Gaussian 16 GINC-C0044 OSASU81 Checkingoptimization ES64L-G16RevC.02 9-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 56 56 96 96 936 (5D, 7F) def2TZVP 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 320.1729999999999 0 1 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;38;39;40;54;2;6;14;35;9;30;46;51;55;56;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;50;52;53/rA:56nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.16,-.6879,.2998;4.0946,-.428,1.0851;4.5381,.3515,2.1153;5.8775,.5223,1.9008;3.8743,.7082,2.8847;6.2655,-.1316,.7587;6.5813,1.0788,2.5;5.0801,-1.2895,-.5931;.3293,-1.4976,.1047;-.2107,-2.5482,.8131;-1.5068,-3.0955,.2492;.4566,-3.4289,.8344;-.3578,-2.2843,1.8735;-2.7003,-2.1522,.2382;-1.3824,-3.4048,-.7886;-1.8309,-3.9586,.8306;-3.8894,-2.9472,-.1847;-2.5121,-1.0304,-.7331;-2.9506,-1.5875,1.5947;-3.6922,-3.3751,-1.1637;-4.7514,-2.2877,-.2324;-4.0614,-3.7374,.5402;-3.4451,-.4749,-.7864;-2.2682,-1.4488,-1.7067;-1.7041,-.3968,-.3853;-2.1437,-.9062,1.8534;-3.012,-2.4043,2.3088;-3.8922,-1.0459,1.5678;3.4167,1.913,-.9299;2.7762,2.5465,-.5882;1.4805,2.0964,-.9582;.4946,3.1315,-.4677;1.2513,1.1254,-.4999;1.4203,1.9691,-2.0444;-.8833,2.6488,-.4557;.5932,4.0529,-1.0655;.7622,3.3933,.5599;-1.7478,3.6644,.1438;-1.3291,2.2559,-1.783;-3.175,3.2311,.3457;-1.3144,3.9212,1.1141;-1.7562,4.5892,-.4557;-1.286,3.0853,-2.5058;-.7138,1.4419,-2.1634;-2.3543,1.8934,-1.7475;-3.2035,2.0621,1.1533;-3.7104,4.0552,.8299;-3.6759,3.0507,-.6125;-4.1262,1.848,1.3282;-.0452,-.0727,1.0887;-.3161,.6952,1.6409;-.6412,1.3285,.9663;3.116,-.7383,.9161;1.6041,-2.6163,-3.5179;1.7437,-3.7502,-3.279;1.4647,-1.483,-3.7567; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.4408408/Gau-1701499.inp" -scrdir="/tmp/slurmtmp.4408408/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12 14 12 12 1 14 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 2 2 3 3 4 4 9 9 9 9 10 10 10 11 11 11 14 14 14 15 17 17 17 18 18 18 19 19 19 29 30 31 31 31 32 32 32 33 34 35 35 35 38 38 38 39 39 39 40 40 40 44 46 50 51 54 54 2 6 8 3 53 4 5 6 7 10 50 53 54 11 12 13 14 15 16 17 18 19 55 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 53 56 38 39 52 40 41 42 43 44 45 46 47 48 56 49 51 52 55 56 1.3489 1.3199 1.0796 1.3659 1.0405 1.3672 1.077 1.372 1.0789 1.3774 1.7717 3.0 4.0 1.5157 1.1053 1.1025 1.5212 1.0901 1.09 1.4916 1.4958 1.4905 4.0117 1.0865 1.0864 1.086 1.0871 1.0874 1.0841 1.0872 1.0867 1.0865 0.9635 1.4207 1.5113 1.0978 1.0953 1.4601 1.1027 1.0936 2.9925 3.8537 1.4622 1.4543 1.9554 1.5051 1.0934 1.1022 1.101 1.089 1.088 1.4211 1.0955 1.0962 3.9799 0.9632 0.9839 0.9808 1.1672 1.1665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 10 50 50 53 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 11 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 29 30 30 30 32 32 33 31 31 31 35 35 36 31 31 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 50 2 9 9 9 15 34 34 44 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 30 31 31 31 31 31 31 32 32 32 32 32 32 33 34 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 51 53 53 54 54 55 56 56 56 6 8 8 3 53 53 4 5 5 6 7 7 4 50 53 54 53 54 54 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 55 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 33 34 33 34 34 35 36 37 36 37 37 53 56 38 39 52 39 52 52 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 52 33 33 55 56 54 44 54 54 112.2065 122.0316 125.7615 107.0148 126.2222 126.7335 105.726 121.8532 132.4199 110.3727 128.0479 121.5793 104.6792 104.1757 114.7204 112.1749 80.9453 142.6832 91.1287 114.794 112.3923 111.3706 103.6351 109.2807 104.637 116.7208 111.0449 109.9834 104.9888 105.1622 108.4855 107.2784 111.7785 111.1098 108.4159 109.0315 109.1411 134.7804 108.7017 108.7474 108.9535 110.0974 110.0991 110.2028 107.8811 108.7224 108.8902 110.1971 110.9017 110.1808 109.2281 108.8243 108.1735 110.8887 109.6751 109.9974 107.7964 107.0608 111.2167 110.1938 109.5205 111.4437 107.4411 113.0676 109.7568 108.015 111.407 107.5966 106.7165 128.1881 122.9616 109.373 111.7826 96.4501 112.3703 104.1261 121.2815 114.5634 107.0129 111.3649 108.9335 107.8977 106.775 112.563 110.3386 110.4317 108.1632 108.012 107.1415 109.392 107.826 111.3049 110.963 110.6251 106.675 107.7723 102.0735 118.5056 56.6945 97.1475 82.8523 87.1478 32.5926 141.3247 134.2247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 39 9 35 2 55 39 9 35 2 55 44 50 52 53 54 44 50 52 53 54 56 51 51 9 56 56 51 51 9 56 34 2 14 33 9 34 2 14 33 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.0262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.7142 187.3874 175.2001 179.9998 183.201 181.3181 169.6737 174.4784 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 6 6 8 8 2 8 1 1 53 53 1 3 2 2 5 5 3 7 50 50 50 53 53 53 54 54 54 10 53 54 10 50 54 10 10 50 50 53 53 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 10 14 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 11 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 30 32 33 31 31 31 36 36 36 37 37 37 31 31 31 31 32 32 32 39 39 39 52 52 52 32 32 32 38 38 38 52 52 52 32 38 39 35 35 35 41 41 41 42 42 42 35 35 43 43 45 45 38 47 48 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 54 54 54 2 2 2 2 6 6 3 3 3 3 53 53 4 4 4 4 6 6 10 10 10 10 10 10 10 10 10 51 51 51 53 53 53 54 54 54 54 54 54 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 55 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 53 53 56 56 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 51 51 51 40 40 40 40 40 40 40 40 40 56 56 56 56 56 56 46 46 46 55 56 56 3 53 3 53 4 4 4 5 4 5 33 33 6 7 6 7 1 1 11 12 13 11 12 13 11 12 13 52 52 52 33 33 33 55 56 55 56 55 56 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 55 55 55 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 54 32 33 34 35 36 37 35 36 37 35 36 37 53 53 53 56 56 56 38 39 52 38 39 52 38 39 52 2 9 44 54 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 50 50 50 46 47 48 46 47 48 46 47 48 34 54 34 54 34 54 49 49 49 15 34 44 0.2774 178.4022 -179.9241 -1.7993 -0.1453 -179.9347 -0.2846 179.406 -178.3971 1.2936 -94.4207 83.3418 0.2066 -179.9635 -179.4375 0.3925 -0.0432 -179.886 104.0406 -137.8487 -20.8029 -169.5375 -51.4268 65.619 -67.3531 50.7576 167.8034 -134.6115 111.7102 30.3094 -157.9557 -56.4399 86.915 -22.9139 157.0861 170.9331 -9.0669 94.4544 -85.5456 -63.835 56.4258 176.5189 173.2188 -66.5204 53.5727 62.0984 -177.6408 -57.5477 -172.751 68.5279 -53.6632 63.8151 -54.906 -177.0971 -50.5547 -169.2758 68.5331 7.212 134.2083 -113.7671 -58.2922 -178.1592 61.698 62.578 -57.2891 -177.4319 -178.7086 61.4244 -58.7184 172.6664 53.1688 -66.8952 54.6231 -64.8744 175.0616 -64.021 176.4815 56.4175 69.1132 -52.0756 -171.5596 -172.8551 65.956 -53.528 -54.5961 -175.785 64.7311 -85.1934 -177.5598 62.8312 -56.205 -164.6969 70.2397 -45.7486 -44.0038 -169.0672 74.9445 74.7405 -50.3229 -166.3112 -11.5322 -129.6665 109.1385 104.804 -136.4901 -16.5104 174.8689 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1056 A 936 A 1480 1056 2250.2665104829 56 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 66 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00107 0.00142 0.00244 0.00288 0.00353 0.00403 0.00450 0.00462 0.00496 0.00544 0.00592 0.00604 0.00695 0.00800 0.00875 0.00970 0.01147 0.01260 0.01343 0.01372 0.01403 0.01499 0.01770 0.01872 0.02163 0.02300 0.02330 0.02397 0.02490 0.02583 0.02773 0.03070 0.03199 0.03507 0.03723 0.03835 0.03907 0.04024 0.04202 0.04405 0.04513 0.04636 0.04725 0.04857 0.05000 0.05106 0.05112 0.05217 0.05318 0.05345 0.05509 0.05589 0.05684 0.05771 0.05876 0.05973 0.06002 0.06014 0.06087 0.06154 0.06195 0.06243 0.06392 0.07007 0.07218 0.07425 0.08183 0.08305 0.08612 0.08746 0.08832 0.09070 0.09265 0.09595 0.09894 0.10256 0.11116 0.11353 0.11723 0.12399 0.12485 0.12652 0.13103 0.13819 0.14002 0.14625 0.15041 0.15607 0.15935 0.15954 0.15991 0.16010 0.16021 0.16028 0.16057 0.16091 0.16151 0.16213 0.16299 0.16567 0.17002 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A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2.54733 2.49781 2.03998 2.58032 2.00218 2.58497 2.03602 2.59173 2.03927 2.58169 3.17270 3.04897 5.07251 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-0.00004 -0.00019 0.00008 -0.00006 0.00021 -0.00011 0.00016 0.00024 0.00023 0.00021 0.00005 0.00014 -0.00003 2.54733 2.49780 2.03998 2.58031 2.00213 2.58496 2.03602 2.59174 2.03927 2.58171 3.17257 3.04910 5.07227 2.87082 2.09838 2.09562 2.87893 2.06045 2.06088 2.81732 2.82629 2.81638 5.21118 2.05302 2.05325 2.05255 2.05449 2.05464 2.05003 2.05466 2.05345 2.05337 1.82057 2.68533 2.85675 2.07525 2.06990 2.75706 2.08438 2.06642 4.80506 5.84388 2.76180 2.74702 3.77755 2.84421 2.06644 2.08339 2.08117 2.05755 2.05642 2.68541 2.07024 2.07135 5.67815 1.82008 1.88493 1.84705 2.19315 2.19310 1.96347 2.13456 2.18513 1.86190 2.23175 2.18849 1.85066 2.12449 2.30802 1.92418 2.23689 2.12212 1.82454 1.88943 2.05905 1.87810 1.60662 2.46867 1.45519 2.00834 1.97567 1.97358 1.79564 1.88108 1.81081 2.02708 1.94589 1.92307 1.82972 1.83611 1.89410 1.87871 1.94537 1.93759 1.89338 1.90393 1.90386 2.11441 1.89838 1.89865 1.90175 1.92068 1.92124 1.92271 1.88453 1.89561 1.89402 1.92040 1.94388 1.92415 1.90567 1.89940 1.88919 1.93420 1.91622 1.91847 1.88357 1.86509 1.94140 1.92242 1.91351 1.94518 1.87707 1.97653 1.91461 1.88309 1.94519 1.87768 1.86171 2.63492 1.85689 1.90926 1.95217 1.66310 1.96165 1.76883 2.17682 1.99712 1.86735 1.94571 1.90232 1.88296 1.86360 1.96541 1.92617 1.92772 1.88694 1.88465 1.86972 1.90791 1.88305 1.94170 1.93741 1.93112 1.86196 1.88053 1.78061 1.63769 1.39390 1.61353 1.61573 1.53111 0.74277 2.48149 2.52516 3.17693 3.18602 3.29939 3.03160 3.22926 2.86232 3.09438 2.95871 3.18425 3.13648 0.00576 3.09995 3.14081 -0.04818 -0.00341 -3.13824 -0.00552 3.13153 -3.10122 0.03584 -1.61258 1.47331 0.00366 -3.13995 -3.13272 0.00685 -0.00026 -3.13999 1.82404 -2.40104 -0.34806 -2.66867 -0.61056 1.44242 -1.06633 0.99178 3.04475 -2.27411 1.89975 0.44697 -2.93960 -0.98551 1.48573 -0.55404 2.59267 2.97602 -0.16046 1.49318 -1.64331 -1.08563 1.00851 3.11278 3.04069 -1.14834 0.95592 1.13422 -3.05482 -0.95056 -2.96489 1.24402 -0.88227 1.16251 -0.91177 -3.03805 -0.83353 -2.90781 1.24909 0.10202 2.30903 -2.01915 -0.99688 -3.08896 1.09771 1.11040 -0.98168 -3.07820 -3.10084 1.09026 -1.00626 3.07324 0.99124 -1.10071 1.00774 -1.07426 3.11698 -1.06425 3.13694 1.04499 1.20392 -0.90938 -2.99387 -3.01180 1.15808 -0.92642 -0.94641 -3.05972 1.13898 -1.59550 -3.06511 1.13004 -0.94953 -2.86767 1.23021 -0.79145 -0.76174 -2.94705 1.31448 1.31444 -0.87087 -2.89252 -0.42270 -2.48170 1.68376 2.04794 -2.16822 -0.07044 3.03198 -1.06620 1.21671 -1.08245 1.10256 -2.89772 0.95265 3.13765 -0.86263 0.21882 -2.96544 1.59667 -0.57387 -3.04882 -0.93984 1.09168 1.05486 -3.11935 -1.08783 -1.30689 0.80209 2.83360 -1.05007 1.06033 3.12454 1.10566 -3.06712 -1.00290 -3.03099 -0.92059 1.14363 -1.56638 2.79357 0.49794 0.97948 3.08812 -1.15839 -1.11005 0.99859 3.03527 -3.12739 -1.01875 1.01793 -1.10343 1.01697 1.07185 -3.09094 -3.11148 -0.99108 3.06144 0.98625 -1.07755 0.94273 0.84777 -0.46033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.001413 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.329321e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 2 2 3 3 4 4 9 9 9 9 10 10 10 11 11 11 14 14 14 15 17 17 17 18 18 18 19 19 19 29 30 31 31 31 32 32 32 33 34 35 35 35 38 38 38 39 39 39 40 40 40 44 46 50 51 54 54 2 6 8 3 53 4 5 6 7 10 50 53 54 11 12 13 14 15 16 17 18 19 55 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 53 56 38 39 52 40 41 42 43 44 45 46 47 48 56 49 51 52 55 56 1.348 1.3218 1.0795 1.3654 1.0595 1.3679 1.0774 1.3715 1.0791 1.3662 1.6789 1.6134 2.6843 1.5192 1.1104 1.109 1.5235 1.0903 1.0906 1.4909 1.4956 1.4904 2.7578 1.0864 1.0865 1.0862 1.0872 1.0873 1.0848 1.0873 1.0866 1.0866 0.9634 1.421 1.5117 1.0982 1.0953 1.459 1.103 1.0935 2.5429 3.0918 1.4615 1.4537 1.999 1.5051 1.0935 1.1025 1.1013 1.0888 1.0882 1.4211 1.0955 1.0961 3.0047 0.9631 0.9975 0.9774 1.1606 1.1605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 10 50 50 53 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 11 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 29 30 30 30 32 32 33 31 31 31 35 35 36 31 31 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 50 2 9 9 9 15 34 34 44 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 30 31 31 31 31 31 31 32 32 32 32 32 32 33 34 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 51 53 53 54 54 55 56 56 56 6 8 8 3 53 53 4 5 5 6 7 7 4 50 53 54 53 54 54 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 55 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 33 34 33 34 34 35 36 37 36 37 37 53 56 38 39 52 39 52 52 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 52 33 33 55 56 54 44 54 54 112.4986 122.3014 125.1988 106.6788 127.8767 125.384 106.0352 121.7232 132.241 110.247 128.1637 121.5891 104.5393 108.2472 117.9706 107.6225 92.0806 141.4335 83.3598 115.0701 113.1972 113.0785 102.884 107.7751 103.7513 116.1411 111.4959 110.1854 104.8315 105.2001 108.5248 107.6414 111.4608 111.016 108.4842 109.0866 109.0828 121.1513 108.7698 108.7847 108.9623 110.0461 110.0793 110.1625 107.9766 108.6111 108.5204 110.0293 111.3733 110.2474 109.187 108.8277 108.2426 110.8213 109.7912 109.9197 107.9214 106.8627 111.2337 110.146 109.6366 111.452 107.5466 113.2493 109.6972 107.8926 111.4496 107.5848 106.6675 150.9833 106.4267 109.3905 111.8492 95.2948 112.3959 101.3401 124.7243 114.431 106.9901 111.4808 108.9944 107.8841 106.7754 112.608 110.3622 110.4516 108.1126 107.9841 107.1264 109.3161 107.8902 111.2524 111.0048 110.6442 106.6823 107.7458 102.0226 93.8272 79.859 92.442 92.5808 87.7303 42.5604 142.1693 144.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A106 A107 A108 A109 A110 A111 A112 A113 A114 39 9 35 2 55 39 9 35 2 44 50 52 53 54 44 50 52 53 56 51 51 9 56 56 51 51 9 34 2 14 33 9 34 2 14 33 -1 -1 -1 -1 -1 -2 -2 -2 -2 182.0117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.5538 189.0324 173.6862 185.0229 164.005 177.3136 169.5118 182.4547 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 6 6 8 8 2 8 1 1 53 53 1 3 2 2 5 5 3 7 50 50 50 53 53 53 54 54 54 10 53 54 10 50 54 10 10 50 50 53 53 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 10 14 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 11 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 30 32 33 31 31 31 36 36 36 37 37 37 31 31 31 31 32 32 32 39 39 39 52 52 52 32 32 32 38 38 38 52 52 52 32 38 39 35 35 35 41 41 41 42 42 42 35 35 43 43 45 45 38 47 48 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 54 54 2 2 2 2 6 6 3 3 3 3 53 53 4 4 4 4 6 6 10 10 10 10 10 10 10 10 10 51 51 51 53 53 53 54 54 54 54 54 54 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 55 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 53 53 56 56 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 51 51 51 40 40 40 40 40 40 40 40 40 56 56 56 56 56 56 46 46 46 55 56 3 53 3 53 4 4 4 5 4 5 33 33 6 7 6 7 1 1 11 12 13 11 12 13 11 12 13 52 52 52 33 33 33 55 56 55 56 55 56 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 55 55 55 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 54 32 33 34 35 36 37 35 36 37 35 36 37 53 53 53 56 56 56 38 39 52 38 39 52 38 39 52 2 9 44 54 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 50 50 50 46 47 48 46 47 48 46 47 48 34 54 34 54 34 54 49 49 49 15 34 0.3329 177.5974 179.9539 -2.7816 -0.1969 -179.8049 -0.3196 179.4261 -177.6712 2.0745 -92.4148 84.3706 0.2122 -179.9063 -179.4957 0.3858 -0.0159 -179.9065 104.5144 -137.562 -19.9351 -152.8723 -34.9487 82.6782 -61.0779 56.8457 174.4726 -130.3007 108.84 25.5895 -168.406 -56.44 85.138 -31.7536 148.5406 170.5212 -9.1846 85.5339 -94.1719 -62.2142 57.7689 178.3394 174.2059 -65.8109 54.7595 64.9735 -175.0434 -54.4729 -169.8808 71.271 -50.5559 66.6001 -52.2482 -174.075 -47.7635 -166.6117 71.5614 5.8402 132.2905 -115.699 -57.1147 -176.9816 62.897 63.6232 -56.2437 -176.365 -177.6626 62.4705 -57.6508 176.0835 56.7947 -63.0682 57.7395 -61.5494 178.5878 -60.9772 179.734 59.8712 68.9805 -52.1032 -171.5357 -172.564 66.3524 -53.0802 -54.2244 -175.308 65.2594 -91.4106 -175.6247 64.7383 -54.4094 -164.3249 70.4676 -45.3626 -43.6633 -168.8709 75.2989 75.292 -49.9156 -165.7458 -24.3052 -142.2785 96.3845 117.3411 -124.2256 -4.0314 173.7096 -61.0994 69.7068 -62.0316 63.1594 -166.0344 54.5701 179.7611 -49.4327 12.6224 -169.8324 91.4923 -32.869 -174.686 -53.8489 62.5462 60.4401 -178.7228 -62.3278 -74.877 45.9601 162.3551 -60.156 60.7589 179.0303 63.3562 -175.7289 -57.4575 -173.6629 -52.748 65.5234 -89.7275 160.0793 28.5517 56.1219 176.9371 -66.3699 -63.6002 57.215 173.908 -179.1829 -58.3677 58.3253 -63.2108 58.2637 61.4156 -177.1098 -178.2685 -56.794 175.3937 56.4946 -61.7514 54.0116 48.5656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C14H32N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999999 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0.2306305 0.1752362 0.1251216 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= 1034 1034 1034 1034 1034 MxSgAt= 56 MxSgA2= 56. 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= 1039 1039 1039 1039 1039 MxSgAt= 56 MxSgA2= 56. 1 -8.28376873e+00 2.00139809e+00 9.45125121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 7 6 6 1 7 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 8 1 1 1 1 8 1 1 6 8 8 0.003222844 -0.002446519 -0.004628908 -0.018725584 -0.005710082 -0.004165104 -0.001114223 0.002724101 0.003924458 -0.002824754 -0.000174666 -0.000007727 0.000101810 -0.000196770 -0.000186600 -0.004969070 -0.001838564 -0.000947727 -0.000516673 -0.000154515 0.000104891 0.000051519 0.000389375 0.000604443 -0.001073289 -0.001861973 0.003479294 0.005748268 0.015613445 -0.009910288 0.000978391 -0.002587065 0.002113367 -0.000338106 -0.004338596 0.001231086 -0.003159031 -0.002908358 0.004867278 -0.000050358 0.000053066 -0.000454260 0.000531861 0.000345822 -0.000494271 -0.001385494 -0.000763959 0.000038348 0.000102390 0.000520447 -0.000071693 -0.000616740 0.000500677 0.000398570 0.000044384 -0.000041689 -0.000245419 -0.000053451 -0.000009661 0.000029646 -0.000172803 -0.000029538 -0.000059986 -0.000005854 -0.000039946 0.000134570 -0.000625934 -0.000219400 -0.000138799 -0.000097394 0.000281688 0.000311720 0.000611404 -0.000960429 0.000130899 0.000383346 -0.000246604 -0.000003254 0.000000122 0.000099756 0.000020251 -0.000237847 0.000087194 0.000095416 -0.000211086 0.000434453 -0.000165348 0.000509456 -0.000123096 0.000319202 0.000188521 -0.000231139 -0.000193655 -0.000205901 -0.000154091 0.000060435 0.000281686 -0.000222184 0.000064850 -0.000070554 0.000005534 -0.000061360 -0.000074235 0.000188425 -0.000371051 0.000061846 -0.000047130 -0.000079790 -0.000072640 -0.000020047 -0.000119684 0.000103663 -0.000053356 0.000014635 -0.000089784 0.000217204 0.000236326 0.000036342 -0.000081732 0.000057979 0.000017143 -0.000029745 -0.000024505 -0.000013193 0.000028783 -0.000009933 0.000039855 -0.000012773 -0.000068516 0.000094336 -0.000194125 -0.000002624 0.000020597 -0.000046667 -0.000072049 0.000180951 0.000264301 -0.000031536 -0.000015880 0.000012048 -0.000020008 0.000040033 0.000044099 0.000021498 -0.000042606 0.000035136 -0.000114527 0.003108550 -0.009307735 -0.004892544 -0.001915099 0.005763744 0.002655921 0.000132645 -0.000597437 0.000887400 0.022607485 0.007454146 0.004619437 -0.000211395 -0.000670914 0.001449227 -0.002314505 0.017683379 -0.003655908 0.002004038 -0.016426318 0.003325929 0.022607485 0.003737989 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1223.42805296664 -1223.42805398634 -0.000001019700 -1223.42805398553 0.000000000809 -1223.42805398966 -0.000000004135 -1223.42805399142 -0.000000001752 -1223.42805399146 -0.000000000043 -1223.42805399 6 1.218461271430e+03 -7.705228883210e+03 2.841804192377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 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) PT391445.200S Tue Dec 9 14:44:13 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 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H H C O O 0.346734 -0.370521 -0.032337 0.079584 0.136808 -0.705644 0.112927 0.139572 -0.927031 0.085591 0.009900 0.008798 0.033617 0.176217 0.098009 0.086313 -0.130013 -0.167339 -0.204121 0.122846 0.115751 0.121222 0.114095 0.130924 0.014580 0.123540 0.131227 0.121465 0.369812 -0.626506 0.113259 0.083180 0.013769 0.062485 -0.326638 0.047331 0.070950 0.082396 -0.180047 0.102793 0.072056 0.053661 0.080657 0.093558 0.098998 -0.618687 0.049353 0.058928 0.368014 0.342948 -0.758481 0.314429 0.265620 0.832457 -0.418453 -0.420551 -0.00000 -19.02513 -19.02497 -18.96380 -18.96218 -18.92159 -18.87673 -14.29643 -14.19388 -14.17446 -14.14536 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0.12906 0.13224 0.13410 0.13840 0.14116 0.14283 0.14560 0.15124 0.15217 0.15443 0.15995 0.16330 0.16978 0.17423 0.17683 0.18490 0.18608 0.19226 0.19397 0.19586 0.19994 0.20651 0.20892 0.21714 0.22072 0.23368 0.23608 0.24219 0.24516 0.24890 0.25262 0.25448 0.26111 0.26242 0.26973 0.27554 0.27805 0.27905 0.28358 0.28923 0.29397 0.29923 0.30259 0.30613 0.30845 0.31210 0.32078 0.32201 0.33224 0.33243 0.33560 0.33742 0.34543 0.35066 0.35141 0.35571 0.36030 0.36475 0.36730 0.36946 0.37179 0.37640 0.38234 0.38517 0.38784 0.39070 0.39420 0.39766 0.40026 0.40528 0.40718 0.40889 0.41073 0.41608 0.41845 0.42327 0.42554 0.43001 0.43362 0.43710 0.43974 0.44202 0.44358 0.44839 0.44949 0.45201 0.45329 0.45695 0.45909 0.46375 0.46742 0.47131 0.47367 0.47652 0.48335 0.48490 0.48627 0.48864 0.49440 0.49530 0.49790 0.50134 0.50913 0.51358 0.51736 0.52278 0.53022 0.53291 0.53658 0.54208 0.55212 0.55526 0.55619 0.56632 0.57405 0.57957 0.58096 0.58911 0.59125 0.60070 0.60539 0.61351 0.61829 0.63083 0.63356 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1.50311 1.50438 1.50943 1.50964 1.51930 1.52678 1.53489 1.53798 1.54226 1.54387 1.55085 1.56109 1.56554 1.57034 1.57438 1.57699 1.58307 1.58500 1.58558 1.58744 1.59551 1.60343 1.61088 1.61161 1.61967 1.62179 1.62475 1.62673 1.63283 1.63590 1.64010 1.64432 1.65100 1.65653 1.66253 1.66551 1.67480 1.68192 1.69645 1.69735 1.70063 1.70634 1.71256 1.71787 1.72685 1.73726 1.74164 1.74803 1.75752 1.76424 1.77699 1.78335 1.79051 1.79634 1.80171 1.81333 1.82192 1.82373 1.83092 1.83920 1.84876 1.85510 1.85992 1.86943 1.88245 1.88739 1.89606 1.90502 1.91432 1.92243 1.92414 1.93473 1.93818 1.94201 1.95024 1.95597 1.96616 1.96959 1.98646 1.99903 2.00185 2.00625 2.00829 2.02172 2.03203 2.05041 2.05908 2.06956 2.07779 2.08058 2.09273 2.10275 2.11072 2.11191 2.11942 2.12563 2.13207 2.13864 2.14394 2.15383 2.16525 2.16644 2.17950 2.18187 2.18902 2.20221 2.21067 2.21599 2.22770 2.23361 2.24199 2.25148 2.26026 2.26558 2.26865 2.27397 2.28264 2.28716 2.29305 2.29616 2.29798 2.31653 2.32356 2.32809 2.33346 2.34112 2.34982 2.35980 2.36812 2.37063 2.37368 2.38762 2.39763 2.39934 2.40550 2.41259 2.41478 2.41943 2.42507 2.43553 2.43767 2.44645 2.44857 2.46096 2.46521 2.47490 2.48060 2.48248 2.49423 2.50334 2.51072 2.51493 2.51668 2.52375 2.53623 2.54055 2.54754 2.55547 2.55873 2.56354 2.57130 2.57579 2.58186 2.58499 2.58689 2.59658 2.60498 2.61355 2.61488 2.61711 2.62843 2.63469 2.63772 2.64009 2.64681 2.65932 2.66518 2.67150 2.67357 2.68128 2.68585 2.68965 2.69346 2.70262 2.70736 2.71434 2.72153 2.72900 2.73548 2.74544 2.74998 2.75680 2.76102 2.77537 2.77984 2.79457 2.79709 2.80126 2.80726 2.80840 2.81845 2.82177 2.82407 2.83497 2.84110 2.84767 2.85535 2.86361 2.86583 2.87329 2.87807 2.88393 2.89363 2.89792 2.90125 2.90319 2.90574 2.90836 2.92225 2.92953 2.93498 2.94816 2.94995 2.96199 2.96828 2.97696 2.97906 2.98918 2.99264 2.99508 2.99971 3.00811 3.01136 3.01847 3.02220 3.02722 3.03268 3.03653 3.04396 3.04621 3.06672 3.07282 3.08336 3.08658 3.09338 3.11446 3.11633 3.12447 3.12942 3.14081 3.14458 3.15199 3.16090 3.16717 3.17467 3.18090 3.18606 3.19063 3.19960 3.20301 3.21089 3.21243 3.21791 3.22482 3.23762 3.25124 3.26011 3.26647 3.27501 3.27849 3.28149 3.29429 3.29503 3.30555 3.31341 3.31465 3.32282 3.33183 3.34240 3.34916 3.35227 3.36606 3.37357 3.37703 3.38380 3.38452 3.39259 3.39395 3.39910 3.40712 3.41555 3.41965 3.43447 3.43679 3.43957 3.44392 3.45346 3.45496 3.46015 3.46582 3.47337 3.47497 3.48262 3.48791 3.49365 3.49841 3.50913 3.51556 3.52059 3.52752 3.53658 3.54043 3.54786 3.55622 3.56192 3.56546 3.57239 3.58098 3.58332 3.58905 3.60045 3.60703 3.61644 3.61843 3.62397 3.63409 3.64427 3.64773 3.65734 3.67310 3.67597 3.68582 3.69950 3.70943 3.71093 3.72267 3.72514 3.72682 3.74390 3.75975 3.76438 3.78539 3.79135 3.80230 3.80696 3.83305 3.84049 3.85922 3.86520 3.88103 3.88297 3.88744 3.89635 3.92965 3.93282 3.94224 3.94731 3.94828 3.95656 3.96209 3.97178 3.97938 3.99176 4.00691 4.01931 4.03368 4.05143 4.06188 4.08754 4.09854 4.11097 4.12273 4.14222 4.14445 4.16607 4.19052 4.19367 4.20603 4.21579 4.22564 4.23448 4.24653 4.25441 4.26765 4.27915 4.28929 4.31460 4.31880 4.32716 4.35315 4.35580 4.36199 4.36750 4.37336 4.39619 4.40391 4.41160 4.41793 4.44279 4.44616 4.45569 4.47755 4.50668 4.51884 4.55512 4.55628 4.59069 4.61174 4.64987 4.65898 4.66713 4.71675 4.74672 4.78607 4.80068 4.81112 4.87133 4.89718 4.90287 4.93051 4.94224 4.95166 4.95940 4.98326 4.99797 4.99964 5.04827 5.08069 5.13646 5.14149 5.18962 5.20695 5.22068 5.22369 5.23135 5.26596 5.27554 5.28801 5.28936 5.29909 5.31565 5.32951 5.34229 5.34396 5.34416 5.34957 5.35692 5.37614 5.37893 5.39497 5.39872 5.40398 5.41077 5.41647 5.43076 5.44707 5.45555 5.46561 5.47361 5.49498 5.50418 5.50772 5.51792 5.52996 5.54821 5.55541 5.56311 5.56852 5.58160 5.59090 5.59438 5.61065 5.62739 5.62827 5.66637 5.66879 5.70179 5.72658 5.76090 5.79859 5.80272 5.82185 5.84974 5.86663 5.87109 5.88657 5.90654 5.92741 5.95399 5.95504 5.96202 6.02297 6.05108 6.06128 6.07818 6.09091 6.13232 6.14023 6.17368 6.19884 6.25239 6.26613 6.28868 6.36375 6.40954 6.42249 6.43466 6.43900 6.45136 6.48084 6.50996 6.56921 6.57074 6.61129 6.61427 6.63321 6.64816 6.67273 6.71739 6.86830 6.87036 6.88840 6.89405 6.92841 7.00022 7.02212 7.06464 7.08460 7.15340 7.17720 7.20767 7.22281 7.25234 7.31935 7.32973 7.33567 7.37088 7.46740 7.56253 7.75233 22.52850 22.53261 22.53495 22.54338 22.59753 22.60007 22.61337 22.63425 22.66439 22.75164 22.75550 22.94997 22.96976 24.18426 32.40947 32.71298 32.73165 32.79144 44.03502 44.06158 44.08805 44.18419 44.30957 44.39405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H H C O O 0.333004 -0.394376 -0.064090 0.058955 0.127398 -0.722818 0.103038 0.127882 -0.855698 0.119402 -0.057212 0.028471 0.046097 0.192419 0.118406 0.102513 -0.128525 -0.197492 -0.204353 0.122144 0.116763 0.122175 0.122371 0.135252 0.032172 0.118112 0.134088 0.124004 0.365028 -0.618405 0.161007 0.061254 -0.030982 0.065925 -0.316986 0.048331 0.073791 0.081385 -0.201010 0.102906 0.072368 0.053584 0.081738 0.103396 0.100322 -0.616476 0.049458 0.058833 0.367519 0.363785 -0.770354 0.309829 0.308817 0.863653 -0.442863 -0.455954 -0.00000 -8.59725229e+00 2.88119905e+00 1.85992215e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -21.8520 7.3233 4.7275 23.5264 -144.4162 -124.9342 -148.8192 -14.4766 4.5188 -5.6169 -5.0263 14.4557 -9.4294 -14.4766 4.5188 -5.6169 -481.2349 65.5902 24.6531 -144.8169 40.8706 2.3011 -8.7393 19.3075 -0.2256 12.6251 -6889.1243 -4243.7757 -1477.9408 -144.7029 199.6366 -83.6920 -4.5361 47.3410 25.1195 -1541.1989 -1199.7976 -947.5943 47.9903 31.5258 -52.2572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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-0.000005315 0.000015502 0.000007120 320.1729999999999 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;38;39;40;54;2;6;14;35;9;30;46;51;55;56;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;50;52;53/rA:56nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1802,-.8987,-.2536;3.1604,-.7432,.6141;3.6518,-.0361,1.6738;4.9697,.199,1.3927;3.0307,.2333,2.512;5.3003,-.3452,.178;5.6952,.7276,1.9916;4.0673,-1.4276,-1.1878;.5784,-1.3493,.3192;.0615,-2.4642,.9161;-1.17,-3.0434,.2409;.766,-3.3224,.9244;-.1803,-2.3112,1.9875;-2.3965,-2.141,.1935;-.9716,-3.2997,-.8001;-1.4972,-3.9433,.763;-3.5471,-2.9665,-.2728;-2.2061,-1.0088,-.765;-2.7072,-1.59,1.5429;-3.2986,-3.3991,-1.2378;-4.4213,-2.3279,-.3649;-3.7333,-3.7537,.452;-3.1345,-.4446,-.8066;-1.9753,-1.419,-1.7451;-1.385,-.3935,-.4127;-1.9309,-.8841,1.828;-2.7624,-2.4109,2.2527;-3.6658,-1.0811,1.4901;3.5632,1.9989,-.9068;2.9072,2.6004,-.5382;1.6218,2.1405,-.9326;.6204,3.1583,-.4359;1.3987,1.1588,-.4939;1.5773,2.0333,-2.0218;-.7523,2.664,-.4379;.7149,4.0888,-1.0205;.8799,3.4087,.5964;-1.6247,3.6522,.1934;-1.1967,2.3067,-1.775;-3.051,3.2036,.3656;-1.1995,3.8721,1.1765;-1.6336,4.6005,-.3688;-1.171,3.1593,-2.4716;-.5695,1.5163,-2.1841;-2.2156,1.9256,-1.7479;-3.0761,1.9902,1.1048;-3.5917,3.9965,.894;-3.5472,3.0762,-.6034;-3.9983,1.7627,1.2644;.1623,-.0145,1.2487;-.1294,.7886,1.7633;-.4829,1.3652,1.0576;2.1549,-1.0568,.499;1.3061,-2.0259,-2.1744;1.5688,-3.1108,-1.8566;1.0765,-.9652,-2.5854; Gaussian 16 GINC-C0044 OSASU81 Checking optimization ES64L-G16RevC.02 162 C1[X(C14H32N4O6)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999999 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;38;39;40;54;2;6;14;35;9;30;46;51;55;56;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;50;52;53/rA:56nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0089,.707,.0941;2.9619,.5912,-.747;3.387,-.1674,-1.7997;4.6953,-.4723,-1.5418;2.7322,-.4195,-2.6173;5.0848,.0795,-.3482;5.3751,-1.0559,-2.1434;3.9483,1.263,1.0175;.4267,1.3532,-.4107;-.0388,2.4822,-1.0231;-1.2189,3.1475,-.3355;.7137,3.2976,-1.0676;-.3138,2.3189,-2.0849;-2.4939,2.3192,-.2393;-.9819,3.4156,.6945;-1.5056,4.0526,-.872;-3.5839,3.2208,.2317;-2.3469,1.2002,.742;-2.8671,1.7564,-1.5679;-3.2885,3.6603,1.1803;-4.4911,2.6364,.3584;-3.7411,4.0007,-.5078;-3.3051,.6921,.8175;-2.0702,1.6187,1.7066;-1.571,.5303,.3869;-2.1396,1.0001,-1.8527;-2.8913,2.5626,-2.2961;-3.852,1.3055,-1.4818;3.2412,-2.134,.8309;2.5431,-2.7046,.4915;1.2959,-2.1617,.9025;.2263,-3.1307,.4526;1.1197,-1.1791,.445;1.2829,-2.0271,1.9895;-1.1152,-2.5575,.4725;.2805,-4.0514,1.0575;.4468,-3.4195,-.5788;-2.0576,-3.5075,-.1153;-1.5072,-2.1443,1.81;-3.4592,-2.9807,-.2673;-1.6687,-3.7743,-1.1019;-2.1081,-4.4405,.4698;-1.5145,-2.9807,2.5264;-.8261,-1.3825,2.1859;-2.5028,-1.7052,1.7958;-3.4315,-1.7852,-1.035;-4.0568,-3.7528,-.7643;-3.9247,-2.8024,.709;-4.3425,-1.5082,-1.1799;-.0871,.0238,-1.2982;-.4365,-.7726,-1.7866;-.8062,-1.3112,-1.0596;1.9791,.9653,-.6177;1.2498,2.0434,2.0493;1.5672,3.1036,1.6995;.9691,1.0076,2.4909; Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12 14 12 12 1 14 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 2 2 3 3 4 4 9 9 9 9 10 10 10 11 11 11 14 14 14 15 17 17 17 18 18 18 19 19 19 29 30 31 31 31 32 32 32 33 34 35 35 35 38 38 38 39 39 39 40 40 40 44 46 50 51 54 54 2 6 8 3 53 4 5 6 7 10 50 53 54 11 12 13 14 15 16 17 18 19 55 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 53 56 38 39 52 40 41 42 43 44 45 46 47 48 56 49 51 52 55 56 1.348 1.3218 1.0795 1.3654 1.0595 1.3679 1.0774 1.3715 1.0791 1.3662 1.6789 1.6134 2.6843 1.5192 1.1104 1.109 1.5235 1.0903 1.0906 1.4909 1.4956 1.4904 2.7578 1.0864 1.0865 1.0862 1.0872 1.0873 1.0848 1.0873 1.0866 1.0866 0.9634 1.421 1.5117 1.0982 1.0953 1.459 1.103 1.0935 2.5429 3.0918 1.4615 1.4537 1.999 1.5051 1.0935 1.1025 1.1013 1.0888 1.0882 1.4211 1.0955 1.0961 3.0047 0.9631 0.9975 0.9774 1.1606 1.1605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 10 50 50 53 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 11 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 29 30 30 30 32 32 33 31 31 31 35 35 36 31 31 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 50 2 9 9 9 15 34 34 44 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 30 31 31 31 31 31 31 32 32 32 32 32 32 33 34 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 51 53 53 54 54 55 56 56 56 6 8 8 3 53 53 4 5 5 6 7 7 4 50 53 54 53 54 54 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 55 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 33 34 33 34 34 35 36 37 36 37 37 53 56 38 39 52 39 52 52 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 52 33 33 55 56 54 44 54 54 112.4986 122.3014 125.1988 106.6788 127.8767 125.384 106.0352 121.7232 132.241 110.247 128.1637 121.5891 104.5393 108.2472 117.9706 107.6225 92.0806 141.4335 83.3598 115.0701 113.1972 113.0785 102.884 107.7751 103.7513 116.1411 111.4959 110.1854 104.8315 105.2001 108.5248 107.6414 111.4608 111.016 108.4842 109.0866 109.0828 121.1513 108.7698 108.7847 108.9623 110.0461 110.0793 110.1625 107.9766 108.6111 108.5204 110.0293 111.3733 110.2474 109.187 108.8277 108.2426 110.8213 109.7912 109.9197 107.9214 106.8627 111.2337 110.146 109.6366 111.452 107.5466 113.2493 109.6972 107.8926 111.4496 107.5848 106.6675 150.9833 106.4267 109.3905 111.8492 95.2948 112.3959 101.3401 124.7243 114.431 106.9901 111.4808 108.9944 107.8841 106.7754 112.608 110.3622 110.4516 108.1126 107.9841 107.1264 109.3161 107.8902 111.2524 111.0048 110.6442 106.6823 107.7458 102.0226 93.8272 79.859 92.442 92.5808 87.7303 42.5604 142.1693 144.6761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 39 9 35 2 55 39 9 35 2 55 44 50 52 53 54 44 50 52 53 54 56 51 51 9 56 56 51 51 9 56 34 2 14 33 9 34 2 14 33 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.0117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.5538 189.0324 173.6862 185.0229 164.005 177.3136 169.5118 182.4547 179.7058 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 6 6 8 8 2 8 1 1 53 53 1 3 2 2 5 5 3 7 50 50 50 53 53 53 54 54 54 10 53 54 10 50 54 10 10 50 50 53 53 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 10 14 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 11 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 30 32 33 31 31 31 36 36 36 37 37 37 31 31 31 31 32 32 32 39 39 39 52 52 52 32 32 32 38 38 38 52 52 52 32 38 39 35 35 35 41 41 41 42 42 42 35 35 43 43 45 45 38 47 48 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 54 54 54 2 2 2 2 6 6 3 3 3 3 53 53 4 4 4 4 6 6 10 10 10 10 10 10 10 10 10 51 51 51 53 53 53 54 54 54 54 54 54 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 55 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 53 53 56 56 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 51 51 51 40 40 40 40 40 40 40 40 40 56 56 56 56 56 56 46 46 46 55 56 56 3 53 3 53 4 4 4 5 4 5 33 33 6 7 6 7 1 1 11 12 13 11 12 13 11 12 13 52 52 52 33 33 33 55 56 55 56 55 56 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 55 55 55 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 54 32 33 34 35 36 37 35 36 37 35 36 37 53 53 53 56 56 56 38 39 52 38 39 52 38 39 52 2 9 44 54 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 50 50 50 46 47 48 46 47 48 46 47 48 34 54 34 54 34 54 49 49 49 15 34 44 0.3329 177.5974 179.9539 -2.7816 -0.1969 -179.8049 -0.3196 179.4261 -177.6712 2.0745 -92.4148 84.3706 0.2122 -179.9063 -179.4957 0.3858 -0.0159 -179.9065 104.5144 -137.562 -19.9351 -152.8723 -34.9487 82.6782 -61.0779 56.8457 174.4726 -130.3007 108.84 25.5895 -168.406 -56.44 85.138 -31.7536 148.5406 170.5212 -9.1846 85.5339 -94.1719 -62.2142 57.7689 178.3394 174.2059 -65.8109 54.7595 64.9735 -175.0434 -54.4729 -169.8808 71.271 -50.5559 66.6001 -52.2482 -174.075 -47.7635 -166.6117 71.5614 5.8402 132.2905 -115.699 -57.1147 -176.9816 62.897 63.6232 -56.2437 -176.365 -177.6626 62.4705 -57.6508 176.0835 56.7947 -63.0682 57.7395 -61.5494 178.5878 -60.9772 179.734 59.8712 68.9805 -52.1032 -171.5357 -172.564 66.3524 -53.0802 -54.2244 -175.308 65.2594 -91.4106 -175.6247 64.7383 -54.4094 -164.3249 70.4676 -45.3626 -43.6633 -168.8709 75.2989 75.292 -49.9156 -165.7458 -24.3052 -142.2785 96.3845 117.3411 -124.2256 -4.0314 173.7096 -61.0994 69.7068 -62.0316 63.1594 -166.0344 54.5701 179.7611 -49.4327 12.6224 -169.8324 91.4923 -32.869 -174.686 -53.8489 62.5462 60.4401 -178.7228 -62.3278 -74.877 45.9601 162.3551 -60.156 60.7589 179.0303 63.3562 -175.7289 -57.4575 -173.6629 -52.748 65.5234 -89.7275 160.0793 28.5517 56.1219 176.9371 -66.3699 -63.6002 57.215 173.908 -179.1829 -58.3677 58.3253 -63.2108 58.2637 61.4156 -177.1098 -178.2685 -56.794 175.3937 56.4946 -61.7514 54.0116 48.5656 -26.3734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00069 0.00139 0.00175 0.00209 0.00230 0.00238 0.00273 0.00298 0.00317 0.00328 0.00340 0.00403 0.00411 0.00430 0.00456 0.00467 0.00482 0.00488 0.00561 0.00625 0.00761 0.00824 0.00875 0.00937 0.01023 0.01164 0.01230 0.01340 0.01451 0.01491 0.01834 0.01933 0.01981 0.02195 0.02238 0.02326 0.02620 0.02714 0.02791 0.03104 0.03355 0.03450 0.03642 0.03916 0.03989 0.04057 0.04064 0.04165 0.04370 0.04469 0.04577 0.04593 0.04620 0.04654 0.04682 0.04723 0.04990 0.05132 0.05230 0.05356 0.05440 0.05695 0.05742 0.05890 0.06031 0.06284 0.06382 0.06638 0.07099 0.07264 0.07419 0.07722 0.07905 0.08199 0.08331 0.08650 0.08932 0.09716 0.09954 0.10058 0.10469 0.10578 0.11450 0.11696 0.12216 0.12461 0.12555 0.12656 0.13640 0.13877 0.14261 0.14438 0.15535 0.16271 0.16651 0.16945 0.16969 0.17112 0.17273 0.17838 0.18636 0.19199 0.19416 0.19903 0.22864 0.23224 0.24260 0.24837 0.25136 0.25490 0.27221 0.28091 0.28460 0.28959 0.29105 0.29437 0.29612 0.30074 0.30424 0.30741 0.31745 0.31987 0.32138 0.32276 0.32642 0.32675 0.33163 0.33250 0.33637 0.33861 0.33969 0.34289 0.34764 0.34988 0.35032 0.35228 0.35245 0.35350 0.35368 0.35412 0.35438 0.35513 0.35937 0.36728 0.36778 0.37204 0.37406 0.37878 0.38011 0.39395 0.40566 0.40998 0.44758 0.45170 0.45360 0.47054 0.51743 0.52156 0.56476 0.91092 1.06836 Angle between quadratic step and forces= 75.22 degrees. 1 2 0.00091487 0.00000068 0.00000045 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2.54733 2.49781 2.03998 2.58032 2.00218 2.58497 2.03602 2.59173 2.03927 2.58169 3.17270 3.04897 5.07251 2.87081 2.09838 2.09562 2.87902 2.06046 2.06088 2.81731 2.82625 2.81636 5.21144 2.05302 2.05325 2.05255 2.05449 2.05464 2.05003 2.05466 2.05345 2.05337 1.82057 2.68533 2.85674 2.07526 2.06991 2.75703 2.08439 2.06642 4.80535 5.84264 2.76181 2.74700 3.77765 2.84420 2.06644 2.08339 2.08118 2.05756 2.05642 2.68542 2.07023 2.07134 5.67801 1.82009 1.88494 1.84704 2.19317 2.19309 1.96347 2.13456 2.18513 1.86190 2.23187 2.18836 1.85066 2.12447 2.30804 1.92417 2.23688 2.12213 1.82456 1.88927 2.05897 1.87837 1.60711 2.46848 1.45490 2.00835 1.97566 1.97359 1.79567 1.88103 1.81080 2.02704 1.94597 1.92310 1.82966 1.83609 1.89411 1.87870 1.94536 1.93759 1.89341 1.90392 1.90385 2.11449 1.89839 1.89865 1.90175 1.92067 1.92125 1.92270 1.88455 1.89562 1.89404 1.92037 1.94383 1.92418 1.90567 1.89940 1.88919 1.93420 1.91622 1.91846 1.88358 1.86511 1.94140 1.92241 1.91352 1.94520 1.87704 1.97657 1.91458 1.88308 1.94516 1.87771 1.86170 2.63516 1.85750 1.90922 1.95214 1.66321 1.96168 1.76872 2.17685 1.99720 1.86733 1.94571 1.90231 1.88293 1.86358 1.96538 1.92618 1.92774 1.88692 1.88468 1.86971 1.90793 1.88304 1.94172 1.93740 1.93111 1.86196 1.88052 1.78063 1.63759 1.39380 1.61342 1.61584 1.53118 0.74282 2.48132 2.52507 3.17670 3.18617 3.29924 3.03140 3.22926 2.86243 3.09471 2.95854 3.18444 3.13646 0.00581 3.09966 3.14079 -0.04855 -0.00344 -3.13819 -0.00558 3.13158 -3.10095 0.03621 -1.61294 1.47254 0.00370 -3.13996 -3.13279 0.00673 -0.00028 -3.13996 1.82412 -2.40091 -0.34793 -2.66812 -0.60997 1.44301 -1.06601 0.99214 3.04512 -2.27418 1.89962 0.44662 -2.93924 -0.98506 1.48594 -0.55421 2.59252 2.97616 -0.16030 1.49285 -1.64361 -1.08584 1.00826 3.11261 3.04047 -1.14862 0.95573 1.13400 -3.05508 -0.95073 -2.96498 1.24391 -0.88237 1.16239 -0.91190 -3.03818 -0.83363 -2.90792 1.24898 0.10193 2.30890 -2.01933 -0.99684 -3.08891 1.09776 1.11043 -0.98164 -3.07815 -3.10080 1.09032 -1.00620 3.07324 0.99125 -1.10075 1.00774 -1.07424 3.11695 -1.06425 3.13695 1.04495 1.20394 -0.90937 -2.99386 -3.01181 1.15807 -0.92642 -0.94639 -3.05970 1.13899 -1.59542 -3.06523 1.12990 -0.94962 -2.86801 1.22989 -0.79173 -0.76207 -2.94735 1.31421 1.31409 -0.87119 -2.89281 -0.42421 -2.48323 1.68223 2.04799 -2.16815 -0.07036 3.03181 -1.06639 1.21661 -1.08266 1.10234 -2.89785 0.95243 3.13742 -0.86276 0.22030 -2.96413 1.59684 -0.57367 -3.04885 -0.93984 1.09164 1.05488 -3.11930 -1.08783 -1.30685 0.80215 2.83363 -1.04992 1.06044 3.12467 1.10577 -3.06705 -1.00282 -3.03099 -0.92063 1.14360 -1.56604 2.79391 0.49832 0.97951 3.08814 -1.15837 -1.11003 0.99859 3.03527 -3.12733 -1.01871 1.01797 -1.10324 1.01689 1.07191 -3.09115 -3.11137 -0.99124 3.06120 0.98602 -1.07777 0.94268 0.84763 -0.46030 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 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 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-0.90941 -2.99391 -3.01180 1.15808 -0.92642 -0.94641 -3.05972 1.13897 -1.59682 -3.06547 1.12955 -0.94985 -2.86737 1.23058 -0.79108 -0.76141 -2.94665 1.31487 1.31474 -0.87050 -2.89216 -0.42061 -2.47967 1.68575 2.04840 -2.16774 -0.06985 3.03212 -1.06607 1.21683 -1.08237 1.10263 -2.89765 0.95274 3.13774 -0.86254 0.21702 -2.96676 1.59613 -0.57547 -3.04896 -0.93997 1.09150 1.05482 -3.11938 -1.08791 -1.30678 0.80220 2.83367 -1.04953 1.06083 3.12507 1.10615 -3.06668 -1.00243 -3.03066 -0.92030 1.14394 -1.56655 2.79336 0.49781 0.97962 3.08824 -1.15827 -1.10991 0.99871 3.03539 -3.12721 -1.01859 1.01809 -1.10361 1.01525 1.07164 -3.09269 -3.11184 -0.99298 3.06229 0.98713 -1.07666 0.94329 0.84929 -0.45841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.004951 0.000915 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.837195e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1056 A 936 A 936 1480 1056 96 96 2421.5309756895 56 56 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0.2306305 0.1752362 0.1251216 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= 1039 1039 1039 1039 1039 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -1223.42805399155 -1223.42805399 1 1.218461263469e+03 -7.705228894773e+03 2.841804211900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 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= 56. Will process 57 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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. 17025 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 8.06D-14 1.00D-09 XBig12= 2.00D+02 5.00D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 8.06D-14 1.00D-09 XBig12= 7.31D+01 2.75D+00. 168 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 1.35D+00 1.11D-01. 168 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 1.51D-02 9.10D-03. 168 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 6.83D-05 5.56D-04. 164 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 2.33D-07 2.40D-05. 65 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 5.00D-10 1.31D-06. 5 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 7.70D-13 4.86D-08. 3 vectors produced by pass 8 Test12= 8.06D-14 1.00D-09 XBig12= 2.91D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1077 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.89 Bohr**3. 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0.44949 0.45201 0.45329 0.45695 0.45909 0.46375 0.46742 0.47131 0.47367 0.47652 0.48335 0.48490 0.48627 0.48864 0.49440 0.49530 0.49790 0.50134 0.50913 0.51358 0.51736 0.52278 0.53022 0.53291 0.53658 0.54208 0.55212 0.55526 0.55619 0.56632 0.57405 0.57957 0.58096 0.58911 0.59125 0.60070 0.60539 0.61351 0.61829 0.63083 0.63356 0.64038 0.64434 0.64914 0.65622 0.66389 0.66604 0.66821 0.67860 0.68633 0.69430 0.69833 0.70531 0.71030 0.71881 0.72503 0.73277 0.73403 0.73622 0.74072 0.75142 0.75862 0.76263 0.77127 0.78106 0.78886 0.79790 0.80107 0.81082 0.81960 0.82008 0.82890 0.83605 0.83955 0.84438 0.84575 0.85321 0.85633 0.86731 0.86979 0.87380 0.88630 0.89011 0.89317 0.90121 0.90357 0.91121 0.91359 0.91540 0.93127 0.93586 0.94537 0.95064 0.95281 0.96063 0.97129 0.97316 0.98104 0.98751 0.99847 1.00061 1.00254 1.01543 1.01970 1.02532 1.02990 1.03735 1.04956 1.05676 1.07067 1.07789 1.08523 1.09217 1.09518 1.10077 1.10906 1.11469 1.12243 1.12771 1.13288 1.13719 1.14862 1.15307 1.16017 1.16678 1.17172 1.18111 1.18868 1.19407 1.20245 1.21012 1.22171 1.22634 1.23609 1.24935 1.26016 1.26752 1.27157 1.28926 1.29508 1.29925 1.31089 1.31698 1.33712 1.35003 1.35826 1.37330 1.38448 1.38888 1.39807 1.40009 1.40914 1.41955 1.42211 1.43060 1.43099 1.43796 1.44610 1.44806 1.45556 1.45725 1.47381 1.47528 1.48177 1.49198 1.49389 1.50311 1.50438 1.50943 1.50964 1.51930 1.52678 1.53489 1.53798 1.54226 1.54387 1.55085 1.56109 1.56554 1.57034 1.57438 1.57699 1.58307 1.58500 1.58558 1.58744 1.59551 1.60343 1.61088 1.61161 1.61967 1.62179 1.62475 1.62673 1.63283 1.63590 1.64010 1.64432 1.65100 1.65653 1.66253 1.66551 1.67480 1.68192 1.69645 1.69735 1.70063 1.70634 1.71256 1.71787 1.72685 1.73726 1.74164 1.74803 1.75752 1.76424 1.77699 1.78335 1.79051 1.79634 1.80171 1.81333 1.82192 1.82373 1.83092 1.83920 1.84876 1.85510 1.85992 1.86943 1.88245 1.88739 1.89606 1.90502 1.91432 1.92243 1.92414 1.93473 1.93818 1.94201 1.95024 1.95597 1.96616 1.96959 1.98646 1.99903 2.00185 2.00625 2.00829 2.02172 2.03203 2.05041 2.05908 2.06956 2.07779 2.08058 2.09273 2.10275 2.11072 2.11191 2.11942 2.12563 2.13207 2.13864 2.14394 2.15383 2.16525 2.16644 2.17950 2.18187 2.18902 2.20221 2.21067 2.21599 2.22770 2.23361 2.24199 2.25148 2.26026 2.26558 2.26865 2.27397 2.28264 2.28716 2.29305 2.29616 2.29798 2.31653 2.32356 2.32809 2.33346 2.34112 2.34982 2.35980 2.36812 2.37063 2.37368 2.38762 2.39763 2.39934 2.40550 2.41259 2.41478 2.41943 2.42507 2.43553 2.43767 2.44645 2.44857 2.46096 2.46521 2.47490 2.48060 2.48248 2.49423 2.50334 2.51072 2.51493 2.51668 2.52375 2.53623 2.54055 2.54754 2.55547 2.55873 2.56354 2.57130 2.57579 2.58186 2.58499 2.58689 2.59658 2.60498 2.61355 2.61488 2.61711 2.62843 2.63469 2.63772 2.64009 2.64681 2.65932 2.66518 2.67150 2.67357 2.68128 2.68585 2.68965 2.69346 2.70262 2.70736 2.71434 2.72153 2.72900 2.73548 2.74544 2.74998 2.75680 2.76102 2.77537 2.77984 2.79457 2.79709 2.80126 2.80726 2.80840 2.81845 2.82177 2.82407 2.83497 2.84110 2.84767 2.85535 2.86361 2.86583 2.87329 2.87807 2.88393 2.89363 2.89792 2.90125 2.90319 2.90574 2.90836 2.92225 2.92953 2.93498 2.94816 2.94995 2.96199 2.96828 2.97696 2.97906 2.98918 2.99264 2.99508 2.99971 3.00811 3.01136 3.01847 3.02220 3.02722 3.03268 3.03653 3.04396 3.04621 3.06672 3.07282 3.08336 3.08658 3.09338 3.11446 3.11633 3.12447 3.12942 3.14081 3.14458 3.15199 3.16090 3.16717 3.17467 3.18090 3.18606 3.19063 3.19960 3.20301 3.21089 3.21243 3.21791 3.22482 3.23762 3.25124 3.26011 3.26647 3.27501 3.27849 3.28149 3.29429 3.29503 3.30555 3.31341 3.31465 3.32282 3.33183 3.34240 3.34916 3.35227 3.36606 3.37357 3.37703 3.38380 3.38452 3.39259 3.39395 3.39910 3.40712 3.41555 3.41965 3.43447 3.43679 3.43957 3.44392 3.45346 3.45496 3.46015 3.46582 3.47337 3.47497 3.48262 3.48791 3.49365 3.49841 3.50913 3.51556 3.52059 3.52752 3.53658 3.54043 3.54786 3.55622 3.56192 3.56546 3.57239 3.58098 3.58332 3.58905 3.60045 3.60703 3.61644 3.61843 3.62397 3.63409 3.64427 3.64773 3.65734 3.67310 3.67597 3.68582 3.69950 3.70943 3.71093 3.72267 3.72514 3.72682 3.74390 3.75975 3.76438 3.78539 3.79135 3.80230 3.80696 3.83305 3.84049 3.85922 3.86520 3.88103 3.88297 3.88744 3.89635 3.92965 3.93282 3.94224 3.94732 3.94828 3.95656 3.96209 3.97178 3.97938 3.99176 4.00691 4.01931 4.03368 4.05143 4.06188 4.08754 4.09854 4.11097 4.12273 4.14222 4.14445 4.16607 4.19052 4.19367 4.20603 4.21579 4.22564 4.23448 4.24653 4.25441 4.26765 4.27915 4.28929 4.31460 4.31880 4.32716 4.35315 4.35580 4.36199 4.36750 4.37336 4.39619 4.40391 4.41160 4.41793 4.44279 4.44616 4.45569 4.47755 4.50668 4.51884 4.55512 4.55628 4.59069 4.61174 4.64987 4.65898 4.66713 4.71675 4.74672 4.78607 4.80068 4.81112 4.87133 4.89718 4.90287 4.93051 4.94224 4.95166 4.95940 4.98326 4.99797 4.99964 5.04827 5.08069 5.13646 5.14149 5.18962 5.20695 5.22068 5.22369 5.23135 5.26596 5.27554 5.28801 5.28936 5.29909 5.31565 5.32951 5.34229 5.34396 5.34416 5.34957 5.35692 5.37614 5.37893 5.39497 5.39872 5.40398 5.41077 5.41647 5.43076 5.44707 5.45555 5.46561 5.47361 5.49498 5.50418 5.50772 5.51792 5.52996 5.54821 5.55541 5.56311 5.56852 5.58160 5.59090 5.59438 5.61065 5.62739 5.62827 5.66637 5.66879 5.70179 5.72658 5.76090 5.79859 5.80272 5.82185 5.84974 5.86663 5.87109 5.88657 5.90654 5.92741 5.95399 5.95504 5.96202 6.02297 6.05108 6.06128 6.07818 6.09091 6.13232 6.14023 6.17368 6.19884 6.25239 6.26613 6.28868 6.36375 6.40954 6.42249 6.43466 6.43900 6.45136 6.48084 6.50996 6.56921 6.57074 6.61129 6.61427 6.63321 6.64816 6.67273 6.71739 6.86830 6.87036 6.88840 6.89405 6.92841 7.00022 7.02212 7.06464 7.08460 7.15340 7.17720 7.20767 7.22281 7.25234 7.31935 7.32973 7.33567 7.37088 7.46740 7.56253 7.75233 22.52850 22.53261 22.53495 22.54338 22.59753 22.60007 22.61337 22.63425 22.66439 22.75164 22.75550 22.94997 22.96976 24.18426 32.40947 32.71298 32.73165 32.79144 44.03502 44.06158 44.08805 44.18419 44.30957 44.39405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H H C O O 0.333006 -0.394372 -0.064088 0.058953 0.127397 -0.722823 0.103039 0.127882 -0.855700 0.119403 -0.057214 0.028472 0.046097 0.192419 0.118406 0.102514 -0.128525 -0.197491 -0.204352 0.122144 0.116763 0.122175 0.122371 0.135252 0.032172 0.118112 0.134088 0.124004 0.365027 -0.618406 0.161008 0.061255 -0.030982 0.065925 -0.316985 0.048331 0.073791 0.081386 -0.201011 0.102906 0.072367 0.053584 0.081738 0.103396 0.100322 -0.616476 0.049458 0.058833 0.367519 0.363785 -0.770353 0.309828 0.308817 0.863652 -0.442867 -0.455950 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 9 10 11 14 17 18 19 30 31 32 35 38 39 40 46 51 54 55 56 C N C C N O C C N C C C O C C N C C C O O C O O 0.460888 -0.085555 0.063309 0.161992 -0.722823 -0.855700 0.193971 0.163706 0.192419 0.232557 0.092304 0.171852 -0.253378 0.195951 0.183376 -0.316985 0.207337 0.084445 0.211197 -0.248958 -0.096740 0.863652 -0.442867 -0.455950 -0.00000 -8.59727353e+00 2.88119013e+00 1.85992370e+00 3.23939119e+02 -5.71632185e+00 3.10316056e+02 3.03372504e+00 4.12970411e+00 3.01427666e+02 -9.3619 -0.0003 0.0005 0.0008 7.8236 9.4124 26.3077 32.4652 35.4476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9983 31.8730 34.7639 42.9081 47.8316 56.0190 60.4563 67.2780 72.6762 75.3561 76.7602 84.7805 88.9741 94.7418 104.0159 108.1072 115.5365 124.3663 128.8079 135.7168 143.0443 152.6012 164.4914 177.9260 205.7636 222.2497 232.5464 248.4760 253.0028 282.4249 293.5080 296.7157 328.7323 338.0602 343.0885 358.5936 376.7554 381.8628 387.6221 410.6893 433.9171 447.9334 463.4914 475.0150 573.3845 584.6555 612.8304 616.0347 646.5484 647.2637 682.0151 686.3336 714.7214 763.2036 817.9940 825.0069 839.7672 845.5513 858.2814 863.8728 898.2775 899.5142 914.3952 917.0233 956.6224 956.9331 964.1355 1000.7202 1034.6992 1055.3897 1062.6073 1079.8823 1082.8400 1087.1621 1089.7858 1102.1961 1112.6091 1118.6233 1120.1381 1120.4615 1157.9583 1158.5632 1163.3163 1182.1710 1190.9637 1209.2651 1221.6345 1235.8316 1240.0829 1256.0892 1261.5040 1274.9717 1280.0850 1289.9828 1290.2569 1304.1757 1321.1922 1338.1624 1354.1467 1357.6313 1373.2853 1374.8970 1395.2872 1404.1681 1411.6104 1420.1802 1437.7845 1446.9497 1455.2876 1461.0670 1461.7877 1466.6924 1470.0224 1471.1445 1477.5439 1478.9735 1479.1215 1482.9516 1486.6955 1489.5684 1492.2282 1496.7266 1498.0108 1504.6298 1516.7709 1525.4300 1527.5698 1580.7569 1685.4162 2407.6521 2688.6693 2865.2855 2887.3258 2948.0864 2958.7766 2966.5587 3003.0683 3015.4421 3054.7395 3055.3035 3073.1811 3074.3922 3075.9895 3076.3890 3076.6992 3083.0276 3115.1236 3121.8379 3146.8617 3162.3205 3186.7084 3188.7367 3196.3972 3198.6006 3201.1590 3208.9332 3234.0341 3237.5037 3268.2633 3520.1967 3792.9866 3805.9070 6.0689 4.9127 5.7745 4.3474 4.6621 5.2992 5.1986 4.6398 5.6109 4.8224 5.8925 4.8461 5.2699 4.1215 5.3648 6.4407 3.4991 6.0536 4.6875 5.1679 3.2685 4.3297 7.4254 3.3353 2.0179 2.1702 1.4047 1.4669 1.1229 2.4541 1.4182 1.6477 2.4764 1.8814 1.7729 1.2001 1.9793 2.3460 1.9294 2.9638 2.5723 2.3878 2.1033 2.6795 2.2075 1.6576 10.0021 1.3971 3.0353 1.0667 8.9156 4.1943 3.1183 1.2374 1.8391 1.3713 1.2997 1.1534 1.3833 2.6829 2.2568 2.1925 6.0292 4.5040 2.2827 2.4844 2.4797 2.2628 2.4441 2.8405 2.7875 1.2919 1.3546 2.0229 1.4999 3.0654 1.1384 1.4949 1.5212 1.5519 1.5303 1.6510 2.5327 6.6527 1.8872 1.6510 1.3773 1.4670 1.1540 1.7245 1.1966 1.4717 1.9124 1.6837 1.4271 1.2470 1.0991 1.2362 1.3316 3.4900 1.4011 13.1092 1.2791 1.3275 1.2073 1.1945 1.1450 1.0743 1.1881 1.1212 1.4829 1.0369 1.0411 1.4797 1.3331 1.4895 1.3741 1.0668 1.0669 1.0753 1.0549 1.0761 1.0911 1.0780 2.9613 1.0780 1.0765 1.9313 1.0706 12.8645 1.1232 1.0618 1.0937 1.0699 1.0692 1.0567 1.0574 1.0592 1.1008 1.1023 1.0325 1.0432 1.0892 1.0535 1.0919 1.0336 1.0775 1.0707 1.1067 1.1022 1.1074 1.1081 1.1083 1.1083 1.1077 1.1073 1.0916 1.0961 1.1046 1.0659 1.0668 1.0665 0.0024 0.0029 0.0041 0.0047 0.0063 0.0098 0.0112 0.0124 0.0175 0.0161 0.0205 0.0205 0.0246 0.0218 0.0342 0.0444 0.0275 0.0552 0.0458 0.0561 0.0394 0.0594 0.1184 0.0622 0.0503 0.0632 0.0448 0.0534 0.0424 0.1153 0.0720 0.0855 0.1577 0.1267 0.1230 0.0909 0.1655 0.2016 0.1708 0.2945 0.2854 0.2823 0.2662 0.3562 0.4276 0.3338 2.2132 0.3124 0.7476 0.2633 2.4434 1.1641 0.9385 0.4246 0.7250 0.5499 0.5400 0.4859 0.6004 1.1796 1.0729 1.0452 2.9701 2.2316 1.2308 1.3404 1.3581 1.3351 1.5417 1.8641 1.8544 0.8876 0.9358 1.4087 1.0495 2.1941 0.8303 1.1021 1.1245 1.1479 1.2090 1.3057 2.0194 5.4778 1.5771 1.4224 1.2111 1.3201 1.0455 1.6030 1.1220 1.4095 1.8463 1.6507 1.3998 1.2496 1.1303 1.3042 1.4386 3.7900 1.5568 14.6005 1.4672 1.5422 1.4174 1.4195 1.3946 1.3251 1.4825 1.4102 1.8670 1.3143 1.3255 1.8868 1.7147 1.9196 1.7712 1.3822 1.3893 1.4057 1.3840 1.4203 1.4426 1.4379 4.0140 1.4780 1.4800 2.8433 1.7919 43.9370 4.7838 5.1359 5.3719 5.4785 5.5151 5.4789 5.6183 5.6743 6.0519 6.0623 5.7452 5.8095 6.0721 5.8743 6.0900 5.7881 6.1603 6.1479 6.4571 6.4942 6.6257 6.6385 6.6716 6.6808 6.6881 6.7179 6.7270 6.7687 6.9520 7.7819 9.0429 9.1016 0.0647 3.6801 2.1308 0.1662 1.3717 1.3244 0.2288 0.2413 3.1250 7.2864 2.2432 0.6468 2.2759 1.6332 10.3498 0.7702 4.7487 14.9134 11.8080 15.9947 8.9800 22.1782 6.7648 15.4209 11.3299 21.1359 9.7732 71.6987 98.3752 41.7963 30.9441 48.2668 2.8551 30.4810 26.2674 170.5039 14.0166 16.2932 8.7285 35.5584 3.9045 0.5681 2.5535 14.8313 21.1267 47.3929 113.5580 118.2168 24.2381 64.1442 42.8108 28.1619 3.3941 60.3956 15.0773 61.4676 100.4646 120.3235 1.9247 36.1239 70.5580 35.2946 1.0349 96.1868 87.4868 34.4354 30.7928 35.9722 89.8274 81.9315 86.8204 1.3748 1.8176 11.0342 59.6377 110.5957 46.5616 109.7231 7.4387 81.7100 6.0144 33.7804 273.0383 7.6763 25.2752 6.3853 17.6252 16.2796 27.2133 2.2744 42.4309 12.2406 0.0970 19.2379 7.1646 1.2266 11.3725 55.3761 5.3147 16.3703 24.1499 9.1414 32.6939 13.5132 42.3847 30.4703 3.6853 7.1049 3.8583 0.6012 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