Gaussian 16 GINC-C0256 OSASU81 Checkingoptimization ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 87 87 850 (5D, 7F) def2TZVP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 292.1628999999999 0 1 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3608,-2.0747,.7777;-1.9236,-1.6695,-.4284;-3.0806,-1.4555,-1.1271;-4.1483,-1.744,-.3083;-3.0706,-1.1167,-2.1541;-3.6883,-2.1432,.9171;-5.2062,-1.6917,-.5273;-1.6766,-2.3293,1.5784;-.3628,-1.1307,-.8314;.5625,-.7544,-.9627;1.4595,-1.6257,-.3219;2.6002,-.9003,.3368;.9643,-2.1752,.4881;1.8399,-2.3918,-1.0104;3.5896,-.2098,-.5874;2.2385,-.1213,1.008;3.1923,-1.6091,.914;4.7188,.2806,.2572;2.969,.9632,-1.2743;4.1244,-1.1549,-1.6083;4.3192,.9437,1.0196;5.4187,.8168,-.3771;5.2073,-.572,.7196;3.7408,1.4575,-1.8578;2.5798,1.6401,-.5187;2.1673,.6165,-1.9156;3.331,-1.4297,-2.2956;4.5124,-2.036,-1.1043;4.9203,-.6536,-2.1511;-1.2728,.5705,.1968;-1.2915,1.5173,.5705;-.183,1.6635,1.4936;-1.1853,2.4427,-.5463;-.1643,.5372,2.4927;.7929,1.6881,.9757;-.2721,2.6207,2.0174;-2.1633,2.1279,-1.6426;-1.3517,3.4606,-.1791;-.1763,2.4361,-.9922;.9478,.7341,3.3552;-1.1031,.5112,3.0586;-.0811,-.4218,1.9619;-3.4912,2.2936,-1.1645;-1.9715,2.789,-2.4961;-2.003,1.0976,-1.9878;.9424,.0291,4.0109;-4.0931,1.99,-1.8521;-4.4644,-2.5482,2.0979;-4.7792,-3.7558,2.2601;-4.814,-1.6875,2.9467; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1802616/Gau-2794558.inp" -scrdir="/tmp/slurmtmp.1802616/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 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=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 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=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 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 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 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 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 6 9 9 10 11 11 11 12 12 12 15 15 15 16 18 18 18 19 19 19 20 20 20 25 30 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 48 48 2 6 8 3 9 4 5 6 7 48 10 30 11 12 13 14 15 16 17 18 19 20 35 21 22 23 24 25 26 27 28 29 35 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3453 1.3365 1.0835 1.3684 1.6997 1.3761 1.0815 1.3684 1.0816 1.47 1.0075 2.1862 1.4051 1.5037 1.097 1.098 1.5198 1.0901 1.0891 1.493 1.4942 1.4905 2.3162 1.0866 1.0861 1.086 1.0865 1.0866 1.0836 1.085 1.0867 1.0861 2.3299 1.0181 1.4499 1.4543 1.5057 1.1052 1.0948 1.5025 1.0949 1.1031 1.4211 1.0965 1.0992 1.4211 1.0964 1.0984 0.9628 0.9629 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 2 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 12 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 19 9 30 30 32 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 16 16 33 33 33 43 43 44 34 37 6 6 49 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 25 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 37 37 37 37 37 37 40 43 48 48 48 6 8 8 3 9 9 4 5 5 6 7 7 4 48 48 30 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 35 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 35 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 25 32 43 44 45 44 45 45 46 47 49 50 50 115.5727 121.8753 122.5519 103.3023 127.3343 127.2844 108.6291 121.7347 129.636 109.458 128.9231 121.6185 103.0378 128.4811 128.4811 75.6939 98.7955 107.1748 112.6357 111.0476 111.5832 105.1053 110.395 105.6614 116.5276 111.2675 109.3073 105.4143 105.3119 108.6088 107.3158 111.4605 111.2204 108.4408 108.9266 109.3861 139.18 108.6143 108.6129 108.8598 110.2104 110.2263 110.2695 107.9998 108.5532 109.1584 110.1511 110.6831 110.2332 109.3948 108.9383 108.2169 110.4614 109.6426 110.1457 137.1876 154.6884 108.264 107.9715 111.6497 110.8894 112.2725 109.3021 108.4627 109.7275 106.0569 112.3004 108.8423 111.9261 109.9116 107.4075 106.271 107.9873 110.4632 109.4556 111.1062 110.7732 107.0599 60.9366 121.8148 109.7766 109.1343 109.3212 110.7943 110.5778 107.1825 107.9057 107.8849 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A92 A93 A94 A95 2 25 2 25 9 35 9 35 10 32 10 32 30 16 30 16 -1 -1 -2 -2 174.4894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.7514 175.7069 193.7976 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 6 8 8 2 2 8 8 1 1 9 9 1 3 2 2 5 5 3 3 7 7 1 1 4 4 30 2 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 15 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 12 12 15 24 26 19 9 9 30 30 30 33 33 33 30 30 30 32 32 32 31 31 31 35 35 35 36 36 36 31 34 36 31 31 31 38 38 38 39 39 39 32 41 42 33 44 45 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 19 19 19 25 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 9 9 4 4 4 4 6 6 6 6 48 48 48 48 10 30 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 35 35 25 25 25 35 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 37 37 37 37 37 37 37 37 37 40 40 40 43 43 43 3 9 3 9 4 48 4 48 4 5 4 5 30 30 6 7 6 7 1 48 1 48 49 50 49 50 11 31 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 35 35 35 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 25 32 35 35 35 16 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 16 16 43 44 45 43 44 45 43 44 45 46 46 46 47 47 47 0.1277 164.5383 -179.9943 -15.5837 -0.1153 179.8847 -179.9925 0.0075 -0.0838 -179.9467 -164.505 15.6321 -77.0491 83.7606 0.0201 -179.7442 179.8687 0.1044 0.0532 -179.9468 179.8378 -0.1622 -89.9936 90.0064 90.0064 -89.9936 121.1684 -179.273 5.0201 -143.208 -25.6277 91.9719 -67.5492 53.3201 173.2667 171.4135 -67.7172 52.2294 57.9185 178.7878 -61.2656 -172.6075 68.7995 -53.5608 63.4637 -55.1293 -177.4897 -51.2877 -169.8807 67.7589 -51.7422 75.4484 -172.1019 -57.673 -177.5469 62.3643 62.853 -57.0209 -177.1096 -178.1846 61.9415 -58.1473 175.7275 56.3124 -63.8727 57.8098 -61.6054 178.2096 -60.8624 179.7224 59.5374 68.2344 -52.6038 -172.3564 -173.6874 65.4745 -54.2782 -55.3175 -176.1556 64.0917 -58.7296 107.4728 -72.5152 169.4265 46.9994 54.5885 -56.5718 64.4576 -50.5235 70.9839 -171.62 -169.246 -47.7385 69.6575 49.8206 171.7521 -71.0869 168.7171 -69.3514 47.8096 179.4827 -58.8319 58.8077 55.7642 177.4496 -64.9108 -59.672 62.0134 179.653 -105.2982 17.5875 135.3887 64.06 -174.3338 -57.3976 -57.2608 64.3453 -178.7184 -172.4663 -50.8601 66.0762 178.2185 56.9315 -61.9337 -173.6454 65.7479 -52.9445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 960 A 850 A 1346 960 1992.6410707546 50 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 Berny optimization. local minimum Step number 136 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00121 0.00210 0.00296 0.00361 0.00423 0.00501 0.00523 0.00556 0.00641 0.00698 0.00830 0.00875 0.00955 0.01188 0.01240 0.01344 0.01747 0.01909 0.02161 0.02280 0.02333 0.02367 0.02448 0.02693 0.02702 0.03506 0.03777 0.04035 0.04264 0.04577 0.04800 0.04832 0.05010 0.05251 0.05387 0.05567 0.05679 0.05752 0.05866 0.05883 0.05958 0.06040 0.06100 0.06120 0.06133 0.06252 0.06309 0.06353 0.06494 0.06885 0.07053 0.07456 0.07702 0.08260 0.09322 0.09541 0.10510 0.11035 0.11260 0.11493 0.11856 0.11970 0.12340 0.13395 0.13611 0.13779 0.13837 0.14164 0.14394 0.14954 0.15422 0.15783 0.15903 0.16008 0.16090 0.16135 0.16401 0.16495 0.16663 0.16851 0.17168 0.17457 0.17670 0.18783 0.20025 0.20994 0.22572 0.23578 0.24098 0.24859 0.25567 0.27201 0.28301 0.29126 0.30189 0.31309 0.32032 0.32554 0.33071 0.33152 0.33376 0.33420 0.33646 0.34014 0.34079 0.34122 0.34150 0.34296 0.34319 0.34446 0.34683 0.35015 0.35157 0.35265 0.35310 0.35329 0.35346 0.35400 0.35533 0.35773 0.35805 0.36086 0.36262 0.36311 0.36425 0.37959 0.39821 0.40970 0.41908 0.42249 0.43255 0.44509 0.45987 0.46067 0.49560 0.54227 0.54879 0.54973 0.55155 0.60090 0.60646 0.79456 0.80777 -5.11080393e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.48942 2.55554 2.03748 2.60150 3.44905 2.57277 2.03802 2.59493 2.03279 2.80956 1.86664 4.65143 2.66579 2.85763 2.06857 2.06397 2.86585 2.06364 2.05828 2.82147 2.81788 2.81919 5.84455 2.05348 2.05225 2.05238 2.05340 2.05288 2.05021 2.05055 2.05250 2.05248 4.28854 1.92609 2.73906 2.74618 2.84789 2.08654 2.06742 2.84234 2.06766 2.08236 2.68104 2.07201 2.07935 2.68597 2.07124 2.07559 1.82005 1.81969 2.33351 2.33799 1.95388 2.20486 2.12444 1.83521 2.05711 2.24440 1.92133 2.12057 2.24128 1.84992 2.31536 2.11789 1.86443 2.19969 2.21801 1.29100 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0.00154 0.00158 0.00036 0.00038 0.00032 0.00043 0.00045 0.00039 0.00052 0.00054 0.00048 -0.00437 -0.00433 -0.00443 0.00104 0.00089 0.00095 0.00092 0.00077 0.00082 0.00105 0.00090 0.00095 -0.00114 -0.00133 -0.00109 -0.00093 -0.00112 -0.00088 -0.00106 -0.00124 -0.00100 0.00073 0.00088 0.00081 0.00055 0.00070 0.00064 0.00073 0.00088 0.00081 0.00686 0.00111 0.01014 0.01009 0.00991 -0.00892 -0.02725 -0.02723 -0.00377 -0.00363 -0.00356 -0.00329 -0.00315 -0.00308 0.00115 0.00082 0.00081 0.00050 0.00017 0.00016 -0.00098 -0.00112 -0.00121 -0.00096 -0.00110 -0.00119 -0.00119 -0.00133 -0.00142 0.00157 0.00134 0.00152 0.00254 0.00258 0.00274 0.00283 0.00286 0.00302 0.00279 0.00283 0.00299 0.00307 0.00337 0.00335 0.00132 0.00107 0.00090 -0.00003 0.00003 -0.00000 -0.00002 0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00104 -0.00003 0.00006 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00092 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00012 0.00013 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00006 -0.00033 0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00003 -0.00022 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00047 -0.00019 -0.00011 0.00002 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00000 -0.00002 -0.00005 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00000 -0.00046 -0.00033 0.00000 -0.00004 0.00005 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00039 -0.00078 0.00009 0.00030 -0.00003 0.00044 0.00003 0.00049 -0.00002 0.00007 -0.00007 0.00002 0.00006 0.00003 -0.00046 -0.00050 -0.00013 0.00043 -0.00008 0.00008 -0.00004 0.00012 0.00006 -0.00004 -0.00008 -0.00018 -0.00002 -0.00007 0.00010 0.00005 0.00003 0.00151 0.00142 0.00008 0.00009 0.00012 0.00007 0.00003 0.00004 0.00007 0.00003 0.00004 0.00004 0.00000 0.00001 -0.00016 -0.00014 -0.00016 -0.00015 -0.00013 -0.00015 -0.00015 -0.00013 -0.00016 0.00013 0.00013 0.00014 -0.00005 -0.00003 -0.00004 -0.00009 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00025 -0.00028 -0.00024 -0.00023 -0.00026 -0.00023 -0.00023 -0.00027 -0.00023 -0.00027 -0.00027 -0.00026 -0.00027 -0.00026 -0.00026 -0.00026 -0.00026 -0.00025 0.00018 -0.00012 0.00150 0.00147 0.00146 -0.00116 -0.00144 -0.00147 -0.00001 -0.00003 0.00002 0.00004 0.00002 0.00007 0.00044 0.00039 0.00041 0.00032 0.00028 0.00030 0.00014 0.00016 0.00018 0.00016 0.00018 0.00020 0.00014 0.00016 0.00018 0.00001 -0.00002 -0.00004 0.00004 -0.00001 -0.00000 0.00006 0.00001 0.00002 0.00005 -0.00000 0.00001 -0.00000 -0.00004 -0.00002 -0.00030 -0.00024 -0.00023 2.48940 2.55558 2.03748 2.60148 3.44917 2.57277 2.03802 2.59493 2.03279 2.80953 1.86661 4.65247 2.66576 2.85769 2.06858 2.06397 2.86585 2.06364 2.05828 2.82144 2.81788 2.81921 5.84689 2.05347 2.05225 2.05238 2.05340 2.05289 2.05020 2.05055 2.05249 2.05249 4.28946 1.92608 2.73908 2.74619 2.84789 2.08653 2.06742 2.84235 2.06766 2.08236 2.68103 2.07201 2.07935 2.68598 2.07124 2.07558 1.82005 1.81969 2.33352 2.33798 1.95385 2.20490 2.12443 1.83524 2.05723 2.24453 1.92133 2.12059 2.24126 1.84992 2.31535 2.11790 1.86444 2.19966 2.21803 1.29095 1.80523 1.84779 1.98418 1.93343 1.88846 1.86223 1.94050 1.85075 2.02159 1.91772 1.94163 1.84450 1.83783 1.89399 1.87912 1.93801 1.93332 1.90406 1.89739 1.91107 2.27601 1.89881 1.89708 1.89709 1.92312 1.92330 1.92386 1.88926 1.89535 1.90848 1.92484 1.92084 1.92446 1.91161 1.89752 1.89015 1.92709 1.91329 1.92369 2.53020 2.71873 1.90112 1.89313 1.97402 1.91964 1.97624 1.89621 1.90775 1.91398 1.84823 1.95584 1.88901 1.96794 1.90589 1.88883 1.85289 1.89443 1.91833 1.91462 1.93941 1.93215 1.86492 0.90333 1.58266 1.90876 1.90525 1.91802 1.93122 1.93066 1.86953 1.87948 1.88200 1.99345 1.99065 2.29907 3.09617 2.48600 2.93485 3.95401 -0.00197 2.63299 3.13692 -0.51130 0.00178 -3.09319 -3.13726 0.05096 0.00143 3.13970 -2.55914 0.57912 -1.17187 1.32708 -0.00039 3.13598 -3.13836 -0.00198 -0.00079 3.09355 -3.13789 -0.04356 3.10464 -0.03246 0.01900 -3.11811 1.79142 -1.75200 1.59634 -1.45929 0.63743 2.65921 -1.44677 0.64108 2.73885 2.69992 -1.49542 0.60235 0.68946 2.77731 -1.40811 3.04049 0.95721 -1.17022 0.91318 -1.17011 2.98564 -1.08974 3.11016 0.98273 -1.96094 0.23190 2.19582 -1.06538 3.12345 1.02921 1.03940 -1.05495 3.13399 3.12245 1.02810 -1.06615 3.06329 0.97341 -1.12727 0.99499 -1.09488 3.08762 -1.07954 3.11377 1.01309 1.09878 -1.00830 -3.09856 -3.12303 1.05307 -1.03718 -1.04437 3.13174 1.04148 0.55729 2.88647 0.96212 -1.10542 3.05286 -1.42762 -2.74701 -0.59163 -1.00987 1.13012 -3.10497 -3.11628 -0.97628 1.07182 1.05678 -3.12380 -1.07954 -3.11547 -1.01287 1.03140 3.07823 -1.08060 0.96504 0.89833 3.02269 -1.21485 -1.12067 1.00369 3.04934 -1.10509 1.04149 3.10211 1.19115 -2.97688 -0.93134 -0.90163 1.21353 -3.02412 -2.91134 -0.79618 1.24936 3.06168 0.95027 -1.11916 -3.10184 1.08201 -0.98699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001350 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.450353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 6 9 9 10 11 11 11 12 12 12 15 15 15 16 18 18 18 19 19 19 20 20 20 25 30 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 48 48 2 6 8 3 9 4 5 6 7 48 10 30 11 12 13 14 15 16 17 18 19 20 35 21 22 23 24 25 26 27 28 29 35 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3173 1.3523 1.0782 1.3767 1.8252 1.3614 1.0785 1.3732 1.0757 1.4868 0.9878 2.4614 1.4107 1.5122 1.0946 1.0922 1.5165 1.092 1.0892 1.4931 1.4912 1.4919 3.0928 1.0867 1.086 1.0861 1.0866 1.0863 1.0849 1.0851 1.0861 1.0861 2.2694 1.0192 1.4494 1.4532 1.507 1.1042 1.094 1.5041 1.0942 1.1019 1.4187 1.0965 1.1003 1.4214 1.0961 1.0984 0.9631 0.9629 1.2348 1.2372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 2 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 12 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 19 9 30 30 32 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 16 16 33 33 33 43 43 44 34 37 6 6 49 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 25 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 37 37 37 37 37 37 40 43 48 48 48 6 8 8 3 9 9 4 5 5 6 7 7 4 48 48 30 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 35 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 35 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 25 32 43 44 45 44 45 45 46 47 49 50 50 111.9489 126.3294 121.7215 105.1499 117.8639 128.5945 110.0841 121.4996 128.416 105.9928 132.6606 121.3459 106.8242 126.033 127.0826 73.969 103.4508 105.8685 113.6827 110.7783 108.2024 106.6983 111.1844 106.0382 115.8275 109.8767 111.2482 105.6845 105.2988 108.5166 107.6653 111.0414 110.7705 109.0947 108.7129 109.4945 130.4182 108.7944 108.6943 108.6945 110.1875 110.1963 110.2293 108.2462 108.5951 109.3495 110.2841 110.0553 110.265 109.5273 108.7216 108.2976 110.4137 109.6228 110.2189 144.9967 155.7823 108.9324 108.4676 113.1021 109.9885 113.2302 108.6438 109.3062 109.6641 105.8939 112.0593 108.2326 112.7555 109.2022 108.2212 106.1611 108.5431 109.9109 109.6996 111.1194 110.7058 106.8521 51.7832 90.6988 109.3635 109.1646 109.8915 110.6521 110.6184 107.1162 107.6861 107.8302 114.2165 114.0563 131.7265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A92 A93 A94 2 25 2 9 35 9 10 32 10 30 16 30 -1 -1 -2 177.4198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 142.482 168.1493 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 8 8 2 2 8 8 1 1 9 9 1 3 2 2 5 5 3 3 7 7 1 1 4 4 30 2 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 15 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 12 12 15 24 26 19 9 9 30 30 30 33 33 33 30 30 30 32 32 32 31 31 31 35 35 35 36 36 36 31 34 36 31 31 31 38 38 38 39 39 39 32 41 42 33 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 19 19 19 25 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 37 37 2 2 2 2 6 6 6 6 3 3 3 3 9 9 4 4 4 4 6 6 6 6 48 48 48 48 10 30 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 35 35 25 25 25 35 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 37 37 37 37 37 37 37 37 37 40 40 40 43 43 3 9 3 9 4 48 4 48 4 5 4 5 30 30 6 7 6 7 1 48 1 48 49 50 49 50 11 31 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 35 35 35 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 25 32 35 35 35 16 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 16 16 43 44 45 43 44 45 43 44 45 46 46 46 47 47 -0.1115 150.8341 179.7308 -29.3236 0.1031 -177.2311 -179.7476 2.9183 0.0784 179.8897 -146.6015 33.2098 -67.1357 76.0115 -0.0181 179.6738 -179.8127 -0.1209 -0.0484 177.2493 -179.7831 -2.4854 177.8838 -1.8562 1.0829 -178.6571 102.6396 -100.4687 91.382 -83.6161 36.5165 152.3547 -82.898 36.7292 156.9219 154.69 -85.6828 34.5098 39.5008 159.128 -80.6793 174.2165 54.8521 -67.0396 52.3295 -67.0349 171.0734 -62.4289 178.2068 56.3151 -112.3608 13.2796 125.8032 -61.0385 178.9624 58.9713 59.5586 -60.4405 179.5685 178.9069 58.9078 -61.0832 175.5274 55.7882 -64.5739 57.0221 -62.717 176.9209 -61.8399 178.421 58.0588 62.971 -57.7562 -177.5193 -178.921 60.3518 -59.4113 -59.8229 179.4499 59.6869 31.9201 165.3896 55.0394 -63.4199 174.8322 -81.7298 -157.3097 -33.8133 -57.8612 64.7527 -177.9029 -178.5517 -55.9378 61.4066 60.524 -179.0032 -61.8765 -178.5217 -58.049 59.0777 176.3614 -61.923 55.2828 51.4616 173.1772 -69.617 -64.2174 57.4981 174.704 -63.3176 59.6742 177.7397 68.2454 -170.5621 -53.3621 -51.6626 69.5298 -173.2701 -166.81 -45.6176 71.5825 175.4215 54.4485 -64.1218 -177.705 62.0085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 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3.988337 3.777855 5.140648 3.218581 6.004012 5.762410 5.287622 1.945683 3.470419 4.036860 7.314629 5.803668 6.099952 0.962941 2.330527 2.297915 7.910519 0.000000 2.530756 3.642508 3.635286 2.560870 4.658632 1.486756 2.842193 2.808851 5.160542 5.969926 6.003437 5.562684 5.654766 7.079914 6.721626 4.678110 5.573114 6.579160 7.211276 7.942472 5.853165 7.569923 6.486049 8.088135 6.523477 7.613733 8.285970 7.862577 8.753373 4.324452 4.589128 4.744201 5.965782 3.632967 5.559314 5.296552 6.315446 6.438502 6.656677 4.524196 2.967778 3.262162 6.065904 7.408901 6.025244 4.194574 6.519324 0.000000 3.564136 4.487189 4.124015 2.821494 5.020326 2.289411 2.612966 4.002992 6.102902 6.957577 7.127499 6.721988 6.799441 8.213539 7.829534 5.789793 6.785564 7.635974 8.210583 9.101152 6.830050 8.583858 7.589379 9.059216 7.437342 8.619516 9.447107 9.058292 9.879632 5.076834 5.148155 5.315560 6.456419 4.280563 6.251698 5.655396 6.749983 6.769334 7.273347 5.110162 3.377617 4.176283 6.251457 7.841066 6.594147 4.760429 6.677898 1.234840 0.000000 2.787065 4.079814 4.441562 3.591388 5.512506 2.289270 4.034908 2.566399 5.342980 6.026674 5.781993 5.127622 5.413365 6.810769 6.247450 4.332048 4.932055 5.960946 6.960398 7.373225 5.327673 6.958666 5.695961 7.791224 6.394168 7.449320 7.815275 7.156635 8.174512 4.603392 4.967060 4.861957 6.399570 3.544715 5.495575 5.514777 6.918567 6.926843 6.929139 4.158236 3.152373 2.995121 6.882011 7.989200 6.572437 3.664532 7.393657 1.237210 2.255924 0.000000 C13H28N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3758,-.6787,-1.5106;-1.1688,.5527,-1.9303;-2.3408,1.2248,-1.6659;-3.2411,.3841,-1.086;-2.4582,2.2693,-1.9074;-2.6141,-.8337,-.9896;-4.2474,.5249,-.7329;-.6745,-1.4963,-1.5585;.5414,1.1894,-1.896;1.516,1.341,-1.8429;2.1171,.1228,-2.2231;2.2294,-.8775,-1.0946;1.5417,-.3628,-3.0177;3.0965,.345,-2.6525;3.4225,-.7043,-.1745;1.349,-.8124,-.4518;2.3053,-1.8952,-1.4752;3.2793,-1.6846,.9425;3.4676,.6752,.3898;4.6952,-.9875,-.8996;2.3622,-1.4673,1.4835;4.136,-1.5874,1.6029;3.2394,-2.6859,.5239;4.2885,.7256,1.1;2.5243,.876,.8897;3.6263,1.3871,-.4133;4.8221,-.2697,-1.7034;4.6529,-1.9975,-1.2967;5.5167,-.8952,-.1951;-.1209,.8932,.4561;-.4464,1.1914,1.3748;-.0279,.2158,2.3616;.0704,2.5243,1.6359;-.5719,-1.1437,2.0049;1.0687,.1523,2.4734;-.4116,.5208,3.3397;-.4068,3.5244,.6188;-.2664,2.8334,2.63;1.1715,2.5571,1.6611;-.0758,-2.0878,2.9405;-1.6681,-1.1204,2.0106;-.2638,-1.41,.9827;-1.8049,3.7264,.7764;.1378,4.4656,.7568;-.1796,3.165,-.3939;-.4872,-2.9366,2.7457;-2.0928,4.3409,.0932;-3.155,-2.0743,-.3742;-4.3017,-1.9611,.0699;-2.3712,-3.0313,-.396; 0.2868746 0.1906000 0.1680981 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= 941 935 941 941 941 MxSgAt= 50 MxSgA2= 50. 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 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= 948 946 947 947 948 MxSgAt= 50 MxSgA2= 50. 1 1.43265144e+01 6.33186519e-01 -2.74870037e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 7 6 6 6 1 1 6 1 1 8 1 1 8 1 1 1 1 6 8 8 0.044497817 -0.001406764 0.005992878 -0.021489471 -0.009674429 0.025628730 -0.008933196 -0.004563600 0.013487121 -0.024042374 0.007314262 -0.022990371 -0.002908166 -0.000986921 0.002525345 0.009307744 0.007725899 -0.022434474 0.001752562 -0.000766580 0.002525699 -0.004111479 -0.000013548 0.000041990 0.009212458 0.002944820 -0.001551695 -0.006946859 -0.001597588 0.000380787 0.000736972 -0.001390912 0.000956299 -0.000137347 0.000433647 -0.000138185 0.000214669 0.000077187 -0.000136855 -0.000240198 0.000296351 -0.000083609 0.000136997 -0.000220781 0.000005617 -0.000022944 0.000019186 0.000114821 -0.000164029 -0.000084095 -0.000077386 -0.000110928 0.000271836 0.000108558 -0.000043369 -0.000264274 0.000127522 0.000033798 -0.000287452 0.000206836 0.000097897 -0.000011519 -0.000046307 0.000092564 0.000029815 -0.000029540 0.000055255 -0.000060284 0.000016198 -0.000105304 0.000053596 -0.000185923 -0.000040628 0.000050403 0.000016102 0.000228691 0.000331559 -0.000084798 -0.000129421 -0.000093404 -0.000101181 -0.000038081 0.000179087 0.000102290 -0.000032631 0.000035962 -0.000038425 0.000711760 0.001054871 0.000144006 -0.000079406 -0.000111454 0.000242873 0.000244099 -0.000130181 0.000246149 0.000027659 0.000075578 -0.000355198 0.000246486 0.000007328 0.000305268 0.000022983 -0.000126320 -0.000034625 -0.000137381 -0.000103731 -0.000135655 -0.000277353 0.000026063 0.000114449 -0.000021128 -0.000168972 0.000026072 -0.000066732 -0.000024288 0.000054029 -0.000402950 -0.000056484 -0.000406652 -0.000270353 0.000010917 -0.000031361 0.000172171 -0.000076958 -0.000008183 0.000024429 -0.000233303 -0.000085558 -0.000025249 -0.000142828 0.000038604 0.000097546 0.000087667 -0.000158370 -0.000001296 0.000069953 -0.000038417 0.000089910 0.000085500 0.000005435 -0.041465257 -0.021192326 0.062898607 0.021990143 0.010652033 -0.033711959 0.022248920 0.011955476 -0.033447555 0.062898607 0.010044750 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.65662345814 -1107.65669427788 -0.000070819746 -1107.65669357186 0.000000706025 -1107.65669486506 -0.000001293200 -1107.65669489385 -0.000000028797 -1107.65669491450 -0.000000020641 -1107.65669491500 -0.000000000508 -1107.65669491506 -0.000000000060 -1107.65669491512 -0.000000000056 -1107.65669492 9 1.103112265205e+03 -6.742406708734e+03 2.454638511961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /apps/gaussian/g16c02/g16/l716.exe) PT697095.600S 2025-06-18T22:10:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H C O O 0.344270 -0.688988 -0.013050 0.016003 0.143405 -0.293811 0.144398 0.170700 0.383330 -0.643583 0.090266 -0.088702 0.083832 0.078081 0.155734 0.119034 0.122051 -0.129099 -0.209788 -0.179988 0.124965 0.122039 0.124219 0.129918 0.139092 0.135148 0.134595 0.132564 0.126868 0.041099 -0.378206 0.071471 0.096801 0.190125 0.006980 0.051682 0.152130 0.049815 0.030645 -0.639232 0.052455 0.014819 -0.629051 0.046348 0.040188 0.372287 0.368783 0.784598 -0.750093 -0.747148 -0.00000 -18.96383 -18.96003 -18.95563 -18.91779 -18.91771 -14.30655 -14.21835 -14.16470 -14.15651 -10.16515 -10.10080 -10.10025 -10.09455 -10.09334 -10.09272 -10.09193 -10.08565 -10.08542 -10.06526 -10.06307 -10.06251 -10.05804 -1.02751 -0.99378 -0.99326 -0.98967 -0.98042 -0.96805 -0.93803 -0.87001 -0.83500 -0.73717 -0.71864 -0.70845 -0.70798 -0.70285 -0.66196 -0.63150 -0.58911 -0.57422 -0.56398 -0.56020 -0.55185 -0.52352 -0.50214 -0.48858 -0.48131 -0.47940 -0.47792 -0.45819 -0.44435 -0.44369 -0.42503 -0.42108 -0.41744 -0.41438 -0.40949 -0.40317 -0.39565 -0.39049 -0.38316 -0.37805 -0.37312 -0.37140 -0.36928 -0.36690 -0.36565 -0.36406 -0.36345 -0.36225 -0.35326 -0.34863 -0.33340 -0.32361 -0.30676 -0.30363 -0.29201 -0.26539 -0.25993 -0.24483 -0.24260 -0.23845 -0.23748 -0.23647 -0.21770 -0.21070 -0.19539 -0.02625 0.02267 0.02405 0.04400 0.04586 0.04975 0.05578 0.06304 0.06478 0.07044 0.07499 0.07770 0.07861 0.08530 0.09015 0.09667 0.09893 0.10201 0.10748 0.11150 0.11358 0.12301 0.12380 0.12595 0.13169 0.13473 0.14295 0.14589 0.14861 0.15326 0.15445 0.15784 0.15938 0.16176 0.16545 0.16912 0.17179 0.18485 0.18936 0.19069 0.19664 0.20020 0.20839 0.21403 0.21805 0.22856 0.23112 0.23414 0.23633 0.24322 0.24998 0.25525 0.26017 0.26190 0.26430 0.27373 0.27482 0.28089 0.28506 0.28741 0.29747 0.29960 0.30779 0.31220 0.31973 0.32174 0.32854 0.33688 0.33794 0.34292 0.34778 0.35102 0.35322 0.35575 0.36085 0.36131 0.36353 0.37196 0.37539 0.37799 0.37927 0.38492 0.38604 0.39018 0.39479 0.39634 0.40084 0.40849 0.41318 0.41461 0.41536 0.41933 0.42405 0.42538 0.42683 0.43404 0.43608 0.43967 0.44494 0.44694 0.45085 0.45366 0.45602 0.46081 0.46755 0.47002 0.47320 0.47620 0.48310 0.48366 0.48656 0.49166 0.49437 0.49847 0.50249 0.50604 0.51320 0.51974 0.52366 0.52521 0.53098 0.54235 0.54453 0.55006 0.55246 0.55553 0.56531 0.57356 0.58096 0.58834 0.59253 0.59802 0.60323 0.60508 0.61127 0.61968 0.62869 0.63501 0.64474 0.64513 0.65162 0.65803 0.66044 0.66347 0.67564 0.68107 0.68736 0.69246 0.70368 0.70859 0.71209 0.71522 0.72470 0.73040 0.73337 0.74437 0.75165 0.75797 0.76591 0.77012 0.77636 0.78667 0.80034 0.80158 0.80579 0.81560 0.81800 0.82996 0.83713 0.84057 0.84690 0.85943 0.86181 0.86763 0.86803 0.87426 0.87956 0.89234 0.89537 0.89914 0.90519 0.91454 0.91895 0.92275 0.93345 0.93912 0.95644 0.96298 0.96853 0.97512 0.98841 0.99483 1.00055 1.00955 1.01170 1.02800 1.03530 1.04104 1.04431 1.04790 1.05572 1.06889 1.07631 1.08748 1.08947 1.10083 1.10937 1.11553 1.12694 1.13465 1.15503 1.15758 1.16250 1.18052 1.18181 1.18681 1.19239 1.20314 1.21246 1.21808 1.22261 1.24702 1.25141 1.25391 1.26763 1.27317 1.29286 1.30021 1.30570 1.33078 1.34091 1.37415 1.37788 1.38125 1.39110 1.39601 1.40347 1.40837 1.41293 1.42354 1.42971 1.43461 1.44411 1.45883 1.46113 1.46227 1.46955 1.47753 1.49047 1.49975 1.50614 1.51286 1.51532 1.52003 1.52377 1.52914 1.53414 1.54254 1.54652 1.55065 1.55634 1.56031 1.56131 1.57125 1.57703 1.58072 1.58219 1.58758 1.59308 1.59666 1.60125 1.60471 1.61388 1.61812 1.62521 1.63321 1.64065 1.64943 1.65047 1.65509 1.65985 1.67618 1.68020 1.68793 1.69086 1.70461 1.70878 1.72176 1.72494 1.73455 1.74566 1.75232 1.75568 1.75925 1.77401 1.77734 1.78698 1.79819 1.80685 1.81732 1.82517 1.82985 1.83794 1.84406 1.84655 1.85708 1.86273 1.87354 1.88255 1.89367 1.90353 1.90683 1.91965 1.92362 1.94658 1.95084 1.95420 1.95691 1.97457 1.97540 1.98203 1.98436 2.00308 2.01371 2.02116 2.02484 2.03014 2.04163 2.04868 2.05718 2.06169 2.07516 2.08200 2.09088 2.09393 2.10233 2.10554 2.11474 2.12760 2.13416 2.13916 2.15308 2.15625 2.17355 2.18060 2.18426 2.18928 2.19886 2.21182 2.22615 2.22963 2.24444 2.24917 2.25948 2.26577 2.27107 2.27459 2.27884 2.29004 2.29968 2.30984 2.31652 2.31768 2.32727 2.33161 2.34055 2.35037 2.35902 2.37354 2.37637 2.37881 2.38516 2.39440 2.39751 2.40585 2.41600 2.41906 2.43054 2.43832 2.44513 2.45052 2.45841 2.46492 2.47112 2.47692 2.48311 2.48915 2.49376 2.50044 2.50988 2.51383 2.52030 2.53056 2.53688 2.54545 2.54755 2.55723 2.56724 2.57444 2.57473 2.59353 2.60095 2.60401 2.62048 2.62360 2.63066 2.64566 2.64835 2.65674 2.65994 2.66733 2.67393 2.67719 2.68231 2.68402 2.69751 2.70153 2.70662 2.71308 2.72120 2.72816 2.73873 2.74819 2.75037 2.76189 2.77192 2.77765 2.78229 2.79494 2.79778 2.80989 2.81754 2.82022 2.82651 2.83244 2.84774 2.85350 2.86148 2.86646 2.87359 2.88120 2.88592 2.89221 2.89751 2.90209 2.91306 2.91817 2.92657 2.93166 2.94019 2.94252 2.95926 2.96142 2.96536 2.96809 2.98788 2.99261 2.99940 3.00636 3.01101 3.01893 3.04034 3.05079 3.05519 3.06357 3.06953 3.08262 3.08701 3.08841 3.09329 3.10013 3.10891 3.11657 3.12260 3.12612 3.13000 3.14058 3.14623 3.15569 3.16485 3.17415 3.17632 3.18907 3.19821 3.20436 3.21176 3.21862 3.23099 3.24166 3.24462 3.24860 3.25721 3.26440 3.27709 3.29246 3.29680 3.29805 3.31101 3.31831 3.32340 3.33123 3.33393 3.34004 3.34631 3.35142 3.36403 3.36666 3.37341 3.38248 3.38451 3.38919 3.39696 3.40002 3.41340 3.41939 3.42464 3.42774 3.43760 3.44343 3.45104 3.45281 3.46007 3.46533 3.47219 3.47942 3.48483 3.49549 3.49990 3.50813 3.51056 3.52048 3.53527 3.53879 3.54486 3.56225 3.56332 3.56464 3.57350 3.58501 3.59406 3.60076 3.60778 3.61717 3.62447 3.63347 3.63541 3.64253 3.65385 3.66096 3.67222 3.68989 3.69276 3.69943 3.70612 3.70951 3.71663 3.72786 3.74981 3.76519 3.77566 3.80548 3.81171 3.82091 3.83998 3.84669 3.85508 3.86402 3.87749 3.88639 3.89164 3.91727 3.92348 3.93089 3.94468 3.95373 3.96369 3.96924 3.97973 3.99657 4.00629 4.03139 4.04388 4.05126 4.06258 4.07651 4.08824 4.09996 4.13512 4.14239 4.15635 4.17801 4.18556 4.19634 4.20388 4.20830 4.21432 4.22460 4.23007 4.24899 4.27084 4.27374 4.28356 4.30752 4.31701 4.32922 4.34837 4.35549 4.37131 4.37918 4.39981 4.42040 4.42998 4.43463 4.43959 4.44463 4.46294 4.47930 4.48920 4.50343 4.54290 4.55252 4.59364 4.61689 4.64160 4.67250 4.71875 4.73620 4.77134 4.78611 4.80499 4.81575 4.83445 4.86974 4.89473 4.92221 4.93997 4.95224 4.95740 4.98512 5.01625 5.05230 5.08757 5.11366 5.17646 5.18632 5.19567 5.24804 5.28243 5.29458 5.31443 5.31990 5.32229 5.33400 5.33666 5.34784 5.35315 5.37434 5.38154 5.38904 5.39717 5.40477 5.40702 5.41146 5.41968 5.42517 5.43012 5.44588 5.44709 5.46535 5.49359 5.50229 5.50817 5.51896 5.52283 5.53075 5.55038 5.55096 5.58773 5.60227 5.60744 5.60922 5.61901 5.66410 5.66891 5.69762 5.72953 5.75927 5.78345 5.79826 5.82259 5.85582 5.86539 5.87042 5.87752 5.89152 5.89694 5.89779 5.95487 5.96267 5.99949 6.02319 6.03844 6.05992 6.06306 6.08539 6.09596 6.15440 6.26157 6.29591 6.32179 6.33530 6.40368 6.41359 6.48825 6.50537 6.56360 6.58810 6.60371 6.61489 6.63173 6.65321 6.66792 6.84665 6.85527 6.87592 6.88468 6.88859 6.94771 6.99129 7.01177 7.07049 7.12494 7.13313 7.15580 7.20067 7.31658 7.32451 7.33215 7.37561 7.40003 7.62270 22.50924 22.51309 22.53009 22.55654 22.57278 22.60523 22.63475 22.64165 22.65142 22.73807 22.99176 23.11352 23.78945 32.55144 32.63834 32.72269 33.06087 44.01603 44.07203 44.10547 44.12534 44.16622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H C O O 0.285353 -0.694968 0.015385 -0.002461 0.107851 -0.279061 0.144285 0.178254 0.367116 -0.638506 0.097568 -0.039113 0.090845 0.093150 0.155172 0.046441 0.123251 -0.142646 -0.171487 -0.153671 0.104898 0.127242 0.132090 0.134091 0.090923 0.136190 0.125369 0.126793 0.124493 0.067565 -0.400328 0.062974 0.091961 0.182541 0.051396 0.050955 0.135811 0.049745 0.045284 -0.645503 0.057557 0.033161 -0.627386 0.049864 0.051193 0.371697 0.368096 0.827694 -0.754276 -0.754844 -0.00000 1.08214078e+01 1.69211938e+00 -7.66847977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 27.5053 4.3009 -1.9491 27.9077 -123.4649 -143.9985 -140.5697 -43.6556 0.8601 0.0242 12.5462 -7.9875 -4.5587 -43.6556 0.8601 0.0242 459.7809 104.9358 -13.5216 95.2107 65.7050 -27.2028 25.8441 -11.2927 -2.7785 36.2359 -4787.3023 -2605.6916 -2061.4574 -691.2525 -15.0516 -382.6362 -169.6540 -81.9786 58.0569 -1471.3582 -1102.4699 -780.0872 -14.8568 41.4540 3.6294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1107.6566949 4.601E-9 7.623E-6 28.4192694,-8.0228176,-20.3964518,-12.8283173,15.011784,9.3166944 C01 [X(C13H28N4O5)] 9.452085 1.56884 -5.361998 0.000014776 -0.000017124 -0.000005932 0.000002109 0.000002339 0.000019455 0.000002338 -0.000014183 -0.000011506 0.000003320 0.000003956 -0.000004757 0.000003025 -0.000005920 -0.000005817 -0.000012336 -0.000004962 -0.000006436 -0.000002382 -0.000010628 -0.000008527 0.000006975 0.000004889 0.000000149 0.000002698 -0.000013753 -0.000026102 0.000004870 -0.000006804 0.000010626 0.000002093 0.000002502 -0.000007933 0.000012065 0.000007201 0.000019702 0.000006228 0.000000784 0.000004250 0.000009180 0.000006212 0.000004602 -0.000007001 0.000003605 0.000017062 0.000009804 0.000002395 0.000000428 0.000003936 0.000003808 0.000001648 -0.000002965 -0.000001259 -0.000005244 0.000006560 0.000008352 0.000011606 0.000015496 -0.000000175 0.000001060 -0.000000238 0.000005751 0.000002772 -0.000003699 0.000009363 0.000008372 -0.000002114 0.000008833 0.000005825 -0.000000211 0.000004114 0.000007903 -0.000011307 0.000003194 -0.000010564 0.000004266 0.000003869 0.000005541 0.000001918 0.000003242 0.000010635 0.000003045 0.000011917 0.000009910 0.000002123 0.000009442 0.000008925 -0.000002102 -0.000001084 0.000018063 -0.000001567 0.000003406 -0.000012425 -0.000003982 0.000005348 -0.000001685 -0.000003175 0.000006355 -0.000010256 -0.000010455 0.000008345 0.000003128 -0.000004261 -0.000001606 0.000007414 -0.000009148 -0.000001095 -0.000001630 0.000000249 -0.000009263 -0.000003661 -0.000006855 -0.000004191 -0.000005326 -0.000004238 -0.000007366 -0.000002179 -0.000006258 0.000001186 -0.000005363 -0.000007059 -0.000007421 -0.000002644 0.000000125 -0.000001955 -0.000000575 -0.000004570 -0.000007707 -0.000007988 -0.000000160 -0.000002612 -0.000005495 0.000001802 -0.000002358 -0.000005990 -0.000010674 0.000003355 0.000001818 0.000000386 -0.000004872 -0.000007942 0.000012833 -0.000002280 0.000008294 -0.000010774 -0.000003971 -0.000009396 -0.000004689 -0.000001172 -0.000013819 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5859,-2.0815,.4792;-1.8563,-1.7333,-.7622;-3.1581,-1.2862,-.7349;-3.6549,-1.3704,.5298;-3.6505,-.9306,-1.6261;-2.6403,-1.8805,1.3017;-4.6104,-1.1198,.9558;-.6534,-2.4843,.8409;-.4754,-1.1549,-1.806;.3876,-.9127,-2.2211;1.3336,-1.8217,-1.7025;1.8888,-1.4178,-.3552;.8894,-2.814,-1.575;2.1316,-1.9407,-2.4387;3.0294,-.4186,-.3831;1.1041,-.9532,.2457;2.2751,-2.2798,.1871;3.338,-.0437,1.0287;2.6485,.8075,-1.1414;4.248,-1.0239,-.9949;2.4571,.4151,1.4696;4.1663,.6587,1.0292;3.6069,-.942,1.5767;3.4642,1.5215,-1.0657;1.7449,1.2201,-.7017;2.4762,.5484,-2.1808;4.0439,-1.2842,-2.0284;4.5197,-1.9094,-.4277;5.0493,-.2918,-.9546;-.7722,.5564,-.0619;-1.0932,1.4427,.3257;-.2737,1.7787,1.473;-1.0458,2.4477,-.7229;-.3463,.6767,2.4984;.7829,1.9667,1.2134;-.6459,2.7111,1.9076;-1.9313,2.0931,-1.8858;-1.374,3.4012,-.2983;-.0262,2.617,-1.1052;.53,.9965,3.5673;-1.3777,.5642,2.8532;-.0622,-.2802,2.0353;-3.292,2.1684,-1.4821;-1.7344,2.7855,-2.7123;-1.6898,1.0837,-2.2452;.4203,.3231,4.2471;-3.8367,1.9027,-2.2305;-2.6602,-2.1109,2.7704;-3.7288,-1.8165,3.3148;-1.6002,-2.5583,3.2252; Gaussian 16 GINC-C0256 OSASU81 Checking optimization ES64L-G16RevC.02 144 C1[X(C13H28N4O5)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5859,-2.0815,.4792;-1.8563,-1.7333,-.7622;-3.1581,-1.2862,-.7349;-3.6549,-1.3704,.5298;-3.6505,-.9306,-1.6261;-2.6403,-1.8805,1.3017;-4.6104,-1.1198,.9558;-.6534,-2.4843,.8409;-.4754,-1.1549,-1.806;.3876,-.9127,-2.2211;1.3336,-1.8217,-1.7025;1.8888,-1.4178,-.3552;.8894,-2.814,-1.575;2.1316,-1.9407,-2.4387;3.0294,-.4186,-.3831;1.1041,-.9532,.2457;2.2751,-2.2798,.1871;3.338,-.0437,1.0287;2.6485,.8075,-1.1414;4.248,-1.0239,-.9949;2.4571,.4151,1.4696;4.1663,.6587,1.0292;3.6069,-.942,1.5767;3.4642,1.5215,-1.0657;1.7449,1.2201,-.7017;2.4762,.5484,-2.1808;4.0439,-1.2842,-2.0284;4.5197,-1.9094,-.4277;5.0493,-.2918,-.9546;-.7722,.5564,-.0619;-1.0932,1.4427,.3257;-.2737,1.7787,1.473;-1.0458,2.4477,-.7229;-.3463,.6767,2.4984;.7829,1.9667,1.2134;-.6459,2.7111,1.9076;-1.9313,2.0931,-1.8858;-1.374,3.4012,-.2983;-.0262,2.617,-1.1052;.53,.9965,3.5673;-1.3777,.5642,2.8532;-.0622,-.2802,2.0353;-3.292,2.1684,-1.4821;-1.7344,2.7855,-2.7123;-1.6898,1.0837,-2.2452;.4203,.3231,4.2471;-3.8367,1.9027,-2.2305;-2.6602,-2.1109,2.7704;-3.7288,-1.8165,3.3148;-1.6002,-2.5583,3.2252; Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 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 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 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 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 6 9 9 10 11 11 11 12 12 12 15 15 15 16 18 18 18 19 19 19 20 20 20 25 30 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 48 48 2 6 8 3 9 4 5 6 7 48 10 30 11 12 13 14 15 16 17 18 19 20 35 21 22 23 24 25 26 27 28 29 35 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3173 1.3523 1.0782 1.3767 1.8252 1.3614 1.0785 1.3732 1.0757 1.4868 0.9878 2.4614 1.4107 1.5122 1.0946 1.0922 1.5165 1.092 1.0892 1.4931 1.4912 1.4919 3.0928 1.0867 1.086 1.0861 1.0866 1.0863 1.0849 1.0851 1.0861 1.0861 2.2694 1.0192 1.4494 1.4532 1.507 1.1042 1.094 1.5041 1.0942 1.1019 1.4187 1.0965 1.1003 1.4214 1.0961 1.0984 0.9631 0.9629 1.2348 1.2372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 2 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 12 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 19 9 30 30 32 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 16 16 33 33 33 43 43 44 34 37 6 6 49 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 25 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 37 37 37 37 37 37 40 43 48 48 48 6 8 8 3 9 9 4 5 5 6 7 7 4 48 48 30 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 35 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 35 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 25 32 43 44 45 44 45 45 46 47 49 50 50 111.9489 126.3294 121.7215 105.1499 117.8639 128.5945 110.0841 121.4996 128.416 105.9928 132.6606 121.3459 106.8242 126.033 127.0826 73.969 103.4508 105.8685 113.6827 110.7783 108.2024 106.6983 111.1844 106.0382 115.8275 109.8767 111.2482 105.6845 105.2988 108.5166 107.6653 111.0414 110.7705 109.0947 108.7129 109.4945 130.4182 108.7944 108.6943 108.6945 110.1875 110.1963 110.2293 108.2462 108.5951 109.3495 110.2841 110.0553 110.265 109.5273 108.7216 108.2976 110.4137 109.6228 110.2189 144.9967 155.7823 108.9324 108.4676 113.1021 109.9885 113.2302 108.6438 109.3062 109.6641 105.8939 112.0593 108.2326 112.7555 109.2022 108.2212 106.1611 108.5431 109.9109 109.6996 111.1194 110.7058 106.8521 51.7832 90.6988 109.3635 109.1646 109.8915 110.6521 110.6184 107.1162 107.6861 107.8302 114.2165 114.0563 131.7265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A92 A93 A94 A95 2 25 2 25 9 35 9 35 10 32 10 32 30 16 30 16 -1 -1 -2 -2 177.4198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 142.482 168.1493 226.5305 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 6 8 8 2 2 8 8 1 1 9 9 1 3 2 2 5 5 3 3 7 7 1 1 4 4 30 2 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 15 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 12 12 15 24 26 19 9 9 30 30 30 33 33 33 30 30 30 32 32 32 31 31 31 35 35 35 36 36 36 31 34 36 31 31 31 38 38 38 39 39 39 32 41 42 33 44 45 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 19 19 19 25 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 9 9 4 4 4 4 6 6 6 6 48 48 48 48 10 30 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 35 35 25 25 25 35 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 37 37 37 37 37 37 37 37 37 40 40 40 43 43 43 3 9 3 9 4 48 4 48 4 5 4 5 30 30 6 7 6 7 1 48 1 48 49 50 49 50 11 31 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 35 35 35 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 25 32 35 35 35 16 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 16 16 43 44 45 43 44 45 43 44 45 46 46 46 47 47 47 -0.1115 150.8341 179.7308 -29.3236 0.1031 -177.2311 -179.7476 2.9183 0.0784 179.8897 -146.6015 33.2098 -67.1357 76.0115 -0.0181 179.6738 -179.8127 -0.1209 -0.0484 177.2493 -179.7831 -2.4854 177.8838 -1.8562 1.0829 -178.6571 102.6396 -100.4687 91.382 -83.6161 36.5165 152.3547 -82.898 36.7292 156.9219 154.69 -85.6828 34.5098 39.5008 159.128 -80.6793 174.2165 54.8521 -67.0396 52.3295 -67.0349 171.0734 -62.4289 178.2068 56.3151 -112.3608 13.2796 125.8032 -61.0385 178.9624 58.9713 59.5586 -60.4405 179.5685 178.9069 58.9078 -61.0832 175.5274 55.7882 -64.5739 57.0221 -62.717 176.9209 -61.8399 178.421 58.0588 62.971 -57.7562 -177.5193 -178.921 60.3518 -59.4113 -59.8229 179.4499 59.6869 31.9201 165.3896 55.0394 -63.4199 174.8322 -81.7298 -157.3097 -33.8133 -57.8612 64.7527 -177.9029 -178.5517 -55.9378 61.4066 60.524 -179.0032 -61.8765 -178.5217 -58.049 59.0777 176.3614 -61.923 55.2828 51.4616 173.1772 -69.617 -64.2174 57.4981 174.704 -63.3176 59.6742 177.7397 68.2454 -170.5621 -53.3621 -51.6626 69.5298 -173.2701 -166.81 -45.6176 71.5825 175.4215 54.4485 -64.1218 -177.705 62.0085 -56.5371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00077 0.00145 0.00171 0.00230 0.00258 0.00270 0.00323 0.00332 0.00407 0.00414 0.00429 0.00480 0.00579 0.00592 0.00673 0.00828 0.00994 0.01156 0.01170 0.01198 0.01550 0.01664 0.01757 0.02008 0.02228 0.02306 0.02541 0.03006 0.03342 0.03591 0.03820 0.04064 0.04210 0.04400 0.04443 0.04557 0.04601 0.04614 0.04674 0.04696 0.04711 0.04828 0.04933 0.04958 0.05153 0.05185 0.05255 0.05402 0.05716 0.06218 0.06590 0.06632 0.06741 0.07026 0.07952 0.08330 0.08777 0.09279 0.09613 0.10019 0.10156 0.10281 0.10559 0.10903 0.11632 0.12266 0.12360 0.12385 0.12623 0.12773 0.13107 0.13294 0.13601 0.13823 0.14001 0.14341 0.14874 0.15829 0.16403 0.16771 0.16793 0.17346 0.17402 0.17828 0.18467 0.18955 0.19263 0.20619 0.21624 0.22589 0.22886 0.23422 0.23966 0.24629 0.27205 0.28905 0.29130 0.29842 0.29955 0.30350 0.30511 0.30647 0.31213 0.31552 0.31880 0.32249 0.32425 0.32453 0.32604 0.32836 0.33157 0.33233 0.33994 0.34193 0.34581 0.34846 0.35275 0.35349 0.35409 0.35443 0.35539 0.35575 0.35739 0.35816 0.36090 0.36155 0.36445 0.37029 0.37548 0.37911 0.37952 0.39329 0.39589 0.40331 0.41902 0.43445 0.45576 0.46745 0.52156 0.52167 0.56891 0.60667 0.80892 Angle between quadratic step and forces= 74.13 degrees. 1 2 3 0.00078848 0.00000109 0.00000000 0.00000111 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.48942 2.55554 2.03748 2.60150 3.44905 2.57277 2.03802 2.59493 2.03279 2.80956 1.86664 4.65143 2.66579 2.85763 2.06857 2.06397 2.86585 2.06364 2.05828 2.82147 2.81788 2.81919 5.84455 2.05348 2.05225 2.05238 2.05340 2.05288 2.05021 2.05055 2.05250 2.05248 4.28854 1.92609 2.73906 2.74618 2.84789 2.08654 2.06742 2.84234 2.06766 2.08236 2.68104 2.07201 2.07935 2.68597 2.07124 2.07559 1.82005 1.81969 2.33351 2.33799 1.95388 2.20486 2.12444 1.83521 2.05711 2.24440 1.92133 2.12057 2.24128 1.84992 2.31536 2.11789 1.86443 2.19969 2.21801 1.29100 1.80556 1.84775 1.98414 1.93345 1.88849 1.86224 1.94053 1.85072 2.02157 1.91771 1.94165 1.84454 1.83781 1.89397 1.87911 1.93804 1.93331 1.90406 1.89740 1.91104 2.27623 1.89882 1.89707 1.89708 1.92313 1.92329 1.92386 1.88925 1.89534 1.90851 1.92482 1.92083 1.92449 1.91161 1.89755 1.89015 1.92708 1.91328 1.92368 2.53067 2.71891 1.90123 1.89312 1.97400 1.91966 1.97624 1.89619 1.90775 1.91400 1.84820 1.95580 1.88901 1.96796 1.90594 1.88882 1.85286 1.89443 1.91831 1.91462 1.93940 1.93218 1.86492 0.90379 1.58299 1.90875 1.90528 1.91797 1.93124 1.93065 1.86953 1.87948 1.88199 1.99345 1.99066 2.29906 3.09656 2.48678 2.93476 3.95370 -0.00195 2.63255 3.13689 -0.51179 0.00180 -3.09327 -3.13719 0.05093 0.00137 3.13967 -2.55868 0.57962 -1.17174 1.32665 -0.00032 3.13590 -3.13832 -0.00211 -0.00085 3.09358 -3.13781 -0.04338 3.10466 -0.03240 0.01890 -3.11815 1.79140 -1.75351 1.59492 -1.45938 0.63733 2.65909 -1.44684 0.64105 2.73880 2.69985 -1.49545 0.60231 0.68942 2.77731 -1.40812 3.04065 0.95735 -1.17006 0.91332 -1.16998 2.98579 -1.08959 3.11029 0.98288 -1.96107 0.23177 2.19568 -1.06532 3.12348 1.02924 1.03949 -1.05489 3.13406 3.12251 1.02814 -1.06610 3.06353 0.97369 -1.12703 0.99522 -1.09462 3.08785 -1.07931 3.11403 1.01332 1.09905 -1.00804 -3.09830 -3.12276 1.05334 -1.03692 -1.04411 3.13199 1.04173 0.55711 2.88659 0.96062 -1.10689 3.05140 -1.42645 -2.74557 -0.59015 -1.00987 1.13015 -3.10499 -3.11632 -0.97630 1.07175 1.05634 -3.12420 -1.07995 -3.11579 -1.01315 1.03110 3.07809 -1.08076 0.96487 0.89818 3.02251 -1.21505 -1.12081 1.00353 3.04916 -1.10510 1.04151 3.10214 1.19111 -2.97687 -0.93134 -0.90168 1.21352 -3.02413 -2.91138 -0.79618 1.24935 3.06168 0.95031 -1.11914 -3.10154 1.08225 -0.98676 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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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 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -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 0.00000 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 0.00000 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 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-0.00004 0.00006 0.00000 0.00000 -0.00004 -0.00001 -0.00000 -0.00005 0.00002 0.00005 0.00321 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00282 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00004 0.00045 0.00027 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00006 0.00004 -0.00090 -0.00029 0.00014 0.00013 0.00001 -0.00003 -0.00008 -0.00007 0.00003 0.00004 0.00008 -0.00010 -0.00007 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00025 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00007 -0.00003 0.00007 -0.00000 -0.00010 -0.00001 -0.00006 -0.00001 0.00001 0.00006 0.00001 -0.00175 0.00023 -0.00007 0.00015 0.00010 -0.00005 0.00004 0.00003 -0.00007 0.00000 0.00005 0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00006 -0.00002 0.00002 -0.00004 -0.00001 -0.00077 -0.00007 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00004 -0.00120 -0.00084 0.00015 0.00122 -0.00003 0.00121 0.00014 0.00137 -0.00001 0.00004 -0.00017 -0.00012 0.00006 0.00001 -0.00142 -0.00147 -0.00057 0.00094 -0.00007 0.00011 -0.00001 0.00017 0.00005 -0.00000 -0.00010 -0.00016 -0.00007 -0.00011 -0.00001 -0.00005 -0.00014 0.00016 0.00001 -0.00011 -0.00012 -0.00009 0.00031 0.00031 0.00034 0.00027 0.00027 0.00030 0.00031 0.00031 0.00034 -0.00005 -0.00004 -0.00008 -0.00013 -0.00012 -0.00016 -0.00013 -0.00013 -0.00017 -0.00043 -0.00037 -0.00038 -0.00029 -0.00028 -0.00029 -0.00031 -0.00030 -0.00031 -0.00028 -0.00027 -0.00028 -0.00085 -0.00097 -0.00087 -0.00083 -0.00095 -0.00085 -0.00082 -0.00094 -0.00084 -0.00073 -0.00070 -0.00067 -0.00076 -0.00073 -0.00070 -0.00074 -0.00071 -0.00068 0.00116 -0.00006 0.00265 0.00257 0.00259 -0.00197 -0.00021 -0.00004 0.00042 0.00032 0.00043 0.00022 0.00012 0.00022 0.00004 0.00002 0.00004 0.00012 0.00010 0.00012 0.00013 0.00018 0.00019 0.00016 0.00021 0.00023 0.00014 0.00019 0.00021 -0.00010 -0.00018 -0.00019 -0.00015 -0.00018 -0.00018 -0.00012 -0.00015 -0.00016 -0.00013 -0.00016 -0.00016 -0.00070 -0.00077 -0.00075 -0.00077 -0.00073 -0.00073 -0.00002 0.00003 -0.00000 -0.00000 -0.00015 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00456 -0.00004 0.00006 0.00000 0.00000 -0.00004 -0.00001 -0.00000 -0.00005 0.00002 0.00005 0.00321 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00282 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00004 0.00045 0.00027 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00006 0.00004 -0.00090 -0.00029 0.00014 0.00013 0.00001 -0.00003 -0.00008 -0.00007 0.00003 0.00004 0.00008 -0.00010 -0.00007 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 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0.001200 YES YES NO YES -8.329647e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2076.9944079957 50 50 50 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.317346 0.000000 2.139740 1.376652 0.000000 2.188466 2.244090 1.361449 0.000000 3.165375 2.147032 1.078473 2.200304 0.000000 1.352336 2.212688 2.183876 1.373176 3.239602 0.000000 3.209332 3.303438 2.235075 1.075706 2.761060 2.139994 0.000000 1.078189 2.140279 3.192479 3.216628 4.181205 2.127108 4.187191 0.000000 2.704456 1.825160 2.891563 3.951214 3.188076 3.856376 4.972645 2.967369 0.000000 3.542929 2.799491 3.862624 4.911123 4.081723 4.745031 5.925842 3.595761 0.987782 0.000000 3.653856 3.326817 4.625786 5.483833 5.063686 4.982057 6.549064 3.294895 1.930734 1.410675 0.000000 3.634584 3.780399 5.062849 5.614150 5.704068 4.844843 6.636799 3.005179 2.786335 2.447535 1.512193 0.000000 3.298923 3.060596 4.406970 5.211985 4.915273 4.648160 6.286680 2.885387 2.160626 2.069743 1.094638 2.106231 0.000000 4.727945 4.330975 5.595679 6.528496 5.925631 6.063455 7.592815 4.336779 2.795368 2.036051 1.092208 2.161793 1.746932 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5.098025 6.099274 6.972804 6.327039 6.648794 7.927228 5.303071 3.428397 2.549304 2.674262 2.746587 3.767053 2.526034 2.114863 3.166259 3.694043 3.375501 1.084923 2.649101 3.652886 3.629425 4.197385 1.779417 1.781467 0.000000 6.214353 6.051286 7.317208 8.113215 7.713027 7.491610 9.155847 5.633654 4.526643 3.680200 2.782249 2.731653 3.535091 2.063056 2.117846 3.731390 3.004680 3.373890 2.666326 1.085104 4.200208 3.624738 3.647490 3.022379 3.649279 2.416535 0.000000 6.174963 6.387236 7.709140 8.248171 8.315419 7.365985 9.268026 5.357352 5.236427 4.613450 3.432793 2.677422 3.913280 3.122162 2.108432 3.610267 2.356562 2.645515 3.375286 1.086136 3.641109 2.973658 2.405522 3.645828 4.191471 3.645563 1.783060 0.000000 7.020286 7.057121 8.270296 8.895541 8.749011 8.169780 9.881543 6.368044 5.656182 4.870435 4.087341 3.408192 4.904206 3.665265 2.103025 4.176440 3.598840 2.631293 2.647101 1.086127 3.618851 2.370355 2.985011 2.410978 3.642642 2.971587 1.774459 1.781790 0.000000 2.813078 2.628418 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2.921986 2.076461 1.094034 2.673766 2.139557 1.754334 0.000000 4.810405 3.988697 3.774768 4.560888 3.487918 5.143228 5.057176 5.479072 3.560275 3.811116 5.100810 5.409435 5.668474 5.751847 5.759767 4.799669 6.411901 6.389469 4.814713 6.978024 5.773442 6.909114 7.202236 5.487311 3.959626 4.679622 6.865104 7.730544 7.435281 2.651740 2.452748 3.758737 1.504101 4.872335 4.121651 4.052725 0.000000 5.541659 5.177995 5.034406 5.353180 5.070495 5.662206 5.699704 6.037898 4.882565 5.040914 6.048264 5.819946 6.736554 6.738414 5.829952 5.039666 6.769436 5.985895 4.859924 7.188455 5.169127 6.322905 6.869400 5.246955 3.827221 5.148417 7.368893 7.934450 7.438278 2.917418 2.074607 2.642125 1.094158 4.037422 2.999249 2.423333 2.131213 0.000000 5.198008 4.732089 5.018011 5.633844 5.098232 5.731920 6.263088 5.495830 3.862717 3.725007 4.680575 4.528726 5.527603 5.216005 4.367302 3.981113 5.562800 4.790699 3.229526 5.615819 4.200630 5.095930 5.749682 3.658528 2.291538 3.420228 5.712971 6.450825 5.851911 2.427187 2.136567 2.722355 1.101938 4.105304 2.540399 3.077362 2.124405 1.755743 0.000000 4.846391 5.647212 6.109147 5.687031 6.939850 4.843662 6.141856 4.577057 5.874725 6.096815 6.029805 4.802147 6.410272 6.874847 4.884204 3.894134 5.020449 3.925674 5.166806 6.222465 2.907202 4.447307 4.145817 5.509033 4.444106 6.085114 6.990039 6.349962 6.521581 3.880789 3.652709 2.375690 4.795319 1.418743 2.558551 2.660294 6.082523 4.934662 4.976753 0.000000 3.560781 4.310324 4.412317 3.785077 5.240643 3.158810 4.109322 3.723853 5.047607 5.571931 5.813600 4.989166 6.013341 6.825936 5.555372 3.906557 5.342196 5.092701 5.676861 6.998451 4.079456 5.837090 5.361392 6.302206 4.776814 6.339845 7.525971 7.187650 7.519181 2.977366 2.690972 2.144496 4.055448 1.096458 3.053566 2.457432 5.010247 4.240384 4.659386 2.082319 0.000000 2.826316 3.627226 4.274455 4.045149 5.167699 3.121887 4.749396 2.575704 3.961333 4.326627 4.277345 3.288588 4.512169 5.252276 3.927571 2.239661 3.588462 3.553888 4.315411 5.320989 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0.2868746 0.1906000 0.1680981 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 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= 948 946 947 947 948 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.65669491511 -1107.65669492 1 1.103112263743e+03 -6.742406701093e+03 2.454638505784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 15167 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 2.08D+02 5.17D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 5.64D+01 1.65D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 8.98D-01 7.47D-02. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 1.13D-02 7.84D-03. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 6.27D-05 4.82D-04. 145 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 2.67D-07 2.52D-05. 61 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 6.71D-10 1.01D-06. 6 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 1.46D-12 5.20D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 6.36D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 965 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.162 -5.185 295.843 -11.552 -17.395 252.621 347.816 -8.846 336.061 -21.456 -17.522 283.791 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT76045.200S 2025-06-18T22:57:37.000 -18.96383 -18.96003 -18.95563 -18.91779 -18.91771 -14.30655 -14.21835 -14.16470 -14.15651 -10.16515 -10.10080 -10.10025 -10.09455 -10.09334 -10.09272 -10.09193 -10.08565 -10.08542 -10.06526 -10.06307 -10.06251 -10.05804 -1.02751 -0.99378 -0.99326 -0.98967 -0.98042 -0.96805 -0.93803 -0.87001 -0.83500 -0.73717 -0.71864 -0.70845 -0.70798 -0.70285 -0.66196 -0.63150 -0.58911 -0.57422 -0.56398 -0.56020 -0.55185 -0.52352 -0.50214 -0.48858 -0.48131 -0.47940 -0.47792 -0.45819 -0.44435 -0.44369 -0.42503 -0.42108 -0.41744 -0.41438 -0.40949 -0.40317 -0.39565 -0.39049 -0.38316 -0.37805 -0.37312 -0.37140 -0.36928 -0.36690 -0.36565 -0.36406 -0.36345 -0.36225 -0.35326 -0.34863 -0.33340 -0.32361 -0.30676 -0.30363 -0.29201 -0.26539 -0.25993 -0.24483 -0.24260 -0.23845 -0.23748 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22.55654 22.57278 22.60523 22.63475 22.64165 22.65142 22.73807 22.99176 23.11352 23.78945 32.55144 32.63834 32.72269 33.06087 44.01603 44.07203 44.10547 44.12534 44.16622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H C O O 0.285352 -0.694967 0.015386 -0.002461 0.107851 -0.279062 0.144285 0.178254 0.367116 -0.638507 0.097567 -0.039113 0.090845 0.093150 0.155172 0.046441 0.123251 -0.142646 -0.171487 -0.153671 0.104898 0.127242 0.132090 0.134091 0.090923 0.136190 0.125369 0.126793 0.124493 0.067566 -0.400327 0.062974 0.091961 0.182541 0.051396 0.050955 0.135811 0.049745 0.045284 -0.645503 0.057557 0.033161 -0.627386 0.049864 0.051193 0.371697 0.368096 0.827693 -0.754275 -0.754844 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 34 37 40 43 48 49 50 C N C C N O C C N C C C N C C C C O O C O O 0.463606 -0.694967 0.123237 0.141824 -0.279062 -0.271391 0.281562 0.130579 0.155172 0.221584 0.189716 0.222983 -0.332762 0.165325 0.186989 0.273260 0.236867 -0.273806 -0.259291 0.827693 -0.754275 -0.754844 0.00000 1.08214072e+01 1.69212215e+00 -7.66849698e-01 3.00161966e+02 -5.18453178e+00 2.95842954e+02 -1.15521620e+01 -1.73954674e+01 2.52620523e+02 -7.1324 -0.0001 0.0007 0.0014 10.0004 17.2422 29.1537 36.4620 39.9723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0823 36.0696 38.1387 50.1661 50.9883 57.5822 63.6326 70.5219 76.0728 87.4917 92.3677 104.4233 107.0515 126.6182 142.6984 147.1844 181.3811 185.9816 198.3760 201.2328 214.6200 231.5834 240.0023 243.9875 255.8944 280.4488 294.6292 308.5711 329.2024 346.8858 375.6692 382.6979 404.7196 425.3387 442.0093 450.3545 470.5390 548.8092 551.6260 554.9121 631.7494 679.2416 701.8519 720.4424 750.8359 763.2527 783.0100 802.0241 838.3853 857.6331 864.9574 873.0147 895.9860 908.7562 919.8278 922.8150 956.8388 966.4929 1012.7924 1024.9122 1040.0649 1047.8519 1053.4385 1072.7738 1074.7242 1078.3612 1090.1227 1111.3410 1112.2533 1121.4547 1149.1114 1153.0636 1157.2749 1172.5993 1191.1089 1217.7044 1227.8735 1242.9461 1251.3157 1254.3695 1256.2530 1283.9171 1290.4103 1299.2404 1304.4193 1312.5739 1321.3233 1355.1180 1361.6353 1367.8683 1377.4571 1393.5114 1401.1060 1426.8364 1435.0771 1443.6760 1452.7409 1460.5472 1462.2695 1467.6555 1468.2902 1474.1404 1478.0000 1485.0547 1488.2219 1492.5755 1492.9784 1498.4892 1500.5210 1507.4912 1509.1127 1513.1573 1515.2229 1527.3678 1543.4125 1735.4880 2933.8776 2958.5689 2989.4046 3000.1052 3040.6743 3041.3081 3047.7699 3064.8533 3067.7561 3079.1631 3086.9120 3089.2347 3092.8296 3106.6643 3153.2407 3201.1159 3203.5172 3206.3208 3206.5251 3211.8602 3215.2557 3243.9561 3255.2090 3287.6306 3292.4466 3438.2674 3805.9425 3806.8752 6.3552 7.1794 4.7239 5.6810 4.2890 5.2507 5.2903 5.5042 9.2851 3.4921 4.9231 3.6313 4.4111 3.3371 3.2884 3.2454 4.8117 2.2146 2.2003 2.4953 3.5989 6.2913 1.2671 1.1491 1.2177 2.2029 1.1626 2.0454 1.7200 1.3845 2.1601 3.1856 9.6212 2.3490 3.8958 2.2112 2.1491 2.4225 7.3784 2.5263 3.4019 2.6990 1.1912 3.1505 11.8537 1.2531 1.2702 7.8802 1.1466 1.3515 2.5196 1.4259 2.4286 2.4931 1.8310 3.8272 2.4383 2.5697 1.8854 3.7821 2.2264 2.7922 1.4284 1.8045 3.0240 1.2240 3.3183 2.1454 2.4638 1.6420 1.4599 1.6695 3.2455 1.6619 3.2562 1.1546 1.3660 1.1769 1.5737 1.6134 1.1693 1.8322 1.2950 3.4783 1.8618 1.0940 1.1199 1.3149 5.7306 1.3256 5.8118 1.2383 1.3659 1.2653 1.1450 1.1634 1.0870 1.3739 1.0919 1.0653 1.0526 1.5338 1.0972 1.1215 1.0878 1.1152 1.0757 1.2098 1.1173 1.2044 1.0913 1.7168 1.5428 1.0887 4.3341 12.8138 1.0702 1.0696 1.0588 1.0595 1.0974 1.0640 1.1016 1.0908 1.0934 1.0623 1.0320 1.0319 1.0334 1.0983 1.1058 1.1084 1.1075 1.1073 1.1074 1.1073 1.1071 1.0931 1.0957 1.0980 1.0768 1.0730 1.0666 1.0665 0.0027 0.0055 0.0040 0.0084 0.0066 0.0103 0.0126 0.0161 0.0317 0.0157 0.0247 0.0233 0.0298 0.0315 0.0395 0.0414 0.0933 0.0451 0.0510 0.0595 0.0977 0.1988 0.0430 0.0403 0.0470 0.1021 0.0595 0.1147 0.1098 0.0982 0.1796 0.2749 0.9285 0.2504 0.4484 0.2642 0.2803 0.4299 1.3228 0.4583 0.8000 0.7337 0.3457 0.9634 3.9373 0.4301 0.4588 2.9865 0.4748 0.5857 1.1106 0.6403 1.1487 1.2131 0.9127 1.9203 1.3153 1.4143 1.1395 2.3408 1.4190 1.8063 0.9340 1.2236 2.0579 0.8386 2.3234 1.5612 1.7958 1.2167 1.1358 1.3078 2.5609 1.3463 2.7219 1.0087 1.2134 1.0712 1.4518 1.4956 1.0872 1.7795 1.2705 3.4594 1.8665 1.1105 1.1520 1.4226 6.2599 1.4614 6.4971 1.4168 1.5799 1.5177 1.3894 1.4286 1.3516 1.7268 1.3755 1.3519 1.3370 1.9637 1.4122 1.4572 1.4194 1.4638 1.4128 1.6005 1.4821 1.6126 1.4643 2.3159 2.0869 1.4964 6.0830 22.7390 5.4277 5.5163 5.5748 5.6187 5.9781 5.7984 6.0288 6.0371 6.0626 5.9342 5.7939 5.8024 5.8243 6.2455 6.4783 6.6920 6.6964 6.7070 6.7086 6.7302 6.7430 6.7773 6.8409 6.9920 6.8772 7.4739 9.1027 9.1067 4.6938 6.2613 1.3770 6.7276 2.4729 3.0782 3.9604 4.0159 1.6662 3.1473 9.8233 2.5318 6.0499 12.8109 0.8727 24.9014 6.5166 70.7399 8.9113 8.0639 16.3404 2.9511 113.4786 2.1208 191.2199 0.2299 1.5888 19.4658 2.7506 0.5274 0.3034 3.1158 9.2478 0.6255 20.2583 0.0956 1.3756 1.8352 1.8345 12.1567 2.5134 12.5550 222.7653 2.5286 423.9568 82.5679 147.7816 48.7095 0.9489 29.8697 22.9768 1.5255 50.2694 13.8122 33.1350 51.3595 18.9523 48.0904 56.2244 56.8611 34.1857 39.9285 223.5394 5.9310 189.4912 0.5382 93.8782 1.6141 121.9565 38.9056 2.1719 31.2532 91.3037 2.7354 209.7738 14.6942 22.5697 60.6214 72.7334 0.9011 25.7163 1.4579 23.2333 498.2662 172.9280 1.5941 48.7041 15.8654 3.0191 2.6073 2.1459 21.3333 11.3337 16.4937 1.2526 6.8285 4.8195 9.8558 0.2521 1.0702 4.4928 9.0250 6.8049 14.8094 14.3732 51.5939 45.2425 32.7444 76.7840 1.5753 5.1206 37.0007 16.9005 4.5401 13.3446 1199.6838 197.2925 118.3263 103.3353 98.1623 63.4079 60.0386 63.8564 165.1519 15.8358 4.6963 9.4174 11.1383 5.0342 54.0034 7.0862 0.4065 1.2053 3.8189 4.4301 1.9408 1.3750 35.3252 34.6984 213.3620 1435.4855 12.3968 76.3192 69.6625 0.01 0.01 -0.06 -0.05 0.05 0.01 -0.05 -0.00 0.14 0.01 -0.07 0.14 -0.09 0.01 0.22 0.05 -0.06 0.01 0.03 -0.12 0.22 0.04 0.04 -0.17 -0.03 0.07 0.04 -0.03 0.04 0.07 -0.05 0.03 0.04 -0.08 0.01 0.03 -0.07 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