 1.91453 1.91959 1.91712 1.92744 1.87102 1.93835 1.91802 1.87366 1.91919 1.94640 1.86638 2.00401 1.85000 1.86959 1.93932 1.90156 1.89545 1.88901 1.93754 1.97981 1.87958 1.87199 1.90216 1.99567 1.95927 1.85208 1.92193 1.87037 1.85541 1.92741 1.81418 1.90896 1.94966 1.94630 1.91268 2.15837 1.94701 2.17687 2.05297 2.13433 2.09380 2.09587 2.09324 2.09381 2.09389 2.10339 2.08591 2.06891 2.12222 2.09200 2.09675 2.10217 2.08423 2.12030 2.06916 2.09372 1.44624 -2.74349 -0.70199 0.11387 -2.98319 0.93840 3.07799 -1.11741 3.12954 -1.01405 1.07374 -1.10659 1.03301 3.12080 -0.96976 -3.10533 1.15372 3.10428 0.96872 -1.05542 1.06555 -1.07001 -3.09414 2.89702 -1.23839 0.78302 -1.18700 0.96077 2.98219 0.85564 3.00342 -1.25835 -0.96686 -3.10246 1.17353 -3.10835 1.03924 -0.96795 1.02871 -1.10688 -3.11408 -2.95108 -0.89180 1.25700 -0.82776 1.23152 -2.90287 1.31025 -2.91365 -0.76486 0.98434 -1.12237 3.10705 3.08382 0.97711 -1.07665 -1.14371 3.03276 0.97900 0.97791 -1.14958 3.10985 3.07690 0.94941 -1.07435 -1.08917 3.06653 1.04277 -0.96127 1.16554 -3.05034 1.14386 -3.01251 -0.94521 -3.07926 -0.95246 1.11485 -1.17431 1.03138 3.05118 3.00974 -1.06775 0.95204 0.92210 3.12779 -1.13560 1.08002 -0.92986 -3.07683 -1.14494 3.12837 0.98140 3.12725 1.11738 -1.02959 2.84542 -0.22670 -0.25108 2.95998 -3.04947 0.06745 0.02433 3.14125 3.05788 -0.08180 -0.01265 3.13085 3.11778 -0.01306 0.00087 -3.12997 -0.01026 3.13930 3.12944 -0.00418 -0.00381 -3.14034 3.12670 -0.00983 -3.11515 0.02152 0.01855 -3.12796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000020 0.003247 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.125522e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 631 A 610 A 610 966 631 87 87 2085.1413422267 43 43 43 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 -0.0573620064 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.230272 0.000000 6.281516 6.634993 0.000000 5.341932 6.771393 2.258109 0.000000 6.941165 6.941360 2.889907 4.315159 0.000000 7.743796 7.172977 4.118837 5.768182 1.535940 0.000000 6.998244 6.028469 4.704964 6.180520 2.502111 1.532543 0.000000 6.111314 6.582094 3.540860 4.183308 1.516413 2.525800 2.904777 0.000000 6.194458 5.630855 5.161025 6.115329 2.961097 2.558750 1.527586 2.512494 0.000000 5.184311 5.347339 4.231852 4.770506 2.523714 2.972430 2.496258 1.521315 1.526312 0.000000 8.020257 8.301094 3.016880 4.381659 1.519209 2.543527 3.875397 2.499165 4.380277 3.864373 0.000000 8.728448 7.842388 4.329957 6.349445 2.524451 1.526409 2.518913 3.874838 3.898698 4.364549 3.002703 0.000000 7.760246 8.489119 2.449876 3.301263 2.568087 3.915614 5.060397 3.123032 5.388610 4.495965 1.528642 4.311559 0.000000 7.503324 8.068939 1.460939 2.726598 3.186169 4.464273 5.430297 3.948198 5.936960 5.031506 2.563257 4.546427 1.521721 0.000000 5.159394 6.015405 1.347682 1.212754 3.564211 4.892785 5.210067 3.671628 5.313393 4.119174 3.896153 5.387888 3.151083 2.410057 0.000000 4.011215 4.532796 2.345051 2.395023 3.900311 4.955429 4.821471 3.843859 4.806399 3.710716 4.710253 5.539025 4.344704 3.709780 1.486881 0.000000 2.705249 4.036222 3.601960 2.848454 4.801079 5.853443 5.521074 4.318413 5.133601 3.906007 5.681285 6.654454 5.268973 4.833224 2.466027 1.395169 0.000000 4.540730 4.004623 2.744001 3.642372 3.918259 4.586149 4.234479 4.184675 4.514424 3.827882 4.931332 4.947164 4.911281 4.200812 2.527871 1.398983 2.419404 0.000000 1.750784 2.751683 4.732476 4.236240 5.549492 6.339575 5.672350 4.999481 5.159984 4.170496 6.651302 7.173416 6.455390 6.059268 3.750548 2.412133 1.389012 2.790297 0.000000 4.046203 2.706957 4.116533 4.804195 4.813957 5.201802 4.441530 4.893813 4.557639 4.109151 6.029123 5.632976 6.170035 5.567723 3.789846 2.412343 2.788801 1.386934 2.420107 0.000000 2.756074 1.747532 4.938656 5.046242 5.552003 6.043891 5.169790 5.254859 4.874977 4.261876 6.801130 6.717185 6.843317 6.367957 4.269183 2.785793 2.414254 2.410267 1.400594 1.394383 0.000000 8.389430 7.985531 4.919625 6.391974 2.097898 1.093014 2.165921 2.724877 2.803639 3.320624 2.724360 2.170608 4.202228 5.049235 5.651070 5.815065 6.608216 5.581037 7.108577 6.175577 6.906471 0.000000 7.858417 6.575810 5.682688 7.255675 3.432836 2.126272 1.092628 3.893908 2.169325 3.454519 4.658423 2.711745 5.963284 6.350597 6.262451 5.839867 6.534863 5.124526 6.573790 5.185748 5.934556 2.478419 0.000000 6.518540 5.276738 4.287593 5.850355 2.780394 2.151483 1.097090 3.319323 2.163466 2.781108 4.184769 2.706656 5.171418 5.229690 4.767370 4.197874 4.981691 3.376492 5.062827 3.505793 4.393759 3.060750 1.758231 0.000000 5.747364 6.689891 3.152942 3.287934 2.113542 3.446393 3.883753 1.087904 3.463918 2.164637 2.663436 4.632621 2.703658 3.488379 3.021948 3.432788 3.807085 4.121832 4.708163 4.973472 5.222490 3.697135 4.917286 4.115706 0.000000 6.941610 7.481428 4.450132 5.022184 2.095552 2.755673 3.296146 1.091692 2.794193 2.171428 2.681017 4.161717 3.475976 4.596476 4.645996 4.918851 5.320491 5.267683 5.970139 5.933197 6.249076 2.500733 4.104400 3.979315 1.771562 0.000000 6.984402 6.598144 5.900622 6.788615 3.375238 2.840745 2.159417 2.800695 1.095993 2.160217 4.589898 4.242423 5.706446 6.484956 6.093033 5.737769 6.017365 5.554172 6.090586 5.646700 5.903824 2.646170 2.477946 3.066322 3.802843 2.639246 0.000000 5.884091 4.974700 5.837612 6.694759 3.946579 3.496462 2.160863 3.462933 1.093013 2.165435 5.413427 4.676652 6.352723 6.771246 5.860699 5.097069 5.252541 4.675525 4.984355 4.386019 4.537676 3.806287 2.516746 2.472641 4.301015 3.805166 1.761973 0.000000 4.384574 4.431823 3.755371 4.259914 2.819288 3.395586 2.790212 2.155138 2.160355 1.094238 4.192457 4.560999 4.610554 4.813500 3.488326 2.784258 2.977842 2.835188 3.178342 3.056256 3.209925 4.012836 3.794445 2.627779 2.467728 3.070473 3.063495 2.467903 0.000000 4.885004 5.499005 4.989860 5.088408 3.443612 3.954232 3.460756 2.121829 2.179212 1.093253 4.618720 5.402214 5.099031 5.738042 4.647263 4.218802 4.064912 4.550554 4.230380 4.710577 4.548369 4.117004 4.310909 3.799592 2.473712 2.468370 2.481274 2.548878 1.757704 0.000000 8.554159 8.954752 4.034698 5.116487 2.099966 2.821267 4.178147 2.639898 4.495842 4.075709 1.090340 3.473939 2.173961 3.499764 4.769998 5.556734 6.382611 5.838982 7.313557 6.851386 7.520778 2.558766 4.856825 4.725772 2.900139 2.357743 4.441859 5.581130 4.646265 4.676049 0.000000 8.762205 8.746501 3.299653 5.023694 2.111907 2.629602 4.074774 3.413041 4.903144 4.627084 1.086535 2.491754 2.143922 2.748101 4.426104 5.223037 6.345246 5.225473 7.281908 6.334943 7.275647 2.887594 4.699192 4.306527 3.681364 3.604593 5.141065 5.903356 4.876169 5.490273 1.767788 0.000000 9.267731 8.054326 5.317452 7.339789 3.450278 2.136632 2.634981 4.645590 4.100399 4.893049 4.042787 1.091921 5.394304 5.619200 6.329545 6.313455 7.378829 5.560838 7.737643 6.036658 7.126608 2.582129 2.373224 2.861048 5.509094 4.857342 4.372992 4.721619 5.114417 5.908602 4.387790 3.531618 0.000000 8.335772 7.352443 3.727863 5.883518 2.713294 2.174024 2.862984 4.126346 4.255819 4.529982 3.236519 1.094603 4.255850 4.117036 4.836214 4.938859 6.158505 4.222484 6.689331 4.969803 6.171085 3.073536 3.211111 2.613035 4.725252 4.654369 4.826606 4.926030 4.463085 5.614090 3.980007 2.689950 1.765485 0.000000 9.536434 8.844470 4.606536 6.618635 2.911546 2.200104 3.480097 4.311543 4.737668 5.083918 2.817629 1.089809 4.123875 4.473555 5.773079 6.169989 7.328449 5.720604 7.984486 6.546241 7.633364 2.466681 3.648161 3.764862 4.972387 4.439260 4.931246 5.607221 5.363541 6.069678 3.167098 2.030602 1.756722 1.778230 0.000000 7.151987 8.248736 2.749091 2.837224 2.854184 4.330788 5.287037 2.842104 5.304659 4.186490 2.188837 5.023605 1.091152 2.155876 2.966289 4.138236 4.806803 4.955320 6.023533 6.146329 6.605301 4.550287 6.263366 5.435621 2.110759 3.177661 5.591110 6.229615 4.329756 4.582209 2.552373 3.068824 6.076333 5.007761 4.964667 0.000000 8.770676 9.580784 3.372881 4.063395 3.463733 4.650559 5.934803 4.030223 6.304581 5.477001 2.112733 4.893496 1.094552 2.120699 4.092300 5.376547 6.283089 5.955816 7.507453 7.238536 7.926749 4.776386 6.760756 6.119775 3.627214 4.169924 6.508645 7.310905 5.672434 6.029915 2.418844 2.454897 5.957983 4.919308 4.473031 1.749110 0.000000 8.297614 8.524463 2.022412 3.705241 3.507814 4.503762 5.561479 4.580929 6.320597 5.633261 2.794203 4.216649 2.175045 1.089967 3.227361 4.358872 5.611842 4.552036 6.752378 5.900346 6.875056 5.127104 6.364169 5.317251 4.323011 5.185963 6.872209 7.155912 5.417321 6.455460 3.769677 2.534141 5.249343 3.697805 4.017051 3.072541 2.499059 0.000000 7.657290 8.531741 2.091957 2.457065 4.181062 5.524460 6.444571 4.734626 6.842469 5.799137 3.505972 5.632623 2.171920 1.089171 2.577849 4.024982 5.006117 4.730801 6.324473 6.106986 6.793471 6.076665 7.395666 6.209799 4.081020 5.366901 7.394195 7.644733 5.521153 6.389454 4.324151 3.741539 6.703174 5.171271 5.525956 2.488847 2.462839 1.780607 0.000000 2.830640 4.896699 3.948795 2.545291 5.208573 6.416826 6.227646 4.551926 5.713920 4.331702 5.900302 7.298598 5.281203 4.954042 2.653122 2.150631 1.082404 3.400112 2.145494 3.871188 3.396214 7.065230 7.277410 5.815539 3.828228 5.453942 6.480816 5.913310 3.582952 4.296895 6.514126 6.665391 8.096123 6.869641 7.875584 4.641542 6.211551 5.860720 4.946509 0.000000 5.622304 4.844683 2.446158 3.960675 3.683255 4.217880 4.071494 4.337366 4.704118 4.216221 4.562055 4.265720 4.642181 3.806168 2.762997 2.159534 3.402600 1.081590 3.871874 2.138084 3.387206 5.274464 4.883187 3.170187 4.381351 5.375181 5.709437 4.986212 3.379831 5.097612 5.549298 4.642114 4.885722 3.402608 4.988912 4.923938 5.622949 3.912476 4.449094 4.297982 0.000000 4.900293 2.824232 4.771588 5.756606 5.247988 5.347408 4.455457 5.505187 4.783843 4.667345 6.502502 5.586371 6.812356 6.187122 4.671986 3.397277 3.871213 2.148731 3.397552 1.082480 2.144497 6.351773 5.006357 3.421371 5.744690 6.496293 5.874265 4.500063 3.710579 5.352061 7.329367 6.666873 5.814197 4.888133 6.558771 6.913356 7.859716 6.358800 6.808273 4.953611 2.468355 0.000000 6.437507 6.314109 2.096690 3.773618 1.026027 2.076708 2.690117 2.070986 3.272989 2.717254 2.068783 2.685745 2.677842 2.771004 2.832559 3.073924 4.142036 2.979123 4.911393 3.986074 4.843722 2.931877 3.675642 2.541289 2.383482 2.935585 3.947077 4.086580 2.593103 3.700243 2.932409 2.449580 3.617907 2.447404 3.213661 3.010329 3.684683 3.071303 3.760229 4.667871 2.676561 4.437986 0.000000 C16H22Cl2NO2(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 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:4.1871,-.8395,1.3367;4.2146,1.5278,-.8609;-1.5525,-1.7476,-1.0486;-.4725,-3.2257,.2735;-2.5449,.5576,.384;-2.8906,2.004,-.0001;-1.608,2.8427,-.0176;-1.7669,.4939,1.6841;-.8304,2.7929,1.2963;-.5052,1.3431,1.6457;-3.7675,-.3423,.4415;-3.5943,2.0585,-1.3535;-3.4612,-1.8393,.4846;-2.8394,-2.3893,-.7908;-.465,-2.2252,-.4118;.7145,-1.3412,-.6073;1.7921,-1.498,.2648;.7355,-.3249,-1.5685;2.8732,-.6283,.199;1.821,.5351,-1.6438;2.8866,.3968,-.7551;-3.5535,2.3502,.797;-1.9005,3.8685,-.2542;-.9726,2.4955,-.8419;-1.5284,-.5514,1.8685;-2.4545,.8387,2.4587;-1.4285,3.2433,2.0967;.0877,3.3796,1.2095;.1984,.9318,.9156;-.0289,1.2641,2.6265;-4.3288,-.0309,1.3229;-4.3633,-.1292,-.4418;-3.6427,3.1019,-1.6717;-3.0307,1.5054,-2.1115;-4.6163,1.6811,-1.326;-2.8509,-2.1117,1.3471;-4.4239,-2.3428,.618;-3.4363,-2.1433,-1.669;-2.7003,-3.4681,-.7342;1.7751,-2.2843,1.0085;-.0907,-.2015,-2.2554;1.8463,1.3228,-2.3859;-1.9366,.1945,-.3581; 0.3797116 0.1727214 0.1429263 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= 610 RedAO= T EigKep= 1.05D-06 NBF= 610 NBsUse= 609 1.00D-06 EigRej= 5.79D-07 NBFU= 609 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= 627 627 627 627 627 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1748.77712045859 -1748.77712045861 -0.000000000020 -1748.77712046 2 1.742845495333e+03 -8.260053936209e+03 2.683351443092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769118 LenY= 1414370326 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13291 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= 830000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.29D+02 6.69D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 2.98D+01 1.04D+00. 129 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.26D-01 3.57D-02. 129 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.20D-03 3.67D-03. 129 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 4.32D-06 1.82D-04. 103 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.02D-08 8.03D-06. 30 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.56D-11 3.83D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 1.97D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 781 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.002 41.513 289.629 29.346 -31.984 255.991 355.378 42.878 320.307 34.327 -43.355 296.121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96915.100S 2024-12-24T04:29:35.000 -101.58041 -101.57810 -19.19618 -19.14092 -14.43666 -10.33535 -10.27527 -10.27185 -10.24666 -10.24383 -10.23759 -10.23227 -10.22340 -10.21813 -10.21406 -10.21322 -10.19810 -10.18527 -10.18439 -10.18042 -10.17779 -9.49501 -9.49268 -7.25974 -7.25746 -7.24994 -7.24921 -7.24752 -7.24694 -1.13676 -1.05158 -1.01645 -0.94074 -0.88255 -0.87237 -0.84035 -0.81207 -0.81086 -0.78556 -0.77065 -0.73482 -0.72247 -0.68400 -0.66655 -0.64686 -0.64478 -0.63720 -0.60929 -0.58050 -0.56353 -0.53676 -0.52899 -0.52494 -0.51301 -0.50363 -0.49915 -0.49611 -0.48275 -0.47931 -0.47050 -0.46353 -0.46206 -0.45447 -0.44164 -0.43427 -0.43110 -0.41744 -0.41559 -0.40410 -0.40193 -0.40025 -0.39694 -0.39577 -0.38609 -0.37343 -0.37075 -0.36717 -0.36085 -0.35050 -0.34332 -0.34085 -0.33814 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N 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 0.535025 0.509673 -0.033352 -0.289917 0.141611 -0.074663 -0.162144 -0.274050 -0.685130 -0.137302 -0.253645 -0.639333 -0.277346 -0.320661 -0.355425 0.247118 -0.131486 -0.637827 -0.169570 -0.939796 0.449455 0.220230 0.185942 0.184226 0.210374 0.229180 0.172950 0.179473 0.189534 0.188199 0.221305 0.202763 0.181873 0.191798 0.180638 0.205468 0.207000 0.209040 0.213330 0.192748 0.181459 0.195873 0.355364 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 Cl Cl O O N C C C C C C C C C C C C C C C C 0.535025 0.509673 -0.033352 -0.289917 0.496976 0.145567 0.208024 0.165504 -0.332708 0.240431 0.170423 -0.085024 0.135121 0.101709 -0.355425 0.247118 0.061262 -0.456368 -0.169570 -0.743923 0.449455 1.00000 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AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.3822,1.7852,-2.5973;4.5007,.1451,-.049;-1.8928,1.696,.8121;-1.556,3.026,-.9814;-2.3307,-1.0746,.1165;-2.1403,-2.4153,.8413;-.6745,-2.8477,.7276;-1.8306,-1.135,-1.3139;-.1728,-2.9248,-.7132;-.3777,-1.5776,-1.4008;-3.766,-.5791,.1665;-2.5651,-2.3129,2.3038;-3.9542,.8841,-.2336;-3.3396,1.8835,.7355;-1.1261,2.2704,-.1358;.2859,1.8131,-.0474;1.106,2.0273,-1.1556;.7776,1.116,1.0614;2.4006,1.5242,-1.1713;2.0748,.6255,1.052;2.8867,.815,-.0657;-2.7805,-3.1156,.2986;-.5896,-3.8203,1.2182;-.056,-2.1471,1.3023;-1.9638,-.1456,-1.7462;-2.4908,-1.8349,-1.8297;-.7202,-3.7054,-1.2537;.8842,-3.203,-.7263;.2694,-.8228,-.9439;-.1137,-1.6241,-2.4607;-4.3353,-1.2412,-.4865;-4.1154,-.7139,1.1864;-2.2331,-3.216,2.82;-2.0889,-1.4567,2.7918;-3.6444,-2.2423,2.4376;-3.6063,1.0832,-1.2485;-5.0343,1.0612,-.2388;-3.6807,1.7165,1.7571;-3.5558,2.9097,.4413;.7249,2.5664,-2.0134;.1528,.9534,1.9292;2.4639,.0869,1.9066;-1.7557,-.387,.6159; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22Cl2NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.3822,1.7852,-2.5973;4.5007,.1451,-.049;-1.8928,1.696,.8121;-1.556,3.026,-.9814;-2.3307,-1.0746,.1165;-2.1403,-2.4153,.8413;-.6745,-2.8477,.7276;-1.8306,-1.135,-1.3139;-.1728,-2.9248,-.7132;-.3777,-1.5776,-1.4008;-3.766,-.5791,.1665;-2.5651,-2.3129,2.3038;-3.9542,.8841,-.2336;-3.3396,1.8835,.7355;-1.1261,2.2704,-.1358;.2859,1.8131,-.0474;1.106,2.0273,-1.1556;.7776,1.116,1.0614;2.4006,1.5242,-1.1713;2.0748,.6255,1.052;2.8867,.815,-.0657;-2.7805,-3.1156,.2986;-.5896,-3.8203,1.2182;-.056,-2.1471,1.3023;-1.9638,-.1456,-1.7462;-2.4908,-1.8349,-1.8297;-.7202,-3.7054,-1.2537;.8842,-3.203,-.7263;.2694,-.8228,-.9439;-.1137,-1.6241,-2.4607;-4.3353,-1.2412,-.4865;-4.1154,-.7139,1.1864;-2.2331,-3.216,2.82;-2.0889,-1.4567,2.7918;-3.6444,-2.2423,2.4376;-3.6063,1.0832,-1.2485;-5.0343,1.0612,-.2388;-3.6807,1.7165,1.7571;-3.5558,2.9097,.4413;.7249,2.5664,-2.0134;.1528,.9534,1.9292;2.4639,.0869,1.9066;-1.7557,-.387,.6159; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction piperalin CONF2 octanol 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 631 A 610 A 610 966 631 87 87 2085.1413422267 43 43 43 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 -0.0573620064 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.230272 0.000000 6.281516 6.634993 0.000000 5.341932 6.771393 2.258109 0.000000 6.941165 6.941360 2.889907 4.315159 0.000000 7.743796 7.172977 4.118837 5.768182 1.535940 0.000000 6.998244 6.028469 4.704964 6.180520 2.502111 1.532543 0.000000 6.111314 6.582094 3.540860 4.183308 1.516413 2.525800 2.904777 0.000000 6.194458 5.630855 5.161025 6.115329 2.961097 2.558750 1.527586 2.512494 0.000000 5.184311 5.347339 4.231852 4.770506 2.523714 2.972430 2.496258 1.521315 1.526312 0.000000 8.020257 8.301094 3.016880 4.381659 1.519209 2.543527 3.875397 2.499165 4.380277 3.864373 0.000000 8.728448 7.842388 4.329957 6.349445 2.524451 1.526409 2.518913 3.874838 3.898698 4.364549 3.002703 0.000000 7.760246 8.489119 2.449876 3.301263 2.568087 3.915614 5.060397 3.123032 5.388610 4.495965 1.528642 4.311559 0.000000 7.503324 8.068939 1.460939 2.726598 3.186169 4.464273 5.430297 3.948198 5.936960 5.031506 2.563257 4.546427 1.521721 0.000000 5.159394 6.015405 1.347682 1.212754 3.564211 4.892785 5.210067 3.671628 5.313393 4.119174 3.896153 5.387888 3.151083 2.410057 0.000000 4.011215 4.532796 2.345051 2.395023 3.900311 4.955429 4.821471 3.843859 4.806399 3.710716 4.710253 5.539025 4.344704 3.709780 1.486881 0.000000 2.705249 4.036222 3.601960 2.848454 4.801079 5.853443 5.521074 4.318413 5.133601 3.906007 5.681285 6.654454 5.268973 4.833224 2.466027 1.395169 0.000000 4.540730 4.004623 2.744001 3.642372 3.918259 4.586149 4.234479 4.184675 4.514424 3.827882 4.931332 4.947164 4.911281 4.200812 2.527871 1.398983 2.419404 0.000000 1.750784 2.751683 4.732476 4.236240 5.549492 6.339575 5.672350 4.999481 5.159984 4.170496 6.651302 7.173416 6.455390 6.059268 3.750548 2.412133 1.389012 2.790297 0.000000 4.046203 2.706957 4.116533 4.804195 4.813957 5.201802 4.441530 4.893813 4.557639 4.109151 6.029123 5.632976 6.170035 5.567723 3.789846 2.412343 2.788801 1.386934 2.420107 0.000000 2.756074 1.747532 4.938656 5.046242 5.552003 6.043891 5.169790 5.254859 4.874977 4.261876 6.801130 6.717185 6.843317 6.367957 4.269183 2.785793 2.414254 2.410267 1.400594 1.394383 0.000000 8.389430 7.985531 4.919625 6.391974 2.097898 1.093014 2.165921 2.724877 2.803639 3.320624 2.724360 2.170608 4.202228 5.049235 5.651070 5.815065 6.608216 5.581037 7.108577 6.175577 6.906471 0.000000 7.858417 6.575810 5.682688 7.255675 3.432836 2.126272 1.092628 3.893908 2.169325 3.454519 4.658423 2.711745 5.963284 6.350597 6.262451 5.839867 6.534863 5.124526 6.573790 5.185748 5.934556 2.478419 0.000000 6.518540 5.276738 4.287593 5.850355 2.780394 2.151483 1.097090 3.319323 2.163466 2.781108 4.184769 2.706656 5.171418 5.229690 4.767370 4.197874 4.981691 3.376492 5.062827 3.505793 4.393759 3.060750 1.758231 0.000000 5.747364 6.689891 3.152942 3.287934 2.113542 3.446393 3.883753 1.087904 3.463918 2.164637 2.663436 4.632621 2.703658 3.488379 3.021948 3.432788 3.807085 4.121832 4.708163 4.973472 5.222490 3.697135 4.917286 4.115706 0.000000 6.941610 7.481428 4.450132 5.022184 2.095552 2.755673 3.296146 1.091692 2.794193 2.171428 2.681017 4.161717 3.475976 4.596476 4.645996 4.918851 5.320491 5.267683 5.970139 5.933197 6.249076 2.500733 4.104400 3.979315 1.771562 0.000000 6.984402 6.598144 5.900622 6.788615 3.375238 2.840745 2.159417 2.800695 1.095993 2.160217 4.589898 4.242423 5.706446 6.484956 6.093033 5.737769 6.017365 5.554172 6.090586 5.646700 5.903824 2.646170 2.477946 3.066322 3.802843 2.639246 0.000000 5.884091 4.974700 5.837612 6.694759 3.946579 3.496462 2.160863 3.462933 1.093013 2.165435 5.413427 4.676652 6.352723 6.771246 5.860699 5.097069 5.252541 4.675525 4.984355 4.386019 4.537676 3.806287 2.516746 2.472641 4.301015 3.805166 1.761973 0.000000 4.384574 4.431823 3.755371 4.259914 2.819288 3.395586 2.790212 2.155138 2.160355 1.094238 4.192457 4.560999 4.610554 4.813500 3.488326 2.784258 2.977842 2.835188 3.178342 3.056256 3.209925 4.012836 3.794445 2.627779 2.467728 3.070473 3.063495 2.467903 0.000000 4.885004 5.499005 4.989860 5.088408 3.443612 3.954232 3.460756 2.121829 2.179212 1.093253 4.618720 5.402214 5.099031 5.738042 4.647263 4.218802 4.064912 4.550554 4.230380 4.710577 4.548369 4.117004 4.310909 3.799592 2.473712 2.468370 2.481274 2.548878 1.757704 0.000000 8.554159 8.954752 4.034698 5.116487 2.099966 2.821267 4.178147 2.639898 4.495842 4.075709 1.090340 3.473939 2.173961 3.499764 4.769998 5.556734 6.382611 5.838982 7.313557 6.851386 7.520778 2.558766 4.856825 4.725772 2.900139 2.357743 4.441859 5.581130 4.646265 4.676049 0.000000 8.762205 8.746501 3.299653 5.023694 2.111907 2.629602 4.074774 3.413041 4.903144 4.627084 1.086535 2.491754 2.143922 2.748101 4.426104 5.223037 6.345246 5.225473 7.281908 6.334943 7.275647 2.887594 4.699192 4.306527 3.681364 3.604593 5.141065 5.903356 4.876169 5.490273 1.767788 0.000000 9.267731 8.054326 5.317452 7.339789 3.450278 2.136632 2.634981 4.645590 4.100399 4.893049 4.042787 1.091921 5.394304 5.619200 6.329545 6.313455 7.378829 5.560838 7.737643 6.036658 7.126608 2.582129 2.373224 2.861048 5.509094 4.857342 4.372992 4.721619 5.114417 5.908602 4.387790 3.531618 0.000000 8.335772 7.352443 3.727863 5.883518 2.713294 2.174024 2.862984 4.126346 4.255819 4.529982 3.236519 1.094603 4.255850 4.117036 4.836214 4.938859 6.158505 4.222484 6.689331 4.969803 6.171085 3.073536 3.211111 2.613035 4.725252 4.654369 4.826606 4.926030 4.463085 5.614090 3.980007 2.689950 1.765485 0.000000 9.536434 8.844470 4.606536 6.618635 2.911546 2.200104 3.480097 4.311543 4.737668 5.083918 2.817629 1.089809 4.123875 4.473555 5.773079 6.169989 7.328449 5.720604 7.984486 6.546241 7.633364 2.466681 3.648161 3.764862 4.972387 4.439260 4.931246 5.607221 5.363541 6.069678 3.167098 2.030602 1.756722 1.778230 0.000000 7.151987 8.248736 2.749091 2.837224 2.854184 4.330788 5.287037 2.842104 5.304659 4.186490 2.188837 5.023605 1.091152 2.155876 2.966289 4.138236 4.806803 4.955320 6.023533 6.146329 6.605301 4.550287 6.263366 5.435621 2.110759 3.177661 5.591110 6.229615 4.329756 4.582209 2.552373 3.068824 6.076333 5.007761 4.964667 0.000000 8.770676 9.580784 3.372881 4.063395 3.463733 4.650559 5.934803 4.030223 6.304581 5.477001 2.112733 4.893496 1.094552 2.120699 4.092300 5.376547 6.283089 5.955816 7.507453 7.238536 7.926749 4.776386 6.760756 6.119775 3.627214 4.169924 6.508645 7.310905 5.672434 6.029915 2.418844 2.454897 5.957983 4.919308 4.473031 1.749110 0.000000 8.297614 8.524463 2.022412 3.705241 3.507814 4.503762 5.561479 4.580929 6.320597 5.633261 2.794203 4.216649 2.175045 1.089967 3.227361 4.358872 5.611842 4.552036 6.752378 5.900346 6.875056 5.127104 6.364169 5.317251 4.323011 5.185963 6.872209 7.155912 5.417321 6.455460 3.769677 2.534141 5.249343 3.697805 4.017051 3.072541 2.499059 0.000000 7.657290 8.531741 2.091957 2.457065 4.181062 5.524460 6.444571 4.734626 6.842469 5.799137 3.505972 5.632623 2.171920 1.089171 2.577849 4.024982 5.006117 4.730801 6.324473 6.106986 6.793471 6.076665 7.395666 6.209799 4.081020 5.366901 7.394195 7.644733 5.521153 6.389454 4.324151 3.741539 6.703174 5.171271 5.525956 2.488847 2.462839 1.780607 0.000000 2.830640 4.896699 3.948795 2.545291 5.208573 6.416826 6.227646 4.551926 5.713920 4.331702 5.900302 7.298598 5.281203 4.954042 2.653122 2.150631 1.082404 3.400112 2.145494 3.871188 3.396214 7.065230 7.277410 5.815539 3.828228 5.453942 6.480816 5.913310 3.582952 4.296895 6.514126 6.665391 8.096123 6.869641 7.875584 4.641542 6.211551 5.860720 4.946509 0.000000 5.622304 4.844683 2.446158 3.960675 3.683255 4.217880 4.071494 4.337366 4.704118 4.216221 4.562055 4.265720 4.642181 3.806168 2.762997 2.159534 3.402600 1.081590 3.871874 2.138084 3.387206 5.274464 4.883187 3.170187 4.381351 5.375181 5.709437 4.986212 3.379831 5.097612 5.549298 4.642114 4.885722 3.402608 4.988912 4.923938 5.622949 3.912476 4.449094 4.297982 0.000000 4.900293 2.824232 4.771588 5.756606 5.247988 5.347408 4.455457 5.505187 4.783843 4.667345 6.502502 5.586371 6.812356 6.187122 4.671986 3.397277 3.871213 2.148731 3.397552 1.082480 2.144497 6.351773 5.006357 3.421371 5.744690 6.496293 5.874265 4.500063 3.710579 5.352061 7.329367 6.666873 5.814197 4.888133 6.558771 6.913356 7.859716 6.358800 6.808273 4.953611 2.468355 0.000000 6.437507 6.314109 2.096690 3.773618 1.026027 2.076708 2.690117 2.070986 3.272989 2.717254 2.068783 2.685745 2.677842 2.771004 2.832559 3.073924 4.142036 2.979123 4.911393 3.986074 4.843722 2.931877 3.675642 2.541289 2.383482 2.935585 3.947077 4.086580 2.593103 3.700243 2.932409 2.449580 3.617907 2.447404 3.213661 3.010329 3.684683 3.071303 3.760229 4.667871 2.676561 4.437986 0.000000 C16H22Cl2NO2(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 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:4.1871,-.8395,1.3367;4.2146,1.5278,-.8609;-1.5525,-1.7476,-1.0486;-.4725,-3.2257,.2735;-2.5449,.5576,.384;-2.8906,2.004,-.0001;-1.608,2.8427,-.0176;-1.7669,.4939,1.6841;-.8304,2.7929,1.2963;-.5052,1.3431,1.6457;-3.7675,-.3423,.4415;-3.5943,2.0585,-1.3535;-3.4612,-1.8393,.4846;-2.8394,-2.3893,-.7908;-.465,-2.2252,-.4118;.7145,-1.3412,-.6073;1.7921,-1.498,.2648;.7355,-.3249,-1.5685;2.8732,-.6283,.199;1.821,.5351,-1.6438;2.8866,.3968,-.7551;-3.5535,2.3502,.797;-1.9005,3.8685,-.2542;-.9726,2.4955,-.8419;-1.5284,-.5514,1.8685;-2.4545,.8387,2.4587;-1.4285,3.2433,2.0967;.0877,3.3796,1.2095;.1984,.9318,.9156;-.0289,1.2641,2.6265;-4.3288,-.0309,1.3229;-4.3633,-.1292,-.4418;-3.6427,3.1019,-1.6717;-3.0307,1.5054,-2.1115;-4.6163,1.6811,-1.326;-2.8509,-2.1117,1.3471;-4.4239,-2.3428,.618;-3.4363,-2.1433,-1.669;-2.7003,-3.4681,-.7342;1.7751,-2.2843,1.0085;-.0907,-.2015,-2.2554;1.8463,1.3228,-2.3859;-1.9366,.1945,-.3581; 0.3797116 0.1727214 0.1429263 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= 610 RedAO= T EigKep= 1.05D-06 NBF= 610 NBsUse= 609 1.00D-06 EigRej= 5.79D-07 NBFU= 609 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= 627 627 627 627 627 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1748.77712045871 -1748.77712045874 -0.000000000029 -1748.77712046 2 1.742845495654e+03 -8.260053937573e+03 2.683351444135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769118 LenY= 1414370326 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. PT1292S 2024-12-24T04:32:20.000 -101.58041 -101.57810 -19.19618 -19.14092 -14.43666 -10.33535 -10.27527 -10.27185 -10.24666 -10.24383 -10.23759 -10.23227 -10.22340 -10.21813 -10.21406 -10.21322 -10.19810 -10.18527 -10.18439 -10.18042 -10.17779 -9.49501 -9.49268 -7.25974 -7.25746 -7.24994 -7.24921 -7.24752 -7.24694 -1.13676 -1.05158 -1.01645 -0.94074 -0.88255 -0.87237 -0.84035 -0.81207 -0.81086 -0.78556 -0.77065 -0.73482 -0.72247 -0.68400 -0.66655 -0.64686 -0.64478 -0.63720 -0.60929 -0.58050 -0.56353 -0.53676 -0.52899 -0.52494 -0.51301 -0.50363 -0.49915 -0.49611 -0.48275 -0.47931 -0.47050 -0.46353 -0.46206 -0.45447 -0.44164 -0.43427 -0.43110 -0.41744 -0.41559 -0.40410 -0.40193 -0.40025 -0.39694 -0.39577 -0.38609 -0.37343 -0.37075 -0.36717 -0.36085 -0.35050 -0.34332 -0.34085 -0.33814 -0.33350 -0.33193 -0.31484 -0.28712 -0.27620 -0.08486 -0.05167 -0.02740 -0.00879 -0.00090 0.00125 0.00361 0.01000 0.01597 0.02066 0.02412 0.02547 0.02771 0.02858 0.04053 0.04387 0.04619 0.04767 0.05101 0.05198 0.05557 0.06395 0.06440 0.06885 0.07282 0.07662 0.07793 0.07867 0.08403 0.08826 0.09013 0.09325 0.09845 0.10332 0.10590 0.10835 0.11113 0.11371 0.11547 0.11845 0.12238 0.12612 0.12756 0.13106 0.13152 0.13562 0.14131 0.14194 0.14568 0.14707 0.14862 0.15373 0.15538 0.15771 0.16177 0.16353 0.16781 0.16857 0.17249 0.17521 0.17607 0.18051 0.18433 0.18492 0.18723 0.18919 0.19116 0.19382 0.19488 0.19917 0.20177 0.20404 0.20985 0.21367 0.21588 0.21878 0.21960 0.22159 0.22492 0.22744 0.22906 0.22994 0.23688 0.23891 0.24031 0.24528 0.24634 0.24834 0.25177 0.25615 0.25835 0.26021 0.26295 0.26946 0.27076 0.27271 0.27474 0.27871 0.28052 0.28403 0.28858 0.29028 0.29265 0.29541 0.30051 0.30390 0.30870 0.31007 0.31556 0.32110 0.32384 0.33097 0.33308 0.33859 0.34649 0.34885 0.35151 0.36060 0.37419 0.37502 0.38061 0.38180 0.38451 0.39337 0.40727 0.41850 0.42064 0.42860 0.43247 0.43684 0.44662 0.44897 0.45373 0.45875 0.46916 0.47614 0.47931 0.48463 0.49304 0.49661 0.50472 0.51115 0.51565 0.52438 0.52816 0.53851 0.55465 0.55730 0.56349 0.57470 0.57879 0.58155 0.58695 0.58870 0.59608 0.60173 0.60537 0.61114 0.61755 0.62074 0.62717 0.62927 0.63246 0.63806 0.63993 0.64394 0.65136 0.65697 0.65923 0.66207 0.67377 0.67740 0.67982 0.68525 0.68958 0.69730 0.69888 0.70310 0.70901 0.71100 0.71428 0.72192 0.72231 0.73169 0.73621 0.74429 0.74724 0.74779 0.75710 0.76182 0.76820 0.76989 0.77383 0.78249 0.79189 0.79347 0.79961 0.81429 0.82807 0.83597 0.84056 0.84333 0.84859 0.85084 0.85586 0.86658 0.87099 0.88417 0.89033 0.89247 0.90092 0.90877 0.91258 0.92141 0.92595 0.93489 0.94045 0.94810 0.95596 0.96283 0.96778 0.96984 0.98385 0.98983 0.99716 1.00842 1.01341 1.02872 1.04608 1.05332 1.07392 1.07909 1.08202 1.08849 1.09591 1.11659 1.13412 1.13972 1.14449 1.16030 1.16903 1.17964 1.19222 1.20154 1.22270 1.22662 1.23213 1.24360 1.24683 1.24975 1.25776 1.27496 1.28462 1.30339 1.30757 1.31820 1.32324 1.34378 1.36479 1.37698 1.39282 1.41130 1.42189 1.43650 1.45737 1.46181 1.47941 1.48689 1.49272 1.50309 1.51901 1.52404 1.53095 1.53169 1.54734 1.54958 1.55210 1.55978 1.57129 1.58080 1.58262 1.58918 1.59510 1.59925 1.60496 1.60853 1.61293 1.62242 1.62703 1.63380 1.63744 1.64670 1.65184 1.66043 1.66549 1.66789 1.67719 1.68628 1.69326 1.70044 1.70239 1.71467 1.72131 1.73059 1.73389 1.74309 1.74891 1.76071 1.76510 1.77213 1.78269 1.79839 1.80595 1.80792 1.81841 1.83236 1.84025 1.84372 1.85611 1.86170 1.88155 1.88953 1.89042 1.90288 1.91156 1.91532 1.92724 1.93653 1.94158 1.94804 1.95663 1.96500 1.97818 1.99880 2.00367 2.01061 2.02708 2.03714 2.06129 2.06941 2.07919 2.09507 2.11741 2.12589 2.13638 2.14680 2.15348 2.16769 2.18869 2.19451 2.19994 2.21971 2.23511 2.24838 2.25544 2.25881 2.27047 2.27522 2.28989 2.29396 2.30307 2.30990 2.31449 2.31837 2.33870 2.34174 2.37371 2.38507 2.40559 2.41726 2.41923 2.42562 2.44562 2.47669 2.48331 2.48769 2.49258 2.50215 2.51109 2.52105 2.52721 2.53723 2.54341 2.54892 2.56000 2.56540 2.58063 2.58899 2.61075 2.61290 2.62525 2.64583 2.65774 2.66785 2.68438 2.68919 2.69586 2.69922 2.71820 2.72450 2.72711 2.74087 2.74325 2.74711 2.75901 2.77366 2.77658 2.79046 2.79437 2.79719 2.80824 2.81746 2.82598 2.83131 2.83627 2.84413 2.85743 2.87117 2.87989 2.88334 2.89389 2.90727 2.90876 2.91806 2.93705 2.94700 2.96019 2.98093 3.00120 3.00594 3.02012 3.02789 3.04426 3.08518 3.09202 3.11613 3.12678 3.14685 3.15701 3.17893 3.19776 3.20555 3.22835 3.24083 3.25486 3.28537 3.31757 3.34910 3.35939 3.36291 3.38234 3.42628 3.44805 3.52568 3.53692 3.57540 3.59549 3.62252 3.66310 3.69967 3.76445 3.77577 3.79485 3.80330 3.80951 3.81821 3.83713 3.84595 3.85906 3.86658 3.88211 4.00847 4.06318 4.06866 4.09840 4.11807 4.13863 4.14905 4.17355 4.27416 4.28751 4.32427 4.34392 4.67882 4.71456 4.72857 4.81200 5.08555 5.13863 5.21731 5.40444 5.64748 5.88537 9.75949 9.79129 23.52057 23.79892 23.82799 23.85392 23.86474 23.88733 23.89677 23.90765 23.92676 23.94544 23.94871 23.97629 23.98059 23.99463 24.06138 24.13785 25.83410 25.90416 26.09537 26.19357 26.59421 26.79782 35.48207 49.90452 50.02229 215.75236 215.78725 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 Cl Cl O O N 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 0.535025 0.509673 -0.033352 -0.289917 0.141611 -0.074663 -0.162144 -0.274050 -0.685130 -0.137302 -0.253645 -0.639333 -0.277346 -0.320661 -0.355425 0.247118 -0.131486 -0.637827 -0.169570 -0.939796 0.449455 0.220230 0.185942 0.184226 0.210374 0.229180 0.172950 0.179473 0.189534 0.188199 0.221305 0.202763 0.181873 0.191798 0.180638 0.205468 0.207000 0.209040 0.213330 0.192748 0.181459 0.195873 0.355364 1.00000 -15.2930 4.4715 -0.3042 15.9362 -98.8628 -133.5877 -127.2713 -1.9867 -3.2770 2.0485 21.0445 -13.6804 -7.3640 -1.9867 -3.2770 2.0485 -222.5518 54.2371 6.8227 -46.4638 -10.4087 5.8893 -20.2802 6.2810 -10.6248 -8.3126 -5929.7344 -2683.3577 -1058.0047 88.8029 13.9311 8.0381 29.7554 -1.7131 -8.5071 -1343.4393 -1199.5466 -603.4655 -3.1619 25.5627 5.6958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction piperalin CONF2 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1748.7771205 RMSD=7.131e-10 Dipole=-5.0635454,-3.2152025,1.8256845 Quadrupole=12.2917442,-6.2476133,-6.0441309,8.6039282,-3.3674063,0.9256749 PG=C01 [X(C16H22Cl2N1O2)] 0 3.3821824037 1.7851848135 -2.5973187602 0 4.5006710239 0.1451389893 -0.0490078483 0 -1.8928135133 1.6959568196 0.8120659522 0 -1.5559702716 3.0260252967 -0.9813977234 0 -2.3306780745 -1.0745986006 0.1164664302 0 -2.1403390586 -2.4153324312 0.8412539978 0 -0.6744626444 -2.847739464 0.727596322 0 -1.830630321 -1.1349962192 -1.3138527287 0 -0.1727643291 -2.9247776151 -0.7131961751 0 -0.3777290795 -1.5776237126 -1.400796715 0 -3.7659572223 -0.5791489299 0.1664741687 0 -2.5651051808 -2.3129470249 2.3037914906 0 -3.9542049592 0.8841397654 -0.2336447003 0 -3.3396342641 1.8835311678 0.7354554442 0 -1.1261252487 2.2703993426 -0.135800274 0 0.285928418 1.8131269197 -0.0473623275 0 1.1059614267 2.02729347 -1.1555932776 0 0.7775747058 1.1159661026 1.061423225 0 2.400573078 1.5242143706 -1.171280989 0 2.0748479348 0.6254765105 1.0520256688 0 2.8867008466 0.8149831612 -0.0656889381 0 -2.7805026647 -3.1155964808 0.2985741305 0 -0.5895620116 -3.8203413204 1.2181807948 0 -0.0560207408 -2.147130093 1.3022988714 0 -1.9638250413 -0.1456100825 -1.7461822579 0 -2.4907658984 -1.834926333 -1.8297125393 0 -0.7201885693 -3.705441253 -1.2536507655 0 0.8841713976 -3.2029738263 -0.7262933835 0 0.2694365069 -0.8227861293 -0.9439011855 0 -0.1137336313 -1.6240909927 -2.4606785244 0 -4.335295835 -1.2411648278 -0.4865422304 0 -4.1154188402 -0.7139406063 1.1864083412 0 -2.2330811312 -3.2160366246 2.8200083924 0 -2.0888885395 -1.4566758483 2.7918205115 0 -3.6443525038 -2.2422901994 2.4376424164 0 -3.6062959204 1.0831776221 -1.2485122464 0 -5.0343333276 1.0611715184 -0.2387548866 0 -3.68071653 1.7165309216 1.7571214202 0 -3.5558365393 2.9097108753 0.4413368634 0 0.7248772495 2.5663678719 -2.0133646471 0 0.1527604887 0.9534342841 1.9291953929 0 2.4638857948 0.0868510823 1.9065983354 0 -1.755739854 -0.387030091 0.6158936593 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.3822,1.7852,-2.5973;4.5007,.1451,-.049;-1.8928,1.696,.8121;-1.556,3.026,-.9814;-2.3307,-1.0746,.1165;-2.1403,-2.4153,.8413;-.6745,-2.8477,.7276;-1.8306,-1.135,-1.3139;-.1728,-2.9248,-.7132;-.3777,-1.5776,-1.4008;-3.766,-.5791,.1665;-2.5651,-2.3129,2.3038;-3.9542,.8841,-.2336;-3.3396,1.8835,.7355;-1.1261,2.2704,-.1358;.2859,1.8131,-.0474;1.106,2.0273,-1.1556;.7776,1.116,1.0614;2.4006,1.5242,-1.1713;2.0748,.6255,1.052;2.8867,.815,-.0657;-2.7805,-3.1156,.2986;-.5896,-3.8203,1.2182;-.056,-2.1471,1.3023;-1.9638,-.1456,-1.7462;-2.4908,-1.8349,-1.8297;-.7202,-3.7054,-1.2537;.8842,-3.203,-.7263;.2694,-.8228,-.9439;-.1137,-1.6241,-2.4607;-4.3353,-1.2412,-.4865;-4.1154,-.7139,1.1864;-2.2331,-3.216,2.82;-2.0889,-1.4567,2.7918;-3.6444,-2.2423,2.4376;-3.6063,1.0832,-1.2485;-5.0343,1.0612,-.2388;-3.6807,1.7165,1.7571;-3.5558,2.9097,.4413;.7249,2.5664,-2.0134;.1528,.9534,1.9292;2.4639,.0869,1.9066;-1.7557,-.387,.6159; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 piperalin CONF2 octanol 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 631 A 610 A 610 966 631 87 87 2085.1413422267 43 43 43 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 -0.0573620064 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.230272 0.000000 6.281516 6.634993 0.000000 5.341932 6.771393 2.258109 0.000000 6.941165 6.941360 2.889907 4.315159 0.000000 7.743796 7.172977 4.118837 5.768182 1.535940 0.000000 6.998244 6.028469 4.704964 6.180520 2.502111 1.532543 0.000000 6.111314 6.582094 3.540860 4.183308 1.516413 2.525800 2.904777 0.000000 6.194458 5.630855 5.161025 6.115329 2.961097 2.558750 1.527586 2.512494 0.000000 5.184311 5.347339 4.231852 4.770506 2.523714 2.972430 2.496258 1.521315 1.526312 0.000000 8.020257 8.301094 3.016880 4.381659 1.519209 2.543527 3.875397 2.499165 4.380277 3.864373 0.000000 8.728448 7.842388 4.329957 6.349445 2.524451 1.526409 2.518913 3.874838 3.898698 4.364549 3.002703 0.000000 7.760246 8.489119 2.449876 3.301263 2.568087 3.915614 5.060397 3.123032 5.388610 4.495965 1.528642 4.311559 0.000000 7.503324 8.068939 1.460939 2.726598 3.186169 4.464273 5.430297 3.948198 5.936960 5.031506 2.563257 4.546427 1.521721 0.000000 5.159394 6.015405 1.347682 1.212754 3.564211 4.892785 5.210067 3.671628 5.313393 4.119174 3.896153 5.387888 3.151083 2.410057 0.000000 4.011215 4.532796 2.345051 2.395023 3.900311 4.955429 4.821471 3.843859 4.806399 3.710716 4.710253 5.539025 4.344704 3.709780 1.486881 0.000000 2.705249 4.036222 3.601960 2.848454 4.801079 5.853443 5.521074 4.318413 5.133601 3.906007 5.681285 6.654454 5.268973 4.833224 2.466027 1.395169 0.000000 4.540730 4.004623 2.744001 3.642372 3.918259 4.586149 4.234479 4.184675 4.514424 3.827882 4.931332 4.947164 4.911281 4.200812 2.527871 1.398983 2.419404 0.000000 1.750784 2.751683 4.732476 4.236240 5.549492 6.339575 5.672350 4.999481 5.159984 4.170496 6.651302 7.173416 6.455390 6.059268 3.750548 2.412133 1.389012 2.790297 0.000000 4.046203 2.706957 4.116533 4.804195 4.813957 5.201802 4.441530 4.893813 4.557639 4.109151 6.029123 5.632976 6.170035 5.567723 3.789846 2.412343 2.788801 1.386934 2.420107 0.000000 2.756074 1.747532 4.938656 5.046242 5.552003 6.043891 5.169790 5.254859 4.874977 4.261876 6.801130 6.717185 6.843317 6.367957 4.269183 2.785793 2.414254 2.410267 1.400594 1.394383 0.000000 8.389430 7.985531 4.919625 6.391974 2.097898 1.093014 2.165921 2.724877 2.803639 3.320624 2.724360 2.170608 4.202228 5.049235 5.651070 5.815065 6.608216 5.581037 7.108577 6.175577 6.906471 0.000000 7.858417 6.575810 5.682688 7.255675 3.432836 2.126272 1.092628 3.893908 2.169325 3.454519 4.658423 2.711745 5.963284 6.350597 6.262451 5.839867 6.534863 5.124526 6.573790 5.185748 5.934556 2.478419 0.000000 6.518540 5.276738 4.287593 5.850355 2.780394 2.151483 1.097090 3.319323 2.163466 2.781108 4.184769 2.706656 5.171418 5.229690 4.767370 4.197874 4.981691 3.376492 5.062827 3.505793 4.393759 3.060750 1.758231 0.000000 5.747364 6.689891 3.152942 3.287934 2.113542 3.446393 3.883753 1.087904 3.463918 2.164637 2.663436 4.632621 2.703658 3.488379 3.021948 3.432788 3.807085 4.121832 4.708163 4.973472 5.222490 3.697135 4.917286 4.115706 0.000000 6.941610 7.481428 4.450132 5.022184 2.095552 2.755673 3.296146 1.091692 2.794193 2.171428 2.681017 4.161717 3.475976 4.596476 4.645996 4.918851 5.320491 5.267683 5.970139 5.933197 6.249076 2.500733 4.104400 3.979315 1.771562 0.000000 6.984402 6.598144 5.900622 6.788615 3.375238 2.840745 2.159417 2.800695 1.095993 2.160217 4.589898 4.242423 5.706446 6.484956 6.093033 5.737769 6.017365 5.554172 6.090586 5.646700 5.903824 2.646170 2.477946 3.066322 3.802843 2.639246 0.000000 5.884091 4.974700 5.837612 6.694759 3.946579 3.496462 2.160863 3.462933 1.093013 2.165435 5.413427 4.676652 6.352723 6.771246 5.860699 5.097069 5.252541 4.675525 4.984355 4.386019 4.537676 3.806287 2.516746 2.472641 4.301015 3.805166 1.761973 0.000000 4.384574 4.431823 3.755371 4.259914 2.819288 3.395586 2.790212 2.155138 2.160355 1.094238 4.192457 4.560999 4.610554 4.813500 3.488326 2.784258 2.977842 2.835188 3.178342 3.056256 3.209925 4.012836 3.794445 2.627779 2.467728 3.070473 3.063495 2.467903 0.000000 4.885004 5.499005 4.989860 5.088408 3.443612 3.954232 3.460756 2.121829 2.179212 1.093253 4.618720 5.402214 5.099031 5.738042 4.647263 4.218802 4.064912 4.550554 4.230380 4.710577 4.548369 4.117004 4.310909 3.799592 2.473712 2.468370 2.481274 2.548878 1.757704 0.000000 8.554159 8.954752 4.034698 5.116487 2.099966 2.821267 4.178147 2.639898 4.495842 4.075709 1.090340 3.473939 2.173961 3.499764 4.769998 5.556734 6.382611 5.838982 7.313557 6.851386 7.520778 2.558766 4.856825 4.725772 2.900139 2.357743 4.441859 5.581130 4.646265 4.676049 0.000000 8.762205 8.746501 3.299653 5.023694 2.111907 2.629602 4.074774 3.413041 4.903144 4.627084 1.086535 2.491754 2.143922 2.748101 4.426104 5.223037 6.345246 5.225473 7.281908 6.334943 7.275647 2.887594 4.699192 4.306527 3.681364 3.604593 5.141065 5.903356 4.876169 5.490273 1.767788 0.000000 9.267731 8.054326 5.317452 7.339789 3.450278 2.136632 2.634981 4.645590 4.100399 4.893049 4.042787 1.091921 5.394304 5.619200 6.329545 6.313455 7.378829 5.560838 7.737643 6.036658 7.126608 2.582129 2.373224 2.861048 5.509094 4.857342 4.372992 4.721619 5.114417 5.908602 4.387790 3.531618 0.000000 8.335772 7.352443 3.727863 5.883518 2.713294 2.174024 2.862984 4.126346 4.255819 4.529982 3.236519 1.094603 4.255850 4.117036 4.836214 4.938859 6.158505 4.222484 6.689331 4.969803 6.171085 3.073536 3.211111 2.613035 4.725252 4.654369 4.826606 4.926030 4.463085 5.614090 3.980007 2.689950 1.765485 0.000000 9.536434 8.844470 4.606536 6.618635 2.911546 2.200104 3.480097 4.311543 4.737668 5.083918 2.817629 1.089809 4.123875 4.473555 5.773079 6.169989 7.328449 5.720604 7.984486 6.546241 7.633364 2.466681 3.648161 3.764862 4.972387 4.439260 4.931246 5.607221 5.363541 6.069678 3.167098 2.030602 1.756722 1.778230 0.000000 7.151987 8.248736 2.749091 2.837224 2.854184 4.330788 5.287037 2.842104 5.304659 4.186490 2.188837 5.023605 1.091152 2.155876 2.966289 4.138236 4.806803 4.955320 6.023533 6.146329 6.605301 4.550287 6.263366 5.435621 2.110759 3.177661 5.591110 6.229615 4.329756 4.582209 2.552373 3.068824 6.076333 5.007761 4.964667 0.000000 8.770676 9.580784 3.372881 4.063395 3.463733 4.650559 5.934803 4.030223 6.304581 5.477001 2.112733 4.893496 1.094552 2.120699 4.092300 5.376547 6.283089 5.955816 7.507453 7.238536 7.926749 4.776386 6.760756 6.119775 3.627214 4.169924 6.508645 7.310905 5.672434 6.029915 2.418844 2.454897 5.957983 4.919308 4.473031 1.749110 0.000000 8.297614 8.524463 2.022412 3.705241 3.507814 4.503762 5.561479 4.580929 6.320597 5.633261 2.794203 4.216649 2.175045 1.089967 3.227361 4.358872 5.611842 4.552036 6.752378 5.900346 6.875056 5.127104 6.364169 5.317251 4.323011 5.185963 6.872209 7.155912 5.417321 6.455460 3.769677 2.534141 5.249343 3.697805 4.017051 3.072541 2.499059 0.000000 7.657290 8.531741 2.091957 2.457065 4.181062 5.524460 6.444571 4.734626 6.842469 5.799137 3.505972 5.632623 2.171920 1.089171 2.577849 4.024982 5.006117 4.730801 6.324473 6.106986 6.793471 6.076665 7.395666 6.209799 4.081020 5.366901 7.394195 7.644733 5.521153 6.389454 4.324151 3.741539 6.703174 5.171271 5.525956 2.488847 2.462839 1.780607 0.000000 2.830640 4.896699 3.948795 2.545291 5.208573 6.416826 6.227646 4.551926 5.713920 4.331702 5.900302 7.298598 5.281203 4.954042 2.653122 2.150631 1.082404 3.400112 2.145494 3.871188 3.396214 7.065230 7.277410 5.815539 3.828228 5.453942 6.480816 5.913310 3.582952 4.296895 6.514126 6.665391 8.096123 6.869641 7.875584 4.641542 6.211551 5.860720 4.946509 0.000000 5.622304 4.844683 2.446158 3.960675 3.683255 4.217880 4.071494 4.337366 4.704118 4.216221 4.562055 4.265720 4.642181 3.806168 2.762997 2.159534 3.402600 1.081590 3.871874 2.138084 3.387206 5.274464 4.883187 3.170187 4.381351 5.375181 5.709437 4.986212 3.379831 5.097612 5.549298 4.642114 4.885722 3.402608 4.988912 4.923938 5.622949 3.912476 4.449094 4.297982 0.000000 4.900293 2.824232 4.771588 5.756606 5.247988 5.347408 4.455457 5.505187 4.783843 4.667345 6.502502 5.586371 6.812356 6.187122 4.671986 3.397277 3.871213 2.148731 3.397552 1.082480 2.144497 6.351773 5.006357 3.421371 5.744690 6.496293 5.874265 4.500063 3.710579 5.352061 7.329367 6.666873 5.814197 4.888133 6.558771 6.913356 7.859716 6.358800 6.808273 4.953611 2.468355 0.000000 6.437507 6.314109 2.096690 3.773618 1.026027 2.076708 2.690117 2.070986 3.272989 2.717254 2.068783 2.685745 2.677842 2.771004 2.832559 3.073924 4.142036 2.979123 4.911393 3.986074 4.843722 2.931877 3.675642 2.541289 2.383482 2.935585 3.947077 4.086580 2.593103 3.700243 2.932409 2.449580 3.617907 2.447404 3.213661 3.010329 3.684683 3.071303 3.760229 4.667871 2.676561 4.437986 0.000000 C16H22Cl2NO2(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 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:4.1871,-.8395,1.3367;4.2146,1.5278,-.8609;-1.5525,-1.7476,-1.0486;-.4725,-3.2257,.2735;-2.5449,.5576,.384;-2.8906,2.004,-.0001;-1.608,2.8427,-.0176;-1.7669,.4939,1.6841;-.8304,2.7929,1.2963;-.5052,1.3431,1.6457;-3.7675,-.3423,.4415;-3.5943,2.0585,-1.3535;-3.4612,-1.8393,.4846;-2.8394,-2.3893,-.7908;-.465,-2.2252,-.4118;.7145,-1.3412,-.6073;1.7921,-1.498,.2648;.7355,-.3249,-1.5685;2.8732,-.6283,.199;1.821,.5351,-1.6438;2.8866,.3968,-.7551;-3.5535,2.3502,.797;-1.9005,3.8685,-.2542;-.9726,2.4955,-.8419;-1.5284,-.5514,1.8685;-2.4545,.8387,2.4587;-1.4285,3.2433,2.0967;.0877,3.3796,1.2095;.1984,.9318,.9156;-.0289,1.2641,2.6265;-4.3288,-.0309,1.3229;-4.3633,-.1292,-.4418;-3.6427,3.1019,-1.6717;-3.0307,1.5054,-2.1115;-4.6163,1.6811,-1.326;-2.8509,-2.1117,1.3471;-4.4239,-2.3428,.618;-3.4363,-2.1433,-1.669;-2.7003,-3.4681,-.7342;1.7751,-2.2843,1.0085;-.0907,-.2015,-2.2554;1.8463,1.3228,-2.3859;-1.9366,.1945,-.3581; 0.3797116 0.1727214 0.1429263 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= 610 RedAO= T EigKep= 1.05D-06 NBF= 610 NBsUse= 609 1.00D-06 EigRej= 5.79D-07 NBFU= 609 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= 627 627 627 627 627 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1748.77712045871 -1748.77712046 1 1.742845495736e+03 -8.260053936966e+03 2.683351443446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769118 LenY= 1414370326 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 4.5711 271.23 0.0577 0.000 86 88 -0.35321 86 89 0.16452 87 88 0.54581 87 89 0.21697 -1748.60913481 2 Singlet-A 4.8697 254.61 0.2156 0.000 85 88 0.36290 86 88 0.45418 87 88 0.34033 87 89 -0.16518 3 Singlet-A 5.0036 247.79 0.1126 0.000 85 88 0.57918 86 88 -0.26207 87 88 -0.23503 87 89 0.13987 4 Singlet-A 5.6733 218.54 0.1588 0.000 86 88 0.21401 86 89 0.11756 87 89 0.40731 87 90 0.50027 5 Singlet-A 5.7011 217.47 0.1884 0.000 86 88 -0.21079 87 89 -0.42989 87 90 0.48671 6 Singlet-A 5.8851 210.67 0.0008 0.000 83 88 0.16811 84 88 0.67395 7 Singlet-A 6.0164 206.08 0.3692 0.000 83 88 0.22809 86 89 0.60122 87 88 -0.10605 87 89 -0.17873 8 Singlet-A 6.0469 205.04 0.0143 0.000 86 90 0.69121 9 Singlet-A 6.1421 201.86 0.0665 0.000 83 88 0.62708 84 88 -0.16272 86 89 -0.22299 10 Singlet-A 6.3038 196.68 0.0011 0.000 79 88 0.26303 81 88 -0.31925 82 88 0.56263 PT35486.600S 2024-12-24T05:46:42.000 -101.58041 -101.57810 -19.19618 -19.14092 -14.43666 -10.33535 -10.27527 -10.27185 -10.24666 -10.24383 -10.23759 -10.23227 -10.22340 -10.21813 -10.21406 -10.21322 -10.19810 -10.18527 -10.18439 -10.18042 -10.17779 -9.49501 -9.49268 -7.25974 -7.25746 -7.24994 -7.24921 -7.24752 -7.24694 -1.13676 -1.05158 -1.01645 -0.94074 -0.88255 -0.87237 -0.84035 -0.81207 -0.81086 -0.78556 -0.77065 -0.73482 -0.72247 -0.68400 -0.66655 -0.64686 -0.64478 -0.63720 -0.60929 -0.58050 -0.56353 -0.53676 -0.52899 -0.52494 -0.51301 -0.50363 -0.49915 -0.49611 -0.48275 -0.47931 -0.47050 -0.46353 -0.46206 -0.45447 -0.44164 -0.43427 -0.43110 -0.41744 -0.41559 -0.40410 -0.40193 -0.40025 -0.39694 -0.39577 -0.38609 -0.37343 -0.37075 -0.36717 -0.36085 -0.35050 -0.34332 -0.34085 -0.33814 -0.33350 -0.33193 -0.31484 -0.28712 -0.27620 -0.08486 -0.05167 -0.02740 -0.00879 -0.00090 0.00125 0.00361 0.01000 0.01597 0.02066 0.02412 0.02547 0.02771 0.02858 0.04053 0.04387 0.04619 0.04767 0.05101 0.05198 0.05557 0.06395 0.06440 0.06885 0.07282 0.07662 0.07793 0.07867 0.08403 0.08826 0.09013 0.09325 0.09845 0.10332 0.10590 0.10835 0.11113 0.11371 0.11547 0.11845 0.12238 0.12612 0.12756 0.13106 0.13152 0.13562 0.14131 0.14194 0.14568 0.14707 0.14862 0.15373 0.15538 0.15771 0.16177 0.16353 0.16781 0.16857 0.17249 0.17521 0.17607 0.18051 0.18433 0.18492 0.18723 0.18919 0.19116 0.19382 0.19488 0.19917 0.20177 0.20404 0.20985 0.21367 0.21588 0.21878 0.21960 0.22159 0.22492 0.22744 0.22906 0.22994 0.23688 0.23891 0.24031 0.24528 0.24634 0.24834 0.25177 0.25615 0.25835 0.26021 0.26295 0.26946 0.27076 0.27271 0.27474 0.27871 0.28052 0.28403 0.28858 0.29028 0.29265 0.29541 0.30051 0.30390 0.30870 0.31007 0.31556 0.32110 0.32384 0.33097 0.33308 0.33859 0.34649 0.34885 0.35151 0.36060 0.37419 0.37502 0.38061 0.38180 0.38451 0.39337 0.40727 0.41850 0.42064 0.42860 0.43247 0.43684 0.44662 0.44897 0.45373 0.45875 0.46916 0.47614 0.47931 0.48463 0.49304 0.49661 0.50472 0.51115 0.51565 0.52438 0.52816 0.53851 0.55465 0.55730 0.56349 0.57470 0.57879 0.58155 0.58695 0.58870 0.59608 0.60173 0.60537 0.61114 0.61755 0.62074 0.62717 0.62927 0.63246 0.63806 0.63993 0.64394 0.65136 0.65697 0.65923 0.66207 0.67377 0.67740 0.67982 0.68525 0.68958 0.69730 0.69888 0.70310 0.70901 0.71100 0.71428 0.72192 0.72231 0.73169 0.73621 0.74429 0.74724 0.74779 0.75710 0.76182 0.76820 0.76989 0.77383 0.78249 0.79189 0.79347 0.79961 0.81429 0.82807 0.83597 0.84056 0.84333 0.84859 0.85084 0.85586 0.86658 0.87099 0.88417 0.89033 0.89247 0.90092 0.90877 0.91258 0.92141 0.92595 0.93489 0.94045 0.94810 0.95596 0.96283 0.96778 0.96984 0.98385 0.98983 0.99716 1.00842 1.01341 1.02872 1.04608 1.05332 1.07392 1.07909 1.08202 1.08849 1.09591 1.11659 1.13412 1.13972 1.14449 1.16030 1.16903 1.17964 1.19222 1.20154 1.22270 1.22662 1.23213 1.24360 1.24683 1.24975 1.25776 1.27496 1.28462 1.30339 1.30757 1.31820 1.32324 1.34378 1.36479 1.37698 1.39282 1.41130 1.42189 1.43650 1.45737 1.46181 1.47941 1.48689 1.49272 1.50309 1.51901 1.52404 1.53095 1.53169 1.54734 1.54958 1.55210 1.55978 1.57129 1.58080 1.58262 1.58918 1.59510 1.59925 1.60496 1.60853 1.61293 1.62242 1.62703 1.63380 1.63744 1.64670 1.65184 1.66043 1.66549 1.66789 1.67719 1.68628 1.69326 1.70044 1.70239 1.71467 1.72131 1.73059 1.73389 1.74309 1.74891 1.76071 1.76510 1.77213 1.78269 1.79839 1.80595 1.80792 1.81841 1.83236 1.84025 1.84372 1.85611 1.86170 1.88155 1.88953 1.89042 1.90288 1.91156 1.91532 1.92724 1.93653 1.94158 1.94804 1.95663 1.96500 1.97818 1.99880 2.00367 2.01061 2.02708 2.03714 2.06129 2.06941 2.07919 2.09507 2.11741 2.12589 2.13638 2.14680 2.15348 2.16769 2.18869 2.19451 2.19994 2.21971 2.23511 2.24838 2.25544 2.25881 2.27047 2.27522 2.28989 2.29396 2.30307 2.30990 2.31449 2.31837 2.33870 2.34174 2.37371 2.38507 2.40559 2.41726 2.41923 2.42562 2.44562 2.47669 2.48331 2.48769 2.49258 2.50215 2.51109 2.52105 2.52721 2.53723 2.54341 2.54892 2.56000 2.56540 2.58063 2.58899 2.61075 2.61290 2.62525 2.64583 2.65774 2.66785 2.68438 2.68919 2.69586 2.69922 2.71820 2.72450 2.72711 2.74087 2.74325 2.74711 2.75901 2.77366 2.77658 2.79046 2.79437 2.79719 2.80824 2.81746 2.82598 2.83131 2.83627 2.84413 2.85743 2.87117 2.87989 2.88334 2.89389 2.90727 2.90876 2.91806 2.93705 2.94700 2.96019 2.98093 3.00120 3.00594 3.02012 3.02789 3.04426 3.08518 3.09202 3.11613 3.12678 3.14685 3.15701 3.17893 3.19776 3.20555 3.22835 3.24083 3.25486 3.28537 3.31757 3.34910 3.35939 3.36291 3.38234 3.42628 3.44805 3.52568 3.53692 3.57540 3.59549 3.62252 3.66310 3.69967 3.76445 3.77577 3.79485 3.80330 3.80951 3.81821 3.83713 3.84595 3.85906 3.86658 3.88211 4.00847 4.06318 4.06866 4.09840 4.11807 4.13863 4.14905 4.17355 4.27416 4.28751 4.32427 4.34392 4.67882 4.71456 4.72857 4.81200 5.08555 5.13863 5.21731 5.40444 5.64748 5.88537 9.75949 9.79129 23.52057 23.79892 23.82799 23.85392 23.86474 23.88733 23.89677 23.90765 23.92676 23.94544 23.94871 23.97629 23.98059 23.99463 24.06138 24.13785 25.83410 25.90416 26.09537 26.19357 26.59421 26.79782 35.48207 49.90452 50.02229 215.75236 215.78725 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 Cl Cl O O N 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 0.535025 0.509673 -0.033352 -0.289917 0.141611 -0.074663 -0.162144 -0.274050 -0.685130 -0.137302 -0.253645 -0.639333 -0.277346 -0.320661 -0.355425 0.247117 -0.131486 -0.637827 -0.169571 -0.939796 0.449456 0.220230 0.185942 0.184226 0.210374 0.229180 0.172950 0.179473 0.189534 0.188199 0.221305 0.202763 0.181873 0.191798 0.180638 0.205468 0.207000 0.209040 0.213330 0.192748 0.181459 0.195873 0.355364 1.00000 -15.2930 4.4715 -0.3042 15.9362 -98.8628 -133.5877 -127.2713 -1.9867 -3.2770 2.0485 21.0445 -13.6804 -7.3640 -1.9867 -3.2770 2.0485 -222.5518 54.2371 6.8227 -46.4638 -10.4087 5.8893 -20.2802 6.2810 -10.6248 -8.3126 -5929.7344 -2683.3577 -1058.0047 88.8029 13.9311 8.0381 29.7554 -1.7131 -8.5071 -1343.4393 -1199.5466 -603.4655 -3.1619 25.5627 5.6958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum piperalin CONF2 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1748.7771205 RMSD=3.639e-09 PG=C01 [X(C16H22Cl2N1O2)] 0 3.3821824037 1.7851848135 -2.5973187602 0 4.5006710239 0.1451389893 -0.0490078483 0 -1.8928135133 1.6959568196 0.8120659522 0 -1.5559702716 3.0260252967 -0.9813977234 0 -2.3306780745 -1.0745986006 0.1164664302 0 -2.1403390586 -2.4153324312 0.8412539978 0 -0.6744626444 -2.847739464 0.727596322 0 -1.830630321 -1.1349962192 -1.3138527287 0 -0.1727643291 -2.9247776151 -0.7131961751 0 -0.3777290795 -1.5776237126 -1.400796715 0 -3.7659572223 -0.5791489299 0.1664741687 0 -2.5651051808 -2.3129470249 2.3037914906 0 -3.9542049592 0.8841397654 -0.2336447003 0 -3.3396342641 1.8835311678 0.7354554442 0 -1.1261252487 2.2703993426 -0.135800274 0 0.285928418 1.8131269197 -0.0473623275 0 1.1059614267 2.02729347 -1.1555932776 0 0.7775747058 1.1159661026 1.061423225 0 2.400573078 1.5242143706 -1.171280989 0 2.0748479348 0.6254765105 1.0520256688 0 2.8867008466 0.8149831612 -0.0656889381 0 -2.7805026647 -3.1155964808 0.2985741305 0 -0.5895620116 -3.8203413204 1.2181807948 0 -0.0560207408 -2.147130093 1.3022988714 0 -1.9638250413 -0.1456100825 -1.7461822579 0 -2.4907658984 -1.834926333 -1.8297125393 0 -0.7201885693 -3.705441253 -1.2536507655 0 0.8841713976 -3.2029738263 -0.7262933835 0 0.2694365069 -0.8227861293 -0.9439011855 0 -0.1137336313 -1.6240909927 -2.4606785244 0 -4.335295835 -1.2411648278 -0.4865422304 0 -4.1154188402 -0.7139406063 1.1864083412 0 -2.2330811312 -3.2160366246 2.8200083924 0 -2.0888885395 -1.4566758483 2.7918205115 0 -3.6443525038 -2.2422901994 2.4376424164 0 -3.6062959204 1.0831776221 -1.2485122464 0 -5.0343333276 1.0611715184 -0.2387548866 0 -3.68071653 1.7165309216 1.7571214202 0 -3.5558365393 2.9097108753 0.4413368634 0 0.7248772495 2.5663678719 -2.0133646471 0 0.1527604887 0.9534342841 1.9291953929 0 2.4638857948 0.0868510823 1.9065983354 0 -1.755739854 -0.387030091 0.6158936593 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.3822,1.7852,-2.5973;4.5007,.1451,-.049;-1.8928,1.696,.8121;-1.556,3.026,-.9814;-2.3307,-1.0746,.1165;-2.1403,-2.4153,.8413;-.6745,-2.8477,.7276;-1.8306,-1.135,-1.3139;-.1728,-2.9248,-.7132;-.3777,-1.5776,-1.4008;-3.766,-.5791,.1665;-2.5651,-2.3129,2.3038;-3.9542,.8841,-.2336;-3.3396,1.8835,.7355;-1.1261,2.2704,-.1358;.2859,1.8131,-.0474;1.106,2.0273,-1.1556;.7776,1.116,1.0614;2.4006,1.5242,-1.1713;2.0748,.6255,1.052;2.8867,.815,-.0657;-2.7805,-3.1156,.2986;-.5896,-3.8203,1.2182;-.056,-2.1471,1.3023;-1.9638,-.1456,-1.7462;-2.4908,-1.8349,-1.8297;-.7202,-3.7054,-1.2537;.8842,-3.203,-.7263;.2694,-.8228,-.9439;-.1137,-1.6241,-2.4607;-4.3353,-1.2412,-.4865;-4.1154,-.7139,1.1864;-2.2331,-3.216,2.82;-2.0889,-1.4567,2.7918;-3.6444,-2.2423,2.4376;-3.6063,1.0832,-1.2485;-5.0343,1.0612,-.2388;-3.6807,1.7165,1.7571;-3.5558,2.9097,.4413;.7249,2.5664,-2.0134;.1528,.9534,1.9292;2.4639,.0869,1.9066;-1.7557,-.387,.6159; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point piperalin CONF2 octanol 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 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 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 1159 A 1033 A 1033 1494 1159 87 87 2085.1413422267 43 43 43 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 -0.0573620064 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.230272 0.000000 6.281516 6.634993 0.000000 5.341932 6.771393 2.258109 0.000000 6.941165 6.941360 2.889907 4.315159 0.000000 7.743796 7.172977 4.118837 5.768182 1.535940 0.000000 6.998244 6.028469 4.704964 6.180520 2.502111 1.532543 0.000000 6.111314 6.582094 3.540860 4.183308 1.516413 2.525800 2.904777 0.000000 6.194458 5.630855 5.161025 6.115329 2.961097 2.558750 1.527586 2.512494 0.000000 5.184311 5.347339 4.231852 4.770506 2.523714 2.972430 2.496258 1.521315 1.526312 0.000000 8.020257 8.301094 3.016880 4.381659 1.519209 2.543527 3.875397 2.499165 4.380277 3.864373 0.000000 8.728448 7.842388 4.329957 6.349445 2.524451 1.526409 2.518913 3.874838 3.898698 4.364549 3.002703 0.000000 7.760246 8.489119 2.449876 3.301263 2.568087 3.915614 5.060397 3.123032 5.388610 4.495965 1.528642 4.311559 0.000000 7.503324 8.068939 1.460939 2.726598 3.186169 4.464273 5.430297 3.948198 5.936960 5.031506 2.563257 4.546427 1.521721 0.000000 5.159394 6.015405 1.347682 1.212754 3.564211 4.892785 5.210067 3.671628 5.313393 4.119174 3.896153 5.387888 3.151083 2.410057 0.000000 4.011215 4.532796 2.345051 2.395023 3.900311 4.955429 4.821471 3.843859 4.806399 3.710716 4.710253 5.539025 4.344704 3.709780 1.486881 0.000000 2.705249 4.036222 3.601960 2.848454 4.801079 5.853443 5.521074 4.318413 5.133601 3.906007 5.681285 6.654454 5.268973 4.833224 2.466027 1.395169 0.000000 4.540730 4.004623 2.744001 3.642372 3.918259 4.586149 4.234479 4.184675 4.514424 3.827882 4.931332 4.947164 4.911281 4.200812 2.527871 1.398983 2.419404 0.000000 1.750784 2.751683 4.732476 4.236240 5.549492 6.339575 5.672350 4.999481 5.159984 4.170496 6.651302 7.173416 6.455390 6.059268 3.750548 2.412133 1.389012 2.790297 0.000000 4.046203 2.706957 4.116533 4.804195 4.813957 5.201802 4.441530 4.893813 4.557639 4.109151 6.029123 5.632976 6.170035 5.567723 3.789846 2.412343 2.788801 1.386934 2.420107 0.000000 2.756074 1.747532 4.938656 5.046242 5.552003 6.043891 5.169790 5.254859 4.874977 4.261876 6.801130 6.717185 6.843317 6.367957 4.269183 2.785793 2.414254 2.410267 1.400594 1.394383 0.000000 8.389430 7.985531 4.919625 6.391974 2.097898 1.093014 2.165921 2.724877 2.803639 3.320624 2.724360 2.170608 4.202228 5.049235 5.651070 5.815065 6.608216 5.581037 7.108577 6.175577 6.906471 0.000000 7.858417 6.575810 5.682688 7.255675 3.432836 2.126272 1.092628 3.893908 2.169325 3.454519 4.658423 2.711745 5.963284 6.350597 6.262451 5.839867 6.534863 5.124526 6.573790 5.185748 5.934556 2.478419 0.000000 6.518540 5.276738 4.287593 5.850355 2.780394 2.151483 1.097090 3.319323 2.163466 2.781108 4.184769 2.706656 5.171418 5.229690 4.767370 4.197874 4.981691 3.376492 5.062827 3.505793 4.393759 3.060750 1.758231 0.000000 5.747364 6.689891 3.152942 3.287934 2.113542 3.446393 3.883753 1.087904 3.463918 2.164637 2.663436 4.632621 2.703658 3.488379 3.021948 3.432788 3.807085 4.121832 4.708163 4.973472 5.222490 3.697135 4.917286 4.115706 0.000000 6.941610 7.481428 4.450132 5.022184 2.095552 2.755673 3.296146 1.091692 2.794193 2.171428 2.681017 4.161717 3.475976 4.596476 4.645996 4.918851 5.320491 5.267683 5.970139 5.933197 6.249076 2.500733 4.104400 3.979315 1.771562 0.000000 6.984402 6.598144 5.900622 6.788615 3.375238 2.840745 2.159417 2.800695 1.095993 2.160217 4.589898 4.242423 5.706446 6.484956 6.093033 5.737769 6.017365 5.554172 6.090586 5.646700 5.903824 2.646170 2.477946 3.066322 3.802843 2.639246 0.000000 5.884091 4.974700 5.837612 6.694759 3.946579 3.496462 2.160863 3.462933 1.093013 2.165435 5.413427 4.676652 6.352723 6.771246 5.860699 5.097069 5.252541 4.675525 4.984355 4.386019 4.537676 3.806287 2.516746 2.472641 4.301015 3.805166 1.761973 0.000000 4.384574 4.431823 3.755371 4.259914 2.819288 3.395586 2.790212 2.155138 2.160355 1.094238 4.192457 4.560999 4.610554 4.813500 3.488326 2.784258 2.977842 2.835188 3.178342 3.056256 3.209925 4.012836 3.794445 2.627779 2.467728 3.070473 3.063495 2.467903 0.000000 4.885004 5.499005 4.989860 5.088408 3.443612 3.954232 3.460756 2.121829 2.179212 1.093253 4.618720 5.402214 5.099031 5.738042 4.647263 4.218802 4.064912 4.550554 4.230380 4.710577 4.548369 4.117004 4.310909 3.799592 2.473712 2.468370 2.481274 2.548878 1.757704 0.000000 8.554159 8.954752 4.034698 5.116487 2.099966 2.821267 4.178147 2.639898 4.495842 4.075709 1.090340 3.473939 2.173961 3.499764 4.769998 5.556734 6.382611 5.838982 7.313557 6.851386 7.520778 2.558766 4.856825 4.725772 2.900139 2.357743 4.441859 5.581130 4.646265 4.676049 0.000000 8.762205 8.746501 3.299653 5.023694 2.111907 2.629602 4.074774 3.413041 4.903144 4.627084 1.086535 2.491754 2.143922 2.748101 4.426104 5.223037 6.345246 5.225473 7.281908 6.334943 7.275647 2.887594 4.699192 4.306527 3.681364 3.604593 5.141065 5.903356 4.876169 5.490273 1.767788 0.000000 9.267731 8.054326 5.317452 7.339789 3.450278 2.136632 2.634981 4.645590 4.100399 4.893049 4.042787 1.091921 5.394304 5.619200 6.329545 6.313455 7.378829 5.560838 7.737643 6.036658 7.126608 2.582129 2.373224 2.861048 5.509094 4.857342 4.372992 4.721619 5.114417 5.908602 4.387790 3.531618 0.000000 8.335772 7.352443 3.727863 5.883518 2.713294 2.174024 2.862984 4.126346 4.255819 4.529982 3.236519 1.094603 4.255850 4.117036 4.836214 4.938859 6.158505 4.222484 6.689331 4.969803 6.171085 3.073536 3.211111 2.613035 4.725252 4.654369 4.826606 4.926030 4.463085 5.614090 3.980007 2.689950 1.765485 0.000000 9.536434 8.844470 4.606536 6.618635 2.911546 2.200104 3.480097 4.311543 4.737668 5.083918 2.817629 1.089809 4.123875 4.473555 5.773079 6.169989 7.328449 5.720604 7.984486 6.546241 7.633364 2.466681 3.648161 3.764862 4.972387 4.439260 4.931246 5.607221 5.363541 6.069678 3.167098 2.030602 1.756722 1.778230 0.000000 7.151987 8.248736 2.749091 2.837224 2.854184 4.330788 5.287037 2.842104 5.304659 4.186490 2.188837 5.023605 1.091152 2.155876 2.966289 4.138236 4.806803 4.955320 6.023533 6.146329 6.605301 4.550287 6.263366 5.435621 2.110759 3.177661 5.591110 6.229615 4.329756 4.582209 2.552373 3.068824 6.076333 5.007761 4.964667 0.000000 8.770676 9.580784 3.372881 4.063395 3.463733 4.650559 5.934803 4.030223 6.304581 5.477001 2.112733 4.893496 1.094552 2.120699 4.092300 5.376547 6.283089 5.955816 7.507453 7.238536 7.926749 4.776386 6.760756 6.119775 3.627214 4.169924 6.508645 7.310905 5.672434 6.029915 2.418844 2.454897 5.957983 4.919308 4.473031 1.749110 0.000000 8.297614 8.524463 2.022412 3.705241 3.507814 4.503762 5.561479 4.580929 6.320597 5.633261 2.794203 4.216649 2.175045 1.089967 3.227361 4.358872 5.611842 4.552036 6.752378 5.900346 6.875056 5.127104 6.364169 5.317251 4.323011 5.185963 6.872209 7.155912 5.417321 6.455460 3.769677 2.534141 5.249343 3.697805 4.017051 3.072541 2.499059 0.000000 7.657290 8.531741 2.091957 2.457065 4.181062 5.524460 6.444571 4.734626 6.842469 5.799137 3.505972 5.632623 2.171920 1.089171 2.577849 4.024982 5.006117 4.730801 6.324473 6.106986 6.793471 6.076665 7.395666 6.209799 4.081020 5.366901 7.394195 7.644733 5.521153 6.389454 4.324151 3.741539 6.703174 5.171271 5.525956 2.488847 2.462839 1.780607 0.000000 2.830640 4.896699 3.948795 2.545291 5.208573 6.416826 6.227646 4.551926 5.713920 4.331702 5.900302 7.298598 5.281203 4.954042 2.653122 2.150631 1.082404 3.400112 2.145494 3.871188 3.396214 7.065230 7.277410 5.815539 3.828228 5.453942 6.480816 5.913310 3.582952 4.296895 6.514126 6.665391 8.096123 6.869641 7.875584 4.641542 6.211551 5.860720 4.946509 0.000000 5.622304 4.844683 2.446158 3.960675 3.683255 4.217880 4.071494 4.337366 4.704118 4.216221 4.562055 4.265720 4.642181 3.806168 2.762997 2.159534 3.402600 1.081590 3.871874 2.138084 3.387206 5.274464 4.883187 3.170187 4.381351 5.375181 5.709437 4.986212 3.379831 5.097612 5.549298 4.642114 4.885722 3.402608 4.988912 4.923938 5.622949 3.912476 4.449094 4.297982 0.000000 4.900293 2.824232 4.771588 5.756606 5.247988 5.347408 4.455457 5.505187 4.783843 4.667345 6.502502 5.586371 6.812356 6.187122 4.671986 3.397277 3.871213 2.148731 3.397552 1.082480 2.144497 6.351773 5.006357 3.421371 5.744690 6.496293 5.874265 4.500063 3.710579 5.352061 7.329367 6.666873 5.814197 4.888133 6.558771 6.913356 7.859716 6.358800 6.808273 4.953611 2.468355 0.000000 6.437507 6.314109 2.096690 3.773618 1.026027 2.076708 2.690117 2.070986 3.272989 2.717254 2.068783 2.685745 2.677842 2.771004 2.832559 3.073924 4.142036 2.979123 4.911393 3.986074 4.843722 2.931877 3.675642 2.541289 2.383482 2.935585 3.947077 4.086580 2.593103 3.700243 2.932409 2.449580 3.617907 2.447404 3.213661 3.010329 3.684683 3.071303 3.760229 4.667871 2.676561 4.437986 0.000000 C16H22Cl2NO2(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 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:4.1871,-.8395,1.3367;4.2146,1.5278,-.8609;-1.5525,-1.7476,-1.0486;-.4725,-3.2257,.2735;-2.5449,.5576,.384;-2.8906,2.004,-.0001;-1.608,2.8427,-.0176;-1.7669,.4939,1.6841;-.8304,2.7929,1.2963;-.5052,1.3431,1.6457;-3.7675,-.3423,.4415;-3.5943,2.0585,-1.3535;-3.4612,-1.8393,.4846;-2.8394,-2.3893,-.7908;-.465,-2.2252,-.4118;.7145,-1.3412,-.6073;1.7921,-1.498,.2648;.7355,-.3249,-1.5685;2.8732,-.6283,.199;1.821,.5351,-1.6438;2.8866,.3968,-.7551;-3.5535,2.3502,.797;-1.9005,3.8685,-.2542;-.9726,2.4955,-.8419;-1.5284,-.5514,1.8685;-2.4545,.8387,2.4587;-1.4285,3.2433,2.0967;.0877,3.3796,1.2095;.1984,.9318,.9156;-.0289,1.2641,2.6265;-4.3288,-.0309,1.3229;-4.3633,-.1292,-.4418;-3.6427,3.1019,-1.6717;-3.0307,1.5054,-2.1115;-4.6163,1.6811,-1.326;-2.8509,-2.1117,1.3471;-4.4239,-2.3428,.618;-3.4363,-2.1433,-1.669;-2.7003,-3.4681,-.7342;1.7751,-2.2843,1.0085;-.0907,-.2015,-2.2554;1.8463,1.3228,-2.3859;-1.9366,.1945,-.3581; 0.3797116 0.1727214 0.1429263 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= 1033 RedAO= T EigKep= 1.02D-06 NBF= 1033 NBsUse= 1031 1.00D-06 EigRej= 6.96D-07 NBFU= 1031 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= 1146 1145 1145 1146 1146 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1748.78260147697 -1748.84081883050 -0.058217353522 -1748.84062980441 0.000189026082 -1748.84120092012 -0.000571115711 -1748.84123046173 -0.000029541603 -1748.84123344868 -0.000002986953 -1748.84123383618 -0.000000387501 -1748.84123384924 -0.000000013057 -1748.84123385229 -0.000000003053 -1748.84123385294 -0.000000000646 -1748.84123385263 0.000000000313 -1748.84123385297 -0.000000000340 -1748.84123385 12 1.742618823318e+03 -8.260240619669e+03 2.683700685173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412870978 LenY= 1411526538 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. PT33698S 2024-12-24T06:57:17.000 -101.57825 -101.57590 -19.19504 -19.13877 -14.43603 -10.33147 -10.27268 -10.26923 -10.24461 -10.24255 -10.23598 -10.23080 -10.22114 -10.21584 -10.21191 -10.21124 -10.19641 -10.18412 -10.18321 -10.17912 -10.17686 -9.49297 -9.49060 -7.25695 -7.25463 -7.24831 -7.24759 -7.24585 -7.24527 -1.13260 -1.04756 -1.01447 -0.93707 -0.87915 -0.86955 -0.83906 -0.81046 -0.80978 -0.78334 -0.76838 -0.73307 -0.72142 -0.68267 -0.66495 -0.64457 -0.64349 -0.63543 -0.60838 -0.57890 -0.56157 -0.53552 -0.52775 -0.52294 -0.51133 -0.50227 -0.49744 -0.49453 -0.48105 -0.47844 -0.46929 -0.46186 -0.46038 -0.45358 -0.44084 -0.43306 -0.43049 -0.41547 -0.41432 -0.40330 -0.40113 -0.39908 -0.39537 -0.39519 -0.38526 -0.37299 -0.37014 -0.36647 -0.36031 -0.34936 -0.34305 -0.34033 -0.33756 -0.33253 -0.33089 -0.31344 -0.28627 -0.27523 -0.08449 -0.05226 -0.02848 -0.00989 -0.00224 -0.00002 0.00264 0.00957 0.01463 0.01931 0.02218 0.02393 0.02586 0.02687 0.03936 0.04212 0.04473 0.04580 0.04957 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0.43181 0.43740 0.44192 0.44602 0.44738 0.45731 0.45818 0.46106 0.46506 0.46868 0.47688 0.47842 0.48236 0.48612 0.48778 0.49609 0.50238 0.51051 0.51413 0.51687 0.52242 0.52424 0.52925 0.53214 0.53474 0.54088 0.54244 0.54474 0.54763 0.55050 0.55347 0.55760 0.55938 0.56285 0.56849 0.57015 0.57305 0.57748 0.58470 0.58592 0.59115 0.59343 0.59800 0.60284 0.60397 0.60596 0.61338 0.61600 0.61760 0.61965 0.62287 0.62472 0.62833 0.63443 0.63718 0.64299 0.64499 0.64892 0.65041 0.65159 0.65481 0.65861 0.66720 0.67148 0.67460 0.67842 0.68230 0.68676 0.68811 0.69392 0.69582 0.69905 0.70304 0.70954 0.71518 0.72270 0.72416 0.72843 0.73738 0.74050 0.74792 0.75424 0.75977 0.76334 0.76444 0.77244 0.78078 0.78275 0.78653 0.78825 0.79821 0.80350 0.80491 0.81667 0.82246 0.82534 0.83213 0.84081 0.84659 0.85057 0.85589 0.86329 0.86670 0.88297 0.88720 0.89483 0.89859 0.90196 0.90595 0.90976 0.92037 0.92362 0.93140 0.93874 0.94383 0.94989 0.95913 0.96621 0.97060 0.98028 0.98279 0.98426 0.99547 0.99675 1.00368 1.01392 1.01923 1.02206 1.03166 1.03596 1.04121 1.04834 1.05308 1.05416 1.05706 1.06287 1.07127 1.07692 1.08735 1.09104 1.09539 1.09974 1.10117 1.10801 1.11255 1.11653 1.12046 1.12163 1.12594 1.13262 1.13665 1.14072 1.14354 1.15050 1.15748 1.16071 1.16398 1.16715 1.16805 1.18243 1.18335 1.18436 1.18845 1.19300 1.19884 1.20256 1.20809 1.21149 1.21302 1.21838 1.22504 1.22715 1.23213 1.23631 1.23875 1.24574 1.24938 1.25000 1.25897 1.26202 1.26968 1.27451 1.27637 1.27839 1.28251 1.28961 1.29199 1.29663 1.29923 1.31180 1.31453 1.31889 1.32284 1.32410 1.32725 1.33002 1.33670 1.34320 1.34534 1.34927 1.35541 1.35808 1.36052 1.36764 1.36861 1.37255 1.37838 1.38523 1.39317 1.39516 1.40642 1.41034 1.41439 1.41760 1.42020 1.42407 1.43116 1.43485 1.43833 1.44502 1.44894 1.45185 1.45811 1.46552 1.47280 1.47859 1.48484 1.48936 1.49073 1.50170 1.50532 1.50878 1.51620 1.52969 1.53581 1.53940 1.54219 1.54866 1.55130 1.55822 1.56226 1.56934 1.57811 1.58133 1.58913 1.59620 1.60267 1.60587 1.61060 1.61210 1.61531 1.62187 1.62848 1.63681 1.64258 1.65272 1.65418 1.65981 1.66193 1.68087 1.68332 1.68737 1.70274 1.70882 1.71275 1.72095 1.72653 1.74487 1.74895 1.75814 1.76916 1.77598 1.78303 1.79540 1.79965 1.80982 1.81687 1.82772 1.83664 1.84427 1.85425 1.85644 1.86072 1.87372 1.89384 1.89434 1.90701 1.90966 1.92217 1.92973 1.94337 1.94640 1.95083 1.96012 1.96813 1.97454 1.98666 1.99378 2.00176 2.00876 2.01460 2.01986 2.03108 2.03884 2.04424 2.05905 2.06129 2.06808 2.07691 2.08296 2.08420 2.08788 2.09937 2.10683 2.10994 2.11511 2.12618 2.13141 2.13859 2.14637 2.15365 2.15421 2.16672 2.17463 2.17713 2.18350 2.18784 2.19635 2.20288 2.20637 2.22245 2.23424 2.24238 2.24789 2.25184 2.25820 2.26749 2.27458 2.28172 2.29122 2.29837 2.31383 2.31993 2.33111 2.34065 2.34987 2.35737 2.36368 2.37893 2.38740 2.39660 2.40158 2.40873 2.41513 2.42704 2.44565 2.47953 2.49063 2.49320 2.51792 2.52924 2.54276 2.54449 2.57807 2.59891 2.61292 2.62263 2.64355 2.66058 2.66711 2.67662 2.68422 2.70713 2.73293 2.74149 2.74867 2.75764 2.76900 2.77592 2.78201 2.79708 2.80447 2.81359 2.82297 2.83121 2.83404 2.84315 2.85437 2.86320 2.87065 2.87488 2.87948 2.89353 2.89644 2.90705 2.92286 2.92518 2.93342 2.94492 2.94631 2.95639 2.96241 2.96821 2.97012 2.97888 2.98526 2.98793 3.00265 3.00620 3.02291 3.03041 3.04001 3.04455 3.05589 3.06314 3.07265 3.07519 3.08451 3.08626 3.10033 3.10511 3.11551 3.12000 3.12933 3.14160 3.14825 3.15305 3.16616 3.17612 3.18210 3.18323 3.19398 3.20249 3.20688 3.21048 3.22543 3.22747 3.23640 3.24271 3.24803 3.25437 3.25947 3.27292 3.27498 3.28780 3.29257 3.29441 3.30477 3.31676 3.31999 3.33211 3.33532 3.34240 3.34956 3.35746 3.36704 3.37377 3.37779 3.38446 3.38942 3.40777 3.40912 3.41195 3.41717 3.42646 3.42906 3.43492 3.44482 3.45051 3.45806 3.46530 3.47260 3.48465 3.49965 3.51355 3.52758 3.54045 3.55080 3.56612 3.56695 3.57418 3.57698 3.58906 3.60026 3.61233 3.62038 3.62595 3.64794 3.65712 3.66488 3.68729 3.69204 3.69978 3.70906 3.71871 3.72840 3.74523 3.74961 3.77961 3.78436 3.78980 3.79939 3.81126 3.82364 3.83390 3.84437 3.85485 3.86220 3.86605 3.88991 3.89199 3.92634 3.92704 3.94181 3.95204 3.95977 3.96529 3.97399 3.98941 4.01071 4.02523 4.03643 4.04641 4.05186 4.06829 4.07131 4.07971 4.09670 4.10216 4.11053 4.12216 4.13897 4.15999 4.17691 4.18147 4.19910 4.21046 4.22161 4.22805 4.24102 4.25161 4.26804 4.29032 4.30455 4.31253 4.31538 4.32813 4.33522 4.34455 4.34911 4.35016 4.36578 4.36994 4.37577 4.38084 4.39507 4.40716 4.41323 4.41931 4.42664 4.44189 4.44248 4.46066 4.46637 4.48823 4.49234 4.49517 4.50724 4.51959 4.53347 4.55130 4.55532 4.56197 4.58502 4.59164 4.59207 4.59996 4.60263 4.61333 4.61710 4.63552 4.64967 4.65350 4.66398 4.66782 4.67703 4.68960 4.69926 4.70408 4.71421 4.72372 4.73514 4.73534 4.75412 4.76774 4.77029 4.78558 4.80256 4.80909 4.82386 4.85248 4.85963 4.87326 4.90090 4.90662 4.91569 4.92699 4.96458 4.97884 4.99277 5.01711 5.04172 5.06653 5.07714 5.08967 5.12223 5.12746 5.12948 5.15840 5.16057 5.17829 5.20763 5.23998 5.24487 5.26273 5.29315 5.29537 5.32294 5.36264 5.37493 5.38813 5.41599 5.43051 5.44737 5.47857 5.50526 5.53232 5.53616 5.55373 5.56081 5.56973 5.59372 5.60953 5.62301 5.65590 5.66529 5.67512 5.72044 5.74334 5.75834 5.78388 5.80758 5.81356 5.82007 5.83516 5.84626 5.85393 5.86000 5.86589 5.88270 5.89649 5.90316 5.90682 5.92469 5.97188 6.00807 6.04329 6.10144 6.13112 6.29138 6.33962 6.37790 6.51488 6.53591 6.98482 7.04347 7.09815 7.11565 7.13220 7.16779 7.17386 7.18223 7.19440 7.20306 7.22820 7.23127 7.25441 7.26327 7.26634 7.28722 7.31537 7.33109 7.33697 7.35237 7.36143 7.38169 7.39875 7.40530 7.41989 7.42482 7.42951 7.43867 7.46875 7.48828 7.50467 7.52157 7.54377 7.56465 7.57059 7.59065 7.59816 7.60365 7.68863 7.70875 7.71378 7.75163 7.76863 7.78058 7.80168 7.83090 7.83657 7.84240 7.85392 7.86133 7.90481 7.92996 7.95271 7.96713 7.97966 8.00075 8.01927 8.05912 8.09145 8.09822 8.11237 8.14084 8.14614 8.22361 8.23868 8.24945 8.26378 8.29611 8.32000 8.32447 8.38060 8.40072 8.40830 8.43897 8.47769 8.48153 8.50712 8.58002 8.64554 8.74434 8.80641 9.35394 9.98774 10.13101 10.51593 10.52584 11.12863 11.19787 11.22563 14.39543 14.44533 14.46931 14.48180 14.57690 14.67538 14.78861 14.93415 15.08326 15.19860 23.90655 24.23107 24.23907 24.34458 24.40769 24.43423 24.48708 24.52880 24.53660 24.55525 24.88664 24.93745 25.11187 25.31333 25.39110 25.75519 25.97265 26.24217 26.92230 27.41319 27.97144 28.60338 35.89063 50.22307 50.49312 216.00377 216.15280 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 Cl Cl O O N 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 -0.427756 -0.333541 -0.425519 -0.815032 -0.433739 -0.010187 -0.097858 -0.097986 -0.364418 -0.450596 -0.195170 -0.472190 -0.139071 0.024570 0.686028 0.645018 -0.766966 -0.199219 0.661125 -0.592852 0.632896 0.162000 0.149033 0.207334 0.182351 0.190640 0.171613 0.141795 0.378365 0.148162 0.184278 0.207300 0.170715 0.186344 0.173398 0.186559 0.156493 0.192074 0.181847 0.181172 0.176153 0.169719 0.275117 1.00000 -15.1758 4.4793 -0.3453 15.8268 -98.3639 -133.2597 -126.8375 -2.2286 -3.3775 2.2864 21.1231 -13.7727 -7.3505 -2.2286 -3.3775 2.2864 -219.0125 53.8146 6.4623 -45.6977 -10.2159 5.2317 -20.1607 5.9267 -10.4680 -8.0781 -5908.1171 -2678.0845 -1056.2067 83.9664 10.4260 5.8055 30.4163 -2.5096 -7.3704 -1342.0777 -1196.4703 -601.8466 -2.0298 24.8551 5.9988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-12-24T00:00:00.000 0 Single Point piperalinCONF2 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1748.8412339 RMSD=3.420e-09 Dipole=-5.0168055,-3.2016366,1.8312189 Quadrupole=12.2359528,-6.1196201,-6.1163327,8.8137394,-3.3964113,1.0525322 PG=C01 [X(C16H22Cl2N1O2)] 0 3.3821824037 1.7851848135 -2.5973187602 0 4.5006710239 0.1451389893 -0.0490078483 0 -1.8928135133 1.6959568196 0.8120659522 0 -1.5559702716 3.0260252967 -0.9813977234 0 -2.3306780745 -1.0745986006 0.1164664302 0 -2.1403390586 -2.4153324312 0.8412539978 0 -0.6744626444 -2.847739464 0.727596322 0 -1.830630321 -1.1349962192 -1.3138527287 0 -0.1727643291 -2.9247776151 -0.7131961751 0 -0.3777290795 -1.5776237126 -1.400796715 0 -3.7659572223 -0.5791489299 0.1664741687 0 -2.5651051808 -2.3129470249 2.3037914906 0 -3.9542049592 0.8841397654 -0.2336447003 0 -3.3396342641 1.8835311678 0.7354554442 0 -1.1261252487 2.2703993426 -0.135800274 0 0.285928418 1.8131269197 -0.0473623275 0 1.1059614267 2.02729347 -1.1555932776 0 0.7775747058 1.1159661026 1.061423225 0 2.400573078 1.5242143706 -1.171280989 0 2.0748479348 0.6254765105 1.0520256688 0 2.8867008466 0.8149831612 -0.0656889381 0 -2.7805026647 -3.1155964808 0.2985741305 0 -0.5895620116 -3.8203413204 1.2181807948 0 -0.0560207408 -2.147130093 1.3022988714 0 -1.9638250413 -0.1456100825 -1.7461822579 0 -2.4907658984 -1.834926333 -1.8297125393 0 -0.7201885693 -3.705441253 -1.2536507655 0 0.8841713976 -3.2029738263 -0.7262933835 0 0.2694365069 -0.8227861293 -0.9439011855 0 -0.1137336313 -1.6240909927 -2.4606785244 0 -4.335295835 -1.2411648278 -0.4865422304 0 -4.1154188402 -0.7139406063 1.1864083412 0 -2.2330811312 -3.2160366246 2.8200083924 0 -2.0888885395 -1.4566758483 2.7918205115 0 -3.6443525038 -2.2422901994 2.4376424164 0 -3.6062959204 1.0831776221 -1.2485122464 0 -5.0343333276 1.0611715184 -0.2387548866 0 -3.68071653 1.7165309216 1.7571214202 0 -3.5558365393 2.9097108753 0.4413368634 0 0.7248772495 2.5663678719 -2.0133646471 0 0.1527604887 0.9534342841 1.9291953929 0 2.4638857948 0.0868510823 1.9065983354 0 -1.755739854 -0.387030091 0.6158936593