Gaussian 16 GINC-C0258 OSASU81 Checkingoptimization ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 87 87 850 (5D, 7F) def2TZVP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 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)] 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;1.5441,3.1676,-2.0241;1.7402,3.0238,-3.1569;1.3525,3.3108,-.8902; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1802620/Gau-1441903.inp" -scrdir="/tmp/slurmtmp.1802620/" 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 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 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 39 40 43 48 48 2 6 8 3 9 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 50 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 50 46 47 49 50 1.3453 1.3365 1.0835 1.3684 1.6997 1.3761 1.0815 1.3684 1.0816 1.0075 2.1862 1.4051 1.5037 1.097 1.098 1.5198 1.0901 1.0891 1.493 1.4942 1.4905 1.0866 1.0861 1.086 1.0865 1.0866 1.0836 1.085 1.0867 1.0861 2.106 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 1.7643 0.9628 0.9629 1.1586 1.1588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 6 1 2 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 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 33 33 33 43 43 44 33 34 37 25 25 39 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 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 37 37 37 37 37 37 39 40 43 50 50 50 6 8 8 3 9 9 4 5 5 6 7 7 4 30 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 50 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 50 46 47 39 48 48 115.5727 121.8753 122.5519 103.3023 127.3343 127.2844 108.6291 121.7347 129.636 109.458 128.9231 121.6185 103.0378 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 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 125.4713 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 109.7766 109.1343 109.3212 110.7943 110.5778 107.1825 140.017 107.9057 107.8849 97.0016 88.7538 91.4607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 A90 A91 2 49 2 49 9 48 9 48 10 50 10 50 30 2 30 2 -1 -1 -2 -2 174.4894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0937 175.7069 179.7851 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 30 2 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 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 15 24 26 19 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 31 31 38 38 38 39 39 39 31 37 38 32 41 42 33 44 45 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 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 19 19 19 25 25 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 37 37 37 39 39 2 2 2 2 6 6 3 3 3 3 9 9 4 4 4 4 6 6 10 30 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 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 25 25 25 50 50 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 40 40 40 43 43 43 50 50 3 9 3 9 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 31 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 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 50 50 50 39 48 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 50 50 50 46 46 46 47 47 47 25 48 0.1277 164.5383 -179.9943 -15.5837 -0.1153 -179.9925 -0.0838 -179.9467 -164.505 15.6321 -77.0491 83.7606 0.0201 -179.7442 179.8687 0.1044 0.0532 179.8378 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 -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 -170.3636 71.5781 -50.8491 82.2254 -9.0935 -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 64.06 -174.3338 -57.3976 -57.2608 64.3453 -178.7184 -172.4663 -50.8601 66.0762 -94.6456 141.6516 24.0503 178.2185 56.9315 -61.9337 -173.6454 65.7479 -52.9445 125.7995 -145.277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2042.9753690801 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 154 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00110 0.00122 0.00146 0.00164 0.00207 0.00326 0.00403 0.00429 0.00479 0.00510 0.00514 0.00574 0.00621 0.00802 0.00869 0.00946 0.01062 0.01296 0.01433 0.01764 0.02035 0.02189 0.02279 0.02494 0.02615 0.02997 0.03292 0.03717 0.03962 0.04176 0.04261 0.04782 0.04814 0.04902 0.05030 0.05219 0.05293 0.05510 0.05648 0.05707 0.05765 0.05875 0.05919 0.05992 0.06034 0.06047 0.06073 0.06188 0.06312 0.06340 0.06387 0.06741 0.07162 0.08044 0.08781 0.09168 0.09401 0.09907 0.10770 0.11351 0.11485 0.11639 0.12029 0.12476 0.12848 0.13460 0.13637 0.13814 0.14451 0.14590 0.15319 0.15915 0.15991 0.15999 0.16027 0.16063 0.16140 0.16223 0.16356 0.16424 0.16599 0.16776 0.17374 0.17953 0.19007 0.19326 0.21127 0.21911 0.22485 0.22986 0.23435 0.24311 0.24979 0.25651 0.29788 0.31036 0.31953 0.32535 0.32765 0.33187 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0.00000 0.00000 -0.00023 -0.00011 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00001 0.00004 0.00015 -0.00005 -0.00009 0.00001 -0.00006 0.00000 0.00000 -0.00012 -0.00001 -0.00012 -0.00000 0.00001 0.00000 -0.00003 0.00016 0.00013 0.00015 -0.00002 -0.00000 0.00002 0.00003 0.00005 0.00000 -0.00002 -0.00004 0.00031 0.00037 -0.00018 -0.00019 -0.00019 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00008 0.00008 0.00009 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00012 0.00011 0.00011 -0.00006 0.00001 -0.00021 -0.00023 0.00002 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00004 0.00003 0.00003 0.00004 0.00002 0.00003 0.00005 0.00004 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00008 -0.00009 -0.00004 0.00011 2.54220 2.52648 2.04910 2.58358 3.18953 2.60193 2.04335 2.58574 2.04396 1.90623 4.50819 2.65265 2.84144 2.07506 2.07582 2.87493 2.05986 2.05801 2.82007 2.82490 2.81507 2.05351 2.05250 2.05261 2.05396 2.05496 2.04629 2.05094 2.05308 2.05259 6.69688 1.92355 2.73777 2.74770 2.84684 2.08647 2.06730 2.84278 2.06890 2.08449 2.68797 2.06997 2.07901 2.68974 2.07283 2.07286 6.41096 1.81995 1.81950 2.19005 2.18970 2.01625 2.12538 2.14156 1.80450 2.23650 2.21964 1.89529 2.12302 2.26487 1.91051 2.25027 2.12239 1.79823 1.32432 1.75959 1.87061 1.96462 1.94036 1.94955 1.83188 1.92611 1.84413 2.03540 1.94734 1.90237 1.83631 1.83767 1.89788 1.87373 1.94036 1.94273 1.89399 1.90357 1.90827 1.89604 1.89648 1.90027 1.92216 1.92379 1.92449 1.88888 1.89448 1.89767 1.92259 1.93352 1.92571 1.90918 1.90169 1.88945 1.92812 1.91307 1.92182 2.09662 2.51033 1.89196 1.87395 1.96421 1.92670 1.96877 1.90122 1.89481 1.91474 1.85599 1.95492 1.89372 1.96076 1.91714 1.87826 1.85641 1.88571 1.92619 1.91299 1.93583 1.93461 1.86884 1.91638 1.90216 1.91527 1.93039 1.92802 1.87096 1.85332 1.88507 1.87752 1.36854 1.12685 1.03182 3.08391 3.15171 3.09691 3.14263 0.00011 2.92553 -3.14033 -0.21491 -0.00029 3.14014 0.00011 3.13812 -2.92814 0.20986 -0.77307 2.10355 -0.00030 -3.13653 -3.13791 0.00904 0.00034 3.13704 2.03140 -2.54939 0.63689 -2.66166 -0.61204 1.44321 -1.15161 0.95880 3.05495 3.01872 -1.15406 0.94210 1.03949 -3.13329 -1.03713 -2.96325 1.25086 -0.88119 1.15170 -0.91738 -3.04942 -0.85201 -2.92109 1.23005 -0.99403 -3.08527 1.10139 1.10475 -0.98649 -3.08301 -3.10103 1.09092 -1.00560 3.09921 1.01275 -1.08254 1.04237 -1.04409 -3.13938 -1.03207 -3.11853 1.06936 1.18866 -0.92077 -3.01077 -3.03034 1.14342 -0.94657 -0.96184 -3.07127 1.12192 -2.94899 1.26896 -0.87124 1.27422 0.20710 -0.93493 1.19136 -1.04623 1.07697 3.13349 -3.11622 -0.99302 1.06350 1.02062 3.13986 -1.09593 3.10113 -1.06281 0.98459 3.04930 -1.11464 0.93946 0.88291 3.00215 -1.22694 -1.13854 0.98071 3.03480 1.13701 -3.02924 -0.98534 -0.96869 1.14824 -3.09105 -2.98273 -0.86579 1.17810 -1.44720 2.67609 0.62229 3.04602 0.93276 -1.14085 -2.93960 1.24369 -0.82489 1.88303 3.05510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000505 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.382522e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 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 39 40 43 48 48 2 6 8 3 9 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 50 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 50 46 47 49 50 1.3453 1.337 1.0843 1.3672 1.6878 1.3769 1.0813 1.3683 1.0816 1.0087 2.3855 1.4037 1.5036 1.0981 1.0985 1.5214 1.09 1.0891 1.4923 1.4949 1.4897 1.0867 1.0861 1.0862 1.0869 1.0874 1.0829 1.0853 1.0864 1.0862 3.5438 1.0179 1.4488 1.454 1.5065 1.1041 1.094 1.5043 1.0948 1.1031 1.4224 1.0954 1.1002 1.4234 1.0969 1.0969 3.3926 0.9631 0.9628 1.1589 1.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 2 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 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 33 33 33 43 43 44 33 34 37 25 25 39 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 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 37 37 37 37 37 37 39 40 43 50 50 50 6 8 8 3 9 9 4 5 5 6 7 7 4 30 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 50 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 50 46 47 39 48 48 115.5224 121.775 122.7025 103.3905 128.1508 127.1686 108.592 121.6403 129.7674 109.464 128.9312 121.6041 103.0311 75.8739 100.8265 107.1778 112.5655 111.1746 111.7003 104.9592 110.3579 105.6609 116.6197 111.5742 108.9978 105.2123 105.2909 108.7408 107.3568 111.1741 111.31 108.5176 109.0661 109.3366 108.6355 108.6606 108.8779 110.1317 110.225 110.2649 108.2245 108.5454 108.729 110.1564 110.7828 110.335 109.3887 108.9587 108.2576 110.4734 109.6104 110.112 120.1407 143.8375 108.4018 107.3696 112.5412 110.3921 112.8025 108.9322 108.5645 109.7063 106.3403 112.0078 108.5017 112.3433 109.8453 107.6164 106.3647 108.0427 110.3625 109.6064 110.9146 110.8451 107.0766 109.8011 108.9864 109.7363 110.6033 110.4672 107.1979 106.1898 108.0068 107.5732 78.4094 64.5551 59.122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 2 49 2 9 48 9 10 50 10 30 2 30 -1 -1 -2 176.7004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5791 177.4432 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 30 2 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 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 15 24 26 19 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 31 31 38 38 38 39 39 39 31 37 38 32 41 42 33 44 45 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 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 19 19 19 25 25 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 37 37 37 39 2 2 2 2 6 6 3 3 3 3 9 9 4 4 4 4 6 6 10 30 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 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 25 25 25 50 50 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 40 40 40 43 43 43 50 3 9 3 9 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 31 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 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 50 50 50 39 48 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 50 50 50 46 46 46 47 47 47 25 0.0064 167.6272 -179.9269 -12.3062 -0.0163 179.9164 0.0065 179.8022 -167.7795 12.0162 -44.3022 120.5257 -0.0168 -179.711 -179.7906 0.5152 0.0194 179.7401 116.3928 -146.0869 36.4699 -152.4912 -35.0563 82.7007 -65.9834 54.9335 175.0346 172.9584 -66.1247 53.9764 59.557 -179.5261 -59.425 -169.7869 71.6642 -50.4935 65.9825 -52.5664 -174.7241 -48.8216 -167.3705 70.4718 -56.9554 -176.7746 63.1034 63.2952 -56.5239 -176.6459 -177.6776 62.5033 -57.6187 177.57 58.0248 -62.0266 59.722 -59.8232 -179.8746 -59.1349 -178.6801 61.2685 68.1043 -52.7574 -172.5049 -173.626 65.5123 -54.2353 -55.1102 -175.9719 64.2805 -168.9713 72.6998 -49.9249 73.0109 11.8653 -53.5554 68.2729 -59.9457 61.7049 179.535 -178.5483 -56.8977 60.9325 58.4759 179.9002 -62.7926 177.6818 -60.8938 56.4133 174.714 -63.8622 53.8292 50.5883 172.012 -70.2965 -65.2314 56.1924 173.8838 65.1437 -173.5639 -56.4579 -55.5042 65.7882 -177.1058 -170.9007 -49.6084 67.4976 -82.9177 153.3305 35.6547 174.5235 53.4424 -65.3666 -168.4206 71.2632 -47.2575 107.8915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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2.758976 3.685629 4.368976 3.570369 4.588773 5.281728 3.921711 5.200946 6.337926 4.859809 6.167493 6.038938 7.077402 6.901742 5.849909 4.505648 4.302757 5.769423 6.658771 6.992633 0.000000 3.493438 3.533458 4.426735 4.845638 5.010267 4.353755 5.740228 3.275667 3.263010 3.452981 4.422439 4.862243 4.393254 5.380860 5.630871 4.245672 5.738275 6.563437 5.013573 6.650537 6.139652 7.235061 7.227652 5.935652 4.481172 4.547155 6.324439 7.227334 7.384332 1.017897 0.000000 4.547388 4.428840 5.477038 6.084256 5.948996 5.591234 7.036900 4.157827 3.624891 3.404385 4.175687 4.158191 4.296943 5.217746 4.767727 3.349713 5.042086 5.479062 4.103825 5.986590 4.925961 6.112378 6.214109 4.991346 3.359099 3.917269 5.870844 6.599155 6.629078 2.016455 1.448764 0.000000 4.086614 3.890764 4.389269 4.832431 4.765582 4.682814 5.563369 4.215871 3.724360 3.951451 5.185980 5.735741 5.355389 6.008430 6.244272 5.246164 6.715055 7.286657 5.360600 7.117098 6.958446 7.806866 8.054300 6.132637 4.935769 4.721072 6.647493 7.829838 7.740275 2.008479 1.454024 2.414161 0.000000 4.642378 4.734680 5.980623 6.518528 6.578692 5.795523 7.538189 3.949904 3.939129 3.685961 3.953759 3.697283 3.805573 5.052199 4.610697 2.728515 4.331764 5.085644 4.389291 5.928111 4.410887 5.895090 5.629449 5.355558 3.617913 4.441044 5.998755 6.327931 6.664017 2.613009 2.426804 1.506481 3.741024 0.000000 4.853879 4.424464 5.430079 6.257665 5.718823 5.965536 7.218952 4.610923 3.276503 2.810455 3.659791 3.564778 4.053861 4.628638 3.907418 2.892947 4.558678 4.714736 3.071536 5.079511 4.289823 5.252462 5.536174 3.930192 2.394569 2.860210 4.952388 5.794144 5.648124 2.422406 2.134911 1.104112 2.696503 2.132524 0.000000 5.472517 5.413889 6.373430 6.908272 6.822187 6.410898 7.801205 5.079462 4.665772 4.416163 5.208527 5.043225 5.366805 6.242681 5.480742 4.162474 5.914959 6.028321 4.656772 6.759231 5.365779 6.553907 6.837867 5.402307 3.777965 4.571185 6.699706 7.431639 7.291309 2.918600 2.079453 1.093968 2.664349 2.139554 1.759396 0.000000 3.702636 3.669420 3.763769 3.880744 4.203198 3.870946 4.417302 4.100449 4.121650 4.653651 5.890104 6.717272 5.929512 6.585588 7.342327 6.351193 7.644545 8.500901 6.562548 8.050271 8.251621 9.061085 9.194440 7.349727 6.271282 5.790959 7.441094 8.699491 8.736256 2.619556 2.452866 3.753152 1.504337 4.877401 4.090777 4.066881 0.000000 5.090337 4.977886 5.456402 5.822734 5.808072 5.625751 6.487424 5.125432 4.744103 4.854910 6.056913 6.419169 6.254568 6.924337 6.817448 5.813165 7.406794 7.724329 5.806502 7.789342 7.293880 8.173166 8.561246 6.483107 5.243349 5.284285 7.397933 8.555056 8.325943 2.910549 2.079211 2.659225 1.094814 4.050443 3.033830 2.438707 2.140066 0.000000 4.409723 3.866080 4.288302 5.002929 4.426690 5.092870 5.737383 4.664886 3.389365 3.471894 4.814053 5.370671 5.196343 5.532626 5.663441 5.021620 6.412708 6.788290 4.660304 6.412507 6.585289 7.208725 7.602470 5.343824 4.385964 3.917485 5.880571 7.207040 6.957748 2.412200 2.133164 2.686955 1.103066 4.080659 2.496737 3.027347 2.117589 1.759513 0.000000 5.911814 5.845735 7.109171 7.781761 7.593664 7.125785 8.820274 5.228523 4.755610 4.227071 4.259814 3.485451 4.295123 5.305876 4.112697 2.397441 4.014624 4.199763 3.952121 5.566253 3.339552 4.947045 4.782705 4.783030 3.038656 4.346685 5.876143 5.964648 6.159504 3.877744 3.652729 2.370682 4.781945 1.422414 2.531911 2.662000 6.074957 4.949382 4.921539 0.000000 4.850384 5.220643 6.435277 6.761898 7.151372 5.870039 7.738695 4.033373 4.722206 4.625328 4.871329 4.677024 4.547989 5.961473 5.666886 3.708815 5.196063 6.054012 5.477241 6.984403 5.307385 6.880744 6.534265 6.426549 4.669770 5.522774 7.056925 7.327062 7.736932 3.031224 2.719145 2.148888 4.076787 1.095379 3.048390 2.455642 5.062244 4.257985 4.656262 2.082190 0.000000 3.903728 3.990172 5.313493 5.879612 5.946240 5.142987 6.936005 3.171675 3.230659 3.070390 3.129427 3.097911 2.795412 4.210252 4.279890 2.306524 3.650293 4.909890 4.330663 5.458779 4.403104 5.825104 5.305553 5.381566 3.786430 4.285021 5.471706 5.733682 6.317905 2.374107 2.631256 2.142926 3.997258 1.100164 2.529507 3.048815 4.931972 4.558697 4.261312 2.085026 1.765777 0.000000 4.075464 4.475705 4.617212 4.344727 5.248409 4.007731 4.769845 4.283519 5.142249 5.715934 6.820605 7.584633 6.678696 7.593488 8.353089 7.093430 8.438661 9.409585 7.642535 9.175939 9.040899 10.036787 10.067919 8.476140 7.219818 6.969297 8.637889 9.763563 9.906068 3.237765 2.915627 4.252343 2.395755 5.173356 4.884038 4.398558 1.423351 2.617788 3.326135 6.459053 5.050582 5.312680 0.000000 4.561028 4.344940 4.164570 4.322779 4.369221 4.596427 4.671293 5.088672 4.750299 5.238223 6.561196 7.405297 6.724299 7.165925 7.866409 7.103730 8.380516 9.066407 6.958088 8.474206 8.876412 9.528747 9.814166 7.632423 6.739226 6.120042 7.794564 9.196870 9.074961 3.582240 3.385440 4.536533 2.130707 5.793140 4.711687 4.739402 1.096896 2.499188 2.363487 6.895767 6.041632 5.889546 2.080365 0.000000 2.798020 2.697915 2.682614 2.822357 3.207770 2.930595 3.444459 3.399778 3.444009 4.151453 5.325800 6.344141 5.298991 5.919696 7.069824 6.119199 7.213903 8.318738 6.459673 7.644575 8.169617 8.935524 8.920046 7.302233 6.306233 5.619475 6.966441 8.209218 8.405127 2.411819 2.683236 4.029000 2.140258 4.963825 4.275986 4.591500 1.096909 3.049043 2.493652 6.208585 5.223359 4.772359 2.078704 1.765757 0.000000 6.256261 6.304049 7.621644 8.235163 8.166347 7.475358 9.287532 5.458685 5.285516 4.790655 4.572441 3.697222 4.446635 5.583156 4.458138 2.641933 3.971709 4.339042 4.575263 5.890191 3.426413 5.166082 4.733039 5.394328 3.737189 5.049354 6.300339 6.131191 6.514242 4.493534 4.358748 3.206918 5.596115 1.948775 3.448115 3.506273 6.809320 5.790076 5.798051 0.963075 2.286132 2.360060 7.094610 7.689210 6.880627 0.000000 4.065507 4.565685 4.482955 3.955613 5.141709 3.682444 4.197489 4.409661 5.506534 6.198620 7.273205 8.167520 7.067218 7.967278 8.992611 7.752044 8.984509 10.109675 8.347704 9.724730 9.791808 10.762026 10.720944 9.195925 7.998262 7.614602 9.122666 10.268180 10.490566 3.833836 3.702846 5.100163 3.214970 5.934084 5.702691 5.325771 1.944358 3.535583 4.035703 7.267060 5.787812 5.951701 0.962837 2.387775 2.240128 7.861060 0.000000 6.998017 6.270419 6.835428 7.789447 6.730848 7.897229 8.558783 7.063010 5.114278 4.577205 5.638515 5.500100 6.379268 6.292443 5.047628 5.115732 6.551508 5.780928 3.599350 5.874325 5.560667 5.786506 6.817541 3.733925 3.220623 3.313705 5.646147 6.878781 5.981167 4.699981 4.251229 3.631025 3.722104 4.884175 2.856740 3.479531 4.998627 3.576527 2.969375 4.882313 5.672188 5.382061 6.022454 5.003934 5.458451 5.830983 6.841365 0.000000 6.800984 5.891551 6.329074 7.400330 6.065487 7.680646 8.137415 7.006352 4.695965 4.159695 5.265979 5.304977 6.111724 5.751804 4.753978 5.148557 6.367534 5.686304 3.319408 5.315956 5.681855 5.655760 6.679917 3.391073 3.302776 2.783999 4.932692 6.353360 5.399390 4.788354 4.562634 4.134842 3.956982 5.350805 3.223131 4.249609 5.046013 4.076592 2.978230 5.428513 6.233630 5.635517 6.251690 4.960096 5.321434 6.354094 6.972328 1.158923 0.000000 7.384729 6.836993 7.497121 8.332351 7.524548 8.282415 9.117925 7.316642 5.748916 5.231909 6.216435 5.927411 6.844762 6.992504 5.576531 5.348712 6.934507 6.102297 4.196513 6.594876 5.683015 6.139136 7.147411 4.368038 3.543756 4.115129 6.493490 7.551417 6.716260 4.903775 4.255813 3.469689 3.848772 4.676428 2.946668 2.984781 5.224027 3.422571 3.392562 4.580094 5.319274 5.383200 6.021302 5.314065 5.836606 5.514778 6.914398 1.158740 2.317634 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:-2.919,-1.9376,.7;-2.1484,-1.9515,-.4025;-3.0485,-2.131,-1.4158;-4.3106,-2.2153,-.872;-2.7359,-2.1834,-2.4496;-4.2301,-2.0915,.4884;-5.2582,-2.3603,-1.3728;-2.4967,-1.8084,1.6903;-.5261,-1.5087,-.5463;.4405,-1.2206,-.5633;1.183,-2.2221,.0817;2.442,-1.6925,.7105;.6158,-2.664,.9117;1.4153,-3.0553,-.5954;3.5074,-1.1637,-.2381;2.2331,-.8691,1.3936;2.9251,-2.4946,1.2666;4.7431,-.9311,.5656;3.0886,.1337,-.8513;3.8067,-2.1456,-1.3176;4.5069,-.2461,1.3754;5.5016,-.4986,-.0805;5.0864,-1.8809,.9653;3.8987,.4881,-1.4834;2.8962,.8472,-.0535;2.1906,-.0308,-1.4336;2.9461,-2.234,-1.973;4.0409,-3.1058,-.8664;4.6594,-1.7806,-1.8828;-1.4854,.22,.7885;-1.4443,1.2153,.9976;-.0778,1.5551,1.3384;-1.9186,1.926,-.1789;.3749,.7672,2.54;.6284,1.37,.5102;-.0222,2.6256,1.5569;-3.3183,1.523,-.5548;-1.8838,3.0007,.0269;-1.2749,1.757,-1.0586;1.7533,1.045,2.7551;-.2202,1.0372,3.4191;.2155,-.3062,2.3591;-4.2248,1.9162,.4698;-3.5828,1.9982,-1.5074;-3.3624,.4381,-.7102;2.0206,.6105,3.572;-5.0688,1.4887,.2909;1.2851,3.151,-1.6247;1.2653,2.3751,-2.4853;1.3109,3.9342,-.7711; 0.2859834 0.1682650 0.1369617 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= 941 936 939 939 941 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= 941 941 941 941 941 MxSgAt= 50 MxSgA2= 50. 1 1.12475821e+01 -1.91230411e-01 -1.01704023e+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 0.000100857 0.000157429 0.000004180 -0.000026819 -0.000177322 -0.000150980 0.000027885 0.000142318 0.000112604 -0.000073825 0.000003706 -0.000074993 0.000061834 -0.000078288 0.000065138 -0.000055001 -0.000114703 0.000037439 -0.000024237 0.000032203 -0.000001024 -0.000035611 0.000045340 -0.000102321 -0.000094513 -0.000008536 0.000158434 0.000214086 0.000128053 -0.000256529 -0.000045829 0.000147999 0.000047405 -0.000251142 -0.000098395 0.000124998 -0.000050485 -0.000008657 -0.000008455 -0.000144517 0.000009368 0.000078217 0.000113684 -0.000753898 -0.000885087 -0.000094926 0.000186406 -0.000020186 0.000094424 -0.000013250 -0.000062495 -0.000059860 0.000263043 -0.000093293 0.004027963 -0.005328006 0.004356782 0.000118655 -0.000296472 0.000204690 0.000073147 0.000040387 0.000043988 0.000075550 0.000006392 0.000103439 -0.000059748 -0.000002745 -0.000080294 0.000740894 -0.000108743 -0.000440380 0.004518613 -0.006771295 0.001256768 -0.000058255 -0.001614304 -0.000019998 -0.000007863 -0.000051859 -0.000048077 -0.000021581 0.000202669 -0.000092387 0.000047398 0.000099986 -0.000107884 0.000159524 -0.000032770 -0.000088963 -0.002415152 -0.001015222 0.002795383 0.001319474 -0.000901114 -0.000836571 -0.002016609 -0.005825052 -0.007879474 -0.000145319 0.000192609 -0.000071322 -0.000212004 -0.000893589 0.001388379 0.000102806 0.000390583 -0.000064664 -0.000317397 0.000268011 0.003213713 0.000586242 0.000696670 0.000039482 -0.029166001 -0.009752494 0.007851245 0.000078764 -0.000082651 0.000133285 -0.000102184 -0.000019984 -0.000009480 0.000086131 0.000013772 -0.000013359 -0.001584675 -0.000344926 -0.000865853 0.000193199 0.000375279 -0.000412527 0.000023759 -0.000054910 -0.000072569 0.000010067 0.000022802 -0.000043203 -0.000364995 -0.000022570 -0.000024912 0.006583605 0.011838603 -0.005651158 -0.002962088 -0.000541954 0.001391260 0.021032070 0.019650080 -0.004928393 0.029166001 0.003966500 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.64150079230 -1107.64311108445 -0.001610292151 -1107.64311723292 -0.000006148470 -1107.64312105737 -0.000003824443 -1107.64312462608 -0.000003568719 -1107.64312476329 -0.000000137207 -1107.64312478775 -0.000000024455 -1107.64312479313 -0.000000005383 -1107.64312479333 -0.000000000200 -1107.64312479334 -0.000000000009 -1107.64312479 10 1.103140597596e+03 -6.590268431388e+03 2.379024570464e+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) PT722544.400S 2025-06-18T22:30:32.000 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 0.341917 -0.698749 -0.042444 0.002764 0.098899 -0.739583 0.083024 0.101207 0.369670 -0.644374 0.086097 -0.072508 0.082028 0.074720 0.194604 0.121090 0.121926 -0.125697 -0.356089 -0.175704 0.125951 0.122500 0.125427 0.149691 0.169853 0.151199 0.135200 0.133011 0.126234 0.035658 -0.388354 0.088136 0.174600 0.175994 -0.005264 0.050560 0.133057 0.037177 -0.042490 -0.639043 0.051479 0.016509 -0.630014 0.041218 0.040309 0.371567 0.365343 0.851729 -0.397532 -0.392502 -0.00000 -19.03545 -19.03545 -18.96731 -18.95677 -18.94299 -14.30343 -14.15157 -14.13223 -14.12429 -10.21641 -10.09624 -10.09549 -10.09204 -10.09161 -10.08691 -10.08657 -10.08025 -10.06022 -10.06011 -10.04893 -10.02755 -10.02560 -1.12042 -1.08184 -0.99537 -0.98629 -0.98597 -0.97203 -0.91800 -0.86704 -0.77374 -0.73524 -0.71628 -0.70733 -0.70366 -0.66069 -0.65558 -0.62654 -0.56550 -0.56214 -0.55675 -0.52491 -0.50735 -0.50091 -0.49489 -0.48708 -0.48070 -0.47663 -0.47543 -0.47266 -0.47080 -0.47046 -0.46582 -0.44170 -0.43090 -0.42028 -0.41568 -0.40915 -0.40222 -0.38821 -0.38229 -0.37192 -0.36678 -0.36340 -0.36262 -0.36124 -0.35866 -0.35583 -0.35084 -0.34799 -0.34592 -0.33507 -0.33403 -0.33184 -0.32767 -0.32021 -0.30176 -0.30008 -0.28910 -0.24501 -0.24106 -0.23472 -0.23123 -0.21631 -0.20959 -0.19435 -0.17614 0.01898 0.02028 0.02556 0.03207 0.04183 0.04710 0.04997 0.05252 0.06086 0.06333 0.06980 0.07222 0.07923 0.08214 0.08598 0.09461 0.09597 0.10377 0.10815 0.11185 0.11517 0.11628 0.12004 0.12422 0.12602 0.12871 0.13118 0.13485 0.13982 0.14423 0.14543 0.14850 0.15277 0.15470 0.16193 0.16463 0.17068 0.17391 0.18100 0.18138 0.19253 0.19654 0.20538 0.20601 0.21201 0.21954 0.22343 0.22963 0.23554 0.23961 0.24160 0.25449 0.25654 0.25912 0.26455 0.26784 0.27036 0.27441 0.27905 0.28415 0.28550 0.29186 0.29636 0.30364 0.30440 0.31210 0.32299 0.32543 0.33031 0.33401 0.33777 0.33987 0.34170 0.34517 0.35221 0.35737 0.35911 0.36387 0.37014 0.37093 0.37791 0.37827 0.38707 0.38833 0.39276 0.39415 0.39764 0.39861 0.40143 0.40466 0.41115 0.41591 0.41836 0.41941 0.42274 0.42541 0.43038 0.43409 0.43682 0.43775 0.44103 0.44575 0.44865 0.45223 0.45931 0.46068 0.46644 0.46880 0.47250 0.47554 0.47839 0.48401 0.48600 0.49064 0.49477 0.49517 0.50569 0.50906 0.51313 0.51506 0.52764 0.53111 0.53337 0.54090 0.54907 0.55364 0.55773 0.56463 0.56935 0.57638 0.58153 0.58918 0.59474 0.60143 0.60674 0.61817 0.62231 0.62624 0.62716 0.63397 0.64523 0.64660 0.65128 0.66087 0.67039 0.67484 0.68144 0.68368 0.69314 0.69989 0.70338 0.71085 0.71227 0.71439 0.71941 0.73198 0.73472 0.74269 0.75485 0.76023 0.76262 0.77354 0.78505 0.78855 0.79499 0.80416 0.81033 0.81719 0.82297 0.83344 0.84094 0.85044 0.85111 0.86134 0.86964 0.87264 0.88064 0.89178 0.89472 0.89999 0.90888 0.92623 0.92866 0.93378 0.93673 0.94463 0.95209 0.96576 0.97335 0.97466 0.97699 0.98196 0.98423 0.99737 0.99986 1.00519 1.00950 1.01894 1.01958 1.03805 1.05612 1.06222 1.06319 1.07147 1.08882 1.09813 1.10056 1.11857 1.13083 1.14258 1.14595 1.15111 1.15959 1.16696 1.17135 1.17576 1.18350 1.19116 1.20329 1.21099 1.22102 1.22548 1.24201 1.24957 1.27092 1.27342 1.28078 1.29540 1.31534 1.31914 1.32700 1.33730 1.34853 1.36034 1.36259 1.37165 1.38344 1.39187 1.39918 1.41444 1.41520 1.42153 1.42535 1.43069 1.43437 1.44052 1.45227 1.46479 1.46879 1.47978 1.48839 1.49319 1.49850 1.50276 1.51351 1.51671 1.52411 1.52754 1.53064 1.53281 1.53707 1.53930 1.55117 1.55643 1.56138 1.56397 1.57391 1.57566 1.57954 1.58156 1.58668 1.58980 1.59262 1.59991 1.60586 1.61293 1.62120 1.62424 1.63411 1.63623 1.64741 1.65304 1.65461 1.66261 1.66729 1.67171 1.68270 1.68915 1.69265 1.70664 1.71568 1.72086 1.73029 1.74519 1.74851 1.75762 1.76558 1.76767 1.77697 1.78338 1.79654 1.80277 1.80615 1.81148 1.82746 1.83482 1.84071 1.84714 1.85747 1.86725 1.87649 1.89233 1.90226 1.91228 1.91386 1.91587 1.92457 1.93040 1.93582 1.94259 1.95988 1.96925 1.97403 1.97948 1.98239 1.99756 2.00737 2.01513 2.02790 2.04146 2.04301 2.05457 2.06714 2.07267 2.08800 2.09058 2.09389 2.10868 2.11153 2.11683 2.12695 2.13250 2.14219 2.14443 2.15838 2.16860 2.17087 2.17779 2.19212 2.20195 2.21159 2.21856 2.23013 2.24139 2.24388 2.25099 2.25937 2.26848 2.27413 2.27989 2.28191 2.29017 2.29712 2.30780 2.31741 2.32884 2.33838 2.34221 2.35814 2.36439 2.37862 2.38723 2.39166 2.39408 2.39749 2.40335 2.41628 2.42107 2.42672 2.43357 2.43951 2.44196 2.45540 2.45841 2.46241 2.47651 2.48413 2.48913 2.49668 2.50449 2.50581 2.51361 2.52090 2.52645 2.53116 2.53526 2.55399 2.55641 2.56599 2.57406 2.57840 2.57845 2.59152 2.60292 2.60660 2.61625 2.61905 2.64088 2.64461 2.65489 2.65681 2.66050 2.66902 2.67310 2.68011 2.68603 2.68706 2.69100 2.69304 2.70604 2.71499 2.72386 2.73010 2.74206 2.75308 2.76229 2.76915 2.77712 2.78777 2.79167 2.79462 2.80222 2.81107 2.81264 2.82075 2.82341 2.83170 2.83958 2.84484 2.85351 2.86266 2.86757 2.87579 2.88044 2.88743 2.89249 2.89323 2.90300 2.91340 2.92445 2.93326 2.93922 2.94557 2.95426 2.96316 2.96574 2.97296 2.97864 2.98103 2.98376 2.98645 2.99888 3.00087 3.00915 3.01238 3.02979 3.03430 3.04642 3.05024 3.05526 3.06751 3.07394 3.07799 3.08558 3.09473 3.10366 3.11090 3.11795 3.13249 3.14409 3.15026 3.15174 3.15767 3.16894 3.17108 3.17893 3.19013 3.19776 3.20104 3.20409 3.20874 3.22035 3.22752 3.23925 3.24551 3.24877 3.25751 3.27143 3.28509 3.29497 3.30567 3.30846 3.31635 3.32573 3.32656 3.33836 3.34719 3.34796 3.35919 3.36961 3.37712 3.38332 3.39028 3.39280 3.40041 3.41670 3.41891 3.42308 3.42528 3.43117 3.43490 3.43740 3.44260 3.45328 3.45838 3.47434 3.47928 3.48165 3.49247 3.49728 3.50296 3.51065 3.51169 3.52620 3.52804 3.54717 3.55104 3.55395 3.55824 3.57318 3.58609 3.59252 3.59799 3.60350 3.61477 3.61942 3.62231 3.62836 3.64261 3.65862 3.66881 3.67702 3.67856 3.68889 3.69926 3.70665 3.72499 3.72566 3.74436 3.74795 3.76480 3.77881 3.78475 3.81783 3.83581 3.84318 3.85662 3.86346 3.86962 3.88246 3.90503 3.90670 3.90847 3.91914 3.92886 3.93559 3.94779 3.95243 3.96708 3.98497 3.98763 3.99785 4.01303 4.04872 4.05569 4.06864 4.07984 4.08274 4.13119 4.13858 4.14962 4.17866 4.18746 4.19007 4.20171 4.21193 4.21698 4.23798 4.24092 4.25364 4.26751 4.27975 4.29760 4.30752 4.32502 4.33292 4.34519 4.36649 4.36887 4.39022 4.40626 4.41815 4.42924 4.43650 4.46389 4.46699 4.48079 4.50263 4.50994 4.54073 4.54314 4.59181 4.63578 4.64124 4.66985 4.69390 4.72598 4.77825 4.78395 4.79549 4.84938 4.86403 4.87981 4.90012 4.91422 4.93262 4.94339 4.95877 4.97155 4.98178 4.98947 5.01066 5.09630 5.17846 5.20963 5.21289 5.22340 5.23772 5.25078 5.27831 5.28046 5.28189 5.28309 5.30869 5.31932 5.32399 5.32584 5.33247 5.33453 5.34284 5.35745 5.37169 5.37972 5.38422 5.38795 5.39747 5.40639 5.40671 5.41223 5.42460 5.44810 5.45796 5.47274 5.50079 5.51014 5.52275 5.54285 5.54681 5.55573 5.58081 5.59953 5.61127 5.61380 5.64914 5.70269 5.72324 5.74612 5.78298 5.79729 5.80022 5.84999 5.86271 5.87391 5.88728 5.90042 5.92166 5.94790 5.95274 5.95694 5.97506 6.01935 6.03620 6.05943 6.06409 6.07628 6.13316 6.14334 6.21761 6.26585 6.27173 6.40202 6.40762 6.40909 6.41505 6.45204 6.46740 6.58802 6.60771 6.61363 6.62031 6.63192 6.65393 6.84802 6.86215 6.88135 6.89009 6.93300 6.94667 6.95033 6.99130 7.01801 7.12708 7.14493 7.20651 7.22961 7.24889 7.31137 7.32347 7.46656 7.53422 7.70016 22.52046 22.52440 22.52999 22.55670 22.58007 22.59883 22.61979 22.63829 22.65636 22.75079 22.93717 22.99122 24.14899 32.39248 32.58014 32.61706 32.72559 44.04737 44.07259 44.14441 44.21026 44.30222 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 0.295296 -0.688239 -0.032888 -0.002762 0.079497 -0.713619 0.081932 0.103965 0.384902 -0.656223 0.103525 -0.054922 0.068378 0.068570 0.173786 0.100308 0.115828 -0.131136 -0.254423 -0.178260 0.122634 0.121406 0.124153 0.134963 0.127094 0.141880 0.134769 0.132866 0.125566 0.103441 -0.426183 0.098491 0.085660 0.140261 -0.014038 0.060192 0.177090 0.050585 0.038531 -0.618548 0.053712 0.041665 -0.637343 0.038398 0.030011 0.372815 0.367594 0.851287 -0.424074 -0.418397 -0.00000 1.08545229e+01 -4.62339918e-01 -5.96521280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 27.5894 -1.1752 -1.5162 27.6561 -119.7902 -145.8572 -125.1523 -41.9020 11.9550 -7.8834 10.4764 -15.5906 5.1143 -41.9020 11.9550 -7.8834 471.2036 21.9976 44.3520 135.6974 18.9788 -73.7675 62.9020 -1.0455 -29.8667 -2.1807 -5888.0396 -3308.1298 -1284.4314 -781.3606 192.9528 -315.8744 -88.4222 87.7729 -7.8687 -1793.5372 -1279.7246 -754.5120 8.3915 10.4166 -54.8107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1107.6431248 5.232E-9 4.31E-6 9.684122,-13.8677456,4.1836237,-30.1751372,8.4323746,-7.4276368 C01 [X(C13H28N4O5)] 10.8802315 0.0259894 -0.1007576 -0.000002086 0.000004324 -0.000005524 -0.000002662 0.000003136 -0.000003598 -0.000002010 0.000006878 -0.000005984 -0.000002356 0.000009809 -0.000006896 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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:-2.6642,-1.6023,.223;-1.8443,-1.5472,-.8421;-2.6885,-1.7323,-1.9015;-3.9691,-1.8886,-1.4202;-2.3272,-1.7375,-2.9206;-3.9562,-1.8057,-.0545;-4.8855,-2.058,-1.9691;-2.2935,-1.4872,1.2355;-.2385,-1.0303,-.8961;.714,-.7004,-.859;1.4703,-1.6894,-.2107;2.6745,-1.1266,.4923;.8862,-2.182,.578;1.7701,-2.4893,-.9012;3.7574,-.5218,-.3887;2.3983,-.3357,1.1896;3.1671,-1.9248,1.0458;4.9436,-.2623,.4787;3.3094,.7755,-.9811;4.1489,-1.4544,-1.4824;4.6404,.3852,1.297;5.7107,.2232,-.1177;5.3104,-1.2089,.8649;4.1308,1.1849,-1.5634;3.0493,1.4537,-.1718;2.4471,.5914,-1.6096;3.3239,-1.5584,-2.1798;4.4049,-2.4177,-1.0502;5.0094,-1.0347,-1.9956;-1.3337,.6111,.4443;-1.3467,1.6,.6853;-.0136,1.9871,1.1;-1.7981,2.3274,-.49;.4187,1.1809,2.2969;.7372,1.8596,.3005;-.0157,3.0514,1.3533;-3.1599,1.8768,-.9432;-1.8207,3.3953,-.2502;-1.1082,2.2149,-1.3433;1.7721,1.5107,2.5848;-.2272,1.3962,3.155;.3157,.1081,2.0761;-4.1287,2.197,.0492;-3.4018,2.3708,-1.8922;-3.1484,.7966,-1.1335;2.021,1.0619,3.3997;-4.9438,1.7396,-.1819;1.4102,3.7358,-1.746;1.4642,2.9881,-2.6298;1.3622,4.4912,-.8686; Gaussian 16 GINC-C0258 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:-2.6642,-1.6023,.223;-1.8443,-1.5472,-.8421;-2.6885,-1.7323,-1.9015;-3.9691,-1.8886,-1.4202;-2.3272,-1.7375,-2.9206;-3.9562,-1.8057,-.0545;-4.8855,-2.058,-1.9691;-2.2935,-1.4872,1.2355;-.2385,-1.0303,-.8961;.714,-.7004,-.859;1.4703,-1.6894,-.2107;2.6745,-1.1266,.4923;.8862,-2.182,.578;1.7701,-2.4893,-.9012;3.7574,-.5218,-.3887;2.3983,-.3357,1.1896;3.1671,-1.9248,1.0458;4.9436,-.2623,.4787;3.3094,.7755,-.9811;4.1489,-1.4544,-1.4824;4.6404,.3852,1.297;5.7107,.2232,-.1177;5.3104,-1.2089,.8649;4.1308,1.1849,-1.5634;3.0493,1.4537,-.1718;2.4471,.5914,-1.6096;3.3239,-1.5584,-2.1798;4.4049,-2.4177,-1.0502;5.0094,-1.0347,-1.9956;-1.3337,.6111,.4443;-1.3467,1.6,.6853;-.0136,1.9871,1.1;-1.7981,2.3274,-.49;.4187,1.1809,2.2969;.7372,1.8596,.3005;-.0157,3.0514,1.3533;-3.1599,1.8768,-.9432;-1.8207,3.3953,-.2502;-1.1082,2.2149,-1.3433;1.7721,1.5107,2.5848;-.2272,1.3962,3.155;.3157,.1081,2.0761;-4.1287,2.197,.0492;-3.4018,2.3708,-1.8922;-3.1484,.7966,-1.1335;2.021,1.0619,3.3997;-4.9438,1.7396,-.1819;1.4102,3.7358,-1.746;1.4642,2.9881,-2.6298;1.3622,4.4912,-.8686; 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 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 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 39 40 43 48 48 2 6 8 3 9 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 50 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 50 46 47 49 50 1.3453 1.337 1.0843 1.3672 1.6878 1.3769 1.0813 1.3683 1.0816 1.0087 2.3855 1.4037 1.5036 1.0981 1.0985 1.5214 1.09 1.0891 1.4923 1.4949 1.4897 1.0867 1.0861 1.0862 1.0869 1.0874 1.0829 1.0853 1.0864 1.0862 3.5438 1.0179 1.4488 1.454 1.5065 1.1041 1.094 1.5043 1.0948 1.1031 1.4224 1.0954 1.1002 1.4234 1.0969 1.0969 3.3926 0.9631 0.9628 1.1589 1.1587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 6 1 2 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 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 33 33 33 43 43 44 33 34 37 25 25 39 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 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 37 37 37 37 37 37 39 40 43 50 50 50 6 8 8 3 9 9 4 5 5 6 7 7 4 30 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 50 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 50 46 47 39 48 48 115.5224 121.775 122.7025 103.3905 128.1508 127.1686 108.592 121.6403 129.7674 109.464 128.9312 121.6041 103.0311 75.8739 100.8265 107.1778 112.5655 111.1746 111.7003 104.9592 110.3579 105.6609 116.6197 111.5742 108.9978 105.2123 105.2909 108.7408 107.3568 111.1741 111.31 108.5176 109.0661 109.3366 108.6355 108.6606 108.8779 110.1317 110.225 110.2649 108.2245 108.5454 108.729 110.1564 110.7828 110.335 109.3887 108.9587 108.2576 110.4734 109.6104 110.112 120.1407 143.8375 108.4018 107.3696 112.5412 110.3921 112.8025 108.9322 108.5645 109.7063 106.3403 112.0078 108.5017 112.3433 109.8453 107.6164 106.3647 108.0427 110.3625 109.6064 110.9146 110.8451 107.0766 109.8011 108.9864 109.7363 110.6033 110.4672 107.1979 106.1898 108.0068 107.5732 78.4094 64.5551 59.122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 A90 A91 2 49 2 49 9 48 9 48 10 50 10 50 30 2 30 2 -1 -1 -2 -2 176.7004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5791 177.4432 180.0594 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 30 2 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 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 15 24 26 19 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 31 31 38 38 38 39 39 39 31 37 38 32 41 42 33 44 45 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 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 19 19 19 25 25 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 37 37 37 39 39 2 2 2 2 6 6 3 3 3 3 9 9 4 4 4 4 6 6 10 30 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 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 25 25 25 50 50 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 40 40 40 43 43 43 50 50 3 9 3 9 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 31 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 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 50 50 50 39 48 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 50 50 50 46 46 46 47 47 47 25 48 0.0064 167.6272 -179.9269 -12.3062 -0.0163 179.9164 0.0065 179.8022 -167.7795 12.0162 -44.3022 120.5257 -0.0168 -179.711 -179.7906 0.5152 0.0194 179.7401 116.3928 -146.0869 36.4699 -152.4912 -35.0563 82.7007 -65.9834 54.9335 175.0346 172.9584 -66.1247 53.9764 59.557 -179.5261 -59.425 -169.7869 71.6642 -50.4935 65.9825 -52.5664 -174.7241 -48.8216 -167.3705 70.4718 -56.9554 -176.7746 63.1034 63.2952 -56.5239 -176.6459 -177.6776 62.5033 -57.6187 177.57 58.0248 -62.0266 59.722 -59.8232 -179.8746 -59.1349 -178.6801 61.2685 68.1043 -52.7574 -172.5049 -173.626 65.5123 -54.2353 -55.1102 -175.9719 64.2805 -168.9713 72.6998 -49.9249 73.0109 11.8653 -53.5554 68.2729 -59.9457 61.7049 179.535 -178.5483 -56.8977 60.9325 58.4759 179.9002 -62.7926 177.6818 -60.8938 56.4133 174.714 -63.8622 53.8292 50.5883 172.012 -70.2965 -65.2314 56.1924 173.8838 65.1437 -173.5639 -56.4579 -55.5042 65.7882 -177.1058 -170.9007 -49.6084 67.4976 -82.9177 153.3305 35.6547 174.5235 53.4424 -65.3666 -168.4206 71.2632 -47.2575 107.8915 175.0381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00101 0.00119 0.00153 0.00165 0.00189 0.00221 0.00241 0.00282 0.00336 0.00348 0.00366 0.00415 0.00429 0.00459 0.00549 0.00591 0.00802 0.00937 0.01203 0.01287 0.01505 0.01736 0.01907 0.02001 0.02186 0.02654 0.02764 0.03025 0.03162 0.03501 0.03639 0.03706 0.04109 0.04254 0.04418 0.04447 0.04479 0.04563 0.04592 0.04639 0.04691 0.04725 0.04879 0.04896 0.04979 0.05050 0.05212 0.05278 0.05791 0.05807 0.06123 0.06325 0.06460 0.06926 0.07506 0.08026 0.08198 0.08716 0.09477 0.09911 0.09967 0.10293 0.10383 0.10473 0.10683 0.11362 0.11660 0.11786 0.12065 0.12560 0.12932 0.13128 0.13374 0.13833 0.14228 0.14716 0.14811 0.15204 0.15347 0.15991 0.16231 0.16930 0.17641 0.18293 0.18529 0.18662 0.18944 0.19378 0.20416 0.21303 0.21611 0.22915 0.23266 0.23756 0.24865 0.25641 0.26828 0.28616 0.30057 0.30248 0.30561 0.30632 0.30934 0.31235 0.31598 0.31997 0.32069 0.32323 0.32490 0.32741 0.32965 0.33289 0.33870 0.34282 0.34450 0.34675 0.34835 0.35267 0.35309 0.35324 0.35385 0.35429 0.35478 0.35520 0.35678 0.35937 0.36009 0.36113 0.36326 0.36526 0.37570 0.37862 0.38455 0.39332 0.40287 0.43534 0.44643 0.46082 0.52071 0.52195 0.53820 0.97064 1.16261 Angle between quadratic step and forces= 67.14 degrees. 1 2 0.00035498 0.00000009 0.00000005 0.00000001 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 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 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 2.54221 2.52648 2.04910 2.58358 3.18945 2.60193 2.04335 2.58574 2.04396 1.90624 4.50786 2.65265 2.84144 2.07506 2.07582 2.87494 2.05986 2.05801 2.82006 2.82490 2.81506 2.05351 2.05250 2.05261 2.05396 2.05496 2.04630 2.05094 2.05308 2.05259 6.69673 1.92355 2.73777 2.74771 2.84684 2.08647 2.06730 2.84278 2.06890 2.08449 2.68797 2.06997 2.07901 2.68974 2.07283 2.07286 6.41101 1.81995 1.81950 2.19005 2.18970 2.01625 2.12538 2.14156 1.80451 2.23665 2.21951 1.89529 2.12302 2.26487 1.91051 2.25027 2.12239 1.79823 1.32425 1.75975 1.87061 1.96464 1.94036 1.94954 1.83188 1.92611 1.84413 2.03540 1.94734 1.90237 1.83630 1.83767 1.89788 1.87373 1.94035 1.94273 1.89399 1.90356 1.90828 1.89605 1.89649 1.90028 1.92216 1.92379 1.92449 1.88887 1.89447 1.89768 1.92259 1.93352 1.92571 1.90919 1.90169 1.88945 1.92813 1.91306 1.92182 2.09685 2.51044 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2.58574 2.04396 1.90624 4.50845 2.65265 2.84145 2.07506 2.07582 2.87493 2.05985 2.05801 2.82006 2.82490 2.81507 2.05351 2.05250 2.05261 2.05396 2.05496 2.04630 2.05094 2.05308 2.05259 6.69716 1.92355 2.73777 2.74769 2.84684 2.08647 2.06730 2.84279 2.06890 2.08449 2.68796 2.06997 2.07901 2.68974 2.07283 2.07286 6.41120 1.81995 1.81950 2.19005 2.18970 2.01625 2.12538 2.14156 1.80451 2.23651 2.21960 1.89529 2.12302 2.26487 1.91051 2.25027 2.12239 1.79823 1.32430 1.75962 1.87059 1.96465 1.94036 1.94954 1.83187 1.92611 1.84414 2.03541 1.94734 1.90236 1.83630 1.83768 1.89788 1.87373 1.94036 1.94272 1.89398 1.90357 1.90828 1.89605 1.89648 1.90028 1.92216 1.92380 1.92449 1.88888 1.89447 1.89769 1.92260 1.93351 1.92571 1.90918 1.90169 1.88945 1.92813 1.91307 1.92182 2.09614 2.51023 1.89196 1.87395 1.96421 1.92669 1.96876 1.90123 1.89483 1.91475 1.85599 1.95491 1.89372 1.96076 1.91714 1.87827 1.85641 1.88572 1.92618 1.91298 1.93582 1.93461 1.86884 1.91637 1.90217 1.91527 1.93039 1.92802 1.87096 1.85329 1.88507 1.87752 1.36855 1.12718 1.03180 3.08392 3.15170 3.09686 3.14262 0.00011 2.92542 -3.14034 -0.21503 -0.00028 3.14016 0.00011 3.13812 -2.92804 0.20996 -0.77303 2.10347 -0.00029 -3.13653 -3.13791 0.00905 0.00034 3.13703 2.03158 -2.54949 0.63683 -2.66151 -0.61189 1.44336 -1.15158 0.95883 3.05497 3.01875 -1.15403 0.94212 1.03952 -3.13325 -1.03711 -2.96319 1.25093 -0.88112 1.15175 -0.91731 -3.04936 -0.85196 -2.92102 1.23011 -0.99401 -3.08525 1.10142 1.10476 -0.98647 -3.08300 -3.10101 1.09094 -1.00559 3.09926 1.01280 -1.08250 1.04242 -1.04404 -3.13934 -1.03202 -3.11848 1.06940 1.18870 -0.92074 -3.01073 -3.03029 1.14346 -0.94653 -0.96181 -3.07124 1.12195 -2.94905 1.26890 -0.87129 1.27429 0.20719 -0.93493 1.19136 -1.04611 1.07709 3.13361 -3.11611 -0.99290 1.06361 1.02055 3.13978 -1.09601 3.10108 -1.06288 0.98452 3.04933 -1.11460 0.93949 0.88295 3.00220 -1.22690 -1.13851 0.98075 3.03483 1.13709 -3.02915 -0.98526 -0.96861 1.14833 -3.09096 -2.98265 -0.86571 1.17819 -1.44719 2.67610 0.62230 3.04595 0.93268 -1.14092 -2.93968 1.24360 -0.82499 1.88288 3.05534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001753 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.477896e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 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 39 40 43 48 48 2 6 8 3 9 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 50 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 50 46 47 49 50 1.3453 1.337 1.0843 1.3672 1.6878 1.3769 1.0813 1.3683 1.0816 1.0087 2.3855 1.4037 1.5036 1.0981 1.0985 1.5214 1.09 1.0891 1.4923 1.4949 1.4897 1.0867 1.0861 1.0862 1.0869 1.0874 1.0829 1.0853 1.0864 1.0862 3.5438 1.0179 1.4488 1.454 1.5065 1.1041 1.094 1.5043 1.0948 1.1031 1.4224 1.0954 1.1002 1.4234 1.0969 1.0969 3.3926 0.9631 0.9628 1.1589 1.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 2 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 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 33 33 33 43 43 44 33 34 37 25 25 39 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 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 37 37 37 37 37 37 39 40 43 50 50 50 6 8 8 3 9 9 4 5 5 6 7 7 4 30 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 50 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 50 46 47 39 48 48 115.5224 121.775 122.7025 103.3905 128.1508 127.1686 108.592 121.6403 129.7674 109.464 128.9312 121.6041 103.0311 75.8739 100.8265 107.1778 112.5655 111.1746 111.7003 104.9592 110.3579 105.6609 116.6197 111.5742 108.9978 105.2123 105.2909 108.7408 107.3568 111.1741 111.31 108.5176 109.0661 109.3366 108.6355 108.6606 108.8779 110.1317 110.225 110.2649 108.2245 108.5454 108.729 110.1564 110.7828 110.335 109.3887 108.9587 108.2576 110.4734 109.6104 110.112 120.1407 143.8375 108.4018 107.3696 112.5412 110.3921 112.8025 108.9322 108.5645 109.7063 106.3403 112.0078 108.5017 112.3433 109.8453 107.6164 106.3647 108.0427 110.3625 109.6064 110.9146 110.8451 107.0766 109.8011 108.9864 109.7363 110.6033 110.4672 107.1979 106.1898 108.0068 107.5732 78.4094 64.5551 59.122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 2 49 2 9 48 9 10 50 10 30 2 30 -1 -1 -2 176.7004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5791 177.4432 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 30 2 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 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 15 24 26 19 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 31 31 38 38 38 39 39 39 31 37 38 32 41 42 33 44 45 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 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 19 19 19 25 25 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 37 37 37 39 2 2 2 2 6 6 3 3 3 3 9 9 4 4 4 4 6 6 10 30 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 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 25 25 25 50 50 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 40 40 40 43 43 43 50 3 9 3 9 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 31 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 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 50 50 50 39 48 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 50 50 50 46 46 46 47 47 47 25 0.0064 167.6272 -179.9269 -12.3062 -0.0163 179.9164 0.0065 179.8022 -167.7795 12.0162 -44.3022 120.5257 -0.0168 -179.711 -179.7906 0.5152 0.0194 179.7401 116.3928 -146.0869 36.4699 -152.4912 -35.0563 82.7007 -65.9834 54.9335 175.0346 172.9584 -66.1247 53.9764 59.557 -179.5261 -59.425 -169.7869 71.6642 -50.4935 65.9825 -52.5664 -174.7241 -48.8216 -167.3705 70.4718 -56.9554 -176.7746 63.1034 63.2952 -56.5239 -176.6459 -177.6776 62.5033 -57.6187 177.57 58.0248 -62.0266 59.722 -59.8232 -179.8746 -59.1349 -178.6801 61.2685 68.1043 -52.7574 -172.5049 -173.626 65.5123 -54.2353 -55.1102 -175.9719 64.2805 -168.9713 72.6998 -49.9249 73.0109 11.8653 -53.5554 68.2729 -59.9457 61.7049 179.535 -178.5483 -56.8977 60.9325 58.4759 179.9002 -62.7926 177.6818 -60.8938 56.4133 174.714 -63.8622 53.8292 50.5883 172.012 -70.2965 -65.2314 56.1924 173.8838 65.1437 -173.5639 -56.4579 -55.5042 65.7882 -177.1058 -170.9007 -49.6084 67.4976 -82.9177 153.3305 35.6547 174.5235 53.4424 -65.3666 -168.4206 71.2632 -47.2575 107.8915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2000.4546965134 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 1.345278 0.000000 2.128572 1.367173 0.000000 2.117713 2.228298 1.376882 0.000000 3.164484 2.142281 1.081295 2.229285 0.000000 1.336955 2.268723 2.241350 1.368316 3.297392 0.000000 3.153929 3.283285 2.222018 1.081617 2.748260 2.143211 0.000000 1.084338 2.126467 3.171204 3.165634 4.163733 2.128316 4.160987 0.000000 2.731954 1.687786 2.739706 3.863703 2.993502 3.889772 4.878719 2.995923 0.000000 3.660146 2.694880 3.705237 4.863944 3.817657 4.866155 5.867712 3.748522 1.008741 0.000000 4.158139 3.377239 4.489615 5.575804 4.665504 5.429972 6.604896 4.037181 1.955603 1.403721 0.000000 5.366643 4.730460 5.904151 6.955234 6.085859 6.687735 8.004992 5.036253 3.228424 2.418930 1.503627 0.000000 3.614956 3.142541 4.373646 5.258595 4.771104 4.898003 6.310013 3.320547 2.182758 2.071168 1.098074 2.078234 0.000000 4.659826 3.735654 4.631736 5.793816 4.629334 5.828757 6.754528 4.699240 2.482614 2.077826 1.098476 2.148660 1.750324 0.000000 6.540508 5.712751 6.730740 7.913875 6.701460 7.826763 8.919438 6.339031 4.059931 3.084631 2.573975 1.521351 3.454549 2.843019 0.000000 5.307322 4.857506 6.113998 7.054493 6.417857 6.639851 8.123901 4.831287 3.433015 2.677071 2.157405 1.090029 2.463591 3.066654 2.091158 0.000000 5.897902 5.368507 6.558313 7.550305 6.778932 7.208705 8.599523 5.481417 4.021100 3.338398 2.124397 1.089051 2.342495 2.461910 2.091512 1.771156 0.000000 7.729185 7.033597 8.128690 9.256702 8.160618 9.048336 10.287276 7.379003 5.416142 4.457684 3.817787 2.428186 4.489695 4.115194 1.492313 2.643787 2.498277 0.000000 6.541276 5.654669 6.565942 7.763160 6.469022 7.765947 8.727075 6.436336 3.981984 2.988206 3.170413 2.488387 4.129087 3.610405 1.494873 2.603255 3.379343 2.424592 0.000000 7.024908 6.028054 6.855908 8.129825 6.639896 8.237400 9.067635 6.992382 4.446720 3.571511 2.974478 2.486128 3.926800 2.658515 1.489667 3.384683 2.752643 2.428675 2.434842 0.000000 7.646007 7.096600 8.272087 9.310026 8.416733 8.973717 10.362441 7.182579 5.533317 4.609082 4.077539 2.607275 4.604475 4.618826 2.108135 2.357614 2.751289 1.086669 2.667163 3.369091 0.000000 8.578285 7.793362 8.806357 9.992648 8.735401 9.877626 10.995915 8.295998 6.129433 5.135070 4.652625 3.378195 5.435417 4.847630 2.108059 3.604601 3.526618 1.086136 2.610825 2.667536 1.781289 0.000000 8.010084 7.363306 8.479949 9.580822 8.540602 9.331156 10.616460 7.618045 5.824412 4.935316 4.016699 2.663375 4.538977 4.158389 2.110862 3.057530 2.266905 1.086196 3.368943 2.630457 1.782350 1.782346 0.000000 7.558573 6.609572 7.424776 8.664550 7.217176 8.753247 9.590329 7.499751 4.944026 3.965462 4.143605 3.419041 5.142825 4.417142 2.105301 3.590698 4.172128 2.631608 1.086909 2.640548 3.013568 2.347554 3.608168 0.000000 6.491517 5.779488 6.787140 7.873200 6.829819 7.727507 8.861376 6.259070 4.183897 3.250561 3.517647 2.690677 4.296469 4.209041 2.109791 2.340815 3.593149 2.637499 1.087439 3.373988 2.414752 2.932542 3.643796 1.782822 0.000000 5.856321 4.855813 5.644415 6.881380 5.471401 7.011868 7.804844 5.906699 3.217406 2.288186 2.848377 2.724239 3.861833 3.232831 2.108729 2.949196 3.728381 3.364911 1.082854 2.664147 3.647181 3.607260 4.190864 1.785827 1.781433 0.000000 6.452350 5.338511 6.021347 7.339816 5.702199 7.587957 8.227254 6.574553 3.823290 3.048298 2.707476 2.783587 3.733140 2.217119 2.114343 3.702035 3.250117 3.372113 2.623827 1.085311 4.195156 3.622616 3.652247 2.925196 3.630497 2.390765 0.000000 7.229023 6.313004 7.177150 8.398843 7.020126 8.442375 9.342694 7.138587 4.848737 4.075347 3.138016 2.653376 3.884270 2.640001 2.109760 3.657606 2.483580 2.696878 3.376595 1.086444 3.663426 3.090094 2.438950 3.649249 4.194875 3.633300 1.784129 0.000000 8.008009 6.968921 7.729985 9.037257 7.427916 9.205584 9.947650 7.998567 5.361830 4.455740 4.017387 3.413170 4.993961 3.715673 2.100653 4.177597 3.665542 2.592919 2.682562 1.086184 3.604706 2.366645 2.881628 2.425988 3.655208 3.059192 1.774539 1.780929 0.000000 2.591961 2.563945 3.581844 4.082871 4.222020 3.600937 5.056078 2.439294 2.385457 2.758976 3.685629 4.368976 3.570369 4.588773 5.281728 3.921711 5.200946 6.337926 4.859809 6.167493 6.038938 7.077402 6.901742 5.849909 4.505648 4.302757 5.769423 6.658771 6.992633 0.000000 3.493438 3.533458 4.426735 4.845638 5.010267 4.353755 5.740228 3.275667 3.263010 3.452981 4.422439 4.862243 4.393254 5.380860 5.630871 4.245672 5.738275 6.563437 5.013573 6.650537 6.139652 7.235061 7.227652 5.935652 4.481172 4.547155 6.324439 7.227334 7.384332 1.017897 0.000000 4.547388 4.428840 5.477038 6.084256 5.948996 5.591234 7.036900 4.157827 3.624891 3.404385 4.175687 4.158191 4.296943 5.217746 4.767727 3.349713 5.042086 5.479062 4.103825 5.986590 4.925961 6.112378 6.214109 4.991346 3.359099 3.917269 5.870844 6.599155 6.629078 2.016455 1.448764 0.000000 4.086614 3.890764 4.389269 4.832431 4.765582 4.682814 5.563369 4.215871 3.724360 3.951451 5.185980 5.735741 5.355389 6.008430 6.244272 5.246164 6.715055 7.286657 5.360600 7.117098 6.958446 7.806866 8.054300 6.132637 4.935769 4.721072 6.647493 7.829838 7.740275 2.008479 1.454024 2.414161 0.000000 4.642378 4.734680 5.980623 6.518528 6.578692 5.795523 7.538189 3.949904 3.939129 3.685961 3.953759 3.697283 3.805573 5.052199 4.610697 2.728515 4.331764 5.085644 4.389291 5.928111 4.410887 5.895090 5.629449 5.355558 3.617913 4.441044 5.998755 6.327931 6.664017 2.613009 2.426804 1.506481 3.741024 0.000000 4.853879 4.424464 5.430079 6.257665 5.718823 5.965536 7.218952 4.610923 3.276503 2.810455 3.659791 3.564778 4.053861 4.628638 3.907418 2.892947 4.558678 4.714736 3.071536 5.079511 4.289823 5.252462 5.536174 3.930192 2.394569 2.860210 4.952388 5.794144 5.648124 2.422406 2.134911 1.104112 2.696503 2.132524 0.000000 5.472517 5.413889 6.373430 6.908272 6.822187 6.410898 7.801205 5.079462 4.665772 4.416163 5.208527 5.043225 5.366805 6.242681 5.480742 4.162474 5.914959 6.028321 4.656772 6.759231 5.365779 6.553907 6.837867 5.402307 3.777965 4.571185 6.699706 7.431639 7.291309 2.918600 2.079453 1.093968 2.664349 2.139554 1.759396 0.000000 3.702636 3.669420 3.763769 3.880744 4.203198 3.870946 4.417302 4.100449 4.121650 4.653651 5.890104 6.717272 5.929512 6.585588 7.342327 6.351193 7.644545 8.500901 6.562548 8.050271 8.251621 9.061085 9.194440 7.349727 6.271282 5.790959 7.441094 8.699491 8.736256 2.619556 2.452866 3.753152 1.504337 4.877401 4.090777 4.066881 0.000000 5.090337 4.977886 5.456402 5.822734 5.808072 5.625751 6.487424 5.125432 4.744103 4.854910 6.056913 6.419169 6.254568 6.924337 6.817448 5.813165 7.406794 7.724329 5.806502 7.789342 7.293880 8.173166 8.561246 6.483107 5.243349 5.284285 7.397933 8.555056 8.325943 2.910549 2.079211 2.659225 1.094814 4.050443 3.033830 2.438707 2.140066 0.000000 4.409723 3.866080 4.288302 5.002929 4.426690 5.092870 5.737383 4.664886 3.389365 3.471894 4.814053 5.370671 5.196343 5.532626 5.663441 5.021620 6.412708 6.788290 4.660304 6.412507 6.585289 7.208725 7.602470 5.343824 4.385964 3.917485 5.880571 7.207040 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0.2859834 0.1682650 0.1369617 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= 941 941 941 941 941 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.64312479335 -1107.64312479 1 1.103140580185e+03 -6.590268450776e+03 2.379024607264e+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. 15202 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= 740000000 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= 1.93D+02 5.41D+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= 4.67D+01 2.70D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 1.68D+00 1.60D-01. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 2.73D-02 1.25D-02. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 1.25D-04 8.46D-04. 150 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 4.18D-07 3.69D-05. 64 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 8.89D-10 1.74D-06. 5 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 1.67D-12 8.25D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 4.46D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 972 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.183 7.548 256.270 4.232 11.433 286.456 334.527 9.611 291.835 -1.521 22.316 341.148 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT68289.700S 2025-06-18T23:12:47.000 -19.03545 -19.03545 -18.96731 -18.95677 -18.94299 -14.30343 -14.15157 -14.13223 -14.12429 -10.21641 -10.09624 -10.09549 -10.09204 -10.09161 -10.08691 -10.08657 -10.08025 -10.06022 -10.06011 -10.04893 -10.02755 -10.02560 -1.12042 -1.08184 -0.99537 -0.98629 -0.98597 -0.97203 -0.91800 -0.86704 -0.77374 -0.73524 -0.71628 -0.70733 -0.70366 -0.66069 -0.65558 -0.62654 -0.56550 -0.56214 -0.55675 -0.52491 -0.50735 -0.50091 -0.49489 -0.48708 -0.48070 -0.47663 -0.47543 -0.47266 -0.47080 -0.47046 -0.46582 -0.44170 -0.43090 -0.42028 -0.41568 -0.40915 -0.40222 -0.38821 -0.38229 -0.37192 -0.36678 -0.36340 -0.36262 -0.36124 -0.35866 -0.35583 -0.35084 -0.34799 -0.34592 -0.33507 -0.33403 -0.33184 -0.32767 -0.32021 -0.30176 -0.30008 -0.28910 -0.24501 -0.24106 -0.23472 -0.23123 -0.21631 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1.45227 1.46479 1.46879 1.47978 1.48839 1.49319 1.49850 1.50276 1.51351 1.51671 1.52411 1.52754 1.53064 1.53281 1.53707 1.53930 1.55117 1.55643 1.56138 1.56397 1.57391 1.57566 1.57954 1.58156 1.58668 1.58980 1.59262 1.59991 1.60586 1.61293 1.62120 1.62424 1.63411 1.63623 1.64741 1.65304 1.65461 1.66261 1.66729 1.67171 1.68270 1.68915 1.69265 1.70664 1.71568 1.72086 1.73029 1.74519 1.74851 1.75762 1.76559 1.76767 1.77697 1.78338 1.79654 1.80277 1.80615 1.81148 1.82746 1.83482 1.84071 1.84714 1.85747 1.86725 1.87649 1.89233 1.90226 1.91228 1.91386 1.91587 1.92457 1.93040 1.93582 1.94259 1.95989 1.96925 1.97403 1.97948 1.98239 1.99756 2.00737 2.01513 2.02790 2.04146 2.04301 2.05457 2.06714 2.07267 2.08800 2.09058 2.09389 2.10868 2.11153 2.11683 2.12695 2.13250 2.14219 2.14443 2.15838 2.16860 2.17087 2.17779 2.19212 2.20195 2.21159 2.21856 2.23013 2.24139 2.24388 2.25099 2.25937 2.26848 2.27413 2.27989 2.28191 2.29017 2.29712 2.30780 2.31741 2.32884 2.33838 2.34221 2.35814 2.36439 2.37862 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3.25751 3.27143 3.28509 3.29497 3.30567 3.30846 3.31635 3.32573 3.32656 3.33836 3.34719 3.34796 3.35919 3.36961 3.37712 3.38332 3.39028 3.39280 3.40041 3.41670 3.41891 3.42308 3.42528 3.43117 3.43490 3.43740 3.44260 3.45328 3.45838 3.47434 3.47928 3.48165 3.49247 3.49728 3.50296 3.51065 3.51169 3.52620 3.52804 3.54717 3.55104 3.55395 3.55824 3.57318 3.58609 3.59252 3.59799 3.60350 3.61477 3.61942 3.62231 3.62836 3.64261 3.65862 3.66881 3.67702 3.67856 3.68889 3.69926 3.70665 3.72499 3.72566 3.74436 3.74795 3.76480 3.77881 3.78475 3.81783 3.83581 3.84318 3.85662 3.86346 3.86962 3.88246 3.90503 3.90670 3.90847 3.91914 3.92886 3.93559 3.94779 3.95243 3.96708 3.98497 3.98763 3.99785 4.01303 4.04872 4.05569 4.06864 4.07984 4.08274 4.13119 4.13858 4.14962 4.17866 4.18746 4.19007 4.20171 4.21193 4.21698 4.23798 4.24092 4.25364 4.26751 4.27975 4.29760 4.30752 4.32502 4.33292 4.34519 4.36649 4.36887 4.39022 4.40626 4.41815 4.42924 4.43650 4.46389 4.46699 4.48079 4.50263 4.50994 4.54073 4.54314 4.59181 4.63578 4.64124 4.66985 4.69390 4.72598 4.77825 4.78395 4.79549 4.84938 4.86403 4.87981 4.90012 4.91422 4.93262 4.94339 4.95877 4.97155 4.98178 4.98947 5.01066 5.09630 5.17846 5.20963 5.21289 5.22340 5.23772 5.25078 5.27831 5.28046 5.28189 5.28309 5.30869 5.31932 5.32399 5.32584 5.33247 5.33453 5.34284 5.35745 5.37169 5.37972 5.38422 5.38795 5.39747 5.40639 5.40671 5.41223 5.42460 5.44810 5.45796 5.47274 5.50079 5.51014 5.52275 5.54285 5.54681 5.55573 5.58081 5.59953 5.61127 5.61380 5.64914 5.70269 5.72324 5.74612 5.78298 5.79729 5.80022 5.84999 5.86271 5.87391 5.88728 5.90042 5.92166 5.94790 5.95274 5.95694 5.97506 6.01935 6.03620 6.05943 6.06409 6.07628 6.13316 6.14334 6.21761 6.26585 6.27173 6.40202 6.40762 6.40909 6.41505 6.45204 6.46740 6.58802 6.60771 6.61363 6.62031 6.63192 6.65393 6.84802 6.86215 6.88135 6.89009 6.93300 6.94667 6.95033 6.99130 7.01801 7.12708 7.14493 7.20651 7.22961 7.24889 7.31137 7.32347 7.46656 7.53422 7.70016 22.52046 22.52440 22.52999 22.55670 22.58007 22.59883 22.61979 22.63829 22.65636 22.75079 22.93717 22.99122 24.14899 32.39248 32.58015 32.61706 32.72559 44.04737 44.07259 44.14441 44.21026 44.30222 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 0.295296 -0.688238 -0.032887 -0.002763 0.079497 -0.713619 0.081932 0.103965 0.384902 -0.656223 0.103525 -0.054922 0.068378 0.068570 0.173787 0.100308 0.115828 -0.131136 -0.254424 -0.178261 0.122634 0.121406 0.124153 0.134963 0.127094 0.141880 0.134769 0.132866 0.125566 0.103441 -0.426182 0.098491 0.085660 0.140261 -0.014038 0.060192 0.177090 0.050585 0.038531 -0.618547 0.053712 0.041665 -0.637343 0.038398 0.030011 0.372815 0.367594 0.851286 -0.424073 -0.418396 -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 0.399262 -0.688238 0.046610 0.079169 -0.713619 -0.271321 0.240474 0.161213 0.173787 0.237057 0.149513 0.214940 -0.322741 0.144645 0.174777 0.235638 0.245498 -0.245732 -0.269749 0.851286 -0.424073 -0.418396 0.00000 1.08545262e+01 -4.62339067e-01 -5.96519463e-01 3.02182675e+02 7.54799929e+00 2.56269830e+02 4.23249163e+00 1.14331193e+01 2.86455712e+02 -17.1063 0.0002 0.0007 0.0013 1.4977 13.8029 19.0560 23.7614 28.0402 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 17.8102 22.2234 27.1429 36.6195 39.2703 43.1279 49.4876 55.0901 59.8988 61.6316 65.2214 72.1330 78.4707 88.5802 97.5860 99.5997 105.0587 116.5677 119.3479 138.7385 167.7722 180.1730 198.4713 214.8628 220.6324 250.9731 276.4425 284.7572 291.3158 306.0874 318.5203 332.0906 374.9434 379.5349 423.2905 443.1965 447.2446 458.6096 559.4975 561.3317 669.4206 674.7054 679.3837 701.6706 717.6416 767.8261 805.9828 827.0264 830.3314 840.0348 868.9088 892.3217 913.0641 920.5280 926.0346 937.8989 952.3996 962.7937 969.5109 1008.3354 1036.3816 1045.8723 1063.8463 1079.4555 1084.7933 1087.8463 1098.3325 1108.6415 1111.8692 1125.0412 1154.8136 1155.5235 1159.7139 1174.4015 1191.8400 1216.1584 1235.9174 1239.3709 1251.3175 1255.7652 1262.1454 1276.8383 1283.7065 1295.5593 1299.7240 1315.1181 1323.7591 1329.5836 1356.0694 1357.9326 1385.3935 1393.6028 1404.8514 1417.3916 1431.2891 1438.2244 1456.1373 1457.1400 1458.5274 1467.2619 1468.1529 1471.4175 1476.5518 1484.6483 1485.2198 1489.1659 1489.3083 1496.0675 1499.0238 1501.8992 1507.8183 1508.2505 1510.7115 1523.2623 1540.5362 2424.0565 2875.4801 2940.3684 2955.0608 2981.0571 2999.0226 3005.0756 3033.2575 3045.9811 3049.2236 3064.9512 3069.0734 3080.5206 3081.2940 3083.8669 3087.6796 3156.4674 3175.8704 3189.1001 3197.5439 3197.8961 3200.0768 3202.5568 3206.9654 3222.1731 3222.6505 3452.9066 3803.8573 3808.4958 5.8176 6.2538 5.1577 4.7438 4.5246 6.1149 5.1327 5.2644 6.8084 6.8095 4.6938 4.4953 4.4175 5.5113 5.2673 4.9835 4.8057 5.1854 4.4517 2.8908 1.9689 1.8537 2.4229 1.7992 1.3261 2.0586 1.0804 1.4011 1.3133 2.4476 1.3339 2.2516 2.2599 3.2727 2.5252 4.0153 2.4458 2.0797 2.2547 2.5272 3.7939 12.7925 12.7863 3.7358 3.1432 1.2294 1.3115 1.3454 1.3540 1.1646 2.6964 1.9713 2.4932 3.4114 1.7638 1.4108 3.5857 2.3243 2.3652 2.1383 2.6655 2.7317 2.5070 1.2187 1.5217 2.7418 1.4915 2.0717 1.5562 1.9870 1.8026 3.2052 1.6846 1.4983 7.3929 1.1902 1.4485 1.2177 1.5542 1.6321 1.1941 6.6515 1.8827 1.2888 1.3016 1.1014 1.1271 2.9357 1.3191 1.3069 15.8250 1.1813 1.3556 1.2689 1.1371 1.1492 1.4663 1.0473 1.0931 1.0376 1.0378 1.6155 1.1372 1.3979 2.0675 2.2644 1.1168 1.1710 1.0771 1.1067 1.1023 1.1095 1.1108 1.0862 1.2567 12.8741 1.0762 1.0690 1.0682 1.0637 1.0613 1.0593 1.1015 1.0944 1.0976 1.0967 1.0939 1.0325 1.0360 1.0565 1.0345 1.1075 1.0919 1.1077 1.0867 1.1083 1.1084 1.1078 1.1085 1.1044 1.1073 1.0724 1.0667 1.0666 0.0011 0.0018 0.0022 0.0037 0.0041 0.0067 0.0074 0.0094 0.0144 0.0152 0.0118 0.0138 0.0160 0.0255 0.0296 0.0291 0.0313 0.0415 0.0374 0.0328 0.0327 0.0355 0.0562 0.0489 0.0380 0.0764 0.0486 0.0669 0.0657 0.1351 0.0797 0.1463 0.1872 0.2778 0.2666 0.4647 0.2882 0.2577 0.4158 0.4692 1.0017 3.4311 3.4772 1.0837 0.9537 0.4271 0.5020 0.5422 0.5500 0.4842 1.1995 0.9248 1.2246 1.7031 0.8911 0.7312 1.9163 1.2694 1.3099 1.2810 1.6868 1.7605 1.6717 0.8367 1.0551 1.9117 1.0601 1.5002 1.1335 1.4818 1.4163 2.5215 1.3349 1.2176 6.1873 1.0371 1.3036 1.1020 1.4338 1.5164 1.1208 6.3891 1.8279 1.2745 1.2955 1.1224 1.1637 3.0577 1.4292 1.4199 17.8954 1.3517 1.5764 1.5019 1.3725 1.4005 1.8318 1.3102 1.3700 1.3161 1.3179 2.0608 1.4608 1.8154 2.6871 2.9587 1.4595 1.5442 1.4260 1.4708 1.4766 1.4871 1.4936 1.4849 1.7572 44.5710 5.2430 5.4454 5.4957 5.5694 5.6240 5.6360 5.9709 5.9827 6.0126 6.0698 6.0708 5.7726 5.7951 5.9200 5.8110 6.5011 6.4886 6.6373 6.5463 6.6778 6.6873 6.6942 6.7168 6.7557 6.7757 7.5335 9.0934 9.1155 2.3150 2.5929 0.2367 3.5631 2.7547 0.0918 6.1132 1.7658 0.5878 1.3178 11.4682 8.8051 1.5113 6.9759 7.5045 9.0273 4.4597 28.6842 21.9871 6.7572 85.7873 64.3111 11.1327 67.2066 6.6210 4.4149 192.3810 4.6681 2.4896 0.6294 0.2296 3.8649 0.2756 1.5000 1.8665 16.6009 1.1653 0.6279 2.5023 9.0066 0.0682 59.2219 41.6543 33.9068 4.2038 87.3160 166.3057 45.9987 1.8330 6.4585 39.3892 19.6047 26.1742 8.8837 112.5643 59.4206 40.8248 40.1002 73.3221 24.8161 2.1507 177.9717 88.8861 1.0280 8.2121 94.4771 55.3015 12.9319 66.8854 75.2008 53.3735 70.7360 16.2991 0.9047 20.3564 18.6178 2.5933 39.2062 17.3332 2.7024 16.4854 13.9007 0.5830 21.6547 2.9527 1.1432 51.0317 3.6691 15.0085 18.2431 0.1273 73.7774 9.5142 24.4335 1.9069 2.1353 12.7796 2.2671 1.9711 0.3408 2.6504 5.4745 10.1480 29.7386 40.1831 113.6125 73.3392 27.8709 57.9328 0.7461 5.4190 7.5275 10.9531 6.4596 20.8544 1040.4729 3447.8166 222.2909 93.2499 98.9352 202.8879 100.6578 63.8209 44.2847 35.8615 119.3671 52.7170 13.2089 12.9768 7.0616 7.8316 4.0605 56.7022 3.2783 18.5484 2.7792 1.0590 6.0967 2.7951 35.8266 1.9567 61.2020 78.0004 67.5387 -0.04 -0.00 0.04 -0.03 -0.08 0.05 -0.02 -0.10 0.04 -0.03 -0.03 0.03 -0.00 -0.16 0.05 -0.05 0.03 0.02 -0.02 -0.02 0.02 -0.06 0.03 0.04 -0.03 -0.07 0.07 -0.04 -0.04 0.07 -0.01 0.01 0.12 0.02 0.07 0.01 0.03 0.07 0.18 -0.04 -0.04 0.17 -0.04 0.01 -0.09 0.05 0.12 -0.04 0.06 0.11 0.04 0.01 0.05 -0.19 -0.08 -0.02 -0.14 -0.12 -0.05 -0.06 0.07 0.09 -0.21 -0.03 0.02 -0.26 0.04 0.07 -0.17 -0.12 -0.07 -0.22 -0.01 0.03 -0.16 -0.12 -0.05 -0.06 -0.17 -0.08 0.01 -0.10 -0.03 -0.02 -0.16 -0.09 -0.14 0.04 -0.01 -0.03 0.02 -0.01 -0.03 0.00 0.01 0.01 0.04 -0.01 -0.04 -0.01 0.01 0.02 0.02 0.02 0.03 -0.02 0.01 0.01 0.07 -0.05 -0.10 0.00 -0.01 -0.03 0.08 0.02 -0.02 -0.02 0.02 0.04 -0.03 0.00 0.01 -0.00 0.01 0.01 0.01 -0.07 -0.14 0.09 -0.05 -0.11 0.10 -0.05 -0.10 -0.03 0.01 0.04 0.04 -0.11 -0.15 0.10 0.09 0.12 0.28 0.03 0.16 -0.07 0.15 0.07 0.01 -0.01 0.11 -0.01 -0.03 0.09 -0.03 -0.07 0.12 -0.01 -0.08 0.14 -0.04 -0.10 0.11 0.01 -0.04 0.14 -0.02 -0.11 0.16 0.02 0.02 0.10 -0.02 -0.02 0.03 -0.02 -0.02 -0.01 0.01 -0.04 -0.06 0.00 -0.05 -0.03 0.02 -0.09 -0.08 0.02 0.00 -0.10 -0.02 0.04 -0.01 -0.01 -0.10 0.02 0.02 -0.07 -0.09 -0.01 -0.02 -0.01 -0.03 0.09 0.11 -0.03 0.13 -0.10 0.00 -0.10 0.06 -0.02 0.04 0.02 0.01 -0.06 -0.10 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