Gaussian 16 GINC-C0303 OSASU81 Checkingoptimization ES64L-G16RevC.02 9-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 252.14209999999997 0 1 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4866,2.7094,-.1535;-.6772,2.0618,-.9998;-.9252,1.917,-2.0448;.4639,1.5863,-.4677;.3769,1.9683,.8453;1.1571,1.7315,1.5564;-.8058,2.6472,1.0331;-1.198,3.0959,1.9358;3.608,1.0137,-.5665;3.8154,-.3538,-.1105;4.0436,1.1307,-1.4746;5.2571,-.5569,.2797;3.5428,-1.1201,-.85;3.1809,-.5312,.7618;5.9082,-.3276,-.5746;5.4243,-1.9061,.6923;5.5263,.1382,1.0844;6.347,-2.0289,.9371;.6341,-.2312,-.6382;.4683,-1.2063,-.657;-.9098,-1.3705,-.9015;-1.6818,-.9163,.3225;-1.077,-2.4299,-1.103;-1.2216,-.8132,-1.7917;-3.1875,-.9764,.2021;-1.4227,-1.5338,1.1819;-1.4432,.1214,.5595;-3.7636,-.485,1.4895;-3.6719,-.0942,-.9019;-3.6477,-2.3748,-.0319;-3.4102,-1.1212,2.2958;-4.8469,-.5276,1.4232;-3.4355,.539,1.6467;-3.3405,-.4927,-1.8552;-4.7576,-.0781,-.8706;-3.2698,.9049,-.7453;-3.2579,-3.007,.7609;-3.2896,-2.7163,-.9976;-4.7338,-2.3849,-.0202;4.1592,1.9736,.4008;3.6071,2.1251,1.5214;5.1833,2.6439,.1082;2.6256,1.1771,-.6574; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1730265/Gau-2081157.inp" -scrdir="/tmp/slurmtmp.1730265/" 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 14 12 1 14 12 1 12 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 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 (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 1 1 2 2 4 4 4 5 5 7 9 9 9 9 10 10 10 12 12 12 16 19 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 19 43 6 7 8 10 11 40 43 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3382 1.3694 1.0838 1.3459 1.3702 1.8333 2.2082 1.0818 1.3765 1.0817 1.4564 1.014 1.47 1.0 1.5074 1.0993 1.0931 1.0984 1.4207 1.0968 0.9625 0.9892 1.4092 1.5167 1.0913 1.0956 1.5117 1.0896 1.0908 1.4935 1.4939 1.4907 1.0862 1.0861 1.0868 1.0851 1.0863 1.0883 1.0863 1.0851 1.0862 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 1 1 3 2 2 2 5 5 19 4 4 6 1 1 5 10 10 10 11 11 40 9 9 9 12 12 13 10 10 10 15 15 16 12 4 19 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 9 9 41 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 19 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 7 3 4 4 5 19 43 19 43 43 6 7 7 5 8 8 11 40 43 40 43 43 12 13 14 13 14 14 15 16 17 16 17 17 18 20 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 103.0179 122.4106 115.7092 121.8767 103.0897 113.0887 149.4835 111.8006 101.3138 73.591 121.5361 108.8306 129.6332 109.3525 121.5973 129.0475 109.1222 110.7157 108.7694 110.6614 108.7698 108.7563 110.1035 114.1188 108.6361 108.5065 109.0713 106.2482 109.7239 108.3988 109.8295 110.7536 107.0344 111.0945 107.9298 164.4435 106.3802 108.8377 107.1621 111.1 111.2093 111.009 107.4615 115.5239 110.2296 110.4206 106.0874 105.8393 108.4054 107.6081 110.9941 110.9286 108.524 108.9581 109.7505 108.7666 108.616 108.5599 110.2884 110.2577 110.3006 109.4722 108.1491 108.4225 109.6318 110.5342 110.5812 108.7013 109.4519 108.3976 110.3646 110.2187 109.6694 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 4 4 43 43 9 9 41 41 -1 -2 170.3779 estimate D2E/DX2|estimate D2E/DX2 176.3448 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 7 7 2 2 1 1 1 3 3 3 2 2 19 19 43 43 2 2 2 5 5 5 19 19 19 2 5 43 4 4 6 6 11 11 11 40 40 40 43 43 43 10 10 11 11 43 43 9 9 9 13 13 13 14 14 14 10 15 17 4 19 19 19 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 19 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 19 19 19 7 7 7 7 10 10 10 10 10 10 10 10 10 40 40 40 40 40 40 12 12 12 12 12 12 12 12 12 16 16 16 20 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 3 4 5 8 5 19 43 5 19 43 6 7 6 7 6 7 10 11 40 10 11 40 10 11 40 20 20 20 1 8 1 8 12 13 14 12 13 14 12 13 14 41 42 41 42 41 42 15 16 17 15 16 17 15 16 17 18 18 18 21 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 179.3715 0.043 0.0266 179.4797 -0.0926 120.8118 -142.3838 -179.425 -58.5206 38.2838 179.9792 0.1026 58.2011 -121.6756 -18.4868 161.6366 -134.5814 -12.6562 108.3285 85.654 -152.4208 -31.4361 -24.7934 97.1317 -141.8835 -43.4571 72.3711 168.2528 -0.0842 -179.4844 -179.9477 0.6521 71.8656 -50.4246 -168.7522 -50.1659 -172.4561 69.2162 -169.6114 68.0984 -50.2293 -69.7609 110.2392 169.1137 -10.8863 49.6925 -130.3075 -57.7937 -178.856 59.6001 67.7544 -53.308 -174.8518 -176.9105 62.0272 -59.5167 179.8277 59.4037 -59.4092 26.268 -69.613 170.0275 52.9122 177.6437 -62.143 57.6098 -64.5283 55.685 175.4378 55.0635 175.2768 -64.9703 -179.5752 -60.9675 61.3274 57.979 176.5867 -61.1184 -57.0702 61.5375 -176.1677 -59.5631 -179.6217 60.4256 -179.7459 60.1954 -59.7572 60.7867 -59.2719 -179.2246 67.3394 -173.2599 -53.3188 -174.6071 -55.2064 64.7347 -55.6374 63.7633 -176.2956 55.0447 -65.5646 174.8538 -63.2377 176.153 56.5714 178.0602 57.4509 -62.1308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 828 A 733 A 1161 828 1550.2507526054 43 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 92 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00035 0.00164 0.00246 0.00304 0.00320 0.00451 0.00465 0.00502 0.00633 0.00665 0.00978 0.01351 0.01774 0.02111 0.02227 0.02304 0.02392 0.02688 0.03297 0.03431 0.03704 0.03850 0.03910 0.04228 0.04597 0.04739 0.04986 0.05008 0.05429 0.05655 0.05798 0.05871 0.05954 0.05960 0.06019 0.06065 0.06121 0.06131 0.06250 0.06410 0.06436 0.06725 0.07357 0.07539 0.08680 0.09122 0.10012 0.10662 0.11110 0.11457 0.11775 0.12436 0.13175 0.13384 0.14138 0.14873 0.15282 0.15596 0.15770 0.15942 0.15973 0.16028 0.16100 0.16121 0.16237 0.16322 0.16429 0.16874 0.17138 0.17629 0.18322 0.19314 0.19875 0.21584 0.23330 0.23924 0.24661 0.27187 0.28659 0.29690 0.31383 0.31770 0.33162 0.33641 0.33830 0.34050 0.34088 0.34231 0.34428 0.34661 0.34677 0.34859 0.35051 0.35140 0.35190 0.35225 0.35307 0.35347 0.35362 0.35506 0.35574 0.35609 0.35797 0.36026 0.36050 0.36643 0.37855 0.42050 0.43797 0.44172 0.44789 0.45387 0.46084 0.48904 0.50281 0.52783 0.53962 0.55284 0.56254 0.80578 0.88560 1.05015 -1.52913840e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.52248 2.58946 2.04697 2.54683 2.59287 3.63935 3.32671 2.04329 2.59738 2.04332 2.78021 1.92319 3.02001 2.00169 2.84804 2.06107 2.05747 2.07429 2.67236 2.07345 1.81950 1.85491 2.66655 2.86483 2.06161 2.07020 2.85658 2.05881 2.06158 2.82207 2.82373 2.81843 2.05261 2.05264 2.05373 2.05053 2.05254 2.05668 2.05285 2.05074 2.05232 2.30793 2.31143 1.80252 2.14316 2.01270 2.12730 1.80536 1.92267 2.33543 1.90247 2.02341 1.39209 2.11941 1.89350 2.27026 1.91069 2.12219 2.25030 1.94216 2.01809 1.91386 1.87910 1.88043 1.82226 1.93402 1.89498 1.87675 1.93377 1.93515 1.88735 1.91679 1.87174 1.91845 1.94262 1.87267 1.94197 1.88222 2.89275 1.86033 1.89264 1.86726 1.94008 1.94536 1.94011 1.87750 2.02204 1.92265 1.92403 1.85132 1.84749 1.89045 1.87640 1.93803 1.93459 1.89377 1.90306 1.91681 1.89690 1.89609 1.89441 1.92538 1.92465 1.92565 1.90983 1.88812 1.89078 1.91327 1.93067 1.93045 1.89749 1.90911 1.89241 1.92584 1.92398 1.91455 1.96398 1.94563 2.37297 2.98613 3.23415 3.13736 0.00370 -0.00131 3.13794 -0.00449 2.02679 -2.59567 -3.13823 -1.10695 0.55378 3.14093 0.00331 1.09543 -2.04220 -0.43378 2.71178 -1.13057 1.05638 3.01578 2.60770 -1.48853 0.47087 0.75428 2.94123 -1.38255 -0.56535 1.40423 -2.88811 -0.00131 -3.14034 -3.13848 0.00569 0.95861 -1.16895 3.07607 -1.19214 2.96349 0.92532 3.03730 0.90974 -1.12843 -0.68021 2.49238 -2.86380 0.30878 1.42396 -1.68664 -1.02437 -3.13765 1.03208 1.08031 -1.03297 3.13676 -3.10705 1.06285 -1.05060 -3.11325 1.07303 -1.01470 0.26080 -1.18442 2.99846 0.95334 3.11415 -1.06812 1.01721 -1.11803 0.98289 3.06822 0.97641 3.07732 -1.12054 -3.10848 -1.03937 1.09629 1.03565 3.10476 -1.04277 -0.97054 1.09857 -3.04896 -1.03354 -3.12893 1.05999 -3.13094 1.05686 -1.03741 1.06496 -1.03043 -3.12469 1.18369 -3.01590 -0.92256 -3.04089 -0.95730 1.13604 -0.96224 1.12135 -3.06850 0.97060 -1.13343 3.06250 -1.09168 3.08747 1.00022 3.11856 1.01453 -1.07273 -0.00000 0.00000 0.00000 -0.00000 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-0.00033 -0.00002 -0.00013 -0.00034 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00008 0.00016 0.00014 -0.00011 -0.00004 -0.00005 0.00007 0.00015 0.00014 0.00022 0.00019 0.00055 -0.00000 -0.00005 -0.00000 -0.00005 -0.00009 -0.00018 -0.00019 -0.00022 -0.00030 -0.00031 -0.00012 -0.00020 -0.00022 -0.00003 0.00002 -0.00011 -0.00006 -0.00005 0.00000 -0.00030 -0.00031 -0.00027 -0.00022 -0.00024 -0.00019 -0.00024 -0.00025 -0.00021 -0.00006 -0.00012 -0.00013 -0.00007 -0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00003 0.00002 0.00005 0.00001 0.00003 0.00006 0.00002 -0.00004 -0.00002 -0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00009 -0.00010 -0.00008 -0.00008 -0.00009 -0.00008 -0.00011 -0.00012 -0.00011 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00012 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00008 -0.00028 -0.00013 0.00037 -0.00011 0.00003 -0.00000 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00005 0.00010 -0.00005 -0.00009 0.00002 0.00003 -0.00002 0.00004 -0.00008 0.00001 0.00006 -0.00004 -0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00010 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00005 -0.00003 -0.00010 0.00021 0.00002 0.00001 -0.00000 0.00004 -0.00001 -0.00012 -0.00033 -0.00002 -0.00013 -0.00034 0.00001 0.00001 -0.00003 -0.00003 0.00005 0.00005 0.00004 0.00011 0.00011 -0.00015 -0.00008 -0.00009 0.00004 0.00011 0.00010 0.00024 0.00021 0.00057 -0.00000 -0.00005 -0.00000 -0.00005 -0.00011 -0.00019 -0.00020 -0.00023 -0.00032 -0.00033 -0.00014 -0.00022 -0.00023 -0.00004 0.00001 -0.00011 -0.00006 -0.00005 -0.00000 -0.00031 -0.00032 -0.00028 -0.00023 -0.00024 -0.00020 -0.00024 -0.00026 -0.00021 -0.00005 -0.00010 -0.00012 -0.00008 -0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00002 0.00002 0.00005 0.00001 0.00002 0.00005 0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00008 -0.00012 -0.00012 -0.00011 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 2.52248 2.58947 2.04698 2.54683 2.59289 3.63946 3.32675 2.04329 2.59737 2.04332 2.78020 1.92319 3.01999 2.00174 2.84805 2.06107 2.05748 2.07428 2.67237 2.07346 1.81949 1.85491 2.66657 2.86484 2.06160 2.07020 2.85656 2.05880 2.06158 2.82205 2.82375 2.81844 2.05260 2.05264 2.05373 2.05053 2.05254 2.05668 2.05285 2.05074 2.05233 2.30795 2.31142 1.80251 2.14317 2.01271 2.12728 1.80535 1.92275 2.33515 1.90234 2.02378 1.39198 2.11944 1.89350 2.27023 1.91070 2.12219 2.25030 1.94216 2.01807 1.91391 1.87920 1.88038 1.82216 1.93404 1.89501 1.87673 1.93382 1.93508 1.88735 1.91685 1.87170 1.91841 1.94263 1.87268 1.94197 1.88223 2.89265 1.86033 1.89263 1.86725 1.94009 1.94536 1.94012 1.87750 2.02207 1.92262 1.92401 1.85134 1.84749 1.89044 1.87639 1.93802 1.93458 1.89379 1.90304 1.91684 1.89691 1.89609 1.89442 1.92538 1.92465 1.92564 1.90984 1.88813 1.89076 1.91328 1.93067 1.93043 1.89748 1.90912 1.89242 1.92586 1.92397 1.91454 1.96397 1.94568 2.37294 2.98602 3.23437 3.13738 0.00370 -0.00131 3.13798 -0.00449 2.02667 -2.59600 -3.13825 -1.10709 0.55343 3.14094 0.00332 1.09540 -2.04222 -0.43373 2.71183 -1.13053 1.05649 3.01589 2.60755 -1.48861 0.47078 0.75432 2.94134 -1.38245 -0.56511 1.40444 -2.88754 -0.00132 -3.14038 -3.13848 0.00564 0.95850 -1.16914 3.07587 -1.19237 2.96317 0.92499 3.03716 0.90952 -1.12866 -0.68024 2.49240 -2.86392 0.30872 1.42390 -1.68664 -1.02468 -3.13798 1.03180 1.08009 -1.03321 3.13656 -3.10729 1.06259 -1.05082 -3.11330 1.07293 -1.01482 0.26072 -1.18444 2.99845 0.95333 3.11418 -1.06806 1.01723 -1.11801 0.98294 3.06823 0.97643 3.07738 -1.12052 -3.10852 -1.03939 1.09628 1.03560 3.10473 -1.04278 -0.97059 1.09854 -3.04898 -1.03363 -3.12903 1.05990 -3.13102 1.05677 -1.03749 1.06485 -1.03055 -3.12480 1.18363 -3.01594 -0.92263 -3.04095 -0.95734 1.13597 -0.96230 1.12132 -3.06856 0.97061 -1.13343 3.06249 -1.09165 3.08749 1.00023 3.11856 1.01452 -1.07274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001516 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.697697e-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 1 1 2 2 4 4 4 5 5 7 9 9 9 9 10 10 10 12 12 12 16 19 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 19 43 6 7 8 10 11 40 43 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3348 1.3703 1.0832 1.3477 1.3721 1.9259 1.7604 1.0813 1.3745 1.0813 1.4712 1.0177 1.5981 1.0593 1.5071 1.0907 1.0888 1.0977 1.4142 1.0972 0.9628 0.9816 1.4111 1.516 1.091 1.0955 1.5116 1.0895 1.0909 1.4934 1.4943 1.4914 1.0862 1.0862 1.0868 1.0851 1.0862 1.0883 1.0863 1.0852 1.086 1.2213 1.2232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 5 5 19 4 4 6 1 1 5 10 10 10 11 11 40 9 9 9 12 12 13 10 10 10 15 15 16 12 4 19 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 9 9 41 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 19 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 7 3 4 4 5 19 43 19 43 43 6 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 4 43 9 41 -1 171.0924 -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 7 7 2 2 1 1 1 3 3 3 2 2 19 19 43 43 2 2 2 5 5 5 19 19 19 2 5 43 4 4 6 6 11 11 11 40 40 40 43 43 43 10 10 11 11 43 43 9 9 9 13 13 13 14 14 14 10 15 17 4 19 19 19 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 19 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 19 19 19 7 7 7 7 10 10 10 10 10 10 10 10 10 40 40 40 40 40 40 12 12 12 12 12 12 12 12 12 16 16 16 20 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 4 5 8 5 19 43 5 19 43 6 7 6 7 6 7 10 11 40 10 11 40 10 11 40 20 20 20 1 8 1 8 12 13 14 12 13 14 12 13 14 41 42 41 42 41 42 15 16 17 15 16 17 15 16 17 18 18 18 21 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 179.7575 0.2118 -0.0749 179.7907 -0.257 116.1266 -148.7207 -179.8072 -63.4236 31.729 179.9622 0.1897 62.7633 -117.0092 -24.8537 155.3738 -64.777 60.5261 172.7916 149.4102 -85.2867 26.9788 43.2171 168.5201 -79.2143 -32.3924 80.4565 -165.4766 -0.0752 -179.9279 -179.8215 0.3257 54.9243 -66.9758 176.2461 -68.3047 169.7952 53.0171 174.0242 52.1241 -64.654 -38.9729 142.803 -164.0839 17.6919 81.5866 -96.6375 -58.6921 -179.7743 59.1336 61.8973 -59.1849 179.723 -178.0209 60.8969 -60.1952 -178.3762 61.4803 -58.1382 14.9428 -67.8622 171.7993 54.6226 178.4275 -61.1987 58.2816 -64.0581 56.3157 175.796 55.9439 176.3177 -64.202 -178.1027 -59.5513 62.8127 59.3381 177.8895 -59.7465 -55.6081 62.9433 -174.6927 -59.2177 -179.2746 60.7327 -179.3896 60.5535 -59.4392 61.0179 -59.039 -179.0317 67.8206 -172.7982 -52.8589 -174.2303 -54.8491 65.0902 -55.1323 64.2489 -175.8118 55.6114 -64.9405 175.4684 -62.5488 176.8993 57.3082 178.6803 58.1284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4866,2.7094,-.1534;-.6772,2.0618,-.9998;-.9252,1.917,-2.0448;.4639,1.5863,-.4677;.3769,1.9683,.8453;1.1571,1.7315,1.5564;-.8058,2.6472,1.0331;-1.198,3.0959,1.9358;3.608,1.0137,-.5665;3.8153,-.3538,-.1105;4.0436,1.1307,-1.4746;5.2571,-.5569,.2797;3.5428,-1.1201,-.85;3.1809,-.5312,.7618;5.9082,-.3276,-.5747;5.4243,-1.9061,.6923;5.5263,.1382,1.0844;6.347,-2.0289,.9371;.634,-.2312,-.6382;.4683,-1.2063,-.657;-.9098,-1.3705,-.9015;-1.6818,-.9163,.3225;-1.077,-2.4299,-1.103;-1.2216,-.8132,-1.7917;-3.1875,-.9763,.2021;-1.4227,-1.5338,1.1819;-1.4432,.1214,.5595;-3.7636,-.485,1.4895;-3.6719,-.0942,-.9019;-3.6477,-2.3748,-.0319;-3.4102,-1.1212,2.2958;-4.8469,-.5276,1.4233;-3.4355,.539,1.6468;-3.3405,-.4927,-1.8552;-4.7576,-.0781,-.8706;-3.2698,.9049,-.7453;-3.2579,-3.007,.7609;-3.2896,-2.7163,-.9976;-4.7338,-2.3849,-.0202;4.1592,1.9736,.4008;3.6071,2.1251,1.5214;5.1833,2.6439,.1082;2.6256,1.1771,-.6574; 0.000000 1.338202 0.000000 2.126041 1.083779 0.000000 2.272596 1.345855 2.127549 0.000000 2.240405 2.127000 3.170323 1.370222 0.000000 3.296800 3.163474 4.164032 2.144424 1.081844 0.000000 1.369402 2.119346 3.165533 2.233816 1.376530 2.228237 0.000000 2.144212 3.155655 4.160427 3.289043 2.222842 2.748078 1.081724 0.000000 5.385208 4.432667 4.852971 3.197270 3.652978 3.320988 4.970692 5.804685 0.000000 6.123366 5.177701 5.601024 3.888892 4.257771 3.767440 5.627461 6.420411 1.456438 0.000000 5.900941 4.835114 5.062914 3.746424 4.419121 4.228536 5.666106 6.554974 1.013995 2.029031 0.000000 7.505601 6.611389 7.053050 5.303444 5.523859 4.865921 6.898709 7.599627 2.429552 1.507410 2.720013 0.000000 6.359631 5.287239 5.533088 4.117043 4.736582 4.428810 6.053791 6.928985 2.153627 1.099286 2.389039 2.129007 0.000000 5.755348 4.971002 5.543529 3.657443 3.757187 3.137979 5.105751 5.805915 2.081729 1.093108 2.916841 2.131658 1.753781 0.000000 8.005265 7.018363 7.341400 5.771894 6.154926 5.599558 7.517436 8.277775 2.662802 2.143902 2.532492 1.098389 2.509842 3.044018 0.000000 8.353316 7.472255 7.900907 6.176330 6.364747 5.673420 7.724090 8.391714 3.661809 2.375419 3.977937 1.420714 2.556668 2.632126 2.081060 0.000000 7.571207 6.821009 7.387674 5.489338 5.470108 4.674520 6.811154 7.395167 2.678019 2.144073 3.119594 1.096832 3.042955 2.460287 1.765035 2.084021 0.000000 9.219840 8.356061 8.794738 7.046495 7.185234 6.438882 8.546135 9.175390 4.361272 3.211314 4.594049 1.945953 3.447222 3.506877 2.317820 0.962488 2.321980 0.000000 3.657708 2.666009 3.004114 1.833326 2.665415 2.990298 3.626428 4.588164 3.224788 3.227101 3.765611 4.724585 3.048910 2.921678 5.275454 5.246139 5.199750 6.192828 0.000000 4.405374 3.479894 3.690933 2.798933 3.513240 3.742172 4.396414 5.292237 3.846303 3.496833 4.348913 4.922593 3.081710 3.134721 5.511026 5.183819 5.515669 6.146268 0.989245 0.000000 4.187791 3.441565 3.480727 3.289040 3.981730 4.464903 4.460378 5.299243 5.119278 4.897554 5.578638 6.331515 4.459881 4.494900 6.905047 6.553423 6.902336 7.514948 1.936695 1.409220 0.000000 3.661957 3.409754 3.768820 3.389887 3.582218 4.073395 3.737736 4.351398 5.700626 5.542787 6.340398 6.948382 5.358406 4.897638 7.665510 7.184229 7.324519 8.128789 2.599113 2.380430 1.516676 0.000000 5.242272 4.510618 4.450372 4.348311 5.025316 5.420421 5.514810 6.307427 5.839168 5.406527 6.248007 6.748480 4.808543 5.021182 7.313868 6.764976 7.415072 7.709676 2.824580 2.020984 1.091285 2.165359 0.000000 3.893939 3.031374 2.757929 3.217403 4.152824 4.831538 4.486287 5.401511 5.306966 5.329960 5.621599 6.806678 4.866244 5.097225 7.249254 7.178632 7.396680 8.136838 2.261170 2.073161 1.095639 2.166157 1.763200 0.000000 4.074806 4.120280 4.305621 4.510982 4.667934 5.295470 4.415108 4.852530 7.122529 7.037452 7.716310 8.455454 6.813584 6.408429 9.151909 8.675740 8.828975 9.620569 3.983211 3.762489 2.561546 1.511731 2.875860 2.804834 0.000000 4.448810 4.271294 4.750546 4.001964 3.951774 4.178246 4.228884 4.696082 5.903827 5.522696 6.636150 6.810952 5.381099 4.730206 7.634366 6.874598 7.147971 7.789320 3.039747 2.658010 2.151815 1.089574 2.478619 3.066346 2.094125 0.000000 2.684722 2.604449 3.205447 2.614992 2.608724 3.216789 2.647674 3.286654 5.251546 5.322329 5.938185 6.740411 5.328062 4.674281 7.451961 7.161772 6.989226 8.090340 2.423579 2.626108 2.155153 1.090823 3.067106 2.539856 2.091744 1.768501 0.000000 4.252975 4.712571 5.130012 5.098293 4.855617 5.397226 4.332151 4.427677 7.798286 7.747083 8.505843 9.101768 7.698023 6.982624 9.890879 9.331244 9.319524 10.242673 4.891883 4.799641 3.826865 2.425231 4.209665 4.163623 1.493474 2.583449 2.572295 0.000000 3.632520 3.691313 3.590967 4.485215 4.868135 5.717931 4.412876 4.934461 7.371293 7.533388 7.833093 9.018724 7.287404 7.065307 9.588521 9.410870 9.412995 10.368337 4.316144 4.293930 3.042726 2.476940 3.497037 2.704187 1.493886 3.387263 2.673746 2.424829 0.000000 5.525773 5.426269 5.466617 5.725887 5.985752 6.516908 5.867809 6.308854 8.025777 7.732239 8.574808 9.093847 7.344824 7.117442 9.787817 9.112907 9.577187 10.047493 4.826612 4.324110 3.043197 2.473375 2.785453 3.379612 1.490731 2.670398 3.382387 2.428854 2.441123 0.000000 4.936821 5.334931 5.852062 5.475055 5.098113 5.435475 4.751647 4.775705 7.874374 7.654266 8.651434 8.916615 7.631531 6.792908 9.782777 9.013094 9.105710 9.893072 5.075080 4.875371 4.066545 2.631248 4.325337 4.646811 2.110445 2.315395 2.903079 1.086171 3.368751 2.654428 0.000000 4.924993 5.473798 5.777798 6.020707 5.818180 6.416269 5.153853 5.167881 8.821531 8.798664 9.496795 10.168553 8.712343 8.054935 10.940924 10.388991 10.399985 11.304529 5.863259 5.747969 4.649234 3.373485 4.920605 4.853892 2.108506 3.577057 3.571017 1.086138 2.640996 2.639600 1.782582 0.000000 3.427695 4.114723 4.672001 4.557729 4.149586 4.745670 3.425809 3.409891 7.398240 7.513945 8.125895 8.867424 7.594906 6.760500 9.643156 9.240395 8.988284 10.138746 4.730230 4.857245 4.064338 2.635727 4.683813 4.307320 2.108256 2.926414 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0.5457371 0.1687517 0.1498727 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= 813 810 811 812 813 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 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= 816 816 816 816 816 MxSgAt= 43 MxSgA2= 43. 1 7.56473760e+00 6.08621326e+00 -1.12800567e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 6 1 7 6 1 6 1 7 6 1 6 1 1 1 8 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 1 0.001244322 -0.001204749 -0.001335842 -0.001694698 0.000950232 -0.002290178 0.000081008 0.000055133 0.000064775 0.005935473 -0.000250425 0.000930999 -0.001483345 0.000075736 0.003775506 -0.000497697 0.000109614 -0.000982107 0.000602880 -0.000506504 -0.000477478 0.000115535 -0.000109127 -0.000084065 0.012404466 -0.009960418 -0.008691726 0.004243591 -0.036544938 0.017186607 0.002884942 0.005395838 -0.004805219 0.009758232 -0.003212890 0.000397819 -0.002203383 0.013354909 -0.002395250 -0.000467762 0.003587719 -0.001877418 -0.000322389 0.000430836 0.000295087 -0.006236361 0.005122468 -0.002536664 0.000885514 -0.001970753 0.000469730 0.000354379 0.001177123 -0.000010009 -0.000710767 -0.000883750 0.000163380 0.000748025 0.000399320 -0.000034858 -0.000275784 -0.000341463 -0.000419913 0.000087415 -0.000192073 0.000015683 -0.000102712 0.000006696 0.000009279 0.000090715 -0.000004702 0.000050958 -0.000020131 0.000139096 0.000244791 0.000040928 -0.000073440 0.000107057 -0.000144104 0.000018344 0.000114676 0.000007866 0.000113270 -0.000175776 0.000090544 0.000280502 0.000179491 -0.000143558 -0.000189935 -0.000125889 -0.000013148 0.000077668 -0.000078929 0.000015555 0.000073220 -0.000083589 0.000076371 -0.000030352 -0.000031344 -0.000107294 -0.000020139 0.000078165 -0.000014442 0.000028903 -0.000021516 -0.000105448 -0.000060416 0.000029269 0.000024103 -0.000070146 0.000120784 0.000071441 0.000118378 -0.000011566 0.000116913 -0.000011807 0.000029670 0.038918742 0.079139046 0.069847894 -0.014203928 -0.031969724 -0.032379763 -0.017775584 -0.030243501 -0.030473519 -0.032276428 0.007197202 -0.004789004 0.079139046 0.012668587 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.764562201216 -953.764574112959 -0.000011911742 -953.764574093245 0.000000019714 -953.764574145157 -0.000000051912 -953.764574171699 -0.000000026542 -953.764574172013 -0.000000000314 -953.764574172187 -0.000000000175 -953.764574172 7 9.498388444476e+02 -5.360197599526e+03 1.891189756057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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) PT296434.200S Mon Jun 9 15:41:36 2025 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 N C H N C H C H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O H -0.698603 0.293396 0.092902 -0.718257 -0.033555 0.118926 -0.020876 0.086012 -0.045131 0.007012 0.296973 0.110279 0.113220 0.105429 0.060855 -0.629216 0.076593 0.380975 0.357341 -0.647117 0.120321 -0.108470 0.075490 0.092543 0.150556 0.115221 0.101463 -0.134620 -0.199035 -0.165412 0.126756 0.121570 0.127154 0.134184 0.126409 0.126718 0.128685 0.130613 0.124535 0.706724 -0.716429 -0.728985 0.236847 -0.00000 -18.96831 -18.96114 -18.93472 -18.93413 -14.30568 -14.23346 -14.14197 -14.13207 -10.17407 -10.09922 -10.09593 -10.09511 -10.09249 -10.09174 -10.08912 -10.08504 -10.05735 -10.03455 -10.03251 -1.03873 -0.99966 -0.99538 -0.98150 -0.95976 -0.92670 -0.90884 -0.78212 -0.73196 -0.70954 -0.70768 -0.70573 -0.66331 -0.62959 -0.58930 -0.57379 -0.52615 -0.51378 -0.51316 -0.50159 -0.49278 -0.48977 -0.48487 -0.48106 -0.46241 -0.45029 -0.43878 -0.42461 -0.42084 -0.41810 -0.40218 -0.39345 -0.38864 -0.38441 -0.37658 -0.37424 -0.36875 -0.36406 -0.36307 -0.36137 -0.35485 -0.35192 -0.34335 -0.33836 -0.33494 -0.31123 -0.30029 -0.26044 -0.25615 -0.24783 -0.24512 -0.24271 -0.23541 -0.22510 -0.21815 -0.18419 0.02293 0.02613 0.02999 0.04269 0.04502 0.05230 0.05580 0.06615 0.07032 0.07526 0.07863 0.08280 0.08326 0.08749 0.10204 0.10416 0.11029 0.11384 0.11986 0.12225 0.12634 0.13051 0.13292 0.13704 0.14212 0.14307 0.14577 0.14938 0.15274 0.16103 0.16664 0.16946 0.17670 0.18457 0.19026 0.19369 0.19624 0.20033 0.20385 0.21212 0.22177 0.22678 0.23464 0.23572 0.24522 0.25134 0.25430 0.26040 0.26712 0.27018 0.27536 0.28381 0.28723 0.29408 0.29923 0.30277 0.30639 0.31411 0.31658 0.32989 0.33863 0.34189 0.34692 0.35060 0.35451 0.35743 0.36399 0.36680 0.37202 0.37585 0.37828 0.38157 0.38424 0.39324 0.39518 0.40070 0.40162 0.40572 0.41051 0.41412 0.42011 0.42284 0.42509 0.42752 0.43059 0.43291 0.43579 0.44044 0.44389 0.44722 0.45385 0.45591 0.46048 0.46480 0.46873 0.47228 0.47929 0.48258 0.49033 0.49226 0.49807 0.50148 0.50971 0.51626 0.51964 0.52990 0.53596 0.54032 0.54722 0.55365 0.55952 0.56705 0.57271 0.57774 0.58277 0.58966 0.59567 0.60530 0.61760 0.62069 0.62548 0.63180 0.64246 0.64672 0.65458 0.65646 0.66766 0.67411 0.68085 0.68723 0.69727 0.70679 0.70944 0.71852 0.72378 0.74275 0.75842 0.76112 0.76195 0.77239 0.78813 0.79854 0.80120 0.80516 0.81089 0.83206 0.83639 0.83918 0.84803 0.85139 0.86339 0.86851 0.87615 0.87939 0.88626 0.89599 0.90357 0.90747 0.92216 0.92616 0.93864 0.94986 0.95425 0.96842 0.97425 0.97915 0.98883 0.99877 1.00678 1.01459 1.02214 1.02750 1.04234 1.05455 1.06278 1.06712 1.07231 1.08886 1.09237 1.11926 1.12593 1.13777 1.14097 1.15275 1.17303 1.18259 1.19686 1.19699 1.21206 1.21451 1.22787 1.22972 1.24219 1.25633 1.26452 1.27448 1.28411 1.31674 1.32295 1.33871 1.36767 1.37757 1.38177 1.38778 1.39371 1.40173 1.41317 1.42507 1.44287 1.44434 1.44967 1.45654 1.46261 1.47138 1.48124 1.48739 1.49245 1.50412 1.50515 1.51339 1.52173 1.52419 1.53056 1.54190 1.54763 1.54853 1.55333 1.55756 1.56024 1.56702 1.56925 1.57398 1.58661 1.58791 1.59384 1.59843 1.60025 1.60903 1.61927 1.62648 1.62871 1.64226 1.65059 1.65645 1.66377 1.67313 1.68895 1.69886 1.70825 1.71542 1.72173 1.73799 1.74277 1.74984 1.75581 1.77160 1.77708 1.78518 1.80031 1.80368 1.82059 1.83060 1.83734 1.84764 1.85150 1.85666 1.86204 1.86333 1.88246 1.90336 1.90986 1.91665 1.92359 1.92723 1.93387 1.94625 1.95213 1.96042 1.97142 1.97192 1.98450 1.99954 2.00806 2.01677 2.03150 2.03992 2.05997 2.07376 2.08893 2.09488 2.10554 2.10857 2.11300 2.11683 2.12776 2.13299 2.13498 2.15660 2.17017 2.17744 2.20037 2.21240 2.21501 2.23790 2.24807 2.25477 2.25991 2.26633 2.27454 2.27565 2.27916 2.28229 2.28548 2.29594 2.31759 2.31965 2.32707 2.34389 2.35631 2.36575 2.37245 2.38752 2.39074 2.39821 2.40634 2.40979 2.41845 2.42516 2.43308 2.43908 2.44388 2.44970 2.46139 2.46595 2.47549 2.47806 2.49953 2.50761 2.51269 2.52119 2.52685 2.54066 2.54393 2.55439 2.56293 2.57730 2.58334 2.58724 2.59944 2.60210 2.61481 2.61846 2.63507 2.64455 2.65181 2.66235 2.66396 2.67741 2.68243 2.68866 2.69932 2.70739 2.70947 2.71352 2.73488 2.74236 2.76537 2.76880 2.77518 2.78351 2.79942 2.80749 2.81145 2.82964 2.83491 2.83805 2.84116 2.86235 2.87316 2.88172 2.88908 2.89722 2.90004 2.91642 2.92144 2.92425 2.93786 2.94229 2.94930 2.95839 2.96392 2.96738 2.97084 2.98375 2.98915 3.00030 3.00197 3.01628 3.02256 3.03956 3.04240 3.06378 3.07006 3.07951 3.08779 3.09003 3.10393 3.10995 3.11781 3.12610 3.13502 3.14600 3.15155 3.15849 3.17089 3.17279 3.18577 3.18900 3.19952 3.20184 3.21290 3.22060 3.23424 3.23866 3.24254 3.25487 3.28481 3.29006 3.29257 3.29938 3.30164 3.32162 3.32428 3.33219 3.33863 3.35864 3.36079 3.36810 3.37704 3.38532 3.39806 3.39986 3.40301 3.41379 3.43047 3.43422 3.44056 3.45617 3.46371 3.46996 3.47863 3.48213 3.49132 3.49155 3.49693 3.49906 3.51047 3.51398 3.52021 3.53448 3.53923 3.55434 3.56638 3.56775 3.57765 3.58475 3.58983 3.59890 3.60410 3.60961 3.61799 3.62846 3.63550 3.65232 3.67038 3.67305 3.67801 3.69387 3.70291 3.71183 3.73376 3.73509 3.74322 3.77098 3.77730 3.78601 3.79378 3.81957 3.84985 3.85959 3.87403 3.89038 3.89906 3.91208 3.93706 3.95614 3.96424 3.98007 3.98812 3.99335 4.01575 4.02809 4.03732 4.06967 4.07436 4.10923 4.11463 4.13119 4.13750 4.16630 4.18417 4.18601 4.19290 4.21953 4.22091 4.24423 4.26879 4.28705 4.30293 4.32218 4.32972 4.33316 4.35292 4.36045 4.37326 4.38195 4.38307 4.41000 4.42546 4.45124 4.48090 4.48706 4.51401 4.52172 4.56147 4.57013 4.62963 4.63674 4.64465 4.68303 4.70202 4.73096 4.78132 4.78472 4.84630 4.88855 4.90854 4.93814 4.95252 4.97294 4.98101 5.00987 5.05391 5.09764 5.10365 5.16092 5.20193 5.22046 5.24499 5.26736 5.28275 5.30158 5.30965 5.31104 5.32456 5.32985 5.34068 5.34630 5.36729 5.36969 5.37935 5.38268 5.39511 5.40092 5.40731 5.41144 5.42585 5.43522 5.44510 5.45651 5.48315 5.49323 5.50864 5.54109 5.55078 5.55806 5.58687 5.59081 5.59823 5.62770 5.63687 5.65386 5.67994 5.70280 5.73431 5.77003 5.77493 5.80752 5.81263 5.85817 5.85933 5.90007 5.90666 5.95593 5.96877 5.97947 6.04786 6.06345 6.10059 6.11263 6.13830 6.15366 6.21891 6.28832 6.38662 6.40604 6.47232 6.50391 6.50873 6.57457 6.60675 6.62963 6.63948 6.68746 6.83343 6.86367 6.86818 6.89004 6.92223 6.96010 7.08694 7.11442 7.13462 7.18514 7.30075 7.32439 7.36361 7.40890 7.55347 22.49498 22.51758 22.53400 22.55962 22.59150 22.61603 22.63710 22.65386 22.94883 22.99985 23.63033 32.42355 32.45669 32.61450 32.72093 43.98070 44.10594 44.14963 44.20715 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 N C H N C H C H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O H -0.696290 0.303864 0.099872 -0.727850 0.011686 0.103018 -0.025067 0.089126 -0.159125 0.057321 0.248287 0.130251 0.085594 0.083119 0.050269 -0.628874 0.058102 0.376093 0.349077 -0.633366 0.133841 -0.108211 0.076093 0.091069 0.146601 0.116936 0.094871 -0.137078 -0.198410 -0.164881 0.127246 0.121979 0.126616 0.133604 0.126315 0.128910 0.128732 0.130710 0.124467 0.737995 -0.686924 -0.703965 0.278376 -0.00000 6.41475188e+00 3.97260311e+00 -1.65373068e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.3047 10.0973 -4.2034 19.6333 -38.7998 -134.1431 -127.8881 9.9743 34.5045 -2.5589 61.4772 -33.8661 -27.6111 9.9743 34.5045 -2.5589 172.2119 79.8200 -9.0695 49.9134 163.1867 -45.1287 38.0797 30.6109 16.3490 -42.7163 -4286.2942 -1895.6335 -868.1292 -234.4300 443.0029 19.5005 -24.0322 126.6353 -28.7638 -1395.4597 -1331.0263 -496.5670 74.7148 101.9103 39.4995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -953.7645742 4.062E-9 6.171E-6 43.5239832,-23.0197912,-20.504192,18.7942445,-22.632894,-1.0642147 C01 [X(C11H24N4O4)] -6.0551351 -4.0614721 -2.5505344 0.000001506 -0.000001476 -0.000006150 0.000004316 0.000006244 -0.000005709 -0.000001286 -0.000005898 -0.000003065 -0.000023869 0.000009198 0.000000386 0.000001886 0.000005263 -0.000009304 -0.000004238 0.000005585 -0.000005524 -0.000002892 -0.000002684 -0.000000116 -0.000000855 0.000001564 -0.000007275 0.000004241 0.000002532 -0.000011745 0.000003029 -0.000002475 0.000003183 -0.000003561 0.000000774 -0.000007530 0.000007990 0.000004942 -0.000014912 -0.000000028 -0.000006054 -0.000007238 0.000007147 0.000000149 0.000002440 -0.000001035 0.000000381 -0.000001015 -0.000006419 -0.000007523 0.000010156 -0.000000989 -0.000000296 -0.000002240 -0.000001254 0.000004563 -0.000006081 0.000017710 -0.000009730 0.000011283 -0.000005172 0.000003057 -0.000003216 0.000003849 -0.000004754 0.000013970 -0.000006325 0.000003260 -0.000005500 -0.000002428 0.000000777 0.000007860 0.000000206 -0.000004135 0.000002031 0.000003069 0.000001299 0.000002941 0.000006617 0.000002191 0.000004164 -0.000005223 -0.000003526 0.000004184 -0.000001580 0.000000525 0.000000099 0.000000988 -0.000005673 -0.000000862 -0.000002192 -0.000008460 0.000015214 0.000001442 0.000000801 0.000004665 0.000002852 0.000000422 0.000005319 0.000002385 -0.000000107 0.000001239 -0.000001812 0.000001611 0.000001364 -0.000000917 -0.000003864 0.000001013 -0.000001422 -0.000001665 -0.000000125 0.000002484 0.000005618 0.000011831 -0.000001185 -0.000002006 0.000009044 0.000001951 0.000000028 0.000010313 -0.000006395 0.000010750 0.000009970 0.000003616 0.000008838 -0.000012614 0.000000137 -0.000002665 -0.000016142 0.000003659 -0.000007383 -0.000006307 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2515,2.4803,-.8095;-.2259,1.6967,-1.1502;-.1358,1.2405,-2.1285;.6945,1.5003,-.1855;.2123,2.2332,.8694;.7391,2.2779,1.8126;-.968,2.8242,.4862;-1.6211,3.4701,1.0567;3.4659,1.0695,-.0209;3.8921,-.1991,-.6321;3.9682,1.8591,-.4206;5.3853,-.3714,-.522;3.5776,-.2046,-1.6764;3.3697,-1.0033,-.1166;5.8941,.4661,-1.0165;5.7112,-1.604,-1.1338;5.6863,-.3589,.5331;6.661,-1.7351,-1.0456;.7461,-.3589,.314;.535,-1.2962,.515;-.729,-1.5558,-.056;-1.771,-.7579,.7027;-.9048,-2.6288,.0335;-.7397,-1.3068,-1.1228;-3.1917,-.8847,.2022;-1.791,-1.0645,1.748;-1.5346,.3064,.6622;-4.0459,.0046,1.0445;-3.3012,-.4393,-1.22;-3.6764,-2.2893,.3311;-3.96,-.3099,2.0806;-5.0751,-.0824,.7081;-3.6968,1.0276,.9312;-2.7682,-1.1362,-1.8584;-4.3529,-.4271,-1.4912;-2.8733,.5582,-1.3002;-3.5671,-2.6022,1.3656;-3.0944,-2.9324,-.3211;-4.7216,-2.32,.0377;3.6133,1.1551,1.5681;3.3199,.1071,2.1224;3.9605,2.272,1.9261;2.4326,1.221,-.1982; Gaussian 16 GINC-C0303 OSASU81 Checking optimization ES64L-G16RevC.02 123 C1[X(C11H24N4O4)] 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2515,2.4803,-.8095;-.2259,1.6967,-1.1502;-.1358,1.2405,-2.1285;.6945,1.5003,-.1855;.2123,2.2332,.8694;.7391,2.2779,1.8126;-.968,2.8242,.4862;-1.6211,3.4701,1.0567;3.4659,1.0695,-.0209;3.8921,-.1991,-.6321;3.9682,1.8591,-.4206;5.3853,-.3714,-.522;3.5776,-.2046,-1.6764;3.3697,-1.0033,-.1166;5.8941,.4661,-1.0165;5.7112,-1.604,-1.1338;5.6863,-.3589,.5331;6.661,-1.7351,-1.0456;.7461,-.3589,.314;.535,-1.2962,.515;-.729,-1.5558,-.056;-1.771,-.7579,.7027;-.9048,-2.6288,.0335;-.7397,-1.3068,-1.1228;-3.1917,-.8847,.2022;-1.791,-1.0645,1.748;-1.5346,.3064,.6622;-4.0459,.0046,1.0445;-3.3012,-.4393,-1.22;-3.6764,-2.2893,.3311;-3.96,-.3099,2.0806;-5.0751,-.0824,.7081;-3.6968,1.0276,.9312;-2.7682,-1.1362,-1.8584;-4.3529,-.4271,-1.4912;-2.8733,.5582,-1.3002;-3.5671,-2.6022,1.3656;-3.0944,-2.9324,-.3211;-4.7216,-2.32,.0377;3.6133,1.1551,1.5681;3.3199,.1071,2.1224;3.9605,2.272,1.9261;2.4326,1.221,-.1982; 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 14 12 1 14 12 1 12 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 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 1 1 2 2 4 4 4 5 5 7 9 9 9 9 10 10 10 12 12 12 16 19 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 19 43 6 7 8 10 11 40 43 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3348 1.3703 1.0832 1.3477 1.3721 1.9259 1.7604 1.0813 1.3745 1.0813 1.4712 1.0177 1.5981 1.0593 1.5071 1.0907 1.0888 1.0977 1.4142 1.0972 0.9628 0.9816 1.4111 1.516 1.091 1.0955 1.5116 1.0895 1.0909 1.4934 1.4943 1.4914 1.0862 1.0862 1.0868 1.0851 1.0862 1.0883 1.0863 1.0852 1.086 1.2213 1.2232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 2 5 5 19 4 4 6 1 1 5 10 10 10 11 11 40 9 9 9 12 12 13 10 10 10 15 15 16 12 4 19 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 9 9 41 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 19 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 7 3 4 4 5 19 43 19 43 43 6 7 7 5 8 8 11 40 43 40 43 43 12 13 14 13 14 14 15 16 17 16 17 17 18 20 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 103.2768 122.7938 115.319 121.8855 103.4394 110.1608 133.8104 109.0034 115.9329 79.7608 121.4335 108.4896 130.0764 109.4746 121.5925 128.9328 111.2773 115.6278 109.6564 107.6646 107.7407 104.4076 110.8111 108.5746 107.5297 110.7971 110.8761 108.1371 109.8238 107.243 109.9189 111.3042 107.2963 111.2668 107.8434 165.7425 106.589 108.4401 106.9861 111.1584 111.4606 111.1603 107.5728 115.8545 110.1595 110.2386 106.0728 105.8534 108.3145 107.5096 111.0409 110.8439 108.5052 109.0373 109.8254 108.6842 108.6382 108.5419 110.3161 110.2745 110.3318 109.4251 108.1813 108.3334 109.6223 110.6193 110.6067 108.7184 109.3841 108.427 110.3425 110.236 109.6954 112.5279 111.4766 135.9615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 4 4 43 43 9 9 41 41 -1 -2 171.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.3032 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 7 7 2 2 1 1 1 3 3 3 2 2 19 19 43 43 2 2 2 5 5 5 19 19 19 2 5 43 4 4 6 6 11 11 11 40 40 40 43 43 43 10 10 11 11 43 43 9 9 9 13 13 13 14 14 14 10 15 17 4 19 19 19 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 19 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 19 19 19 7 7 7 7 10 10 10 10 10 10 10 10 10 40 40 40 40 40 40 12 12 12 12 12 12 12 12 12 16 16 16 20 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 3 4 5 8 5 19 43 5 19 43 6 7 6 7 6 7 10 11 40 10 11 40 10 11 40 20 20 20 1 8 1 8 12 13 14 12 13 14 12 13 14 41 42 41 42 41 42 15 16 17 15 16 17 15 16 17 18 18 18 21 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 179.7575 0.2118 -0.0749 179.7907 -0.257 116.1266 -148.7207 -179.8072 -63.4236 31.729 179.9622 0.1897 62.7633 -117.0092 -24.8537 155.3738 -64.777 60.5261 172.7916 149.4102 -85.2867 26.9788 43.2171 168.5201 -79.2143 -32.3924 80.4565 -165.4766 -0.0752 -179.9279 -179.8215 0.3257 54.9243 -66.9758 176.2461 -68.3047 169.7952 53.0171 174.0242 52.1241 -64.654 -38.9729 142.803 -164.0839 17.6919 81.5866 -96.6375 -58.6921 -179.7743 59.1336 61.8973 -59.1849 179.723 -178.0209 60.8969 -60.1952 -178.3762 61.4803 -58.1382 14.9428 -67.8622 171.7993 54.6226 178.4275 -61.1987 58.2816 -64.0581 56.3157 175.796 55.9439 176.3177 -64.202 -178.1027 -59.5513 62.8127 59.3381 177.8895 -59.7465 -55.6081 62.9433 -174.6927 -59.2177 -179.2746 60.7327 -179.3896 60.5535 -59.4392 61.0179 -59.039 -179.0317 67.8206 -172.7982 -52.8589 -174.2303 -54.8491 65.0902 -55.1323 64.2489 -175.8118 55.6114 -64.9405 175.4684 -62.5488 176.8993 57.3082 178.6803 58.1284 -61.4627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00018 0.00030 0.00089 0.00123 0.00153 0.00226 0.00246 0.00323 0.00341 0.00401 0.00446 0.00548 0.00678 0.00874 0.01021 0.01119 0.01287 0.01367 0.01697 0.02067 0.02318 0.02500 0.02913 0.03421 0.03712 0.03736 0.03818 0.03925 0.04377 0.04537 0.04573 0.04598 0.04619 0.04632 0.04670 0.04740 0.04782 0.04896 0.05236 0.05378 0.05529 0.05721 0.06088 0.06243 0.06397 0.06486 0.07541 0.07591 0.08448 0.09140 0.10158 0.10225 0.10297 0.10425 0.10488 0.10605 0.11860 0.12306 0.12524 0.12545 0.12682 0.13442 0.13730 0.14436 0.14497 0.15123 0.15767 0.15827 0.16899 0.17352 0.17430 0.18048 0.18120 0.19272 0.19386 0.19541 0.23114 0.23960 0.24735 0.25761 0.26460 0.28031 0.29830 0.29986 0.30179 0.30576 0.31706 0.32094 0.32195 0.32607 0.33019 0.33119 0.33594 0.33747 0.34302 0.34370 0.34703 0.34955 0.35083 0.35305 0.35373 0.35412 0.35428 0.35480 0.35528 0.35612 0.35629 0.35745 0.36161 0.36522 0.37146 0.38656 0.39457 0.40783 0.42794 0.43223 0.44879 0.45933 0.52143 0.53797 0.64880 0.84990 0.87233 Angle between quadratic step and forces= 80.12 degrees. 1 2 3 0.01182891 0.00009513 0.00000001 0.00007785 0.00000071 0.00000071 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 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 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 2.52248 2.58946 2.04697 2.54683 2.59287 3.63935 3.32671 2.04329 2.59738 2.04332 2.78021 1.92319 3.02001 2.00169 2.84804 2.06107 2.05747 2.07429 2.67236 2.07345 1.81950 1.85491 2.66655 2.86483 2.06161 2.07020 2.85658 2.05881 2.06158 2.82207 2.82373 2.81843 2.05261 2.05264 2.05373 2.05053 2.05254 2.05668 2.05285 2.05074 2.05232 2.30793 2.31143 1.80252 2.14316 2.01270 2.12730 1.80536 1.92267 2.33543 1.90247 2.02341 1.39209 2.11941 1.89350 2.27026 1.91069 2.12219 2.25030 1.94216 2.01809 1.91386 1.87910 1.88043 1.82226 1.93402 1.89498 1.87675 1.93377 1.93515 1.88735 1.91679 1.87174 1.91845 1.94262 1.87267 1.94197 1.88222 2.89275 1.86033 1.89264 1.86726 1.94008 1.94536 1.94011 1.87750 2.02204 1.92265 1.92403 1.85132 1.84749 1.89045 1.87640 1.93803 1.93459 1.89377 1.90306 1.91681 1.89690 1.89609 1.89441 1.92538 1.92465 1.92565 1.90983 1.88812 1.89078 1.91327 1.93067 1.93045 1.89749 1.90911 1.89241 1.92584 1.92398 1.91455 1.96398 1.94563 2.37297 2.98613 3.23415 3.13736 0.00370 -0.00131 3.13794 -0.00449 2.02679 -2.59567 -3.13823 -1.10695 0.55378 3.14093 0.00331 1.09543 -2.04220 -0.43378 2.71178 -1.13057 1.05638 3.01578 2.60770 -1.48853 0.47087 0.75428 2.94123 -1.38255 -0.56535 1.40423 -2.88811 -0.00131 -3.14034 -3.13848 0.00569 0.95861 -1.16895 3.07607 -1.19214 2.96349 0.92532 3.03730 0.90974 -1.12843 -0.68021 2.49238 -2.86380 0.30878 1.42396 -1.68664 -1.02437 -3.13765 1.03208 1.08031 -1.03297 3.13676 -3.10705 1.06285 -1.05060 -3.11325 1.07303 -1.01470 0.26080 -1.18442 2.99846 0.95334 3.11415 -1.06812 1.01721 -1.11803 0.98289 3.06822 0.97641 3.07732 -1.12054 -3.10848 -1.03937 1.09629 1.03565 3.10476 -1.04277 -0.97054 1.09857 -3.04896 -1.03354 -3.12893 1.05999 -3.13094 1.05686 -1.03741 1.06496 -1.03043 -3.12469 1.18369 -3.01590 -0.92256 -3.04089 -0.95730 1.13604 -0.96224 1.12135 -3.06850 0.97060 -1.13343 3.06250 -1.09168 3.08747 1.00022 3.11856 1.01453 -1.07273 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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0.001200 YES YES NO NO -8.473802e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 733 A 733 1161 828 75 75 1565.3996475261 43 43 43 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. 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3.618019 4.176727 2.621885 2.671421 1.086043 2.965525 2.362539 3.613182 2.968582 2.461095 3.672931 1.782060 1.775267 0.000000 5.574585 4.735210 5.265735 3.422528 3.635588 3.095399 4.994465 5.746271 1.598119 2.598534 2.139337 3.136685 3.518058 2.748859 3.515256 4.394805 2.767797 4.947054 3.476445 4.073554 5.370515 5.779178 6.089864 5.678908 7.234255 5.845086 5.295467 7.762839 7.624025 8.156805 7.730677 8.818094 7.338940 7.597074 8.678869 7.117559 8.106581 8.078984 9.159112 0.000000 5.926772 5.080353 5.594369 3.763037 3.968354 3.386594 5.333503 6.071170 2.353968 2.829893 3.155468 3.389336 3.820262 2.499707 4.075291 4.387376 2.888376 4.959113 3.179938 3.508411 4.889249 5.355487 5.449541 5.386161 6.860929 5.256826 5.073328 7.445035 7.437036 7.609212 7.291973 8.515422 7.176445 7.379639 8.497989 7.090424 7.439396 7.506869 8.654677 1.221305 0.000000 5.890040 5.226919 5.855200 3.964981 3.894532 3.223411 5.164126 5.774567 2.341250 3.557409 2.382792 3.874384 4.388374 3.905006 3.957145 5.239408 3.440983 5.672796 4.455624 5.143649 6.369632 6.597462 7.160377 6.647902 8.005640 6.651545 5.971367 8.367859 8.365462 9.037205 8.332090 9.416368 7.821325 8.438872 9.384839 7.749004 8.985361 9.050250 10.001575 1.223158 2.266158 0.000000 3.941111 2.863625 3.212937 1.760419 2.663518 2.833454 3.821359 4.802689 1.059251 2.082052 1.677705 3.370286 2.351172 2.415017 3.636112 4.427779 3.690131 5.228376 2.367002 3.232012 4.210310 4.732642 5.100301 4.160248 6.018883 5.181681 4.161190 6.707869 6.056156 7.065546 6.957147 7.673690 6.235647 5.946559 7.101454 5.459522 7.284166 6.914737 7.986072 2.125653 2.722784 2.819908 0.000000 C11H24N4O4 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6527,-2.1441,-1.4798;.703,-1.2192,-1.636;.6646,-.5564,-2.4919;-.2087,-1.1562,-.6454;.1954,-2.1387,.2229;-.3447,-2.3399,1.1377;1.3246,-2.7337,-.2872;1.9124,-3.5419,.1258;-2.9341,-.5311,-.3725;-3.2413,.8717,-.6921;-3.498,-1.169,-.9301;-4.7152,1.1457,-.5372;-2.9148,1.0751,-1.7127;-2.6576,1.497,-.0185;-5.2886,.4824,-1.1975;-4.9257,2.505,-.8658;-5.029,.932,.4923;-5.8616,2.6963,-.7448;-.1051,.5486,.2446;.1839,1.3983,.642;1.4725,1.6639,.1319;2.4322,.6331,.6931;1.7395,2.6727,.45;1.4746,1.651,-.9635;3.8645,.7407,.222;2.4659,.7039,1.7797;2.105,-.3725,.425;4.6282,-.3805,.8463;3.9523,.6051,-1.2635;4.4674,2.0366,.6482;4.5572,-.2909,1.9265;5.665,-.313,.5297;4.1932,-1.3205,.517;3.4896,1.4672,-1.7325;5.0022,.5601,-1.5382;3.4407,-.3104,-1.5545;4.3731,2.1271,1.7266;3.9513,2.8536,.1545;5.5149,2.0387,.3613;-3.1077,-.9446,1.1614;-2.7315,-.0707,1.9271;-3.5547,-2.0778,1.2719;-1.9157,-.7303,-.5855; 0.5457371 0.1687517 0.1498727 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= 816 816 816 816 816 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.764574172206 -953.764574172 1 9.498388508043e+02 -5.360197613219e+03 1.891189763394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 13109 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= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 1.62D+02 3.64D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 5.01D+01 2.45D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 7.81D-01 6.60D-02. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 8.41D-03 5.86D-03. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 3.85D-05 4.96D-04. 125 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 1.16D-07 1.79D-05. 56 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 2.62D-10 7.47D-07. 3 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 4.89D-13 4.76D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 9.36D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 832 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.358 -6.859 249.990 -9.029 -11.318 236.601 278.788 -8.268 289.443 -14.565 -11.614 276.992 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT43863.200S Mon Jun 9 16:08:43 2025 -18.96831 -18.96114 -18.93472 -18.93413 -14.30568 -14.23346 -14.14197 -14.13207 -10.17407 -10.09922 -10.09593 -10.09511 -10.09249 -10.09174 -10.08912 -10.08504 -10.05735 -10.03455 -10.03251 -1.03873 -0.99966 -0.99538 -0.98150 -0.95976 -0.92670 -0.90884 -0.78212 -0.73196 -0.70954 -0.70768 -0.70573 -0.66331 -0.62959 -0.58930 -0.57379 -0.52615 -0.51378 -0.51316 -0.50159 -0.49278 -0.48977 -0.48487 -0.48106 -0.46241 -0.45029 -0.43878 -0.42461 -0.42084 -0.41810 -0.40218 -0.39345 -0.38864 -0.38441 -0.37658 -0.37424 -0.36875 -0.36406 -0.36307 -0.36137 -0.35485 -0.35192 -0.34335 -0.33836 -0.33494 -0.31123 -0.30029 -0.26044 -0.25615 -0.24783 -0.24512 -0.24271 -0.23541 -0.22510 -0.21815 -0.18419 0.02293 0.02613 0.02999 0.04269 0.04502 0.05230 0.05580 0.06615 0.07032 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2.92144 2.92425 2.93786 2.94229 2.94930 2.95839 2.96392 2.96738 2.97084 2.98375 2.98915 3.00030 3.00197 3.01628 3.02256 3.03956 3.04240 3.06378 3.07006 3.07951 3.08779 3.09003 3.10393 3.10995 3.11781 3.12610 3.13502 3.14600 3.15155 3.15849 3.17089 3.17279 3.18577 3.18900 3.19952 3.20184 3.21290 3.22060 3.23424 3.23866 3.24254 3.25487 3.28481 3.29006 3.29257 3.29938 3.30164 3.32162 3.32428 3.33219 3.33863 3.35864 3.36079 3.36810 3.37704 3.38532 3.39806 3.39986 3.40301 3.41379 3.43047 3.43422 3.44056 3.45617 3.46371 3.46996 3.47863 3.48213 3.49132 3.49155 3.49693 3.49906 3.51047 3.51398 3.52021 3.53448 3.53923 3.55434 3.56638 3.56775 3.57765 3.58475 3.58983 3.59890 3.60410 3.60961 3.61799 3.62846 3.63550 3.65232 3.67038 3.67305 3.67801 3.69387 3.70291 3.71183 3.73376 3.73509 3.74322 3.77098 3.77730 3.78601 3.79378 3.81957 3.84985 3.85959 3.87403 3.89038 3.89906 3.91208 3.93706 3.95614 3.96424 3.98007 3.98812 3.99335 4.01575 4.02809 4.03732 4.06967 4.07436 4.10923 4.11463 4.13119 4.13750 4.16630 4.18417 4.18601 4.19290 4.21953 4.22091 4.24423 4.26879 4.28705 4.30293 4.32218 4.32972 4.33316 4.35292 4.36045 4.37326 4.38195 4.38307 4.41000 4.42546 4.45124 4.48090 4.48706 4.51401 4.52172 4.56147 4.57013 4.62963 4.63674 4.64465 4.68303 4.70202 4.73096 4.78132 4.78472 4.84630 4.88855 4.90854 4.93814 4.95252 4.97294 4.98101 5.00987 5.05391 5.09764 5.10365 5.16092 5.20193 5.22046 5.24499 5.26736 5.28275 5.30158 5.30965 5.31104 5.32456 5.32985 5.34068 5.34630 5.36729 5.36969 5.37935 5.38268 5.39511 5.40092 5.40731 5.41144 5.42585 5.43522 5.44510 5.45651 5.48315 5.49323 5.50864 5.54109 5.55078 5.55806 5.58687 5.59081 5.59823 5.62770 5.63687 5.65386 5.67994 5.70280 5.73431 5.77003 5.77493 5.80752 5.81263 5.85817 5.85933 5.90007 5.90666 5.95593 5.96877 5.97947 6.04786 6.06345 6.10059 6.11263 6.13830 6.15366 6.21891 6.28832 6.38662 6.40604 6.47232 6.50391 6.50873 6.57457 6.60675 6.62963 6.63948 6.68746 6.83343 6.86367 6.86818 6.89004 6.92223 6.96010 7.08694 7.11442 7.13462 7.18514 7.30075 7.32439 7.36361 7.40890 7.55347 22.49498 22.51758 22.53400 22.55962 22.59150 22.61603 22.63710 22.65386 22.94883 22.99985 23.63033 32.42355 32.45669 32.61450 32.72093 43.98070 44.10594 44.14963 44.20715 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 N C H N C H C H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O H -0.696290 0.303866 0.099871 -0.727850 0.011685 0.103018 -0.025067 0.089126 -0.159126 0.057321 0.248287 0.130250 0.085594 0.083119 0.050269 -0.628874 0.058103 0.376093 0.349077 -0.633366 0.133841 -0.108211 0.076092 0.091068 0.146601 0.116936 0.094871 -0.137079 -0.198410 -0.164881 0.127246 0.121979 0.126616 0.133604 0.126315 0.128910 0.128732 0.130710 0.124467 0.737997 -0.686925 -0.703966 0.278376 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 9 10 12 16 20 21 22 25 28 29 30 40 41 42 N C N C C N C C O O C C N C C C C O O -0.696290 0.403737 -0.727850 0.114703 0.064059 0.367537 0.226035 0.238622 -0.252781 -0.284289 0.301002 0.103596 0.146601 0.238762 0.190419 0.219029 0.737997 -0.686925 -0.703966 0.00000 6.41475347e+00 3.97260701e+00 -1.65373535e+00 2.48357909e+02 -6.85899634e+00 2.49990349e+02 -9.02869695e+00 -1.13180333e+01 2.36601161e+02 -15.6778 -0.0006 0.0005 0.0012 5.1811 12.1154 16.5049 24.9182 37.0384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2544 24.3234 36.7809 43.7700 45.6293 55.3894 68.3476 72.3044 81.0530 86.5112 89.0401 95.6684 107.0220 124.8135 150.4242 158.1722 182.2287 204.0608 227.2056 257.0391 257.6234 295.3173 299.5909 315.8523 357.5315 374.2163 380.0492 425.0803 451.4915 465.3508 487.3664 535.7146 558.0168 660.0916 674.5181 699.3371 705.4658 726.3204 769.6185 782.5945 798.5257 814.4127 832.7030 836.7625 915.2439 918.1743 920.9906 947.9808 957.2990 978.2282 1034.7871 1065.2907 1071.5103 1079.0220 1084.7271 1096.3042 1108.8206 1112.4099 1117.8678 1123.1020 1150.8751 1163.8952 1179.0736 1220.5971 1222.0134 1240.3947 1246.8504 1256.6160 1276.2815 1290.9746 1295.4577 1303.2992 1312.5575 1327.0965 1347.0873 1366.5402 1385.4597 1386.5883 1432.3744 1440.9788 1444.7410 1450.3740 1462.9687 1466.2645 1469.2920 1470.5575 1471.3364 1477.5373 1480.3295 1488.0520 1489.4317 1492.5331 1499.0662 1500.3352 1501.9464 1507.1780 1523.3967 1616.1267 1834.0506 2723.2937 2997.7323 3031.1673 3043.7586 3077.7094 3083.6173 3083.7292 3088.2890 3089.8402 3108.1559 3150.0696 3160.1379 3189.7192 3191.8078 3198.9123 3202.4738 3202.5297 3205.6902 3208.8558 3209.8567 3226.7111 3423.5320 3477.5613 3806.8397 6.0491 5.2756 5.7182 10.6199 5.0769 2.9447 5.5734 4.2410 4.2395 2.8995 5.5961 4.9133 3.1582 3.2703 2.6445 3.4982 3.8911 1.0996 3.5955 1.5002 1.8750 1.1132 3.5416 1.1360 3.1701 2.1812 2.4902 3.6691 2.2188 2.7808 4.7162 2.7142 4.2213 1.6053 1.7087 4.4973 5.8256 2.5135 1.2403 3.7811 1.1683 1.3504 1.3681 1.3825 3.1575 2.0670 5.7220 4.8178 2.6074 2.6751 2.6421 2.0421 1.7130 1.2841 1.7361 1.6076 1.4813 4.3942 5.4350 1.7923 1.3751 1.4797 7.8527 1.2531 1.2218 1.3915 1.3560 1.8378 4.7929 1.9422 3.5410 1.4591 1.1889 2.9158 1.4285 1.2592 1.1782 1.3319 1.1714 1.1407 1.2018 1.2771 1.1525 1.0419 1.0530 1.0836 1.0536 1.3870 1.3119 1.4179 2.1447 1.1578 1.2635 1.3391 1.1408 1.1280 1.0832 1.0712 11.7783 1.0883 1.0571 1.0638 1.1060 1.0333 1.0316 1.0620 1.0396 1.0536 1.0984 1.1051 1.1080 1.0930 1.1076 1.1081 1.1083 1.0873 1.1078 1.1079 1.1071 1.1047 1.0689 1.0756 1.0668 0.0002 0.0018 0.0046 0.0120 0.0062 0.0053 0.0153 0.0131 0.0164 0.0128 0.0261 0.0265 0.0213 0.0300 0.0353 0.0516 0.0761 0.0270 0.1094 0.0584 0.0733 0.0572 0.1873 0.0668 0.2388 0.1800 0.2119 0.3906 0.2665 0.3548 0.6600 0.4589 0.7744 0.4121 0.4580 1.2959 1.7082 0.7812 0.4328 1.3644 0.4389 0.5277 0.5589 0.5703 1.5584 1.0267 2.8596 2.5509 1.4079 1.5083 1.6669 1.3654 1.1588 0.8809 1.2035 1.1384 1.0730 3.2037 4.0016 1.3320 1.0731 1.1810 6.4321 1.0999 1.0750 1.2614 1.2421 1.7099 4.5998 1.9071 3.5012 1.4602 1.2068 3.0257 1.5273 1.3854 1.3325 1.5087 1.4160 1.3955 1.4779 1.5828 1.4533 1.3198 1.3393 1.3807 1.3439 1.7840 1.6938 1.8499 2.8033 1.5196 1.6729 1.7760 1.5162 1.5097 1.4811 1.6485 23.3430 4.7555 5.5972 5.7588 6.0369 5.7670 5.7796 5.9500 5.8420 5.9265 6.2518 6.4607 6.5191 6.5520 6.6482 6.6808 6.6969 6.5706 6.7075 6.7211 6.7209 6.7766 7.3811 7.6641 9.1092 13.9176 3.5014 8.1466 2.3118 6.5483 1.8408 6.4582 6.9272 23.0440 18.7816 2.3743 18.2789 1.8793 11.4204 35.5403 58.5757 10.2907 180.5044 4.0084 1.4766 3.7071 0.2112 18.7575 1.7933 3.9146 0.4914 0.3535 65.9854 0.6185 1.1167 82.8874 0.9203 56.1792 79.5019 51.6752 185.6118 303.4461 4.8265 83.3605 2.9737 8.5895 1.9379 34.1763 7.3286 61.1613 35.6477 18.0469 16.8204 23.9917 36.8189 73.3231 1.1982 27.3502 1.3285 8.2931 82.1888 8.1697 168.4859 132.5840 35.8784 6.0211 1.0299 18.2611 3.4738 9.7949 54.4590 45.1091 0.5950 10.0948 0.9082 231.1414 8.3390 49.4412 7.7730 121.5487 4.1194 4.4219 16.2368 1.5773 4.8071 1.4787 27.2171 7.7149 1.4638 1.6688 26.4760 13.2804 105.6434 53.4191 15.1310 41.8791 16.4475 8.6228 18.6915 25.2808 61.4369 6.0636 52.9372 1210.1284 2855.4985 78.8735 57.3267 56.3866 26.0232 9.5803 38.3905 4.9937 26.4667 50.4823 9.6410 5.7017 29.6187 6.0112 1.9346 2.3939 9.7559 3.7305 1.1641 7.4237 28.2205 977.1793 57.8530 91.0150 -0.00 0.09 -0.14 -0.02 0.08 -0.07 -0.04 0.13 -0.03 -0.02 0.00 -0.06 0.01 -0.04 -0.13 0.02 -0.11 -0.13 0.02 0.01 -0.17 0.03 -0.00 -0.22 -0.02 -0.04 0.04 -0.06 -0.08 -0.10 -0.04 -0.11 0.14 -0.05 -0.07 0.04 -0.19 -0.21 -0.16 0.02 0.01 -0.25 -0.12 -0.17 0.21 -0.09 -0.12 -0.16 0.08 0.10 0.11 -0.07 -0.09 -0.04 -0.01 -0.02 -0.01 -0.01 -0.03 0.02 0.00 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