Gaussian 16 GINC-C0080 OSASU81 Checkingoptimization ES64L-G16RevC.02 15-Jun-2026 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 C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] 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;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9506,-1.6935,-1.0188;2.8899,-1.9339,-.0861;2.5994,-3.1412,.4847;1.4825,-3.5935,-.1562;3.2005,-3.5581,1.2742;1.0777,-2.6816,-1.1018;.9489,-4.5171,.0024;1.9393,-.7863,-1.6027;-.6197,-1.9579,-.8274;-1.3294,-1.4454,-.3783;-2.1136,-.7834,-1.3474;-2.8819,.3538,-.739;-1.4865,-.3358,-2.1269;-2.7847,-1.4837,-1.856;-3.9399,-.0132,.2882;-2.2201,1.0581,-.2339;-3.4091,.8839,-1.5306;-4.7671,1.207,.5267;-3.3213,-.4215,1.5878;-4.8217,-1.1084,-.2067;-4.1111,2.0148,.8387;-5.4892,.9886,1.3075;-5.2777,1.4717,-.3944;-4.1231,-.6073,2.2971;-2.6923,.3903,1.9419;-2.7326,-1.3187,1.438;-4.2492,-2.028,-.2738;-5.2147,-.832,-1.1811;-5.6345,-1.2351,.5021;2.1072,1.8269,.5078;1.349,2.6125,-.4412;1.5782,1.7261,1.8508;.5284,1.775,-1.402;.6659,3.2545,.122;2.0116,3.2723,-1.0057;.2411,1.0214,1.9413;2.3089,1.1935,2.456;1.4622,2.7284,2.2816;-.4251,2.6272,-2.0245;1.176,1.3084,-2.1501;.034,.9636,-.849;.3642,-.3546,1.6183;-.1368,1.1248,2.9661;-.4913,1.5093,1.2875;-.7774,2.1696,-2.795;-.2639,-.583,.9109;3.2686,1.1737,.1013;4.3601,1.7673,.3075;3.1491,.0376,-.451;3.5517,-1.2293,.2563; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/Gau-661918.inp" -scrdir="/tmp/" 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 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 12 16 16 1 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 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 1.0078250 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 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 0 0 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 6 9 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 31 31 31 32 32 32 33 33 33 36 36 36 39 42 47 47 49 2 6 8 3 50 4 5 6 7 9 10 11 46 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 47 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 1.3453 1.3212 1.0789 1.3667 1.0255 1.3649 1.0763 1.3746 1.0784 1.8655 0.9839 1.4115 1.8818 1.5012 1.0961 1.0953 1.5196 1.0905 1.0888 1.4933 1.4962 1.4906 1.0863 1.0858 1.0859 1.0865 1.0863 1.0835 1.0854 1.0864 1.086 1.4466 1.447 1.3931 1.5159 1.0936 1.0922 1.5141 1.088 1.0971 1.4223 1.094 1.0993 1.4187 1.0972 1.0963 0.963 0.9732 1.2595 1.2689 1.5058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 6 9 9 11 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 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 31 31 31 39 39 40 32 32 32 42 42 43 33 36 30 30 48 47 2 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 10 10 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 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 42 47 47 47 49 50 6 8 8 3 50 50 4 5 5 6 7 7 4 9 9 10 11 46 46 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 32 47 47 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 48 49 49 50 49 111.7906 122.1936 126.0134 107.4007 124.0064 127.2024 105.697 121.9961 132.3069 110.1335 128.2927 121.5735 104.9707 107.5621 115.0971 157.7518 109.3661 98.2202 124.7512 111.1859 111.2235 111.0651 105.7627 111.0341 106.3448 116.5743 111.4895 108.7888 105.3873 105.7768 108.4284 107.2337 111.422 111.3942 108.2623 109.0089 109.4199 108.6031 108.5932 108.9162 110.158 110.2655 110.2579 107.9717 108.575 109.301 110.0198 110.4689 110.4437 109.3316 108.9636 108.166 110.545 109.6475 110.1426 117.0704 120.0106 122.8868 113.5414 107.9543 110.433 108.2214 109.5492 106.8897 114.2478 107.7427 109.8433 109.3895 107.964 107.4529 108.0111 110.4031 109.4217 110.6754 111.1561 107.1809 111.1752 108.4225 110.3131 109.5092 110.7241 106.5584 108.1016 109.7005 116.983 117.9209 125.095 121.5836 104.3974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A90 A91 10 10 46 46 42 42 1 1 -1 -2 173.6887 estimate D2E/DX2|estimate D2E/DX2 192.4202 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 6 8 8 2 2 8 8 1 1 50 50 1 3 2 2 5 5 3 3 7 7 1 4 6 6 9 9 9 46 46 46 9 11 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 32 32 32 47 47 47 31 31 31 47 47 47 31 31 32 32 30 30 30 34 34 34 35 35 35 30 30 30 37 37 37 38 38 38 31 40 41 32 43 44 30 48 47 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 9 9 10 10 10 10 10 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 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 36 36 36 47 47 49 2 2 2 2 6 6 6 6 3 3 3 3 50 50 4 4 4 4 6 6 6 6 9 9 10 10 11 11 11 11 11 11 42 42 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 31 31 31 31 31 31 32 32 32 32 32 32 47 47 47 47 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 42 42 42 49 49 50 3 50 3 50 4 9 4 9 4 5 4 5 49 49 6 7 6 7 1 9 1 9 10 10 11 46 12 13 14 12 13 14 36 36 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 33 34 35 33 34 35 36 37 38 36 37 38 48 49 48 49 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 45 45 46 46 46 50 50 2 -0.9093 -168.2758 178.5528 11.1862 0.6148 123.6498 -178.8225 -55.7875 0.7969 -179.2982 167.6394 -12.4557 3.1576 -161.6522 -0.444 179.3611 179.6652 -0.5297 -0.0883 -118.1321 -179.9088 62.0474 -52.2694 64.31 141.4931 10.098 -160.4389 -42.8541 75.381 -45.0791 72.5057 -169.2592 135.9997 15.6098 -65.0131 56.0365 175.5613 174.1349 -64.8155 54.7093 59.1846 -179.7658 -60.241 -167.7176 73.9785 -48.522 68.0541 -50.2498 -172.7503 -46.6835 -164.9874 72.5121 -56.4495 -176.2422 63.6616 63.8849 -55.9078 -176.004 -177.1681 63.0392 -57.057 176.3319 57.0775 -63.4608 58.6473 -60.6071 178.8546 -60.0392 -179.2937 60.168 68.2811 -52.6363 -172.3701 -173.586 65.4966 -54.2372 -55.364 -176.2814 63.9848 -102.0267 17.9542 134.4819 75.9697 -164.0494 -47.5217 63.8547 -174.3819 -57.6225 -114.0791 7.6842 124.4436 95.8554 -83.786 -86.2693 94.0893 164.5633 -74.3018 43.4293 44.7341 165.8689 -76.3999 -71.4638 49.6711 167.4023 67.6127 -171.9552 -55.6209 -53.2413 67.1909 -176.4748 -169.8798 -49.4477 66.8866 164.6518 43.6864 -75.2988 -125.8343 114.3776 -2.8366 -108.2005 72.19 146.8751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2110.3959667442 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 33 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00251 0.00285 0.00429 0.00444 0.00458 0.00500 0.00595 0.00684 0.00773 0.00842 0.01226 0.01363 0.01529 0.01753 0.01807 0.02103 0.02235 0.02335 0.02417 0.02609 0.02806 0.03455 0.03702 0.03796 0.03930 0.03962 0.04289 0.04502 0.04664 0.04783 0.04914 0.05098 0.05136 0.05309 0.05410 0.05514 0.05610 0.05654 0.05858 0.05901 0.05957 0.05983 0.06009 0.06034 0.06050 0.06085 0.06245 0.06377 0.06698 0.07942 0.08449 0.09017 0.09431 0.09624 0.09805 0.10210 0.11128 0.11199 0.11421 0.11636 0.12241 0.12688 0.12894 0.13082 0.13378 0.13617 0.13861 0.14747 0.15553 0.15890 0.15961 0.15991 0.15999 0.16002 0.16004 0.16009 0.16014 0.16033 0.16050 0.16071 0.16106 0.16258 0.17167 0.19405 0.20350 0.21448 0.22014 0.22927 0.23064 0.24852 0.25838 0.27633 0.29432 0.30640 0.31062 0.31435 0.32552 0.32791 0.33083 0.33500 0.33802 0.33919 0.34019 0.34152 0.34221 0.34281 0.34385 0.34437 0.34771 0.34949 0.34954 0.35163 0.35209 0.35241 0.35250 0.35274 0.35286 0.35289 0.35302 0.35327 0.35419 0.35853 0.36196 0.36448 0.37398 0.38778 0.40214 0.40482 0.41646 0.42162 0.43396 0.44102 0.45444 0.46754 0.47797 0.50332 0.51811 0.53297 0.54722 0.54941 0.59188 0.75814 0.80514 -7.49106161e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D118 D119 D120 D121 D122 2.54105 2.49651 2.03718 2.58362 1.93782 2.57862 2.03357 2.59778 2.03756 3.54346 1.85949 2.66862 3.57097 2.83621 2.07230 2.06972 2.87333 2.06098 2.05739 2.82243 2.82724 2.81723 2.05281 2.05255 2.05213 2.05292 2.05251 2.04729 2.05137 2.05280 2.05247 2.73410 2.73480 2.63451 2.86817 2.06648 2.06458 2.86104 2.05595 2.07039 2.69036 2.06562 2.07715 2.67843 2.07521 2.07238 1.81982 1.83952 2.37456 2.40317 3.58035 1.95202 2.13874 2.19241 1.87392 2.18250 2.20843 1.84490 2.12667 2.31160 1.92223 2.23895 2.12201 1.83166 1.80957 2.06713 2.80310 1.88798 1.70527 2.12963 1.94420 1.94290 1.93612 1.84437 1.93548 1.85697 2.03090 1.94784 1.89540 1.84249 1.84887 1.89192 1.87434 1.94144 1.94591 1.88761 1.90343 1.90958 1.89589 1.89493 1.90019 1.92268 1.92407 1.92543 1.88393 1.89265 1.90816 1.91986 1.92848 1.92979 1.90813 1.90266 1.88685 1.93000 1.91387 1.92172 2.04371 2.10516 2.11899 2.00038 1.87785 1.92532 1.88498 1.90766 1.86200 1.99020 1.87804 1.91643 1.91265 1.88737 1.87608 1.87967 1.92543 1.91834 1.93056 1.93787 1.87246 1.92277 1.89705 1.92185 1.92775 1.93355 1.85963 1.88542 1.91144 2.06891 2.03276 2.18151 1.65283 2.65738 3.01051 3.29193 -0.01012 -2.95790 3.12650 0.17872 0.00582 2.18586 -3.13062 -0.95058 0.00991 -3.12639 2.95398 -0.18231 1.18586 -1.72492 -0.00665 3.13883 3.12885 -0.00886 0.00072 -2.00677 3.13873 1.13124 -0.66123 1.35815 1.76583 -0.45792 -2.84544 -0.79169 1.27260 -0.89381 1.15995 -3.05895 2.60240 0.58487 -1.09175 1.02401 3.10854 3.07904 -1.08839 0.99614 1.07376 -3.09367 -1.00914 -2.88251 1.33837 -0.79838 1.22992 -0.83239 -2.96913 -0.77461 -2.83693 1.30952 -0.98470 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-0.00003 -0.00004 -0.00003 0.00006 0.00005 0.00006 0.00004 0.00003 0.00004 0.00008 0.00007 0.00008 0.00023 0.00024 0.00025 0.00023 0.00023 0.00024 0.00020 0.00020 0.00021 0.00009 0.00009 0.00010 0.00009 0.00010 0.00010 0.00013 0.00014 0.00014 0.00027 0.00041 0.00036 -0.00017 -0.00003 -0.00008 -0.00014 -0.00024 -0.00024 0.00030 0.00020 0.00019 0.00007 0.00002 -0.00039 -0.00044 0.00009 0.00005 0.00007 -0.00003 -0.00006 -0.00005 0.00009 0.00006 0.00007 -0.00013 -0.00016 -0.00019 -0.00004 -0.00007 -0.00010 -0.00010 -0.00013 -0.00016 -0.00041 -0.00030 -0.00028 -0.00009 -0.00003 -0.00003 -0.00023 -0.00029 0.00099 2.54105 2.49651 2.03719 2.58361 1.93781 2.57863 2.03357 2.59779 2.03756 3.54349 1.85947 2.66866 3.57084 2.83619 2.07229 2.06971 2.87334 2.06098 2.05739 2.82244 2.82724 2.81723 2.05281 2.05255 2.05213 2.05291 2.05251 2.04729 2.05138 2.05281 2.05247 2.73404 2.73485 2.63446 2.86818 2.06648 2.06459 2.86104 2.05597 2.07037 2.69040 2.06562 2.07712 2.67839 2.07522 2.07237 1.81982 1.83952 2.37457 2.40320 3.57965 1.95205 2.13874 2.19238 1.87390 2.18252 2.20841 1.84491 2.12668 2.31158 1.92222 2.23893 2.12203 1.83164 1.80926 2.06688 2.80334 1.88795 1.70549 2.12945 1.94419 1.94286 1.93610 1.84439 1.93553 1.85698 2.03088 1.94785 1.89541 1.84248 1.84885 1.89195 1.87435 1.94140 1.94589 1.88762 1.90344 1.90961 1.89589 1.89491 1.90019 1.92270 1.92408 1.92543 1.88394 1.89266 1.90816 1.91984 1.92848 1.92978 1.90813 1.90265 1.88685 1.93000 1.91388 1.92172 2.04368 2.10516 2.11894 2.00047 1.87786 1.92537 1.88504 1.90751 1.86194 1.99018 1.87800 1.91640 1.91261 1.88747 1.87610 1.87964 1.92535 1.91847 1.93059 1.93784 1.87245 1.92275 1.89701 1.92189 1.92776 1.93358 1.85960 1.88543 1.91145 2.06893 2.03279 2.18147 1.65290 2.65770 3.01037 3.29212 -0.01024 -2.95790 3.12642 0.17876 0.00592 2.18551 -3.13056 -0.95096 0.00999 -3.12630 2.95395 -0.18234 1.18503 -1.72560 -0.00668 3.13880 3.12882 -0.00889 0.00067 -2.00628 3.13869 1.13174 -0.66134 1.35766 1.76626 -0.45738 -2.84544 -0.79171 1.27256 -0.89365 1.16008 -3.05883 2.60246 0.58489 -1.09182 1.02392 3.10851 3.07902 -1.08842 0.99616 1.07369 -3.09376 -1.00918 -2.88252 1.33835 -0.79839 1.22991 -0.83240 -2.96914 -0.77464 -2.83696 1.30949 -0.98464 -3.07552 1.11099 1.11220 -0.97868 -3.07537 -3.09573 1.09657 -1.00011 3.09280 1.01345 -1.09187 1.03851 -1.04084 3.13702 -1.03283 -3.11218 1.06568 1.18649 -0.92518 -3.01409 -3.02990 1.14161 -0.94730 -0.96841 -3.08009 1.11419 -1.71622 0.38048 2.40520 1.24036 -2.94613 -0.92141 1.14596 -3.01199 -0.97510 -1.80905 0.31618 2.35307 -3.07900 0.06481 -0.13050 3.01331 2.83081 -1.34385 0.71751 0.73811 2.84664 -1.37519 -1.28112 0.82741 2.88877 1.09203 -3.07677 -1.04579 -1.01400 1.10039 3.13136 -3.05416 -0.93978 1.09120 2.89124 0.78600 -1.29081 -2.43236 1.75491 -0.30143 -2.02268 1.12128 0.71050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001042 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.745410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 6 9 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 31 31 31 32 32 32 33 33 33 36 36 36 39 42 47 47 49 2 6 8 3 50 4 5 6 7 9 10 11 46 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 47 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 1.3447 1.3211 1.078 1.3672 1.0254 1.3645 1.0761 1.3747 1.0782 1.8751 0.984 1.4122 1.8897 1.5009 1.0966 1.0953 1.5205 1.0906 1.0887 1.4936 1.4961 1.4908 1.0863 1.0862 1.0859 1.0864 1.0861 1.0834 1.0855 1.0863 1.0861 1.4468 1.4472 1.3941 1.5178 1.0935 1.0925 1.514 1.088 1.0956 1.4237 1.0931 1.0992 1.4174 1.0982 1.0967 0.963 0.9734 1.2566 1.2717 1.8946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 6 9 9 11 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 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 31 31 31 39 39 40 32 32 32 42 42 43 33 36 30 30 48 47 2 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 10 10 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 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 42 47 47 47 49 50 6 8 8 3 50 50 4 5 5 6 7 7 4 9 9 10 11 46 46 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 32 47 47 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 48 49 49 50 49 111.8425 122.541 125.6159 107.3678 125.0482 126.5337 105.7048 121.8495 132.4449 110.1354 128.2822 121.582 104.9462 103.6806 118.4378 160.6059 108.1731 97.7049 122.019 111.3945 111.3201 110.9313 105.6749 110.8949 106.3963 116.362 111.6029 108.5984 105.5671 105.9324 108.3989 107.3915 111.2362 111.4925 108.1519 109.0587 109.4111 108.6264 108.5713 108.873 110.1617 110.2413 110.3189 107.941 108.4409 109.3296 109.9996 110.4935 110.5689 109.328 109.0142 108.1084 110.5811 109.6564 110.1065 117.0959 120.617 121.4093 114.6133 107.5929 110.3129 108.0012 109.3007 106.6849 114.0301 107.6039 109.8033 109.5869 108.1385 107.4913 107.6971 110.3191 109.9129 110.6131 111.032 107.2842 110.1664 108.6931 110.1141 110.452 110.7841 106.5489 108.0264 109.5176 118.54 116.4685 124.9914 94.7003 152.2569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 10 46 42 1 -1 172.4897 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 6 6 8 8 2 2 8 8 1 1 50 50 1 3 2 2 5 5 3 3 7 7 1 4 6 6 9 9 9 46 46 46 9 11 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 32 32 32 47 47 47 31 31 31 47 47 47 31 31 32 32 30 30 30 34 34 34 35 35 35 30 30 30 37 37 37 38 38 38 31 40 41 32 43 44 30 48 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 9 9 10 10 10 10 10 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 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 36 36 36 47 47 2 2 2 2 6 6 6 6 3 3 3 3 50 50 4 4 4 4 6 6 6 6 9 9 10 10 11 11 11 11 11 11 42 42 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 31 31 31 31 31 31 32 32 32 32 32 32 47 47 47 47 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 42 42 42 49 49 3 50 3 50 4 9 4 9 4 5 4 5 49 49 6 7 6 7 1 9 1 9 10 10 11 46 12 13 14 12 13 14 36 36 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 33 34 35 33 34 35 36 37 38 36 37 38 48 49 48 49 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 45 45 46 46 46 50 50 -0.5798 -169.4752 179.1351 10.2397 0.3332 125.2403 -179.3711 -54.464 0.5677 -179.1288 169.2508 -10.4457 67.9446 -98.8306 -0.381 179.8418 179.2696 -0.5075 0.0411 -114.9795 179.8358 64.8152 -37.8856 77.8163 101.1744 -26.2368 -163.0318 -45.3605 72.9147 -51.2113 66.4601 -175.2648 149.1066 33.5106 -62.5524 58.6715 178.1063 176.4161 -62.36 57.0748 61.5216 -177.2544 -57.8196 -165.1554 76.6828 -45.7436 70.4692 -47.6925 -170.1189 -44.3821 -162.5439 75.0297 -56.4192 -176.2172 63.6511 63.722 -56.076 -176.2077 -177.3769 62.825 -57.3066 177.191 58.0528 -62.5737 59.489 -59.6493 179.7242 -59.1883 -178.3265 61.047 67.976 -53.0144 -172.7002 -173.606 65.4035 -54.2822 -55.4934 -176.4839 63.8303 -98.3471 21.7762 137.7871 71.0772 -168.7994 -52.7885 65.667 -172.5604 -55.8551 -103.6681 18.1045 134.8098 -176.4178 3.7121 -7.4548 172.6751 162.1885 -76.9998 41.1067 42.2921 163.1038 -78.7897 -73.4081 47.4036 165.5101 62.5763 -176.2767 -59.9085 -58.0955 63.0515 179.4197 -174.9849 -53.8379 62.5303 165.6789 45.0519 -73.9421 -139.3587 100.551 -17.2692 -115.878 64.2613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9506,-1.6935,-1.0188;2.8899,-1.9339,-.0861;2.5994,-3.1412,.4847;1.4825,-3.5935,-.1562;3.2005,-3.5581,1.2742;1.0777,-2.6816,-1.1018;.9489,-4.5171,.0024;1.9393,-.7862,-1.6027;-.6197,-1.9578,-.8274;-1.3294,-1.4454,-.3783;-2.1136,-.7834,-1.3474;-2.8819,.3538,-.739;-1.4865,-.3358,-2.1269;-2.7847,-1.4837,-1.856;-3.9399,-.0132,.2882;-2.2201,1.0581,-.2339;-3.4091,.8839,-1.5306;-4.7671,1.207,.5267;-3.3213,-.4215,1.5879;-4.8217,-1.1084,-.2067;-4.1111,2.0148,.8387;-5.4892,.9886,1.3075;-5.2777,1.4717,-.3944;-4.1231,-.6073,2.2971;-2.6923,.3903,1.9419;-2.7326,-1.3187,1.438;-4.2492,-2.028,-.2738;-5.2147,-.832,-1.1811;-5.6345,-1.2351,.5021;2.1072,1.8269,.5078;1.349,2.6125,-.4412;1.5782,1.7261,1.8508;.5284,1.775,-1.4019;.6659,3.2545,.122;2.0116,3.2723,-1.0057;.2411,1.0214,1.9413;2.3089,1.1935,2.4559;1.4622,2.7284,2.2816;-.4251,2.6272,-2.0245;1.176,1.3084,-2.1501;.034,.9636,-.849;.3642,-.3546,1.6184;-.1368,1.1248,2.9661;-.4913,1.5093,1.2875;-.7774,2.1696,-2.795;-.2639,-.583,.9109;3.2686,1.1737,.1013;4.3601,1.7674,.3075;3.1491,.0376,-.451;3.5517,-1.2293,.2563; 0.000000 1.345317 0.000000 2.185699 1.366654 0.000000 2.138523 2.177123 1.364852 0.000000 3.208844 2.141234 1.076284 2.235786 0.000000 1.321154 2.207918 2.245873 1.374611 3.304534 0.000000 3.165293 3.232340 2.202235 1.078378 2.758019 2.145868 0.000000 1.078926 2.126175 3.215362 3.190846 4.189265 2.141438 4.180458 0.000000 2.590931 3.587035 3.672109 2.746824 4.644451 1.865510 3.114273 2.919236 0.000000 3.351182 4.257476 4.365327 3.545507 5.264397 2.801045 3.843293 3.552185 0.983902 0.000000 4.177768 5.286631 5.579217 4.716691 6.542956 3.721217 5.014064 4.060885 1.970116 1.411475 0.000000 5.255748 6.242830 6.614929 5.913456 7.506739 5.002363 6.241007 5.028869 3.235608 2.403630 1.501212 0.000000 3.858080 5.086348 5.602252 4.828177 6.627076 3.623349 5.286630 3.494778 2.251936 2.076953 1.096069 2.085421 0.000000 4.813360 5.961215 6.100418 5.054682 7.065681 4.113612 5.157034 4.781937 2.443428 2.074431 1.095292 2.152588 1.754058 0.000000 6.263400 7.104572 7.251626 6.513003 8.032670 5.850567 6.653389 6.224001 4.006302 3.051269 2.569824 1.519624 3.457806 2.845169 0.000000 5.057865 5.923271 6.432568 5.945810 7.277758 5.061039 6.417233 4.751379 3.465470 2.661124 2.154613 1.090533 2.462647 3.067762 2.092360 0.000000 5.969223 7.050064 7.507679 6.772317 8.443028 5.747023 7.107270 5.603575 4.043654 3.328472 2.119451 1.088817 2.353696 2.470161 2.096310 1.767909 0.000000 7.478552 8.298746 8.554184 7.910056 9.313806 7.206577 8.106348 7.313168 5.389893 4.435293 3.809854 2.425661 4.492671 4.104553 1.493302 2.662268 2.486080 0.000000 6.017102 6.608143 6.608204 6.014965 7.243602 5.629676 6.125494 6.163292 3.936042 2.980178 3.194527 2.491692 4.144083 3.643705 1.496156 2.592418 3.381782 2.422538 0.000000 6.845875 7.756541 7.725507 6.776552 8.517606 6.170801 6.705450 6.911089 4.331725 3.512701 2.956434 2.486732 3.925261 2.647702 1.490627 3.385634 2.777953 2.429398 2.437928 0.000000 7.344829 8.090805 8.470024 7.983244 9.203613 7.262646 8.304770 7.100267 5.545116 4.603486 4.074224 2.599863 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4.682845 1.271703 2.242525 0.000000 2.107927 1.025448 2.142418 3.168527 2.551987 3.180200 4.199279 2.519202 4.334809 4.894286 5.405153 6.241620 4.777491 6.168828 7.429125 5.810860 6.803634 8.459192 7.264477 8.188624 8.149099 9.312890 8.835559 8.294624 6.955676 6.694841 7.731326 8.472610 9.127714 3.372789 3.874621 4.397709 3.598893 4.910406 4.096894 4.731515 4.474277 5.354172 4.920462 2.911777 3.579033 3.998299 5.729183 5.033427 5.066665 4.176965 2.366802 2.747526 1.894638 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;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5398,2.0637,-1.1738;-2.7309,1.7838,-.616;-2.8726,2.5976,.4735;-1.7401,3.3575,.5168;-3.7441,2.5565,1.1034;-.9033,3.0192,-.5201;-1.4754,4.1219,1.2297;-1.1732,1.549,-2.0472;.7566,2.248,-.1127;1.4315,1.5796,.1444;2.0791,1.1338,-1.0287;2.8162,-.152,-.7923;1.3571,.9192,-1.8257;2.7524,1.9037,-1.4206;3.948,-.1048,.222;2.1468,-.941,-.4474;3.2683,-.4705,-1.73;4.7621,-1.3437,.0405;3.4208,-.0944,1.6221;4.8201,1.0859,.0121;4.1104,-2.2061,.1487;5.5375,-1.3627,.8008;5.206,-1.3303,-.9505;4.2699,-.1111,2.2995;2.8126,-.9826,1.7668;2.8302,.8006,1.7763;4.2633,1.9861,.2531;5.1488,1.1058,-1.023;5.6766,.9979,.6742;-2.135,-1.9291,.3636;-1.4783,-2.4265,-.8259;-1.4547,-2.1301,1.625;-.7092,-1.378,-1.6086;-.7722,-3.2011,-.5141;-2.2031,-2.9098,-1.4852;-.1517,-1.3693,1.7508;-2.1339,-1.8236,2.4177;-1.2426,-3.1956,1.7667;.195,-2.0593,-2.4718;-1.3971,-.7551,-2.1862;-.1704,-.715,-.917;-.3926,.026,1.6892;.3204,-1.6354,2.7059;.5437,-1.6794,.9615;.5182,-1.4279,-3.1231;.2998,.4523,1.154;-3.2515,-1.1002,.2642;-3.75,-.6354,1.3199;-3.6887,-.8764,-.9088;-3.3213,.9816,-.8596; 0.3616572 0.1829292 0.1547356 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= 949 949 949 949 949 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= 947 946 947 947 947 MxSgAt= 50 MxSgA2= 50. 1 1.29184072e+01 2.88722466e-01 1.64926409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 7 6 6 6 1 1 6 1 1 8 1 1 8 1 1 1 1 6 8 8 1 -0.013841087 -0.016247811 -0.012253763 -0.004667240 -0.066614103 0.023112941 -0.002599167 -0.001641871 -0.005409990 -0.002972040 -0.005446599 0.002565312 0.000131599 -0.000488102 0.000276663 0.001184138 -0.004777311 0.000547952 -0.001083090 -0.000473100 0.000598585 -0.006375729 -0.012810539 -0.001301398 0.001511038 -0.000519395 -0.000310697 -0.001087869 0.000510933 0.000071972 0.000303419 -0.000159433 0.000480000 0.000043371 0.000112708 0.000021532 0.000068149 -0.000017351 -0.000072476 -0.000087216 -0.000009616 -0.000082786 -0.000037016 0.000018737 0.000015202 0.000052143 -0.000191091 0.000021825 -0.000038338 -0.000040158 0.000056495 -0.000035802 -0.000068543 0.000067908 0.000076679 -0.000023130 -0.000056685 0.000130556 0.000046377 -0.000082583 -0.000029789 -0.000014397 0.000013752 0.000019599 0.000006868 -0.000001042 0.000046110 0.000027244 -0.000064114 -0.000098967 0.000042610 -0.000039349 -0.000002684 0.000060733 -0.000025870 -0.000027628 0.000036223 0.000028881 -0.000064416 0.000036918 -0.000048479 -0.000013463 -0.000016484 -0.000025653 -0.000061837 -0.000033123 0.000030354 -0.035891474 0.020170587 0.008588095 0.003430841 -0.009056070 0.003926445 0.003821982 -0.000381508 -0.009317897 -0.001285279 0.000750275 -0.000147030 0.000176034 0.000860605 -0.000037926 0.001048911 0.002705912 -0.001999941 0.000023166 -0.001800402 0.001856439 0.001382065 -0.001286728 0.003185077 -0.000346424 0.000941579 0.003095123 -0.000150322 -0.000245856 -0.001519032 0.000354619 -0.000789436 -0.000923164 0.000562156 0.000047318 0.000096913 -0.001371679 0.000136354 0.000508073 -0.000713384 -0.000134181 0.000654968 0.000634564 0.000459120 0.000001855 -0.000404819 0.000198680 -0.000181106 0.000098095 0.000137414 -0.000202414 0.029176387 -0.008137354 -0.011110411 -0.000195708 -0.005378026 0.001285809 0.033931134 0.128496453 0.001440451 -0.004724289 -0.019001929 -0.007334818 0.128496453 0.013448285 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.66391463136 -1107.66391618128 -0.000001549924 -1107.66391617792 0.000000003359 -1107.66391618771 -0.000000009791 -1107.66391618909 -0.000000001372 -1107.66391618920 -0.000000000116 -1107.66391619 6 1.103097453960e+03 -6.806395773864e+03 2.487521455923e+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) PT158966.400S 2026-06-15T04:30:14.000 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 N C C C H H C H H O H H O H H H H C O O H 0.296037 -0.344502 -0.011332 0.027042 0.121074 -0.724896 0.095900 0.186916 0.361925 -0.610846 0.139703 -0.149549 0.083167 0.088797 0.164129 0.145319 0.125174 -0.129882 -0.215330 -0.183143 0.126823 0.123276 0.124491 0.131300 0.132875 0.145300 0.134636 0.134868 0.128236 -0.379225 0.060188 0.059838 0.195583 0.075256 0.042829 0.131931 0.062107 0.047559 -0.638929 0.071560 -0.089167 -0.625448 0.030022 0.059764 0.368177 0.352264 0.750977 -0.788480 -0.718806 0.284497 -0.00000 -18.97183 -18.96462 -18.95134 -18.89361 -18.89026 -14.30777 -14.21225 -14.16622 -14.15917 -10.13508 -10.10692 -10.10519 -10.09405 -10.09402 -10.09220 -10.08997 -10.08239 -10.08232 -10.06461 -10.06447 -10.05967 -10.05438 -1.00658 -0.99675 -0.99205 -0.98282 -0.98008 -0.97378 -0.90119 -0.86857 -0.83286 -0.74574 -0.71056 -0.70994 -0.70615 -0.70018 -0.67722 -0.63493 -0.58002 -0.57329 -0.57190 -0.56364 -0.54812 -0.51776 -0.50420 -0.49584 -0.48987 -0.47998 -0.47354 -0.47186 -0.46978 -0.42711 -0.42331 -0.41643 -0.41011 -0.40685 -0.40283 -0.39844 -0.39248 -0.39115 -0.38749 -0.38443 -0.37789 -0.36738 -0.36629 -0.36538 -0.36426 -0.36275 -0.36119 -0.35549 -0.35152 -0.34261 -0.33916 -0.31894 -0.31591 -0.30236 -0.28847 -0.26218 -0.25479 -0.25164 -0.24228 -0.23400 -0.22439 -0.21926 -0.20772 -0.18952 -0.18608 -0.00036 0.01874 0.02754 0.03869 0.04794 0.05355 0.05567 0.06298 0.06900 0.07263 0.07934 0.08476 0.08580 0.08861 0.09412 0.10155 0.10327 0.10497 0.11103 0.11241 0.11442 0.11732 0.12322 0.12741 0.13323 0.13711 0.13790 0.14017 0.14648 0.14996 0.15348 0.15829 0.15997 0.16657 0.16915 0.17284 0.18170 0.18483 0.18770 0.19740 0.20127 0.20295 0.21001 0.21468 0.21958 0.23013 0.23149 0.23473 0.24021 0.24275 0.25136 0.25451 0.25847 0.26393 0.26611 0.26861 0.27427 0.27919 0.28530 0.28859 0.29435 0.30036 0.30603 0.30900 0.31359 0.31841 0.32683 0.32807 0.33144 0.33595 0.33739 0.34378 0.34877 0.35581 0.35658 0.35990 0.36614 0.36750 0.37061 0.37447 0.38075 0.38516 0.38762 0.39190 0.39316 0.39617 0.40028 0.40412 0.40710 0.40865 0.41368 0.41560 0.41890 0.42396 0.42851 0.43095 0.43348 0.43723 0.44026 0.44330 0.44478 0.44789 0.45504 0.45829 0.46372 0.46656 0.46938 0.47444 0.47985 0.48200 0.48672 0.49191 0.49472 0.50311 0.50415 0.50900 0.51139 0.51738 0.52315 0.53356 0.53923 0.54503 0.54904 0.55127 0.55400 0.56643 0.57104 0.57710 0.58150 0.58307 0.58715 0.60038 0.60310 0.60956 0.61137 0.61953 0.62221 0.62791 0.63196 0.64338 0.64841 0.65891 0.66120 0.66667 0.67448 0.67990 0.68229 0.68840 0.69874 0.70627 0.70768 0.71427 0.72776 0.74255 0.74447 0.75133 0.75358 0.76269 0.77046 0.78925 0.79388 0.79659 0.80168 0.81751 0.82550 0.83081 0.83450 0.84426 0.84649 0.85288 0.85398 0.86810 0.86980 0.88091 0.88709 0.89096 0.89826 0.91087 0.91459 0.91992 0.92490 0.93447 0.95170 0.95937 0.96500 0.97294 0.98011 0.98568 0.98928 0.99417 0.99965 1.00242 1.01249 1.01955 1.02527 1.03211 1.03413 1.05224 1.05341 1.06694 1.07278 1.07710 1.08592 1.09157 1.09631 1.10897 1.11142 1.13495 1.13910 1.14613 1.14909 1.16199 1.17439 1.17772 1.18346 1.18569 1.19515 1.20174 1.21301 1.22728 1.23135 1.23798 1.24575 1.24761 1.25850 1.26302 1.27468 1.29065 1.29939 1.31091 1.32204 1.34654 1.36108 1.37180 1.37934 1.39081 1.40274 1.40693 1.41396 1.42373 1.43062 1.43774 1.44564 1.46195 1.46890 1.47490 1.47688 1.48590 1.49288 1.49975 1.50335 1.51427 1.51926 1.52270 1.52742 1.53033 1.53388 1.53964 1.54595 1.55034 1.55708 1.55929 1.56571 1.57087 1.57297 1.57627 1.57918 1.58364 1.59320 1.59790 1.60134 1.60471 1.61306 1.61595 1.62068 1.62648 1.63377 1.63992 1.64790 1.65326 1.65515 1.66283 1.67079 1.68468 1.69608 1.70153 1.70716 1.72280 1.72889 1.73048 1.74400 1.75662 1.76164 1.77218 1.77551 1.78410 1.79963 1.80200 1.80724 1.81062 1.81635 1.82748 1.84128 1.84516 1.85715 1.86895 1.87610 1.88487 1.88529 1.89537 1.90801 1.91414 1.92320 1.92477 1.92679 1.93945 1.95050 1.95859 1.96674 1.97409 1.97860 1.99387 2.00635 2.01549 2.02588 2.02833 2.04424 2.05043 2.05710 2.06411 2.08187 2.08696 2.09315 2.09927 2.10382 2.11466 2.12305 2.13061 2.13402 2.14491 2.16637 2.17202 2.17728 2.18233 2.18686 2.19265 2.20373 2.21876 2.23432 2.24074 2.24714 2.25317 2.25510 2.25901 2.27025 2.27349 2.27913 2.29171 2.29320 2.29823 2.30794 2.31199 2.31990 2.32714 2.32942 2.33954 2.34868 2.35699 2.37034 2.37912 2.38703 2.39736 2.40027 2.40828 2.41794 2.42651 2.43478 2.43636 2.44063 2.44182 2.45078 2.45838 2.47029 2.47538 2.48231 2.48840 2.49253 2.49953 2.51569 2.51635 2.52216 2.52759 2.54238 2.55268 2.55964 2.56254 2.56934 2.57221 2.58147 2.59718 2.60340 2.61186 2.62093 2.62257 2.63245 2.64395 2.64422 2.64724 2.65809 2.66717 2.67140 2.67623 2.67841 2.68297 2.69181 2.69797 2.70682 2.71864 2.72920 2.73222 2.74272 2.74530 2.75153 2.75712 2.76425 2.77586 2.77994 2.78670 2.79372 2.80127 2.81324 2.82460 2.83187 2.83845 2.83957 2.85014 2.86704 2.87226 2.87617 2.87973 2.88731 2.90311 2.91096 2.92073 2.92182 2.92724 2.92973 2.93581 2.95004 2.95592 2.96622 2.96922 2.97890 2.98149 2.99508 3.00123 3.01426 3.01655 3.02154 3.02592 3.03516 3.04016 3.05419 3.06669 3.07607 3.08436 3.08841 3.09492 3.10457 3.10850 3.11806 3.12097 3.12805 3.13882 3.14076 3.14503 3.15056 3.15858 3.16616 3.18090 3.18500 3.18687 3.20249 3.21470 3.21846 3.22065 3.23317 3.24303 3.24801 3.25832 3.26159 3.26572 3.27486 3.28140 3.29434 3.30557 3.31361 3.31796 3.32564 3.33049 3.34418 3.34631 3.35415 3.35745 3.37103 3.37526 3.37909 3.38048 3.39215 3.39979 3.40326 3.40811 3.41456 3.41815 3.42308 3.42831 3.43005 3.44103 3.44478 3.45487 3.46363 3.47139 3.47456 3.48185 3.48360 3.49932 3.50272 3.51422 3.51476 3.52461 3.53080 3.53521 3.54061 3.55135 3.55621 3.56387 3.56957 3.57445 3.58321 3.58501 3.59289 3.60084 3.60770 3.61683 3.62294 3.63119 3.64056 3.65210 3.66079 3.67479 3.68960 3.69258 3.69544 3.70578 3.71653 3.73046 3.73524 3.75281 3.77091 3.78573 3.79422 3.81368 3.82602 3.83409 3.84035 3.84893 3.85494 3.86245 3.87782 3.89074 3.90644 3.92275 3.92549 3.93018 3.94817 3.95837 3.99098 3.99561 3.99925 4.00912 4.02811 4.03577 4.03737 4.07729 4.09150 4.09502 4.11803 4.12969 4.15807 4.16891 4.18113 4.18589 4.19708 4.20734 4.21513 4.22788 4.23410 4.25113 4.26195 4.26578 4.28962 4.30362 4.31842 4.32964 4.33276 4.34681 4.35163 4.36964 4.37896 4.38188 4.39860 4.41308 4.42212 4.44423 4.45754 4.46208 4.50925 4.51694 4.52836 4.54379 4.56490 4.57783 4.62939 4.63485 4.65626 4.66803 4.68521 4.75948 4.76920 4.81523 4.83340 4.85653 4.88018 4.91237 4.94166 4.95160 4.96379 4.98630 5.00486 5.00962 5.07258 5.10969 5.16537 5.18376 5.20770 5.21273 5.25280 5.28103 5.29878 5.31421 5.32172 5.32469 5.33514 5.33789 5.34013 5.35522 5.36067 5.37326 5.37839 5.39430 5.40244 5.40259 5.40978 5.43310 5.43695 5.44784 5.45388 5.45942 5.47406 5.48122 5.48904 5.49279 5.50910 5.51365 5.52476 5.53498 5.56378 5.56646 5.57487 5.59798 5.61383 5.63351 5.65604 5.67159 5.70038 5.70488 5.75231 5.76794 5.78602 5.79497 5.84738 5.85501 5.86436 5.88908 5.89909 5.90792 5.93188 5.95119 5.95760 5.98412 5.99882 6.03442 6.05398 6.06885 6.08307 6.11961 6.14562 6.18104 6.24450 6.31505 6.33352 6.39090 6.40853 6.47351 6.51567 6.55348 6.59648 6.62046 6.63996 6.66584 6.67714 6.74918 6.86023 6.88297 6.89609 6.90309 6.94747 6.97023 7.02532 7.07778 7.08765 7.13559 7.15486 7.19653 7.23275 7.31029 7.32537 7.36161 7.41675 7.43222 7.55081 22.50121 22.51813 22.52954 22.55212 22.60063 22.61502 22.65032 22.67688 22.72578 22.79142 22.95018 22.99360 23.79143 32.44121 32.48140 32.71505 33.07432 44.06818 44.14772 44.16294 44.20893 44.26488 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 N C C C H H C H H O H H O H H H H C O O H 0.290060 -0.335158 0.003607 0.057006 0.135329 -0.708040 0.109408 0.167668 0.371064 -0.616519 0.113313 -0.142860 0.091410 0.092471 0.164388 0.146836 0.125584 -0.130729 -0.218352 -0.185915 0.127309 0.123436 0.124530 0.131619 0.133823 0.147976 0.134475 0.136180 0.128385 -0.315040 0.063622 0.066258 0.188892 0.078793 0.047959 0.127490 0.065535 0.059442 -0.637644 0.063840 -0.068813 -0.625351 0.037883 0.052579 0.368989 0.358441 0.704874 -0.804181 -0.822291 0.270417 -0.00000 1.33595830e+01 1.58136079e-01 -1.24549412e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 33.9567 0.4019 -3.1657 34.1063 -115.3737 -142.1437 -132.0959 -14.6812 7.3557 -5.9834 14.4974 -12.2726 -2.2248 -14.6812 7.3557 -5.9834 634.4737 -28.9297 -33.8403 36.5162 45.5806 -8.0103 67.9812 10.4648 41.5015 -8.9054 -5281.6437 -2740.0611 -1195.3554 -267.7525 138.3149 40.8480 39.5680 20.4235 -13.4427 -1368.0426 -1221.8443 -679.6493 12.0505 -33.6470 -28.0188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1107.6639162 8.642E-9 1.206E-5 10.5533055,-10.3064972,-0.2468083,-9.8987573,-7.3432155,3.0303723 C01 [X(C13H28N4O5)] -13.3685958 0.1333401 -1.1478625 -0.000017789 0.000006664 0.000001626 0.000021145 -0.000001824 -0.000043895 -0.000008055 -0.000001317 -0.000008277 -0.000005758 -0.000001263 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5127,-1.8639,-1.4956;2.7095,-1.6912,-.9073;2.8532,-2.6818,.024;1.7158,-3.4315,-.0556;3.7293,-2.7549,.6446;.8743,-2.9144,-1.0118;1.4508,-4.3061,.5166;1.1437,-1.204,-2.264;-.7775,-2.216,-.4641;-1.446,-1.5984,-.0901;-2.0986,-.9531,-1.1633;-2.8253,.2766,-.7025;-1.3807,-.608,-1.917;-2.7799,-1.6399,-1.6769;-3.9504,.0611,.2973;-2.1482,.9904,-.2318;-3.2817,.7549,-1.5675;-4.7573,1.3173,.3391;-3.4137,-.1939,1.6704;-4.8321,-1.0706,-.1081;-4.099,2.1443,.5895;-5.5273,1.2088,1.0974;-5.208,1.4778,-.6358;-4.258,-.2899,2.3472;-2.7985,.6525,1.9615;-2.8281,-1.1054,1.663;-4.2798,-2.0019,-.0307;-5.168,-.9095,-1.1285;-5.6834,-1.0936,.566;2.1457,1.7999,.7036;1.4843,2.4989,-.3768;1.4754,1.7836,1.9861;.7026,1.6058,-1.3227;.7856,3.2119,.0697;2.2078,3.0849,-.9485;.1682,1.0198,1.989;2.158,1.3409,2.7085;1.2716,2.8097,2.3115;-.2028,2.431,-2.048;1.3823,1.0882,-2.0047;.1642,.8362,-.7518;.3992,-.3453,1.6853;-.2955,1.1194,2.9794;-.5305,1.4654,1.2707;-.5348,1.9234,-2.7961;-.2998,-.6688,1.0901;3.2558,.9944,.4537;3.7584,.3515,1.4092;3.6834,.9743,-.7438;3.3037,-.8622,-1.0134; Gaussian 16 GINC-C0080 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;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5127,-1.8639,-1.4956;2.7095,-1.6912,-.9073;2.8532,-2.6818,.024;1.7158,-3.4315,-.0556;3.7293,-2.7549,.6446;.8743,-2.9144,-1.0118;1.4508,-4.3061,.5166;1.1437,-1.204,-2.264;-.7775,-2.216,-.4641;-1.446,-1.5984,-.0901;-2.0986,-.9531,-1.1633;-2.8253,.2766,-.7025;-1.3807,-.608,-1.917;-2.7799,-1.6399,-1.6769;-3.9504,.0611,.2973;-2.1482,.9904,-.2318;-3.2817,.7549,-1.5675;-4.7573,1.3173,.3391;-3.4137,-.1939,1.6704;-4.8321,-1.0706,-.1081;-4.099,2.1443,.5895;-5.5273,1.2088,1.0974;-5.208,1.4778,-.6358;-4.258,-.2899,2.3472;-2.7985,.6525,1.9615;-2.8281,-1.1054,1.663;-4.2798,-2.0019,-.0307;-5.168,-.9095,-1.1285;-5.6834,-1.0936,.566;2.1457,1.7999,.7036;1.4843,2.4989,-.3768;1.4754,1.7836,1.9861;.7026,1.6058,-1.3227;.7856,3.2119,.0697;2.2078,3.0849,-.9485;.1682,1.0198,1.989;2.158,1.3409,2.7085;1.2716,2.8097,2.3115;-.2028,2.431,-2.048;1.3823,1.0882,-2.0047;.1642,.8362,-.7518;.3992,-.3453,1.6853;-.2955,1.1194,2.9794;-.5305,1.4654,1.2707;-.5348,1.9234,-2.7961;-.2998,-.6688,1.0901;3.2558,.9944,.4537;3.7584,.3515,1.4092;3.6834,.9743,-.7438;3.3037,-.8622,-1.0134; 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 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 12 16 16 1 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 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 1.0078250 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 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 0 0 0 1 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 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 1.0000000 (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 6 9 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 31 31 31 32 32 32 33 33 33 36 36 36 39 42 47 47 49 2 6 8 3 50 4 5 6 7 9 10 11 46 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 47 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 1.3447 1.3211 1.078 1.3672 1.0254 1.3645 1.0761 1.3747 1.0782 1.8751 0.984 1.4122 1.8897 1.5009 1.0966 1.0953 1.5205 1.0906 1.0887 1.4936 1.4961 1.4908 1.0863 1.0862 1.0859 1.0864 1.0861 1.0834 1.0855 1.0863 1.0861 1.4468 1.4472 1.3941 1.5178 1.0935 1.0925 1.514 1.088 1.0956 1.4237 1.0931 1.0992 1.4174 1.0982 1.0967 0.963 0.9734 1.2566 1.2717 1.8946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 6 9 9 11 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 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 31 31 31 39 39 40 32 32 32 42 42 43 33 36 30 30 48 47 2 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 10 10 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 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 42 47 47 47 49 50 6 8 8 3 50 50 4 5 5 6 7 7 4 9 9 10 11 46 46 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 32 47 47 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 48 49 49 50 49 111.8425 122.541 125.6159 107.3678 125.0482 126.5337 105.7048 121.8495 132.4449 110.1354 128.2822 121.582 104.9462 103.6806 118.4378 160.6059 108.1731 97.7049 122.019 111.3945 111.3201 110.9313 105.6749 110.8949 106.3963 116.362 111.6029 108.5984 105.5671 105.9324 108.3989 107.3915 111.2362 111.4925 108.1519 109.0587 109.4111 108.6264 108.5713 108.873 110.1617 110.2413 110.3189 107.941 108.4409 109.3296 109.9996 110.4935 110.5689 109.328 109.0142 108.1084 110.5811 109.6564 110.1065 117.0959 120.617 121.4093 114.6133 107.5929 110.3129 108.0012 109.3007 106.6849 114.0301 107.6039 109.8033 109.5869 108.1385 107.4913 107.6971 110.3191 109.9129 110.6131 111.032 107.2842 110.1664 108.6931 110.1141 110.452 110.7841 106.5489 108.0264 109.5176 118.54 116.4685 124.9914 94.7003 152.2569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A90 A91 10 10 46 46 42 42 1 1 -1 -2 172.4897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.6135 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 6 8 8 2 2 8 8 1 1 50 50 1 3 2 2 5 5 3 3 7 7 1 4 6 6 9 9 9 46 46 46 9 11 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 32 32 32 47 47 47 31 31 31 47 47 47 31 31 32 32 30 30 30 34 34 34 35 35 35 30 30 30 37 37 37 38 38 38 31 40 41 32 43 44 30 48 47 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 9 9 10 10 10 10 10 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 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 36 36 36 47 47 49 2 2 2 2 6 6 6 6 3 3 3 3 50 50 4 4 4 4 6 6 6 6 9 9 10 10 11 11 11 11 11 11 42 42 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 31 31 31 31 31 31 32 32 32 32 32 32 47 47 47 47 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 42 42 42 49 49 50 3 50 3 50 4 9 4 9 4 5 4 5 49 49 6 7 6 7 1 9 1 9 10 10 11 46 12 13 14 12 13 14 36 36 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 33 34 35 33 34 35 36 37 38 36 37 38 48 49 48 49 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 45 45 46 46 46 50 50 2 -0.5798 -169.4752 179.1351 10.2397 0.3332 125.2403 -179.3711 -54.464 0.5677 -179.1288 169.2508 -10.4457 67.9446 -98.8306 -0.381 179.8418 179.2696 -0.5075 0.0411 -114.9795 179.8358 64.8152 -37.8856 77.8163 101.1744 -26.2368 -163.0318 -45.3605 72.9147 -51.2113 66.4601 -175.2648 149.1066 33.5106 -62.5524 58.6715 178.1063 176.4161 -62.36 57.0748 61.5216 -177.2544 -57.8196 -165.1554 76.6828 -45.7436 70.4692 -47.6925 -170.1189 -44.3821 -162.5439 75.0297 -56.4192 -176.2172 63.6511 63.722 -56.076 -176.2077 -177.3769 62.825 -57.3066 177.191 58.0528 -62.5737 59.489 -59.6493 179.7242 -59.1883 -178.3265 61.047 67.976 -53.0144 -172.7002 -173.606 65.4035 -54.2822 -55.4934 -176.4839 63.8303 -98.3471 21.7762 137.7871 71.0772 -168.7994 -52.7885 65.667 -172.5604 -55.8551 -103.6681 18.1045 134.8098 -176.4178 3.7121 -7.4548 172.6751 162.1885 -76.9998 41.1067 42.2921 163.1038 -78.7897 -73.4081 47.4036 165.5101 62.5763 -176.2767 -59.9085 -58.0955 63.0515 179.4197 -174.9849 -53.8379 62.5303 165.6789 45.0519 -73.9421 -139.3587 100.551 -17.2692 -115.878 64.2613 40.6524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00078 0.00162 0.00172 0.00251 0.00292 0.00310 0.00354 0.00393 0.00438 0.00482 0.00519 0.00538 0.00571 0.00624 0.00844 0.00931 0.01071 0.01168 0.01223 0.01299 0.01497 0.01522 0.01877 0.02252 0.02457 0.02822 0.03397 0.03573 0.03666 0.04028 0.04156 0.04234 0.04341 0.04451 0.04557 0.04590 0.04617 0.04618 0.04697 0.04706 0.04751 0.04867 0.05124 0.05238 0.05334 0.05429 0.05459 0.05836 0.06073 0.06466 0.07090 0.07368 0.07804 0.08100 0.08299 0.08458 0.08506 0.09019 0.09838 0.09902 0.10085 0.10488 0.10776 0.11473 0.11621 0.12167 0.12445 0.12460 0.12540 0.13257 0.13702 0.13831 0.13944 0.14198 0.14928 0.15722 0.16142 0.16693 0.17014 0.17221 0.17900 0.19385 0.19502 0.20018 0.20449 0.21769 0.22189 0.22344 0.22804 0.23798 0.24224 0.25485 0.27571 0.27867 0.28290 0.28692 0.29577 0.29920 0.29941 0.31368 0.31638 0.31947 0.32121 0.32495 0.32610 0.32776 0.33253 0.33408 0.33534 0.34212 0.34287 0.34619 0.34780 0.35230 0.35380 0.35412 0.35464 0.35490 0.35499 0.35558 0.35583 0.35623 0.35905 0.36453 0.36695 0.37243 0.37534 0.37766 0.38511 0.39941 0.41022 0.42552 0.43405 0.43922 0.44612 0.45870 0.46499 0.48902 0.49921 0.52069 0.53222 0.56804 0.72288 Angle between quadratic step and forces= 64.49 degrees. 1 2 3 0.00064842 0.00000142 0.00000000 0.00000088 0.00000014 0.00000014 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 D118 D119 D120 D121 D122 2.54105 2.49651 2.03718 2.58362 1.93782 2.57862 2.03357 2.59778 2.03756 3.54346 1.85949 2.66862 3.57097 2.83621 2.07230 2.06972 2.87333 2.06098 2.05739 2.82243 2.82724 2.81723 2.05281 2.05255 2.05213 2.05292 2.05251 2.04729 2.05137 2.05280 2.05247 2.73410 2.73480 2.63451 2.86817 2.06648 2.06458 2.86104 2.05595 2.07039 2.69036 2.06562 2.07715 2.67843 2.07521 2.07238 1.81982 1.83952 2.37456 2.40317 3.58035 1.95202 2.13874 2.19241 1.87392 2.18250 2.20843 1.84490 2.12667 2.31160 1.92223 2.23895 2.12201 1.83166 1.80957 2.06713 2.80310 1.88798 1.70527 2.12963 1.94420 1.94290 1.93612 1.84437 1.93548 1.85697 2.03090 1.94784 1.89540 1.84249 1.84887 1.89192 1.87434 1.94144 1.94591 1.88761 1.90343 1.90958 1.89589 1.89493 1.90019 1.92268 1.92407 1.92543 1.88393 1.89265 1.90816 1.91986 1.92848 1.92979 1.90813 1.90266 1.88685 1.93000 1.91387 1.92172 2.04371 2.10516 2.11899 2.00038 1.87785 1.92532 1.88498 1.90766 1.86200 1.99020 1.87804 1.91643 1.91265 1.88737 1.87608 1.87967 1.92543 1.91834 1.93056 1.93787 1.87246 1.92277 1.89705 1.92185 1.92775 1.93355 1.85963 1.88542 1.91144 2.06891 2.03276 2.18151 1.65283 2.65738 3.01051 3.29193 -0.01012 -2.95790 3.12650 0.17872 0.00582 2.18586 -3.13062 -0.95058 0.00991 -3.12639 2.95398 -0.18231 1.18586 -1.72492 -0.00665 3.13883 3.12885 -0.00886 0.00072 -2.00677 3.13873 1.13124 -0.66123 1.35815 1.76583 -0.45792 -2.84544 -0.79169 1.27260 -0.89381 1.15995 -3.05895 2.60240 0.58487 -1.09175 1.02401 3.10854 3.07904 -1.08839 0.99614 1.07376 -3.09367 -1.00914 -2.88251 1.33837 -0.79838 1.22992 -0.83239 -2.96913 -0.77461 -2.83693 1.30952 -0.98470 -3.07557 1.11092 1.11216 -0.97871 -3.07540 -3.09581 1.09650 -1.00019 3.09257 1.01321 -1.09212 1.03828 -1.04108 3.13678 -1.03303 -3.11239 1.06547 1.18641 -0.92528 -3.01419 -3.03000 1.14151 -0.94740 -0.96854 -3.08022 1.11405 -1.71648 0.38007 2.40484 1.24053 -2.94611 -0.92133 1.14611 -3.01175 -0.97486 -1.80935 0.31598 2.35287 -3.07907 0.06479 -0.13011 3.01375 2.83072 -1.34390 0.71745 0.73814 2.84670 -1.37514 -1.28121 0.82735 2.88870 1.09216 -3.07661 -1.04560 -1.01396 1.10046 3.13146 -3.05406 -0.93965 1.09136 2.89164 0.78630 -1.29053 -2.43227 1.75495 -0.30140 -2.02245 1.12157 0.70952 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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0.00028 0.00029 0.00027 0.00029 0.00030 0.00022 0.00024 0.00024 0.00018 0.00019 0.00020 0.00014 0.00015 0.00016 0.00020 0.00021 0.00022 0.00019 0.00032 0.00028 -0.00005 0.00008 0.00004 0.00005 -0.00008 -0.00006 0.00028 0.00015 0.00017 -0.00029 -0.00047 -0.00054 -0.00072 -0.00008 -0.00007 -0.00008 -0.00017 -0.00016 -0.00017 -0.00009 -0.00008 -0.00009 -0.00015 -0.00024 -0.00032 -0.00001 -0.00010 -0.00018 -0.00011 -0.00020 -0.00028 -0.00150 -0.00145 -0.00143 0.00165 0.00176 0.00184 0.00037 0.00018 0.00179 2.54106 2.49653 2.03718 2.58363 1.93798 2.57861 2.03358 2.59781 2.03756 3.54397 1.85945 2.66872 3.56974 2.83618 2.07228 2.06970 2.87336 2.06098 2.05739 2.82244 2.82724 2.81722 2.05281 2.05255 2.05214 2.05292 2.05251 2.04728 2.05138 2.05280 2.05247 2.73402 2.73490 2.63437 2.86817 2.06648 2.06459 2.86107 2.05595 2.07036 2.69038 2.06560 2.07712 2.67838 2.07522 2.07237 1.81982 1.83958 2.37456 2.40330 3.57638 1.95208 2.13873 2.19236 1.87386 2.18247 2.20835 1.84494 2.12668 2.31155 1.92222 2.23894 2.12202 1.83161 1.80874 2.06612 2.80352 1.88792 1.70565 2.12945 1.94416 1.94285 1.93606 1.84440 1.93557 1.85700 2.03091 1.94785 1.89542 1.84248 1.84882 1.89194 1.87432 1.94143 1.94586 1.88762 1.90345 1.90962 1.89589 1.89491 1.90018 1.92270 1.92408 1.92543 1.88393 1.89266 1.90816 1.91983 1.92849 1.92979 1.90813 1.90265 1.88686 1.93000 1.91388 1.92171 2.04367 2.10522 2.11894 2.00044 1.87785 1.92535 1.88505 1.90754 1.86195 1.99013 1.87799 1.91643 1.91262 1.88749 1.87612 1.87970 1.92536 1.91840 1.93059 1.93783 1.87246 1.92284 1.89697 1.92193 1.92769 1.93361 1.85957 1.88542 1.91149 2.06897 2.03281 2.18140 1.65289 2.65949 3.01193 3.29322 -0.01029 -2.95716 3.12642 0.17955 0.00593 2.18439 -3.13060 -0.95214 0.01005 -3.12631 2.95321 -0.18316 1.18410 -1.72559 -0.00673 3.13867 3.12885 -0.00894 0.00070 -2.00516 3.13878 1.13292 -0.65933 1.35886 1.76511 -0.45860 -2.84612 -0.79239 1.27188 -0.89414 1.15960 -3.05933 2.60226 0.58419 -1.09201 1.02375 3.10832 3.07884 -1.08858 0.99599 1.07346 -3.09397 -1.00940 -2.88267 1.33820 -0.79855 1.22975 -0.83257 -2.96932 -0.77478 -2.83710 1.30933 -0.98458 -3.07546 1.11104 1.11228 -0.97860 -3.07529 -3.09562 1.09668 -1.00000 3.09283 1.01350 -1.09183 1.03855 -1.04078 3.13708 -1.03281 -3.11215 1.06571 1.18658 -0.92509 -3.01399 -3.02986 1.14166 -0.94724 -0.96835 -3.08002 1.11426 -1.71629 0.38039 2.40511 1.24048 -2.94602 -0.92130 1.14615 -3.01183 -0.97492 -1.80907 0.31613 2.35304 -3.07936 0.06432 -0.13065 3.01303 2.83064 -1.34397 0.71737 0.73797 2.84654 -1.37531 -1.28130 0.82727 2.88861 1.09202 -3.07685 -1.04592 -1.01397 1.10035 3.13128 -3.05417 -0.93985 1.09108 2.89015 0.78486 -1.29196 -2.43061 1.75670 -0.29957 -2.02208 1.12175 0.71131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.002853 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.510180e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2108.1099386213 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 1.344665 0.000000 2.185152 1.367193 0.000000 2.138189 2.177422 1.364546 0.000000 3.207411 2.140092 1.076120 2.236522 0.000000 1.321098 2.208006 2.245712 1.374688 3.304587 0.000000 3.164903 3.232508 2.201726 1.078229 2.759304 2.145899 0.000000 1.078030 2.128321 3.215779 3.188375 4.189372 2.136865 4.177150 0.000000 2.536365 3.554026 3.692877 2.803724 4.672358 1.875121 3.208655 2.820431 0.000000 3.286366 4.236132 4.435091 3.654922 5.353596 2.822264 4.011360 3.404151 0.984000 0.000000 3.739265 4.871200 5.377633 4.681819 6.362388 3.564832 5.163635 3.433264 1.956852 1.412171 0.000000 4.901991 5.877779 6.444006 5.898292 7.346244 4.895427 6.385294 4.514841 3.234722 2.406889 1.500858 0.000000 3.182291 4.350010 5.098440 4.585317 6.105999 3.350226 5.255046 2.616927 2.249549 2.079150 1.096613 2.084343 0.000000 4.302267 5.543285 5.975789 5.103855 7.000122 3.926757 5.460613 3.991123 2.410836 2.073378 1.095250 2.150512 1.755051 0.000000 6.063507 6.991130 7.340771 6.665460 8.187046 5.817636 6.949315 5.840466 3.978974 3.029178 2.567324 1.520500 3.457512 2.856807 0.000000 4.811126 5.589703 6.210035 5.874909 7.024279 4.999152 6.447131 4.447724 3.494845 2.686094 2.155769 1.090625 2.446185 3.066906 2.095578 0.000000 5.463540 6.504924 7.209776 6.692278 8.146556 5.571803 7.235560 4.889480 4.039151 3.330243 2.116646 1.088725 2.365058 2.449274 2.099065 1.767580 0.000000 7.266284 8.145979 8.602954 8.037839 9.417928 7.172599 8.378149 6.924921 5.382157 4.432792 3.805255 2.429043 4.494180 4.088916 1.493568 2.690702 2.475561 0.000000 6.089524 6.810299 6.940760 6.306558 7.657216 5.742991 6.473352 6.104931 3.948997 2.990596 3.214940 2.489624 4.144174 3.700975 1.496113 2.573445 3.376637 2.421030 0.000000 6.543040 7.609170 7.853476 6.960711 8.757880 6.064555 7.094592 6.354208 4.228276 3.427007 2.932419 2.489067 3.924065 2.645176 1.490814 3.386179 2.804606 2.430520 2.437912 0.000000 7.204517 7.956585 8.481976 8.081911 9.235109 7.272434 8.509572 6.843970 5.581651 4.637675 4.082607 2.603800 4.609426 4.604034 2.108842 2.410720 2.692761 1.086302 2.665608 3.370417 0.000000 8.107210 8.959531 9.301662 8.678913 10.079655 7.901215 8.913156 7.850021 6.060348 5.093823 4.641132 3.377740 5.438877 4.833241 2.108036 3.637648 3.514270 1.086161 2.600600 2.670599 1.781335 0.000000 7.554791 8.532491 9.095082 8.507439 9.971480 7.511790 8.894968 7.084333 5.770863 4.890118 3.981906 2.669196 4.543163 4.086541 2.111709 3.124612 2.258596 1.085943 3.366406 2.629415 1.782018 1.782744 0.000000 7.109626 7.816801 7.854190 7.164508 8.530669 6.671719 7.216090 7.160886 4.871126 3.944646 4.174562 3.416773 5.154034 4.494604 2.102341 3.569580 4.167700 2.620087 1.086356 2.639653 3.006691 2.327874 3.595185 0.000000 6.072167 6.637899 6.842038 6.413026 7.480431 5.920569 6.688201 6.069884 4.265776 3.332428 3.582274 2.690546 4.317675 4.300469 2.108581 2.312557 3.563436 2.628890 1.086142 3.374603 2.408169 2.915863 3.637711 1.779602 0.000000 5.421704 6.133085 6.119525 5.386227 6.837929 4.912691 5.465130 5.586271 3.156422 2.286141 2.922895 2.739566 3.893413 3.382729 2.117799 2.905995 3.755289 3.368023 1.083377 2.674653 3.650761 3.600095 4.197718 1.782686 1.783322 0.000000 5.976476 7.050891 7.165524 6.163721 8.072675 5.325352 6.200667 5.919339 3.535475 2.862966 2.672135 2.785410 3.729063 2.256283 2.114755 3.679409 3.310256 3.373680 2.629197 1.085541 4.196262 3.624570 3.651827 2.930231 3.634453 2.404086 0.000000 6.758574 7.919307 8.295143 7.409361 9.258054 6.367308 7.619177 6.419822 4.628711 3.925079 3.069894 2.660219 3.880274 2.556870 2.111355 3.678723 2.553633 2.698334 3.379885 1.086297 3.663359 3.093690 2.437900 3.645940 4.195586 3.647721 1.785360 0.000000 7.525146 8.542150 8.699969 7.784617 9.558466 6.986248 7.824267 7.391243 5.136984 4.317471 3.982558 3.413958 4.991424 3.709401 2.099697 4.180539 3.706289 2.592557 2.679635 1.086120 3.604829 2.368044 2.877840 2.418748 3.649488 3.058752 1.775177 1.780697 0.000000 4.319771 3.885949 4.587757 5.303562 4.822584 5.175298 6.148167 4.339851 5.102547 5.007840 5.392442 5.385903 5.010058 6.462194 6.352191 4.468528 5.975496 6.929387 5.984711 7.588651 6.255202 7.705744 7.481633 6.933682 5.229143 5.839479 7.501957 8.011718 8.347760 0.000000 4.504118 4.397717 5.373470 5.943569 5.803974 5.484517 6.863441 4.170108 5.230116 5.045495 5.037110 4.859767 4.498159 6.083048 5.994426 3.935956 5.212911 6.392632 5.952551 7.260187 5.677359 7.280076 6.774744 6.940586 5.217223 5.978999 7.321335 7.512383 8.072820 1.446825 0.000000 5.042622 4.687123 5.068282 5.605615 5.241876 5.605376 6.264474 5.205753 5.203493 4.927816 5.493861 5.291114 5.395518 6.576157 5.937883 4.321953 6.026363 6.463505 5.283371 7.233048 5.758040 7.082236 7.185877 6.107550 4.421156 5.193374 7.177758 7.815967 7.844962 1.447196 2.468823 0.000000 3.567197 3.882034 4.982132 5.292024 5.660982 4.534128 6.236366 2.995932 4.187353 4.050020 3.797378 3.820666 3.097419 4.773626 5.163429 3.113833 4.081525 5.714456 5.398321 6.266665 5.196342 6.695218 5.951809 6.455225 4.894186 5.360102 6.285612 6.389733 7.185724 2.495218 1.517769 3.402562 0.000000 5.361214 5.356897 6.245983 6.709303 6.678222 6.221669 7.560518 5.007477 5.673643 5.305120 5.214006 4.717027 4.819851 6.269195 5.692843 3.692276 5.025931 5.863881 5.638783 7.066061 5.026806 6.702268 6.279185 6.548838 4.793246 5.851158 7.269906 7.339397 7.786562 2.060471 1.093535 2.487728 2.127270 0.000000 5.027223 4.802534 5.883564 6.595561 6.241471 6.146051 7.572641 4.610613 6.102949 6.001679 5.907330 5.768778 5.239511 6.908759 6.972687 4.886220 5.995567 7.300284 7.015008 8.217906 6.559377 8.218048 7.594414 8.003576 6.280737 7.052527 8.294957 8.389884 9.056689 2.093892 1.092528 3.292651 2.143222 1.753700 0.000000 4.718655 4.711276 4.977125 5.137010 5.360663 4.998117 5.672520 4.897457 4.169242 3.712571 4.355220 4.093574 4.506164 5.404072 4.554511 3.209148 4.961927 5.202991 3.795371 5.811239 4.629494 5.767943 6.000268 4.629818 2.989513 3.687913 5.744091 6.474289 6.382191 2.484157 3.084896 1.513999 3.405329 2.978266 4.129516 0.000000 5.325617 4.751048 4.885923 5.532797 4.848155 5.796304 6.098643 5.677340 5.597789 5.427820 6.194607 6.131986 6.141376 7.245722 6.690628 5.226106 6.943964 7.310007 5.871788 7.912693 6.654771 7.853466 8.090859 6.629928 5.059577 5.651505 7.753947 8.570795 8.485579 2.056796 3.363586 1.087963 4.294093 3.513891 4.051802 2.140150 0.000000 6.032817 5.717215 6.155513 6.689730 6.307415 6.630832 7.340827 6.087863 6.095982 5.708294 6.131211 5.682021 6.049439 7.219500 6.235462 4.633961 6.324699 6.516548 5.602253 7.626696 5.679046 7.089559 7.242002 6.339215 4.619742 5.705826 7.710760 8.193615 8.164215 2.090234 2.714506 1.095606 3.870509 2.328897 3.402859 2.127282 1.760835 0.000000 4.657721 5.174476 6.306559 6.482176 7.043101 5.550417 7.395872 3.882396 4.943005 4.649166 3.978493 3.650889 3.261843 4.832261 5.016086 3.026268 3.538312 5.261301 5.570149 6.119975 4.713666 6.303722 5.287251 6.570065 5.096779 5.759276 6.351489 6.054524 7.020815 3.672235 2.375751 4.417040 1.423679 2.464041 2.729071 4.292608 5.420934 4.617687 0.000000 2.998524 3.269680 4.526782 4.933259 5.224630 4.155100 5.954752 2.319160 4.237403 4.345397 4.122040 4.478596 3.243235 4.987303 5.898406 3.951801 4.696267 6.575650 6.176668 6.846555 6.155405 7.574875 6.742216 7.256085 5.779226 5.999202 6.745658 6.903955 7.828897 2.902406 2.156535 4.051994 1.093080 3.028027 2.404950 4.174640 4.783271 4.648123 2.077840 0.000000 3.108438 3.590350 4.495410 4.593990 5.249379 3.826071 5.450369 2.721917 3.207063 2.992921 2.913925 3.041761 2.414504 3.956516 4.316341 2.375119 3.542036 5.063766 4.441759 5.386318 4.656678 5.995877 5.411604 5.516116 4.021609 4.307469 5.321953 5.623287 6.297148 2.640713 2.155976 3.180145 1.099178 2.589404 3.044971 2.746911 4.025433 3.808561 2.087652 1.765494 0.000000 3.696573 3.724370 3.773777 3.780067 4.240139 3.755110 4.261413 4.109676 3.082966 2.850861 3.837154 4.060285 4.026678 4.804946 4.583741 3.456724 5.033947 5.582632 3.815952 5.577551 5.256690 6.154991 6.336584 4.704366 3.361150 3.315712 5.251892 6.263414 6.229834 2.935230 3.676840 2.404308 3.598205 3.925935 4.687615 1.417365 2.642667 3.332720 4.691272 4.078887 2.718582 0.000000 5.674142 5.660077 5.753084 5.828156 6.054796 5.793982 6.208952 5.913010 4.818268 4.258201 4.970831 4.546056 5.304406 5.955474 4.655301 3.709617 5.452051 5.188262 3.627918 5.908449 4.607467 5.560705 6.109925 4.252942 2.742123 3.618999 5.888837 6.688300 6.304868 3.406112 4.041598 2.136318 4.443098 3.743466 5.055443 1.098153 2.478351 2.399778 5.196527 5.258971 3.770071 2.074272 0.000000 4.786571 5.020477 5.495663 5.548311 6.028950 5.134757 6.148453 4.735288 4.077168 3.475152 3.772610 3.251578 3.896556 4.836425 3.822980 2.258364 4.016148 4.330779 3.350548 5.180358 3.695852 5.006376 5.051179 4.258460 2.506407 3.470142 5.270021 5.736127 5.796315 2.755948 2.800284 2.153320 2.875065 2.494926 3.878848 1.096654 3.051371 2.477510 3.471830 3.811650 2.229090 2.077183 1.759157 0.000000 4.497465 5.211333 6.374842 6.422556 7.204658 5.345409 7.329513 3.589021 4.757232 4.533811 3.658592 3.513015 2.809976 4.357724 4.970256 3.169995 3.228054 5.293916 5.720180 5.886900 4.920792 6.371369 5.167639 6.724157 5.419811 5.857945 6.089328 5.680903 6.849331 4.409973 3.203284 5.189413 1.950073 3.408239 3.504932 4.920084 6.155556 5.489621 0.963010 2.235830 2.418591 5.109024 5.836069 4.092460 0.000000 3.376294 3.753765 3.889701 3.606567 4.558879 3.292278 4.077103 3.690594 2.244487 1.889675 2.897383 3.238144 3.196091 3.840622 3.806347 2.813781 4.240514 4.937403 3.202945 4.705214 4.753793 5.554477 5.628290 4.170341 2.957883 2.628924 4.344407 5.355387 5.425710 3.496303 3.920382 3.157298 3.464162 4.156831 4.953182 1.969367 3.563607 4.007657 4.412045 3.936246 2.423407 0.973433 2.601423 2.154228 4.677307 0.000000 3.874033 3.059976 3.723055 4.713730 3.783944 4.806099 5.599727 4.084150 5.236128 5.396816 5.922640 6.231517 5.448404 6.921601 7.268063 5.447328 6.847034 8.020391 6.882955 8.366240 7.445383 8.809237 8.547349 7.854467 6.248633 6.548718 8.123907 8.780051 9.180493 1.394122 2.468083 2.478076 3.169884 3.341652 2.726587 3.448323 2.531686 3.268590 4.503826 3.092319 3.322135 3.387021 4.359661 3.901947 5.078631 3.976639 0.000000 4.288218 3.261762 3.455260 4.541846 3.199252 4.984542 5.273927 4.769587 5.538579 5.756365 6.528751 6.914449 6.196325 7.499234 7.793946 6.163523 7.654184 8.636789 7.197540 8.838591 8.100889 9.330346 9.265367 8.096545 6.587002 6.750470 8.498470 9.365408 9.588850 2.279575 3.601752 2.755995 4.286529 4.337481 3.928640 3.697564 2.286560 3.611216 5.654017 4.224114 4.221766 3.441763 4.414652 4.433301 6.211798 4.196605 1.256566 0.000000 3.651379 2.842572 3.826958 4.873967 3.979562 4.804735 5.869846 3.675117 5.491476 5.775580 6.109263 6.546141 5.433727 7.034127 7.758415 5.854094 7.017120 8.516776 7.586995 8.780642 7.982017 9.395840 8.906359 8.615061 7.031220 7.246915 8.531065 9.057867 9.681362 2.267421 2.701002 3.603146 3.101477 3.750480 2.583385 4.452725 3.792058 4.303527 4.350397 2.626430 3.521997 4.292792 5.451160 4.696408 4.786017 4.682845 1.271703 2.242525 0.000000 2.107927 1.025448 2.142418 3.168527 2.551987 3.180200 4.199279 2.519202 4.334809 4.894286 5.405153 6.241620 4.777491 6.168828 7.429125 5.810860 6.803634 8.459192 7.264477 8.188624 8.149099 9.312890 8.835559 8.294624 6.955676 6.694841 7.731326 8.472610 9.127714 3.372789 3.874621 4.397709 3.598893 4.910406 4.096894 4.731515 4.474277 5.354172 4.920462 2.911777 3.579033 3.998299 5.729183 5.033427 5.066665 4.176965 2.366802 2.747526 1.894638 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;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5398,2.0637,-1.1738;-2.7309,1.7838,-.616;-2.8726,2.5976,.4735;-1.7401,3.3575,.5168;-3.7441,2.5565,1.1034;-.9033,3.0192,-.5201;-1.4754,4.1219,1.2297;-1.1732,1.549,-2.0472;.7566,2.248,-.1127;1.4315,1.5796,.1444;2.0791,1.1338,-1.0287;2.8162,-.152,-.7923;1.3571,.9192,-1.8257;2.7524,1.9037,-1.4206;3.948,-.1048,.222;2.1468,-.941,-.4474;3.2683,-.4705,-1.73;4.7621,-1.3437,.0405;3.4208,-.0944,1.6221;4.8201,1.0859,.0121;4.1104,-2.2061,.1487;5.5375,-1.3627,.8008;5.206,-1.3303,-.9505;4.2699,-.1111,2.2995;2.8126,-.9826,1.7668;2.8302,.8006,1.7763;4.2633,1.9861,.2531;5.1488,1.1058,-1.023;5.6766,.9979,.6742;-2.135,-1.9291,.3636;-1.4783,-2.4265,-.8259;-1.4547,-2.1301,1.625;-.7092,-1.378,-1.6086;-.7722,-3.2011,-.5141;-2.2031,-2.9098,-1.4852;-.1517,-1.3693,1.7508;-2.1339,-1.8236,2.4177;-1.2426,-3.1956,1.7667;.195,-2.0593,-2.4718;-1.3971,-.7551,-2.1862;-.1704,-.715,-.917;-.3926,.026,1.6892;.3204,-1.6354,2.7059;.5437,-1.6794,.9615;.5182,-1.4279,-3.1231;.2998,.4523,1.154;-3.2515,-1.1002,.2642;-3.75,-.6354,1.3199;-3.6887,-.8764,-.9088;-3.3213,.9816,-.8596; 0.3616572 0.1829292 0.1547356 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= 947 946 947 947 947 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.66391618920 -1107.66391619 1 1.103097448170e+03 -6.806395775686e+03 2.487521463534e+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. 15195 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 1.90D+02 3.78D+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= 3.94D+01 1.41D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 5.24D-01 5.78D-02. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 5.12D-03 4.60D-03. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 2.99D-05 3.13D-04. 149 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 8.65D-08 1.57D-05. 57 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 1.86D-10 8.15D-07. 3 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 2.95D-13 4.37D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 6.45D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.24D-15 Solved reduced A of dimension 962 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.530 -6.524 270.760 -10.593 10.780 282.233 330.405 -1.908 306.699 -14.357 19.267 327.689 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT60184.700S 2026-06-15T05:07:32.000 -18.97183 -18.96462 -18.95134 -18.89361 -18.89026 -14.30777 -14.21225 -14.16622 -14.15917 -10.13508 -10.10692 -10.10519 -10.09405 -10.09402 -10.09220 -10.08997 -10.08239 -10.08232 -10.06461 -10.06447 -10.05966 -10.05438 -1.00658 -0.99675 -0.99205 -0.98282 -0.98008 -0.97378 -0.90119 -0.86857 -0.83286 -0.74574 -0.71056 -0.70994 -0.70615 -0.70018 -0.67722 -0.63493 -0.58002 -0.57329 -0.57190 -0.56364 -0.54812 -0.51776 -0.50420 -0.49584 -0.48987 -0.47998 -0.47354 -0.47186 -0.46978 -0.42711 -0.42331 -0.41643 -0.41011 -0.40685 -0.40283 -0.39844 -0.39248 -0.39115 -0.38749 -0.38443 -0.37789 -0.36738 -0.36629 -0.36538 -0.36426 -0.36275 -0.36119 -0.35549 -0.35152 -0.34261 -0.33916 -0.31894 -0.31591 -0.30236 -0.28847 -0.26218 -0.25479 -0.25164 -0.24228 -0.23400 -0.22439 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22.55212 22.60063 22.61502 22.65032 22.67688 22.72578 22.79142 22.95018 22.99360 23.79143 32.44121 32.48140 32.71506 33.07433 44.06818 44.14772 44.16294 44.20893 44.26488 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 N C C C H H C H H O H H O H H H H C O O H 0.290054 -0.335158 0.003608 0.057008 0.135329 -0.708036 0.109408 0.167669 0.371063 -0.616520 0.113316 -0.142860 0.091409 0.092470 0.164390 0.146836 0.125584 -0.130730 -0.218353 -0.185915 0.127309 0.123436 0.124530 0.131619 0.133823 0.147976 0.134475 0.136180 0.128385 -0.315038 0.063622 0.066260 0.188891 0.078793 0.047959 0.127489 0.065534 0.059442 -0.637645 0.063841 -0.068812 -0.625350 0.037883 0.052579 0.368989 0.358441 0.704875 -0.804179 -0.822295 0.270417 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 30 31 32 33 36 39 42 47 48 49 C N C C N O C C N C C C N C C C C O O C O O 0.457723 -0.064741 0.138936 0.166416 -0.708036 -0.245456 0.297196 0.129559 0.164390 0.244546 0.195066 0.213124 -0.315038 0.190375 0.191236 0.183919 0.217951 -0.268656 -0.266909 0.704875 -0.804179 -0.822295 -0.00000 1.33595877e+01 1.58146252e-01 -1.24547556e+00 2.94529756e+02 -6.52403710e+00 2.70760268e+02 -1.05925875e+01 1.07796294e+01 2.82232623e+02 -11.2574 -0.0007 -0.0002 0.0007 7.7827 17.7083 29.4759 37.2710 41.1937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9613 36.6424 40.6438 46.6266 49.9035 53.8113 69.6418 80.5363 86.1396 90.6973 99.8436 109.1459 121.2671 124.8167 146.7724 163.1977 176.4865 186.7836 215.7542 233.7945 257.5118 274.7572 294.8853 300.2203 308.0521 317.9817 328.2294 340.4771 348.1520 379.9400 404.6782 416.7420 419.6505 442.3048 447.8712 458.7338 517.2982 564.3432 602.4435 640.5613 670.2064 683.6417 699.4384 720.6822 762.0967 785.4633 794.7605 837.9579 844.4062 856.0668 869.2053 879.9500 884.4444 887.6002 915.9872 950.4132 961.5923 963.0494 964.0157 1007.4615 1022.2556 1043.8883 1064.8017 1076.4395 1082.1293 1083.7469 1089.0042 1093.3638 1113.3914 1120.0934 1147.8931 1160.4758 1168.8479 1172.9663 1187.9684 1202.1645 1233.0158 1248.0242 1258.8035 1275.6309 1280.7288 1283.2390 1286.7946 1290.1590 1304.2926 1322.2242 1332.5994 1351.1433 1358.4549 1367.4774 1376.2492 1396.6086 1406.0261 1421.0393 1432.5266 1437.7781 1446.5032 1449.8614 1454.7578 1458.3724 1460.2292 1463.3981 1467.4728 1469.5117 1478.0076 1478.2185 1483.1411 1491.1934 1492.6168 1500.3331 1502.7521 1510.6457 1520.7951 1524.2911 1563.7875 1578.9924 2989.9408 3000.1859 3016.1912 3030.4836 3038.8850 3040.9661 3058.9099 3073.2775 3081.9353 3085.2318 3088.2688 3092.5271 3101.1019 3145.7870 3155.2242 3201.6957 3202.1396 3204.5303 3207.0229 3207.7764 3227.2789 3246.3391 3252.9830 3283.6495 3289.7442 3368.4226 3580.0728 3803.6535 3.2083 4.2118 5.1130 4.4679 5.7015 5.5297 5.2445 5.7148 4.2813 4.1478 6.6805 5.4942 4.5026 4.6230 6.8677 5.1198 6.0573 3.5888 1.9531 2.8301 1.4381 2.6043 1.4058 1.3750 2.1463 1.3794 1.9382 2.7433 1.6594 2.1992 3.1449 1.4809 2.2401 2.3673 2.4115 2.0579 2.4178 2.2316 3.2846 3.3607 5.1008 2.3334 1.3054 3.1009 1.2341 2.9096 1.4507 1.9159 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