Gaussian 16 GINC-C0301 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 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;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/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;2.6135,1.1786,-.7094;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;-2.788,3.3345,-.4298;-2.8439,4.5395,-.788;-3.8463,2.6645,-.3082; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1730262/Gau-2020394.inp" -scrdir="/tmp/slurmtmp.1730262/" 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 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 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 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 2 0 1 2 0 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 37 41 41 2 7 41 3 4 5 9 20 6 7 8 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 43 42 43 1.3382 1.3694 1.47 1.0838 1.3459 1.3702 2.2012 1.8333 1.0818 1.3765 1.0817 1.0181 1.4564 1.014 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 1.9026 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 7 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 4 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 30 1 1 42 37 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 37 41 41 41 43 7 41 41 3 4 4 5 9 20 9 20 20 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 21 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 43 42 43 43 41 103.0179 128.491 128.491 122.4106 115.7092 121.8767 103.0897 148.2111 113.0887 102.6451 111.8006 73.4752 121.5361 108.8306 129.6332 109.3525 121.5973 129.0475 109.5752 105.9767 109.1222 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 140.3698 120.0 120.0 120.0 102.4349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A78 A79 4 4 9 9 10 10 15 15 -1 -2 171.2588 estimate D2E/DX2|estimate D2E/DX2 192.4251 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 41 41 2 2 41 41 2 2 7 7 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 4 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 30 26 35 36 30 1 42 1 1 1 1 1 1 1 1 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 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 30 30 30 37 41 41 2 2 2 2 7 7 7 7 41 41 41 41 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 20 20 20 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 37 37 37 43 43 43 3 4 3 4 5 8 5 8 42 43 42 43 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 21 21 21 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 43 43 43 41 37 37 179.3715 0.043 -0.6285 -179.957 0.0266 179.4797 -179.9734 -0.5203 -89.9179 90.0822 90.0821 -89.9178 -0.0926 -143.3967 120.8118 -179.425 37.2709 -58.5206 179.9792 0.1026 -18.8421 161.2812 58.2011 -121.6756 -134.5814 -12.6562 85.654 -152.4208 -24.7934 97.1317 -43.4571 72.3711 169.6826 -0.0842 -179.4844 -179.9477 0.6521 -172.5092 65.2006 -53.1271 71.8656 -50.4246 -168.7522 -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 -112.4656 127.537 5.9442 -174.2091 -30.8494 149.1506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1558.4638583711 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 48 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00125 0.00192 0.00300 0.00355 0.00420 0.00471 0.00513 0.00537 0.00601 0.00732 0.00872 0.01053 0.01294 0.01378 0.01539 0.01781 0.02104 0.02249 0.02301 0.02384 0.02679 0.03001 0.03249 0.03490 0.03595 0.04070 0.04162 0.04631 0.04765 0.04871 0.05029 0.05306 0.05428 0.05506 0.05562 0.05789 0.05887 0.06001 0.06038 0.06061 0.06117 0.06123 0.06244 0.06487 0.06813 0.08017 0.08768 0.09138 0.09501 0.10861 0.11119 0.11163 0.11586 0.11784 0.12838 0.12880 0.13074 0.13725 0.13825 0.14511 0.15277 0.15850 0.15991 0.15993 0.16054 0.16062 0.16105 0.16178 0.16201 0.16287 0.16885 0.17574 0.19395 0.20214 0.22123 0.22266 0.22848 0.23985 0.24928 0.25884 0.28161 0.30177 0.31695 0.33186 0.33306 0.33739 0.33874 0.33933 0.34104 0.34231 0.34566 0.34618 0.34863 0.34904 0.35012 0.35272 0.35275 0.35286 0.35301 0.35361 0.35437 0.35450 0.35603 0.35631 0.35887 0.36002 0.36396 0.38006 0.41869 0.42668 0.43163 0.44688 0.45169 0.45387 0.46345 0.49606 0.52459 0.53838 0.55012 0.56546 0.82546 0.85548 -3.90856161e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.55904 2.59576 2.81597 2.03759 2.48977 2.60542 4.30265 3.63059 2.03867 2.57193 2.03293 1.91913 2.75359 1.91606 2.84849 2.07653 2.06527 2.07553 2.68436 2.07262 1.81901 1.85241 2.66651 2.86691 2.06104 2.06899 2.85566 2.05901 2.06061 2.82286 2.82180 2.82058 2.05217 2.05184 2.05461 2.04987 2.05257 2.05131 2.05261 2.05099 2.05242 6.31380 2.33563 2.33344 1.86527 2.20506 2.21201 2.12641 1.95288 2.20383 1.83493 2.61796 2.00809 1.74090 1.97072 1.19645 2.12017 1.92203 2.24098 1.84966 2.11789 2.31558 1.91334 1.84775 1.90571 1.92010 1.99084 1.89653 1.89613 1.90332 1.85444 1.91551 1.89089 1.91685 1.93346 1.86817 1.93907 1.88325 2.83409 1.86638 1.89701 1.86707 1.93987 1.93888 1.94372 1.87609 2.02137 1.92194 1.92811 1.85239 1.84826 1.88545 1.87760 1.94267 1.93602 1.89255 1.90379 1.91010 1.89904 1.89510 1.89493 1.92509 1.92549 1.92348 1.91517 1.88883 1.89730 1.91419 1.92764 1.92022 1.89844 1.90882 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-0.00000 0.00018 0.00017 0.00006 0.00005 -0.00011 -0.00012 -0.00018 -0.00015 0.00002 0.00005 -0.00006 0.00019 -0.00009 -0.00007 0.00017 -0.00010 -0.00001 0.00010 -0.00045 -0.00034 0.00010 0.00021 -0.00017 -0.00005 0.00008 0.00020 0.00017 0.00029 0.00141 0.00135 0.00197 -0.00010 -0.00008 0.00001 0.00003 0.00002 0.00004 0.00002 0.00002 0.00003 0.00002 0.00018 0.00017 0.00018 0.00018 0.00017 0.00018 0.00018 0.00018 0.00018 0.00002 0.00002 0.00002 -0.00129 -0.00021 -0.00023 -0.00025 0.00016 0.00016 0.00017 0.00019 0.00019 0.00020 0.00019 0.00019 0.00020 0.00032 0.00034 0.00031 0.00032 0.00034 0.00031 0.00031 0.00033 0.00031 0.00042 0.00042 0.00042 0.00041 0.00042 0.00041 0.00043 0.00043 0.00043 0.00033 0.00031 0.00035 0.00033 0.00031 0.00035 0.00033 0.00031 0.00035 0.00032 0.00032 0.00031 0.00033 0.00032 0.00031 0.00032 0.00031 0.00030 -0.00027 -0.00025 -0.00023 0.00002 -0.00018 -0.00014 2.55903 2.59576 2.81595 2.03759 2.48979 2.60543 4.30314 3.62990 2.03867 2.57192 2.03292 1.91913 2.75360 1.91606 2.84849 2.07654 2.06526 2.07553 2.68436 2.07262 1.81900 1.85246 2.66650 2.86690 2.06104 2.06900 2.85567 2.05901 2.06061 2.82286 2.82180 2.82058 2.05217 2.05184 2.05461 2.04988 2.05257 2.05131 2.05260 2.05099 2.05242 6.31408 2.33562 2.33343 1.86527 2.20509 2.21197 2.12642 1.95288 2.20382 1.83493 2.61737 2.00799 1.74133 1.97076 1.19681 2.12017 1.92203 2.24098 1.84966 2.11789 2.31557 1.91334 1.84775 1.90570 1.92009 1.99086 1.89653 1.89611 1.90332 1.85445 1.91551 1.89089 1.91685 1.93347 1.86817 1.93907 1.88325 2.83435 1.86637 1.89697 1.86710 1.93987 1.93889 1.94370 1.87609 2.02137 1.92194 1.92810 1.85238 1.84825 1.88546 1.87759 1.94267 1.93604 1.89257 1.90379 1.91008 1.89904 1.89510 1.89493 1.92509 1.92550 1.92349 1.91514 1.88883 1.89735 1.91418 1.92762 1.92023 1.89844 1.90882 1.89053 1.92780 1.92401 1.91372 2.79284 1.98937 1.99105 2.30269 0.83870 2.92307 3.44052 3.12949 -0.00023 0.03005 -3.09967 0.00271 3.13423 3.10193 -0.04973 -0.07326 3.05611 3.11868 -0.03514 -0.00230 -2.53273 2.17700 -3.13139 0.62137 -0.95209 -3.13523 0.00406 -0.28938 2.84990 0.94546 -2.19844 -2.49712 -0.33507 1.35790 -2.76322 -0.61555 1.54651 -0.85126 1.25523 2.85805 -0.00422 -3.13412 3.13486 0.00496 -3.00752 1.14010 -0.92496 1.25875 -0.87682 -2.94188 -1.01508 -3.12822 1.03416 1.17556 -0.93758 -3.05839 -3.09350 1.07655 -1.04425 3.13889 1.03690 -1.03722 0.52541 -1.26780 2.92047 0.87725 3.09422 -1.08768 0.99359 -1.13924 0.96205 3.04332 0.95148 3.05276 -1.14916 3.13504 -1.07710 1.05418 0.99653 3.06757 -1.08433 -1.00482 1.06622 -3.08569 -1.04597 3.14151 1.05013 3.13427 1.03856 -1.05282 1.05539 -1.04032 -3.13170 1.13221 -3.06278 -0.97755 -3.08895 -1.00075 1.08448 -1.01403 1.07417 -3.12379 0.94261 -1.16421 3.03399 -1.12245 3.05391 0.96894 3.09278 0.98595 -1.09902 -1.55456 2.62657 0.51097 -2.69984 -1.50971 1.61687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001787 0.000524 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.926704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 37 41 41 2 7 41 3 4 5 9 20 6 7 8 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 43 42 43 1.3542 1.3736 1.4901 1.0782 1.3175 1.3787 2.2769 1.9212 1.0788 1.361 1.0758 1.0156 1.4571 1.0139 1.5074 1.0989 1.0929 1.0983 1.4205 1.0968 0.9626 0.9803 1.4111 1.5171 1.0907 1.0949 1.5112 1.0896 1.0904 1.4938 1.4932 1.4926 1.086 1.0858 1.0873 1.0847 1.0862 1.0855 1.0862 1.0853 1.0861 3.3411 1.236 1.2348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 7 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 4 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 30 1 1 42 37 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 37 41 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 4 9 10 15 -1 167.5029 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 7 7 41 41 2 2 41 41 2 2 7 7 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 4 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 30 26 35 36 30 1 1 1 1 1 1 1 1 1 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 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 30 30 30 37 41 2 2 2 2 7 7 7 7 41 41 41 41 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 20 20 20 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 37 37 37 43 43 3 4 3 4 5 8 5 8 42 43 42 43 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 21 21 21 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 43 43 43 41 37 179.3063 -0.0133 1.7117 -177.6079 0.1517 179.5756 177.7339 -2.8422 -4.1869 175.1108 178.6858 -2.0164 -0.1286 -145.1253 124.7378 -179.4116 35.5917 -54.5452 -179.635 0.2267 -16.5547 163.307 54.1647 -125.9736 -143.0648 -19.1948 77.7975 -158.3325 -35.2781 88.5918 -48.8543 71.8421 163.6413 -0.2359 -179.5668 179.6136 0.2827 -172.3194 65.3211 -52.9974 72.1196 -50.2399 -168.5584 -58.1703 -179.2438 59.2429 67.3439 -53.7296 -175.2429 -177.2548 61.6717 -59.8416 179.8443 59.409 -59.4295 30.1779 -72.6277 167.3439 50.2773 177.2767 -62.3283 56.9188 -65.2843 55.1108 174.3579 54.5045 174.8996 -65.8533 179.6067 -61.7327 60.3821 57.079 175.7396 -62.1456 -57.5899 61.0707 -176.8145 -59.9537 179.971 60.144 179.5567 59.4814 -60.3455 60.4444 -59.6309 -179.4578 64.8517 -175.5022 -56.0292 -177.0028 -57.3568 62.1162 -58.1187 61.5274 -178.9996 53.9891 -66.7227 173.8173 -64.3302 174.958 55.498 177.1852 56.4734 -62.9866 -89.0544 150.5054 29.2892 -154.6906 -86.4894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/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;2.6135,1.1786,-.7094;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;-2.788,3.3345,-.4298;-2.8439,4.5395,-.788;-3.8463,2.6645,-.3082; 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 4.411726 3.419482 3.853724 2.201206 2.836081 2.749750 4.109078 5.020070 0.000000 5.385208 4.432667 4.852971 3.197270 3.652978 3.320988 4.970692 5.804685 1.018123 0.000000 6.123366 5.177701 5.601024 3.888892 4.257771 3.767440 5.627461 6.420411 2.037503 1.456438 0.000000 5.900941 4.835114 5.062914 3.746424 4.419121 4.228536 5.666106 6.554974 1.622675 1.013995 2.029031 0.000000 7.505601 6.611389 7.053050 5.303444 5.523859 4.865921 6.898709 7.599627 3.313470 2.429552 1.507410 2.720013 0.000000 6.359631 5.287239 5.533088 4.117043 4.736582 4.428810 6.053791 6.928985 2.483421 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 2.325874 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 3.625193 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 4.402315 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 3.575513 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 5.190171 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 2.431201 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 3.208112 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 4.352957 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 4.889070 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 5.176490 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 4.454960 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 6.255146 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 5.217817 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 4.380050 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 6.947665 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 6.415815 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 7.231076 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 7.113763 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 7.944605 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 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0.4186208 0.1819252 0.1416132 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= 811 807 807 807 811 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= 813 809 812 813 813 MxSgAt= 43 MxSgA2= 43. 1 -3.11472829e-02 6.39285296e+00 7.05677452e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 6 1 7 6 1 6 1 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 0.021554130 -0.008685311 0.009198708 0.018889924 -0.019094407 -0.036479244 -0.002092601 0.002026468 0.002578001 -0.029290201 0.016479339 -0.003668555 -0.014540443 0.007515187 -0.003201597 -0.003318701 0.001893566 0.000430800 0.004742874 0.006133370 0.033308601 -0.001009086 -0.000208614 -0.002965727 0.002579781 -0.000588609 -0.000559125 -0.001396054 0.000385728 0.000103530 -0.000157417 -0.000584073 0.000190680 -0.000214447 0.000162324 -0.000010829 0.000096534 0.000083563 0.000143892 -0.000009555 0.000150832 0.000033178 0.000013238 0.000109696 0.000064015 -0.000056540 0.000009811 0.000026032 -0.000149721 0.000166319 -0.000188646 0.000003552 0.000021209 -0.000016304 0.000065214 -0.000000345 0.000027890 0.000433319 -0.007066015 -0.000893031 0.001197315 0.004783834 0.000617034 -0.000835496 -0.000092161 -0.000513883 -0.001747967 -0.001144662 -0.000286432 0.000030472 0.000291114 0.000129270 0.000001939 -0.000088982 0.000007615 -0.000365358 -0.002090552 -0.000756286 0.000458493 0.000314585 0.000192524 -0.000692934 -0.001394317 0.000776450 0.000604327 -0.000041491 -0.000287531 0.006272106 -0.004746669 -0.003352480 0.000540839 -0.000536256 0.000967237 -0.000046262 -0.000059589 0.000073194 0.000014071 0.000279843 -0.000123261 -0.000212723 0.000013116 0.000073495 -0.000716634 -0.002654933 -0.000226832 0.000221628 0.001100124 0.000383935 -0.005203569 -0.005744336 -0.000208315 -0.000210036 -0.000533020 0.000081123 0.000016589 0.000122015 -0.000045216 0.000099291 0.000036759 0.000022390 -0.068454003 0.040108560 -0.014714945 0.037404859 -0.019240327 0.007822762 0.035479252 -0.007592695 0.011245883 0.068454003 0.010903457 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.775529071687 -953.775529649951 -0.000000578264 -953.775529647736 0.000000002215 -953.775529651901 -0.000000004165 -953.775529652642 -0.000000000741 -953.775529652693 -0.000000000050 -953.775529653 6 9.498662574284e+02 -5.329147226463e+03 1.874824376801e+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) PT148466.100S Mon Jun 9 14:04:42 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 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 -0.267299 0.285763 0.161885 -0.693745 0.037215 0.132074 -0.026818 0.144347 0.230580 -0.617130 0.148331 0.199179 0.184073 0.025522 0.037604 0.026956 -0.638013 0.024687 0.370370 0.364731 -0.639737 0.121436 -0.105526 0.077388 0.097847 0.171291 0.115966 0.090096 -0.137807 -0.181141 -0.163897 0.125217 0.125055 0.117039 0.136749 0.119599 0.073723 0.125677 0.129719 0.124537 0.797859 -0.742105 -0.709297 -0.00000 -18.96383 -18.96121 -18.92086 -18.92043 -14.30841 -14.22187 -14.16687 -14.14350 -10.16793 -10.10182 -10.09996 -10.09781 -10.09399 -10.09339 -10.09258 -10.08213 -10.06900 -10.06118 -10.05897 -1.03048 -0.99817 -0.99065 -0.98415 -0.97108 -0.94127 -0.84179 -0.83711 -0.73555 -0.70935 -0.70831 -0.70573 -0.67960 -0.63236 -0.59178 -0.57610 -0.55580 -0.55423 -0.52506 -0.49619 -0.49220 -0.48359 -0.47617 -0.46536 -0.45149 -0.44428 -0.42896 -0.42373 -0.41374 -0.40608 -0.40488 -0.39771 -0.38963 -0.38018 -0.37714 -0.37556 -0.37270 -0.37210 -0.36570 -0.36436 -0.36311 -0.36041 -0.35755 -0.35085 -0.32401 -0.30702 -0.29760 -0.26915 -0.26284 -0.24806 -0.24454 -0.23946 -0.23624 -0.22062 -0.21542 -0.20888 -0.02876 0.01897 0.02246 0.04297 0.05674 0.05736 0.06303 0.06671 0.06904 0.07110 0.07540 0.08082 0.08265 0.08864 0.09798 0.10506 0.10970 0.11028 0.11379 0.12350 0.12467 0.13365 0.13595 0.13686 0.14051 0.14557 0.14905 0.15299 0.15567 0.16682 0.17079 0.17561 0.18187 0.18594 0.18693 0.19094 0.19463 0.20011 0.20473 0.21131 0.21693 0.22571 0.23042 0.23868 0.24117 0.25102 0.25148 0.26295 0.26423 0.27046 0.27795 0.28133 0.29127 0.29757 0.30066 0.30379 0.31030 0.31465 0.32410 0.32828 0.32999 0.33561 0.34043 0.34716 0.34900 0.35113 0.35459 0.36170 0.36619 0.36889 0.37834 0.38287 0.38677 0.39037 0.39482 0.39977 0.40410 0.40465 0.40989 0.41267 0.42158 0.42307 0.42318 0.42756 0.42790 0.43058 0.43312 0.43806 0.44140 0.44182 0.44654 0.45328 0.45807 0.46075 0.46736 0.47384 0.47638 0.48296 0.48556 0.48922 0.50469 0.51112 0.51544 0.52197 0.52514 0.53475 0.53815 0.54237 0.54703 0.55246 0.55940 0.56712 0.57404 0.57727 0.58235 0.59118 0.59940 0.60277 0.60995 0.62147 0.62488 0.62635 0.63751 0.64430 0.64698 0.66352 0.66680 0.67421 0.67920 0.68665 0.69786 0.69972 0.70841 0.72091 0.72741 0.74007 0.74176 0.75746 0.76640 0.77349 0.77930 0.78715 0.79486 0.79842 0.80198 0.81354 0.82139 0.82429 0.83734 0.84995 0.85298 0.86488 0.87295 0.87520 0.87986 0.88589 0.89165 0.89716 0.90445 0.90765 0.93430 0.94033 0.95365 0.96410 0.97199 0.97950 0.98554 0.99051 0.99577 1.01139 1.02116 1.02337 1.03576 1.03902 1.05837 1.05942 1.07201 1.08998 1.10610 1.11026 1.11621 1.13134 1.13835 1.14606 1.16002 1.17438 1.17976 1.19514 1.20438 1.20565 1.21335 1.22132 1.23097 1.24336 1.25988 1.27791 1.28254 1.30082 1.33036 1.36419 1.36473 1.37168 1.37769 1.38020 1.39192 1.39506 1.40057 1.40555 1.41265 1.42572 1.43233 1.44270 1.45126 1.46116 1.46734 1.47451 1.48564 1.49097 1.49908 1.50525 1.51951 1.52221 1.52705 1.53216 1.53439 1.53824 1.54476 1.55647 1.55760 1.56017 1.56162 1.57070 1.57484 1.58584 1.59233 1.59369 1.59781 1.59935 1.61596 1.62215 1.63299 1.64481 1.65537 1.66211 1.67231 1.68136 1.69790 1.70451 1.71740 1.72000 1.72324 1.74309 1.76031 1.77191 1.78005 1.78398 1.78497 1.80147 1.80368 1.80860 1.81887 1.82378 1.82985 1.83196 1.84347 1.85101 1.86098 1.87873 1.89117 1.89936 1.90486 1.91196 1.91487 1.91801 1.92972 1.95209 1.95377 1.96668 1.97388 1.97708 1.99980 2.00267 2.01785 2.02577 2.03592 2.05042 2.05428 2.05930 2.06805 2.08584 2.08968 2.09437 2.10732 2.11421 2.12268 2.12950 2.13496 2.15280 2.15734 2.16070 2.18346 2.20590 2.21081 2.21743 2.23102 2.24818 2.26425 2.27272 2.27298 2.27839 2.28207 2.28902 2.29788 2.31048 2.31532 2.32216 2.33756 2.34441 2.36030 2.36529 2.37537 2.37862 2.39365 2.39907 2.40910 2.41480 2.42425 2.42958 2.43332 2.43869 2.44549 2.45519 2.46233 2.46686 2.47948 2.48999 2.49902 2.50795 2.52061 2.53330 2.53607 2.53915 2.54777 2.55644 2.56128 2.57492 2.57855 2.58899 2.59110 2.60590 2.61218 2.61743 2.62865 2.63581 2.64378 2.65371 2.66217 2.67048 2.67600 2.68985 2.69098 2.70279 2.71652 2.71903 2.73801 2.74446 2.76117 2.76550 2.77423 2.77794 2.78345 2.79500 2.80627 2.80980 2.81984 2.83074 2.84112 2.84935 2.86115 2.86403 2.86945 2.87498 2.88265 2.89139 2.90304 2.90451 2.90998 2.91771 2.93835 2.94597 2.95174 2.95723 2.96625 2.97400 2.97818 2.99228 3.00798 3.01655 3.02971 3.04270 3.05134 3.05411 3.06537 3.07499 3.07904 3.08143 3.09486 3.09658 3.11021 3.11571 3.12379 3.13307 3.13834 3.14113 3.14959 3.15410 3.17027 3.17717 3.19040 3.20306 3.20966 3.21348 3.21729 3.22614 3.24657 3.26070 3.26739 3.28003 3.28231 3.29539 3.29987 3.30589 3.31085 3.32731 3.34456 3.35315 3.35822 3.36600 3.36733 3.37356 3.37656 3.39599 3.39690 3.40196 3.41068 3.41752 3.41975 3.43360 3.44248 3.44765 3.45183 3.46242 3.47332 3.47582 3.48422 3.49392 3.50183 3.50560 3.51071 3.51559 3.52589 3.53902 3.54956 3.55780 3.56025 3.56914 3.58963 3.59370 3.59843 3.62562 3.62751 3.63212 3.64822 3.65862 3.66627 3.67322 3.68365 3.68925 3.70912 3.71646 3.73660 3.74919 3.77514 3.78294 3.80029 3.81206 3.83628 3.84167 3.85471 3.87183 3.87720 3.89600 3.90724 3.92527 3.93184 3.94038 3.95845 3.98155 3.99067 3.99708 4.00908 4.01183 4.05277 4.06342 4.09534 4.11886 4.12771 4.13719 4.14617 4.17624 4.18361 4.19543 4.21830 4.22287 4.23543 4.24807 4.25258 4.27555 4.31589 4.32390 4.34041 4.34375 4.35368 4.36032 4.38010 4.38782 4.41567 4.42935 4.43765 4.46085 4.48379 4.49019 4.51280 4.53370 4.55467 4.58182 4.61843 4.63305 4.63474 4.69326 4.70788 4.75187 4.78064 4.79623 4.81336 4.86301 4.89892 4.91764 4.93518 4.94518 4.94710 4.99129 5.01734 5.04465 5.08571 5.12202 5.18416 5.18976 5.19656 5.21571 5.25492 5.29634 5.30762 5.31508 5.31998 5.32248 5.32980 5.33994 5.35657 5.36700 5.37925 5.38514 5.39642 5.39691 5.40522 5.40978 5.42169 5.43202 5.44243 5.45940 5.49249 5.49908 5.51055 5.51439 5.53763 5.54032 5.57476 5.59545 5.60588 5.63575 5.65564 5.66476 5.67767 5.70652 5.76508 5.77100 5.79790 5.81505 5.84206 5.85329 5.89172 5.91218 5.91781 5.95731 5.96784 5.99651 6.03562 6.04567 6.06680 6.10846 6.14106 6.25793 6.29196 6.31767 6.32867 6.40032 6.46278 6.48775 6.56436 6.57773 6.60096 6.61694 6.63443 6.66406 6.83469 6.86117 6.86576 6.94016 6.95947 7.00414 7.07269 7.11618 7.14907 7.20943 7.30908 7.32574 7.37006 7.39879 7.61725 22.47677 22.49833 22.52782 22.55575 22.57354 22.60057 22.63061 22.64622 22.96119 23.08590 23.78028 32.14001 32.53780 32.72015 33.05488 43.95543 44.10208 44.11467 44.14343 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 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 -0.283199 0.301233 0.162762 -0.726564 0.046336 0.124787 -0.039913 0.144858 0.220772 -0.608830 0.147825 0.198964 0.181202 0.028291 0.038017 0.026918 -0.638195 0.025681 0.370422 0.356594 -0.632806 0.124598 -0.109194 0.079005 0.098737 0.156118 0.119644 0.109767 -0.133008 -0.167932 -0.168715 0.127281 0.124231 0.124137 0.144903 0.135391 0.063734 0.129707 0.132387 0.126407 0.831878 -0.748149 -0.746082 -0.00000 -3.07602782e-02 7.00457777e+00 6.09860575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0782 17.8039 1.5501 17.8714 -126.4770 -118.1954 -111.4743 62.0934 3.0465 2.8276 -7.7614 0.5201 7.2413 62.0934 3.0465 2.8276 -264.1902 174.1473 3.3192 15.9951 181.7543 23.0873 -22.1020 25.6640 3.9522 3.2174 -5229.2460 -2513.7654 -634.7093 733.6490 -150.1293 388.4659 34.2495 21.2450 11.9202 -1814.3382 -1164.3139 -546.9059 55.3497 2.8661 106.0281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -953.7755297 5.201E-9 5.491E-6 15.0342052,-20.2564768,5.2222716,42.7385264,-3.6480598,0.5100691 C01 [X(C11H24N4O4)] -1.5716093 -6.810621 0.7631982 -0.000010204 0.000007239 -0.000016487 0.000004298 0.000000587 -0.000004460 -0.000002197 -0.000001242 0.000002597 0.000008131 -0.000017716 0.000003328 -0.000008360 0.000014244 0.000009912 0.000001564 0.000001814 -0.000002319 0.000007854 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0.000000355 0.000001503 0.000001220 -0.000002314 0.000002939 0.000002977 -0.000001015 0.000002983 0.000005334 -0.000002602 -0.000003215 0.000004327 -0.000002282 0.000000420 0.000002033 -0.000002160 0.000002030 0.000002610 -0.000001324 0.000002950 0.000003511 0.000013767 -0.000002160 0.000023121 -0.000001346 0.000002553 -0.000007318 0.000003574 0.000004347 0.000005292 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4217,2.8399,-.0989;-.7239,2.1853,-1.0573;-1.0899,2.0981,-2.0678;.4018,1.6849,-.5901;.4286,2.041,.7416;1.2519,1.7652,1.382;-.689,2.7497,1.0595;-1.0305,3.2011,1.9743;2.5933,1.1444,-.8888;3.5708,.9754,-.6714;3.7139,-.3325,-.0452;4.0565,.9738,-1.5614;5.1256,-.5153,.4508;3.4614,-1.1748,-.7041;3.0273,-.3912,.803;5.8295,-.4095,-.3857;5.2298,-1.8049,1.0371;5.3692,.2696,1.1771;6.1336,-1.9158,1.3493;.6286,-.2031,-.8643;.4662,-1.1694,-.891;-.9209,-1.3482,-1.0781;-1.6354,-.9911,.2116;-1.0751,-2.3969,-1.3348;-1.287,-.7469,-1.9167;-3.1442,-1.0648,.1702;-1.3214,-1.6607,1.0118;-1.3943,.0292,.5113;-3.6515,-.6902,1.5244;-3.7071,-.1061,-.8267;-3.6016,-2.4474,-.1569;-3.2519,-1.3888,2.2535;-4.7362,-.7374,1.5127;-3.322,.321,1.7501;-3.3942,-.3907,-1.8256;-4.7905,-.1425,-.7587;-3.353,.8919,-.5884;-3.1464,-3.1412,.5439;-3.312,-2.6911,-1.1741;-4.6836,-2.4791,-.0678;-2.7564,3.4822,-.2616;-3.1915,3.4506,-1.418;-3.2286,3.9349,.7857; Gaussian 16 GINC-C0301 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;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4217,2.8399,-.0989;-.7239,2.1853,-1.0573;-1.0899,2.0981,-2.0678;.4018,1.6849,-.5901;.4286,2.041,.7416;1.2519,1.7652,1.382;-.689,2.7497,1.0595;-1.0305,3.2011,1.9743;2.5933,1.1444,-.8888;3.5708,.9754,-.6714;3.7139,-.3325,-.0452;4.0565,.9738,-1.5614;5.1256,-.5153,.4508;3.4614,-1.1748,-.7042;3.0273,-.3912,.803;5.8295,-.4095,-.3857;5.2298,-1.8049,1.0371;5.3692,.2696,1.1771;6.1336,-1.9158,1.3493;.6286,-.2031,-.8643;.4662,-1.1694,-.891;-.9209,-1.3482,-1.0781;-1.6354,-.9911,.2116;-1.0751,-2.3969,-1.3348;-1.287,-.7469,-1.9167;-3.1442,-1.0648,.1702;-1.3214,-1.6607,1.0118;-1.3943,.0292,.5113;-3.6515,-.6902,1.5244;-3.7071,-.1061,-.8267;-3.6016,-2.4474,-.1569;-3.2519,-1.3888,2.2535;-4.7362,-.7374,1.5127;-3.322,.321,1.7501;-3.3942,-.3907,-1.8256;-4.7905,-.1425,-.7587;-3.353,.8919,-.5884;-3.1464,-3.1412,.5439;-3.312,-2.6911,-1.1741;-4.6836,-2.4791,-.0678;-2.7564,3.4822,-.2616;-3.1915,3.4506,-1.418;-3.2286,3.9349,.7857; 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 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 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 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 2 0 1 2 0 1 0 1 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 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 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 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 37 41 41 2 7 41 3 4 5 9 20 6 7 8 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 43 42 43 1.3542 1.3736 1.4901 1.0782 1.3175 1.3787 2.2769 1.9212 1.0788 1.361 1.0758 1.0156 1.4571 1.0139 1.5074 1.0989 1.0929 1.0983 1.4205 1.0968 0.9626 0.9803 1.4111 1.5171 1.0907 1.0949 1.5112 1.0896 1.0904 1.4938 1.4932 1.4926 1.086 1.0858 1.0873 1.0847 1.0862 1.0855 1.0862 1.0853 1.0861 3.3411 1.236 1.2348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 7 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 4 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 30 1 1 42 37 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 37 41 41 41 43 7 41 41 3 4 4 5 9 20 9 20 20 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 21 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 43 42 43 43 41 106.8722 126.3405 126.7387 121.8341 111.8916 126.2704 105.1339 149.9979 115.0551 99.7464 112.914 68.5517 121.4766 110.1243 128.3989 105.9775 121.3464 132.6729 109.6263 105.8682 109.1889 110.0137 114.067 108.6634 108.64 109.052 106.2517 109.7509 108.3398 109.8273 110.7793 107.0382 111.1008 107.9024 162.3815 106.9355 108.6907 106.9751 111.1465 111.0895 111.3668 107.4919 115.8157 110.1188 110.4723 106.1339 105.8973 108.0282 107.5784 111.3068 110.926 108.4353 109.0789 109.4409 108.8072 108.5811 108.5718 110.2995 110.3226 110.2073 109.7311 108.2219 108.7071 109.6748 110.4456 110.0207 108.7725 109.3671 108.3199 110.4549 110.238 109.6476 160.026 113.9837 114.0761 131.9354 48.0499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 4 4 9 9 10 10 15 15 -1 -2 167.5029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 197.1083 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 41 41 2 2 41 41 2 2 7 7 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 4 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 30 26 35 36 30 1 42 1 1 1 1 1 1 1 1 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 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 30 30 30 37 41 41 2 2 2 2 7 7 7 7 41 41 41 41 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 20 20 20 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 37 37 37 43 43 43 3 4 3 4 5 8 5 8 42 43 42 43 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 21 21 21 1 8 1 8 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 43 43 43 41 37 37 179.3063 -0.0133 1.7117 -177.6079 0.1517 179.5756 177.7339 -2.8422 -4.1869 175.1108 178.6858 -2.0164 -0.1286 -145.1253 124.7378 -179.4116 35.5917 -54.5452 -179.635 0.2267 -16.5547 163.307 54.1647 -125.9736 -143.0648 -19.1948 77.7975 -158.3325 -35.2781 88.5918 -48.8543 71.8421 163.6413 -0.2359 -179.5668 179.6136 0.2827 -172.3194 65.3211 -52.9974 72.1196 -50.2399 -168.5584 -58.1703 -179.2438 59.2429 67.3439 -53.7296 -175.2429 -177.2548 61.6717 -59.8416 179.8443 59.409 -59.4295 30.1779 -72.6277 167.3439 50.2773 177.2767 -62.3283 56.9188 -65.2843 55.1108 174.3579 54.5045 174.8996 -65.8533 179.6067 -61.7327 60.3821 57.079 175.7396 -62.1456 -57.5899 61.0707 -176.8145 -59.9537 179.971 60.144 179.5567 59.4814 -60.3455 60.4444 -59.6309 -179.4578 64.8517 -175.5022 -56.0292 -177.0028 -57.3568 62.1162 -58.1187 61.5274 -178.9996 53.9891 -66.7227 173.8173 -64.3302 174.958 55.498 177.1852 56.4734 -62.9866 -89.0544 150.5054 29.2892 -154.6906 -86.4894 92.6481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00035 0.00085 0.00088 0.00150 0.00176 0.00218 0.00243 0.00301 0.00314 0.00343 0.00395 0.00412 0.00453 0.00504 0.00674 0.00693 0.00708 0.00997 0.01036 0.01173 0.01283 0.01472 0.01512 0.02116 0.02314 0.02850 0.03596 0.03749 0.03999 0.04365 0.04385 0.04439 0.04486 0.04555 0.04598 0.04624 0.04653 0.04727 0.04859 0.04895 0.05063 0.05219 0.05704 0.05848 0.06368 0.06945 0.07269 0.07503 0.08201 0.08525 0.09057 0.09285 0.09957 0.10021 0.10200 0.10259 0.11009 0.11943 0.12199 0.12459 0.12648 0.13156 0.13405 0.13966 0.14462 0.14658 0.14678 0.15902 0.16016 0.16746 0.17447 0.17628 0.17828 0.18454 0.18723 0.19222 0.20182 0.22409 0.23268 0.24587 0.25010 0.27570 0.28483 0.29749 0.29874 0.30442 0.31277 0.31589 0.31941 0.32289 0.32993 0.33523 0.33569 0.33862 0.34336 0.34549 0.34784 0.35109 0.35268 0.35403 0.35430 0.35476 0.35505 0.35522 0.35617 0.35645 0.35983 0.36489 0.37363 0.37751 0.38003 0.39225 0.39355 0.42823 0.44145 0.44400 0.44880 0.45644 0.52295 0.55814 0.59669 0.80211 Angle between quadratic step and forces= 71.15 degrees. 1 2 3 0.00392790 0.00002380 0.00000000 0.00000825 0.00000294 0.00000294 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.55904 2.59576 2.81597 2.03759 2.48977 2.60542 4.30265 3.63059 2.03867 2.57193 2.03293 1.91913 2.75359 1.91606 2.84849 2.07653 2.06527 2.07553 2.68436 2.07262 1.81901 1.85241 2.66651 2.86691 2.06104 2.06899 2.85566 2.05901 2.06061 2.82286 2.82180 2.82058 2.05217 2.05184 2.05461 2.04987 2.05257 2.05131 2.05261 2.05099 2.05242 6.31380 2.33563 2.33344 1.86527 2.20506 2.21201 2.12641 1.95288 2.20383 1.83493 2.61796 2.00809 1.74090 1.97072 1.19645 2.12017 1.92203 2.24098 1.84966 2.11789 2.31558 1.91334 1.84775 1.90571 1.92010 1.99084 1.89653 1.89613 1.90332 1.85444 1.91551 1.89089 1.91685 1.93346 1.86817 1.93907 1.88325 2.83409 1.86638 1.89701 1.86707 1.93987 1.93888 1.94372 1.87609 2.02137 1.92194 1.92811 1.85239 1.84826 1.88545 1.87760 1.94267 1.93602 1.89255 1.90379 1.91010 1.89904 1.89510 1.89493 1.92509 1.92549 1.92348 1.91517 1.88883 1.89730 1.91419 1.92764 1.92022 1.89844 1.90882 1.89054 1.92780 1.92402 1.91371 2.79298 1.98939 1.99100 2.30271 0.83863 2.92348 3.44019 3.12949 -0.00023 0.02987 -3.09984 0.00265 3.13419 3.10204 -0.04961 -0.07308 3.05626 3.11866 -0.03519 -0.00224 -2.53291 2.17709 -3.13132 0.62119 -0.95199 -3.13522 0.00396 -0.28893 2.85025 0.94535 -2.19865 -2.49695 -0.33501 1.35782 -2.76342 -0.61572 1.54622 -0.85267 1.25388 2.85608 -0.00412 -3.13403 3.13485 0.00493 -3.00754 1.14007 -0.92498 1.25872 -0.87685 -2.94190 -1.01526 -3.12839 1.03398 1.17537 -0.93776 -3.05857 -3.09368 1.07637 -1.04443 3.13888 1.03688 -1.03724 0.52670 -1.26759 2.92070 0.87750 3.09406 -1.08783 0.99342 -1.13943 0.96186 3.04312 0.95128 3.05257 -1.14936 3.13473 -1.07744 1.05387 0.99622 3.06723 -1.08464 -1.00513 1.06588 -3.08599 -1.04639 3.14109 1.04971 3.13386 1.03815 -1.05323 1.05495 -1.04075 -3.13213 1.13188 -3.06309 -0.97789 -3.08928 -1.00106 1.08413 -1.01436 1.07385 -3.12413 0.94229 -1.16453 3.03368 -1.12277 3.05359 0.96862 3.09246 0.98565 -1.09932 -1.55429 2.62682 0.51119 -2.69986 -1.50953 1.61701 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-1.16392 3.03430 -1.12211 3.05423 0.96927 3.09318 0.98635 -1.09862 -1.56234 2.61874 0.50307 -2.69419 -1.50837 1.61819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.020259 0.003934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.756623e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 733 A 733 1161 828 75 75 1550.6758517196 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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3.629942 2.609527 1.086174 2.662369 3.604703 2.348614 2.943712 1.774773 0.000000 2.786453 2.967270 2.960622 3.837613 4.170160 5.084305 3.641951 4.158541 5.959232 6.924820 7.192802 7.473597 8.657182 7.121867 6.655201 9.276505 9.142253 8.920879 10.081394 4.138673 4.350604 3.342641 2.671319 4.069749 2.952696 2.108985 3.633689 2.406244 2.656327 1.085505 3.376239 3.645291 2.997079 2.407393 1.782592 1.779160 0.000000 6.257890 6.066561 6.204856 6.096410 6.298781 6.642258 6.403653 6.837189 7.304942 7.971433 7.436383 8.558431 8.679241 7.006171 6.763476 9.428279 8.496462 9.195111 9.395126 4.986565 4.358657 3.286167 2.648831 2.893797 3.904414 2.109764 2.396088 3.622482 2.687682 3.377076 1.086193 2.450459 3.040466 3.670472 3.638832 3.659551 4.194148 0.000000 5.943154 5.521816 5.354681 5.769078 6.328888 6.871756 6.439794 7.059403 7.047286 7.814657 7.496756 8.238691 8.863819 6.956907 7.027537 9.454861 8.867825 9.468787 9.807580 4.670600 4.082986 2.744114 2.760655 2.261941 2.903770 2.116649 3.130876 3.730732 3.376466 2.637930 1.085339 3.667187 3.614462 4.198071 2.392227 2.975568 3.630799 1.783746 0.000000 6.239594 6.197908 6.153481 6.593346 6.871742 7.439449 6.675876 7.055423 8.170440 8.968428 8.667577 9.515376 10.017240 8.273233 8.035935 10.719569 9.997569 10.495915 10.924161 5.833860 5.377152 4.056832 3.403447 3.825420 4.237418 2.103927 3.624815 4.176861 2.607667 2.675891 1.086093 2.937133 2.352456 3.605400 3.018913 2.438955 3.661300 1.782016 1.774894 0.000000 1.490145 2.538884 2.820488 3.648580 3.637035 4.660027 2.560491 2.838472 5.871775 6.817995 7.514248 7.375448 8.866373 7.781015 7.041881 9.427516 9.665387 8.855303 10.524526 5.040099 5.693773 5.231430 4.635784 6.208234 4.773151 4.583840 5.489023 3.791464 4.625998 3.754870 5.990396 5.504297 4.987233 3.789461 4.225170 4.186011 2.678061 6.683539 6.264995 6.268005 0.000000 2.290283 2.796442 2.582297 4.088382 4.444836 5.515829 3.590544 4.029875 6.249998 7.239660 7.992601 7.660874 9.401829 8.134186 7.639797 9.866338 10.225799 9.494191 11.109199 5.315002 5.916203 5.319684 4.980503 6.219263 4.636182 4.786755 5.960355 4.319435 5.100528 3.642183 6.045181 6.074767 5.339859 4.455150 3.868158 3.987656 2.694611 6.877669 6.147648 6.261784 1.235961 0.000000 2.290533 3.568048 4.011243 4.487178 4.118778 5.013794 2.815931 2.604394 6.669723 7.557328 8.191459 8.206693 9.471450 8.548951 7.606058 10.114090 10.225136 9.354695 11.054391 5.892644 6.520538 6.058878 5.208934 7.016121 5.743799 5.038124 5.915969 4.323630 4.702801 4.377064 6.462280 5.522362 4.963037 3.741556 5.055406 4.631359 3.341120 7.080684 6.910220 6.632060 1.234801 2.256586 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;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4532,-2.0217,.0559;.6611,-1.5628,-.942;1.0343,-1.4172,-1.9431;-.5644,-1.3197,-.524;-.5585,-1.6435,.8161;-1.4453,-1.547,1.4229;.6777,-2.0741,1.1884;1.0789,-2.4166,2.126;-2.8091,-1.2951,-.9047;-3.8068,-1.3467,-.722;-4.2633,-.0917,-.1392;-4.2479,-1.4743,-1.626;-5.6968,-.2219,.3083;-4.1832,.7714,-.8146;-3.6386,.1391,.7274;-6.3281,-.5023,-.5456;-6.1098,1.0233,.8531;-5.7835,-1.0255,1.0496;-7.026,.9338,1.1343;-1.2005,.4617,-.8603;-1.259,1.439,-.9106;.0581,1.9224,-1.0608;.7876,1.7643,.2599;-.0186,2.973,-1.3434;.5803,1.4013,-1.8698;2.2416,2.1762,.262;.3023,2.3629,1.0302;.7718,.7227,.5821;2.771,1.9556,1.6414;3.0415,1.348,-.6888;2.3875,3.6189,-.0916;2.1982,2.5615,2.3372;3.8169,2.2464,1.6611;2.6696,.9013,1.8867;2.7088,1.5327,-1.7046;4.0857,1.6298,-.5891;2.9128,.3012,-.432;1.7627,4.207,.5744;2.0874,3.7686,-1.1238;3.4306,3.8963,.0293;2.9033,-2.3491,-.0474;3.3616,-2.2452,-1.1906;3.4272,-2.6604,1.0265; 0.4186208 0.1819252 0.1416132 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= 813 809 812 813 813 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.775529652735 -953.775529653 1 9.498662692423e+02 -5.329147239167e+03 1.874824377692e+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. 13095 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= 1.79D+02 5.72D+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= 4.64D+01 1.62D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 8.48D-01 7.21D-02. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 1.03D-02 9.34D-03. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 5.66D-05 7.21D-04. 126 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 2.30D-07 2.67D-05. 56 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 4.99D-10 1.21D-06. 4 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 9.72D-13 5.19D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 4.60D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 834 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.842 -13.571 216.146 -2.005 -9.233 242.913 299.198 -18.119 239.733 -1.430 -14.553 292.926 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT42422S Mon Jun 9 14:30:57 2025 -18.96383 -18.96121 -18.92086 -18.92043 -14.30841 -14.22187 -14.16687 -14.14350 -10.16793 -10.10182 -10.09996 -10.09781 -10.09399 -10.09339 -10.09258 -10.08213 -10.06900 -10.06118 -10.05897 -1.03048 -0.99817 -0.99065 -0.98415 -0.97108 -0.94127 -0.84179 -0.83711 -0.73555 -0.70935 -0.70831 -0.70573 -0.67960 -0.63236 -0.59178 -0.57610 -0.55580 -0.55423 -0.52506 -0.49619 -0.49220 -0.48359 -0.47617 -0.46536 -0.45149 -0.44428 -0.42896 -0.42373 -0.41374 -0.40608 -0.40488 -0.39771 -0.38963 -0.38018 -0.37714 -0.37556 -0.37270 -0.37210 -0.36570 -0.36436 -0.36311 -0.36041 -0.35755 -0.35085 -0.32401 -0.30702 -0.29760 -0.26915 -0.26284 -0.24806 -0.24454 -0.23946 -0.23624 -0.22062 -0.21542 -0.20888 -0.02876 0.01897 0.02246 0.04297 0.05674 0.05736 0.06303 0.06671 0.06904 0.07110 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2.90451 2.90998 2.91771 2.93835 2.94597 2.95174 2.95723 2.96625 2.97400 2.97818 2.99228 3.00798 3.01655 3.02971 3.04270 3.05134 3.05411 3.06537 3.07499 3.07904 3.08143 3.09486 3.09658 3.11021 3.11571 3.12379 3.13307 3.13834 3.14113 3.14959 3.15410 3.17027 3.17717 3.19040 3.20306 3.20966 3.21348 3.21729 3.22614 3.24657 3.26070 3.26739 3.28003 3.28231 3.29539 3.29987 3.30589 3.31085 3.32731 3.34456 3.35315 3.35822 3.36600 3.36733 3.37356 3.37656 3.39599 3.39690 3.40196 3.41068 3.41752 3.41975 3.43360 3.44248 3.44765 3.45183 3.46242 3.47332 3.47582 3.48422 3.49392 3.50183 3.50560 3.51071 3.51559 3.52589 3.53902 3.54956 3.55780 3.56025 3.56914 3.58963 3.59370 3.59843 3.62562 3.62751 3.63212 3.64822 3.65862 3.66627 3.67322 3.68365 3.68925 3.70912 3.71646 3.73660 3.74919 3.77514 3.78294 3.80029 3.81206 3.83628 3.84167 3.85471 3.87183 3.87720 3.89600 3.90724 3.92527 3.93184 3.94038 3.95845 3.98155 3.99067 3.99708 4.00908 4.01183 4.05277 4.06342 4.09534 4.11886 4.12771 4.13719 4.14617 4.17624 4.18361 4.19543 4.21830 4.22287 4.23543 4.24807 4.25258 4.27555 4.31589 4.32390 4.34041 4.34375 4.35368 4.36032 4.38009 4.38782 4.41567 4.42935 4.43765 4.46085 4.48379 4.49019 4.51280 4.53370 4.55467 4.58182 4.61843 4.63305 4.63474 4.69326 4.70788 4.75187 4.78064 4.79623 4.81336 4.86301 4.89892 4.91764 4.93518 4.94518 4.94710 4.99129 5.01734 5.04465 5.08571 5.12202 5.18416 5.18976 5.19656 5.21571 5.25492 5.29634 5.30762 5.31508 5.31998 5.32248 5.32980 5.33994 5.35657 5.36700 5.37925 5.38514 5.39642 5.39691 5.40522 5.40978 5.42169 5.43202 5.44243 5.45940 5.49249 5.49908 5.51055 5.51439 5.53763 5.54032 5.57476 5.59545 5.60588 5.63575 5.65564 5.66476 5.67767 5.70652 5.76508 5.77100 5.79790 5.81505 5.84206 5.85329 5.89172 5.91218 5.91781 5.95731 5.96784 5.99651 6.03562 6.04567 6.06680 6.10846 6.14106 6.25793 6.29196 6.31767 6.32867 6.40032 6.46278 6.48775 6.56436 6.57773 6.60096 6.61694 6.63443 6.66406 6.83469 6.86117 6.86576 6.94016 6.95947 7.00414 7.07269 7.11618 7.14907 7.20942 7.30908 7.32574 7.37006 7.39879 7.61725 22.47677 22.49833 22.52782 22.55575 22.57354 22.60057 22.63060 22.64622 22.96119 23.08590 23.78028 32.14001 32.53780 32.72015 33.05488 43.95543 44.10208 44.11467 44.14342 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 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 -0.283198 0.301234 0.162762 -0.726564 0.046335 0.124788 -0.039914 0.144858 0.220772 -0.608830 0.147824 0.198964 0.181202 0.028291 0.038017 0.026918 -0.638195 0.025681 0.370422 0.356595 -0.632807 0.124596 -0.109194 0.079006 0.098737 0.156118 0.119644 0.109767 -0.133008 -0.167931 -0.168715 0.127281 0.124231 0.124137 0.144903 0.135391 0.063734 0.129707 0.132387 0.126407 0.831878 -0.748150 -0.746081 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 21 22 23 26 29 30 31 41 42 43 N C N C C N C C O O C C N C C C C O O -0.283198 0.463995 -0.726564 0.171123 0.104944 -0.189093 0.214132 0.233801 -0.267773 -0.276212 0.302339 0.120217 0.156118 0.242641 0.176097 0.219786 0.831878 -0.748150 -0.746081 0.00000 -3.07596795e-02 7.00457700e+00 6.09858855e-01 2.63841754e+02 -1.35708984e+01 2.16145825e+02 -2.00461082e+00 -9.23278492e+00 2.42912514e+02 -12.9289 -0.0001 0.0009 0.0011 4.9801 10.8984 15.8880 25.2464 35.9272 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 15.4523 24.9678 34.6716 36.9505 44.1751 46.8104 56.3196 61.2294 76.0932 83.7703 93.3870 98.9296 114.2432 125.0823 151.5876 175.1682 184.4590 209.8959 226.1784 231.3352 282.4213 282.6989 289.4048 296.3444 335.5498 345.3383 365.3314 379.3932 401.4402 456.2936 463.9034 489.1890 532.5029 549.5160 629.2931 647.7352 681.1265 748.5142 766.4320 781.0211 793.9949 802.6998 821.4007 850.5833 871.1080 900.9027 913.0752 915.3465 957.5942 975.6477 986.0661 1018.0360 1047.2799 1060.4123 1069.2021 1074.0228 1078.0588 1093.8114 1110.7251 1114.3738 1122.3263 1145.2579 1154.8638 1187.6353 1205.8281 1215.3752 1243.8857 1249.6726 1252.1581 1286.5283 1299.7480 1302.9503 1311.0940 1333.1148 1359.6798 1365.4815 1370.3390 1374.5776 1406.6166 1432.2887 1438.6595 1442.9874 1458.6293 1460.7518 1465.9331 1468.9948 1475.9393 1479.3372 1483.0691 1488.0904 1491.9972 1498.3446 1506.2388 1507.4475 1511.7996 1528.7701 1542.0023 1649.9342 1740.3788 2987.5233 2990.8380 3038.5801 3039.5975 3080.4477 3083.2571 3084.8267 3087.6611 3099.0457 3112.2350 3152.2349 3196.2689 3203.0361 3206.5456 3207.6681 3210.4008 3222.5799 3243.4129 3257.0948 3285.2741 3448.7236 3464.8835 3545.4898 3811.6072 6.0790 5.3029 4.7364 4.9198 4.2339 4.6009 6.9127 4.8046 3.7792 3.8616 2.8027 2.7892 2.3828 2.6250 2.8369 4.2500 4.6086 2.6496 5.8011 1.4754 1.0649 1.0699 1.7126 1.0488 1.5137 3.4202 2.3218 2.4972 9.7443 2.3228 2.6352 5.0494 2.6967 7.8403 2.6550 1.1638 3.4407 13.1329 1.2454 3.4361 1.2148 7.7902 1.0978 1.4146 1.4518 1.2410 3.1695 5.7753 2.5881 2.6473 2.0677 3.5303 1.4464 5.9499 1.7050 1.2079 1.8469 2.6530 4.3791 1.7720 1.4270 1.3544 1.5349 3.5742 1.2544 1.2713 1.1637 1.4351 1.8517 1.9518 3.2432 2.0794 1.2633 1.1409 6.7457 1.2809 3.8285 1.3600 1.3159 1.2244 1.1438 1.1953 1.0418 1.1231 1.0518 1.0477 1.5759 1.1709 1.1280 1.0655 1.0965 1.0879 1.0944 1.0886 3.3985 1.0856 4.6494 1.0878 12.8062 1.0688 1.0580 1.1028 1.0628 1.0450 1.0953 1.0459 1.0329 1.0328 1.1004 1.1081 1.1077 1.1082 1.1084 1.1085 1.1072 1.1074 1.0934 1.0968 1.1036 1.0620 1.0598 1.0902 1.0665 0.0009 0.0019 0.0034 0.0040 0.0049 0.0059 0.0129 0.0106 0.0129 0.0160 0.0144 0.0161 0.0183 0.0242 0.0384 0.0768 0.0924 0.0688 0.1748 0.0465 0.0500 0.0504 0.0845 0.0543 0.1004 0.2403 0.1826 0.2118 0.9252 0.2849 0.3341 0.7119 0.4505 1.3949 0.6195 0.2877 0.9405 4.3352 0.4310 1.2349 0.4512 2.9574 0.4364 0.6030 0.6491 0.5934 1.5569 2.8510 1.3983 1.4847 1.1845 2.1557 0.9347 3.9419 1.1484 0.8210 1.2647 1.8701 3.1831 1.2965 1.0591 1.0467 1.2061 2.9703 1.0747 1.1064 1.0609 1.3204 1.7106 1.9034 3.2280 2.0799 1.2795 1.1946 7.3477 1.4072 4.2358 1.5140 1.5340 1.4799 1.3948 1.4664 1.3060 1.4120 1.3317 1.3320 2.0226 1.5097 1.4618 1.3901 1.4381 1.4390 1.4629 1.4575 4.5764 1.4948 6.5135 1.7447 22.8538 5.6202 5.5760 5.9990 5.7855 5.8427 6.1350 5.8642 5.8019 5.8444 6.2798 6.4876 6.6676 6.6989 6.7149 6.7196 6.7237 6.7759 6.7769 6.8557 7.0178 7.4422 7.4965 8.0743 9.1292 2.8367 4.6213 5.8582 3.9881 0.1177 1.7788 11.0072 5.4396 12.3359 5.6136 5.1309 6.6720 7.1127 3.2400 18.4179 6.5055 17.2430 4.6883 4.3850 2.7604 194.1831 1.5109 23.6504 0.0939 89.9411 2.0952 0.8750 0.3642 13.0051 0.4627 0.4787 2.9096 0.4650 2.0284 27.8309 142.8134 44.1403 427.1862 70.7846 4.5151 8.2476 48.0695 20.8949 28.1872 1.2806 198.4735 68.8732 18.1550 20.0914 31.4293 8.1220 46.3623 234.0110 210.8940 14.9445 1.5488 6.6698 0.8415 138.4389 59.1054 25.9625 5.1851 2.0462 286.1691 14.0728 9.0457 48.4100 35.3602 0.7198 5.7954 488.5157 180.4232 13.1992 4.3113 6.3969 4.7941 1.9892 2.2964 10.3445 1.6213 0.4258 0.8785 0.8445 8.0772 6.6974 2.2888 3.6216 49.2661 1.2822 41.3946 88.7924 24.8529 48.0685 0.7964 26.3090 6.4195 4.0736 32.5411 1182.9087 101.8226 114.6661 73.2499 54.9840 5.2046 82.8459 18.3008 4.6615 7.5683 42.6715 5.9303 6.3666 1.8682 0.4419 3.3000 2.8011 3.0228 6.3720 2.5685 4.0538 470.7579 550.9799 73.3309 75.1372 0.00 0.00 0.03 -0.09 -0.01 0.10 -0.18 -0.04 0.06 -0.04 0.02 0.21 0.08 0.06 0.22 0.15 0.09 0.31 0.11 0.04 0.11 0.20 0.06 0.08 -0.01 -0.07 0.04 -0.03 -0.05 -0.04 -0.04 -0.05 -0.06 0.04 -0.03 -0.07 -0.08 -0.01 -0.17 0.03 -0.04 -0.04 -0.10 -0.07 -0.01 -0.02 0.01 -0.22 -0.09 -0.01 -0.19 -0.15 -0.02 -0.18 -0.10 0.01 -0.24 -0.04 0.02 0.22 -0.01 0.02 0.19 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