Gaussian 16 GINC-C0315 OSASU81 Checkingoptimization ES64L-G16RevC.02 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 56 56 96 96 936 (5D, 7F) def2TZVP 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 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)] 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)] 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:5.1592,-2.4756,.0797;4.0014,-2.24,-.5702;4.4043,-2.0465,-1.8672;5.7715,-2.1732,-1.9261;3.691,-1.8356,-2.6528;6.2586,-2.4496,-.6764;6.4261,-2.0854,-2.7824;5.1851,-2.6724,1.1445;1.3585,.6701,.4746;1.1605,1.4017,-.7137;.6783,2.7845,-.3657;2.0979,1.515,-1.2694;.461,.8931,-1.3924;-.8242,2.9219,-.1777;1.1364,3.1029,.5709;.9364,3.5044,-1.139;-1.0907,4.2314,.4845;-1.3809,1.8255,.6695;-1.5047,2.9092,-1.5058;-.6459,4.219,1.4752;-2.1654,4.3721,.557;-.6494,5.0222,-.1154;-2.4418,2.0168,.8072;-.8674,1.8247,1.6263;-1.2414,.8746,.1625;-1.2761,1.9801,-2.0175;-1.1537,3.76,-2.0827;-2.5768,2.9813,-1.3421;1.283,-2.6316,-.0222;.398,-3.0591,.0654;-.5138,-2.0068,.3012;-1.9134,-2.5745,.3459;-.456,-1.2511,-.4963;-.2732,-1.4913,1.2395;-2.9195,-1.531,.5391;-1.9794,-3.3521,1.1234;-2.1189,-3.066,-.6082;-4.2437,-2.0162,.1487;-2.9173,-1.0221,1.9028;-5.3285,-.9755,.2424;-4.1693,-2.3702,-.8827;-4.5534,-2.8777,.7616;-3.285,-1.7665,2.6248;-1.9105,-.7383,2.2;-3.5445,-.1354,1.9828;-4.9584,.1698,-.5181;-6.2549,-1.4163,-.1409;-5.5176,-.6966,1.2847;-5.6846,.8006,-.4707;-2.5689,-.5731,-1.0955;-2.5002,-.3034,-2.0377;-3.3684,.0896,-2.1904;3.074,-2.2129,-.1971;2.7603,.522,.7152;3.1741,.2389,1.8694;3.58,.6746,-.2273; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1845159/Gau-1622971.inp" -scrdir="/tmp/slurmtmp.1845159/" 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 1 1 1 2 2 3 3 4 4 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 25 25 29 29 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 51 54 54 2 6 8 3 53 4 5 6 7 10 54 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 33 50 30 53 31 32 33 34 35 36 37 38 39 50 40 41 42 43 44 45 46 47 48 49 51 52 55 56 1.3485 1.3345 1.0831 1.3719 1.0 1.3744 1.0818 1.3695 1.0814 1.4095 1.43 1.5052 1.0956 1.0994 1.5204 1.0901 1.0876 1.4913 1.4933 1.4924 1.086 1.0863 1.0863 1.0867 1.0859 1.0866 1.0851 1.0862 1.0869 2.36 2.3325 0.9868 1.8476 1.4122 1.511 1.1002 1.0973 1.4624 1.1016 1.0928 1.4634 1.4556 1.9267 1.5062 1.093 1.1017 1.1003 1.0875 1.089 1.4237 1.0952 1.0955 0.9631 0.9825 0.9651 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 18 33 29 30 30 30 32 32 33 31 31 31 35 35 36 25 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 25 25 35 50 2 9 9 55 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 30 31 31 31 31 31 31 32 32 32 32 32 32 33 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 50 50 50 51 53 54 54 54 6 8 8 3 53 53 4 5 5 6 7 7 4 54 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 33 50 50 31 32 33 34 33 34 34 35 36 37 36 37 37 31 38 39 50 39 50 50 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 35 51 51 52 29 55 56 56 115.5246 121.7365 122.7389 103.1868 128.4066 128.4066 108.644 121.3573 129.9985 109.4691 128.9469 121.5839 103.1754 109.4712 109.0821 111.1673 111.6955 107.2372 111.3477 106.2068 115.3504 109.4114 111.5687 106.4142 105.2264 108.5359 108.1118 111.8528 109.8632 109.0376 108.7304 109.1856 108.7755 108.6733 108.7467 110.231 110.2223 110.1478 107.8509 108.9098 109.2711 110.4944 109.7833 110.4764 109.324 108.5835 108.3713 110.6173 109.6095 110.2902 163.9899 136.2 58.6532 105.7255 108.8464 110.9104 110.563 109.1566 110.7512 106.5981 111.907 109.9764 108.5061 111.6669 107.8733 106.7014 113.506 110.5305 111.8519 96.7446 111.5454 95.9245 128.3725 113.9533 107.3117 111.4203 109.3596 107.6547 106.9115 112.2006 110.4056 110.6447 107.8574 108.0694 107.494 109.5964 108.0214 111.0685 110.901 110.38 106.8229 107.7298 87.3972 107.8819 164.3269 101.5709 158.1546 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 30 30 29 29 53 53 11 11 -1 -2 192.5473 estimate D2E/DX2|estimate D2E/DX2 180.9122 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 6 6 8 8 2 8 1 1 53 53 1 3 2 2 5 5 3 7 54 54 54 10 10 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 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 14 14 23 23 24 24 18 50 18 18 33 33 31 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 50 50 50 32 32 32 38 38 38 50 50 50 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 38 47 48 25 35 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 25 25 25 25 25 25 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 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 40 40 40 50 50 54 2 2 2 2 6 6 3 3 3 3 53 53 4 4 4 4 6 6 10 10 10 54 54 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 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 25 25 25 25 25 25 33 33 50 50 50 50 53 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 50 50 50 50 50 50 40 40 40 40 40 40 40 40 40 46 46 46 51 51 55 3 53 3 53 4 4 4 5 4 5 29 29 6 7 6 7 1 1 11 12 13 55 56 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 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 33 50 33 50 33 50 31 31 35 51 35 51 2 32 33 34 35 36 37 35 36 37 35 36 37 25 25 25 38 39 50 38 39 50 38 39 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 51 25 51 25 51 46 47 48 46 47 48 46 47 48 49 49 49 52 52 56 0.0669 -179.9331 -179.9062 0.0938 -0.0187 179.9541 -0.0868 179.7597 179.9132 -0.2403 -125.7709 54.2291 0.0819 179.9446 -179.7469 0.1158 -0.0391 -179.9137 -107.0523 10.9946 129.4303 160.4819 -19.5181 -86.0719 33.8278 153.9425 153.4383 -86.662 33.4527 37.6517 157.5514 -82.3339 165.9989 45.937 -75.486 44.4682 -75.5936 162.9833 -70.5968 169.3414 47.9183 -64.1069 175.8648 55.954 57.7061 -62.3222 177.767 176.6587 56.6305 -63.2804 176.881 56.9385 -63.8252 57.3627 -62.5798 176.6564 -61.3057 178.7518 57.9881 59.0595 -61.7091 178.4789 177.1924 56.4237 -63.3883 -63.9479 175.2835 55.4715 103.7003 -100.917 -138.2092 17.1736 -16.1032 139.2795 59.8081 -100.4616 -94.0359 89.5245 78.233 -98.2067 -144.6665 175.8787 55.7728 -62.2572 -177.9239 57.3537 -59.0137 -56.7385 178.5391 62.1717 60.3265 -64.3959 179.2367 -157.309 82.7701 -36.8955 161.5148 -73.5478 62.5821 -74.7071 50.2303 -173.6398 42.231 167.1683 -56.7017 -176.6818 -55.4557 61.2611 58.2069 179.4329 -63.8503 -77.1878 44.0382 160.755 -69.0875 51.2568 170.1318 55.2851 175.6294 -65.4955 172.2969 -67.3588 51.5162 -97.4096 69.9539 151.0401 -41.5965 27.4599 -165.1766 54.8481 175.7819 -67.3796 -65.2327 55.7011 172.5396 178.9569 -60.1093 56.7292 177.614 58.4389 -59.7484 -107.6681 85.6074 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2322.1537965881 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 153 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00016 0.00063 0.00167 0.00188 0.00213 0.00257 0.00264 0.00348 0.00365 0.00379 0.00428 0.00457 0.00538 0.00626 0.00692 0.00715 0.00901 0.00937 0.01046 0.01166 0.01266 0.01601 0.01721 0.01863 0.02197 0.02265 0.02336 0.02460 0.02606 0.03093 0.03429 0.03517 0.03719 0.03906 0.04169 0.04294 0.04567 0.04757 0.04849 0.04880 0.04996 0.05086 0.05217 0.05354 0.05462 0.05593 0.05705 0.05774 0.05878 0.05901 0.05945 0.06007 0.06057 0.06063 0.06105 0.06222 0.06337 0.06420 0.06643 0.06929 0.07591 0.08500 0.08596 0.08901 0.09039 0.09340 0.09995 0.10874 0.11248 0.11419 0.11990 0.12166 0.12325 0.13401 0.13623 0.13925 0.14131 0.14599 0.14957 0.15131 0.15681 0.15808 0.15904 0.16024 0.16035 0.16145 0.16242 0.16292 0.16488 0.16532 0.16756 0.17090 0.17159 0.18082 0.19328 0.20175 0.22676 0.23101 0.23896 0.25240 0.26368 0.27982 0.28811 0.29999 0.30690 0.31776 0.31788 0.32464 0.33272 0.33475 0.33568 0.33659 0.33717 0.33853 0.34046 0.34205 0.34222 0.34390 0.34523 0.34606 0.34701 0.34784 0.34998 0.35093 0.35165 0.35180 0.35230 0.35242 0.35309 0.35350 0.35411 0.35480 0.35669 0.35826 0.35875 0.35990 0.36124 0.36816 0.36949 0.39454 0.39686 0.42067 0.42485 0.44449 0.44698 0.46010 0.46543 0.47651 0.49668 0.51977 0.52619 0.53919 0.54520 0.54766 0.58202 0.58315 0.75016 0.78313 1.09680 1.83130 3.46827 -2.21044195e-09 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 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 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 2.54838 2.49221 2.03800 2.58195 1.94539 2.58203 2.03473 2.59307 2.03874 2.68529 2.63135 2.84735 2.06198 2.05971 2.86630 2.05665 2.05773 2.82041 2.82208 2.81906 2.05218 2.05205 2.05264 2.05362 2.05455 2.04795 2.05055 2.05285 2.05261 4.23843 5.54753 1.85590 6.23575 2.66943 2.85512 2.07920 2.07125 2.76263 2.08270 2.06474 2.76721 2.75295 3.56622 2.84230 2.06441 2.08222 2.07843 2.05675 2.05830 2.68730 2.07029 2.07027 1.82001 1.86487 1.82226 2.37384 2.33208 1.95624 2.13082 2.19612 1.86970 2.21073 2.20274 1.84384 2.12745 2.31190 1.92623 2.23441 2.12255 1.82877 2.03617 1.99528 1.92399 1.84561 1.86456 1.95653 1.87526 2.03216 1.92775 1.91523 1.85110 1.83891 1.89231 1.87427 1.94453 1.93787 1.90042 1.89685 1.90872 1.89869 1.89496 1.89928 1.92316 1.92319 1.92398 1.88589 1.89983 1.90156 1.92827 1.92136 1.92614 1.91292 1.89656 1.88995 1.92895 1.91076 1.92420 2.74183 2.19928 0.93085 1.85955 1.89340 1.94057 1.92105 1.90302 1.93826 1.86785 1.97219 1.91389 1.88994 1.94237 1.88077 1.86022 1.90808 1.91029 1.94814 1.94663 1.95183 1.98155 1.72005 2.00699 1.87155 1.93545 1.90479 1.87568 1.86440 1.96538 1.92110 1.92615 1.88790 1.89121 1.86908 1.91527 1.87977 1.94102 1.93356 1.93055 1.86260 1.87906 1.79356 1.33261 3.00315 1.77406 2.72724 1.95281 2.08088 2.24950 3.48947 2.86665 0.00009 3.13618 3.14138 -0.00571 0.00003 -3.14125 -0.00016 -3.14080 -3.13629 0.00626 3.01140 -0.13670 0.00019 -3.14128 3.14068 -0.00078 -0.00014 3.14134 -1.28585 0.81465 2.83648 3.12104 -0.02121 -1.31025 0.80172 2.88701 2.83965 -1.33157 0.75371 0.78986 2.90183 -1.29607 3.08863 1.00903 -1.12309 0.93644 -1.14317 3.00790 -1.06793 3.13565 1.00353 -1.06856 3.12153 1.02710 1.03913 -1.05397 3.13479 3.11691 1.02382 -1.07061 3.01693 0.92233 -1.17895 0.95297 -1.14163 3.04027 -1.11739 3.07119 0.96991 1.11564 -0.99391 -3.08411 -3.10975 1.06389 -1.02631 -1.03717 3.13646 1.04627 2.77403 -2.11586 -1.44402 -0.05072 0.68902 2.08233 -0.16964 -1.86198 -1.62935 1.37092 1.01434 -2.26858 2.00777 -2.77902 1.41164 -0.65504 -3.04679 1.05853 -0.96477 -0.93098 -3.10884 1.15105 1.12300 -1.05486 -3.07816 -2.08853 2.10785 0.00993 2.88833 -1.22458 0.68076 -1.23256 0.93771 2.84305 0.80102 2.97129 -1.40655 -3.10033 -0.97886 1.05058 1.01474 3.13622 -1.11753 -0.91277 1.20870 -3.04504 -1.14578 0.96225 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-0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00049 0.00001 0.00052 0.00000 0.00051 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00053 0.00000 2.54838 2.49221 2.03800 2.58195 1.94539 2.58202 2.03472 2.59307 2.03874 2.68529 2.63135 2.84734 2.06198 2.05971 2.86630 2.05665 2.05773 2.82041 2.82208 2.81907 2.05218 2.05205 2.05264 2.05362 2.05455 2.04795 2.05055 2.05285 2.05261 4.23813 5.54803 1.85590 6.23577 2.66943 2.85512 2.07920 2.07125 2.76262 2.08270 2.06474 2.76721 2.75295 3.56621 2.84230 2.06441 2.08222 2.07843 2.05675 2.05830 2.68730 2.07029 2.07027 1.82001 1.86488 1.82226 2.37384 2.33208 1.95624 2.13082 2.19612 1.86970 2.21074 2.20274 1.84384 2.12744 2.31191 1.92623 2.23441 2.12255 1.82877 2.03617 1.99528 1.92399 1.84561 1.86455 1.95654 1.87526 2.03217 1.92775 1.91522 1.85110 1.83891 1.89231 1.87426 1.94453 1.93788 1.90042 1.89686 1.90871 1.89869 1.89497 1.89928 1.92316 1.92319 1.92397 1.88589 1.89984 1.90155 1.92827 1.92138 1.92613 1.91291 1.89656 1.88995 1.92895 1.91076 1.92420 2.74202 2.19920 0.93077 1.85954 1.89340 1.94057 1.92104 1.90302 1.93827 1.86785 1.97220 1.91389 1.88994 1.94237 1.88077 1.86022 1.90813 1.91030 1.94815 1.94662 1.95183 1.98153 1.72007 2.00698 1.87155 1.93545 1.90480 1.87568 1.86440 1.96538 1.92110 1.92615 1.88790 1.89121 1.86908 1.91527 1.87977 1.94102 1.93356 1.93055 1.86260 1.87907 1.79346 1.33264 3.00314 1.77405 2.72725 1.95281 2.08088 2.24950 3.48943 2.86659 0.00009 3.13617 3.14138 -0.00572 0.00002 -3.14125 -0.00017 -3.14079 -3.13628 0.00628 3.01086 -0.13726 0.00019 -3.14127 3.14066 -0.00080 -0.00013 3.14134 -1.28587 0.81462 2.83646 3.12105 -0.02120 -1.31014 0.80183 2.88712 2.83976 -1.33145 0.75383 0.78998 2.90195 -1.29595 3.08874 1.00914 -1.12298 0.93654 -1.14307 3.00800 -1.06783 3.13575 1.00363 -1.06853 3.12156 1.02713 1.03916 -1.05394 3.13482 3.11693 1.02384 -1.07059 3.01695 0.92234 -1.17892 0.95300 -1.14161 3.04031 -1.11736 3.07121 0.96995 1.11573 -0.99382 -3.08402 -3.10966 1.06398 -1.02622 -1.03708 3.13655 1.04635 2.77458 -2.11563 -1.44347 -0.05049 0.68958 2.08256 -0.17024 -1.86211 -1.62958 1.37069 1.01435 -2.26857 2.00774 -2.77899 1.41167 -0.65500 -3.04671 1.05861 -0.96469 -0.93090 -3.10876 1.15113 1.12309 -1.05478 -3.07808 -2.08841 2.10797 0.01004 2.88838 -1.22451 0.68085 -1.23250 0.93778 2.84315 0.80108 2.97136 -1.40646 -3.10033 -0.97885 1.05058 1.01472 3.13620 -1.11755 -0.91280 1.20867 -3.04507 -1.14578 0.96226 3.02158 1.00102 3.10906 -1.11481 3.08990 -1.08525 0.97407 -0.96725 -2.40995 -3.13523 1.70525 1.08143 -0.36128 1.02553 3.13183 -1.11624 -1.07779 1.02850 3.06362 -3.09347 -0.98717 1.04795 3.10395 1.03053 -1.03128 -2.84216 -1.36712 3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001087 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.733747e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 3 3 4 4 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 25 25 29 29 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 51 54 54 2 6 8 3 53 4 5 6 7 10 54 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 33 50 30 53 31 32 33 34 35 36 37 38 39 50 40 41 42 43 44 45 46 47 48 49 51 52 55 56 1.3485 1.3188 1.0785 1.3663 1.0295 1.3663 1.0767 1.3722 1.0789 1.421 1.3925 1.5068 1.0912 1.09 1.5168 1.0883 1.0889 1.4925 1.4934 1.4918 1.086 1.0859 1.0862 1.0867 1.0872 1.0837 1.0851 1.0863 1.0862 2.2429 2.9356 0.9821 3.2998 1.4126 1.5109 1.1003 1.0961 1.4619 1.1021 1.0926 1.4643 1.4568 1.8872 1.5041 1.0924 1.1019 1.0999 1.0884 1.0892 1.4221 1.0956 1.0955 0.9631 0.9868 0.9643 1.2562 1.2341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 18 33 29 30 30 30 32 32 33 31 31 31 35 35 36 25 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 25 25 35 50 2 9 9 55 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 30 31 31 31 31 31 31 32 32 32 32 32 32 33 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 50 50 50 51 53 54 54 54 6 8 8 3 53 53 4 5 5 6 7 7 4 54 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 33 50 50 31 32 33 34 33 34 34 35 36 37 36 37 37 31 38 39 50 39 50 50 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 35 51 51 52 29 55 56 56 112.0844 122.087 125.8286 107.1257 126.6657 126.2077 105.6441 121.8936 132.4622 110.365 128.022 121.613 104.7808 116.6639 114.321 110.2366 105.7455 106.8313 112.1011 107.4444 116.4344 110.452 109.7344 106.0603 105.362 108.4215 107.3876 111.4132 111.0317 108.8858 108.6817 109.3614 108.7867 108.5734 108.8206 110.189 110.1906 110.2358 108.0536 108.8525 108.9512 110.4815 110.0861 110.3597 109.6023 108.6648 108.2863 110.5205 109.4788 110.2485 157.0954 126.0097 53.3336 106.5446 108.4838 111.1864 110.068 109.0351 111.0542 107.0199 112.9983 109.6576 108.2858 111.2895 107.7603 106.5826 109.3252 109.4518 111.62 111.5335 111.8315 113.5346 98.5515 114.9919 107.2321 110.893 109.1365 107.4687 106.8224 112.6079 110.0709 110.3601 108.169 108.3581 107.0906 109.7367 107.7029 111.2125 110.7851 110.6124 106.7193 107.6623 102.7637 76.3529 172.0677 101.6459 156.2592 111.8875 119.2258 128.8867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 30 29 53 11 -1 199.9319 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 6 6 8 8 2 8 1 1 53 53 1 3 2 2 5 5 3 7 54 54 54 10 10 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 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 14 14 23 23 24 24 18 50 18 18 33 33 31 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 50 50 50 32 32 32 38 38 38 50 50 50 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 38 47 48 25 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 25 25 25 25 25 25 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 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 40 40 40 50 50 2 2 2 2 6 6 3 3 3 3 53 53 4 4 4 4 6 6 10 10 10 54 54 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 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 25 25 25 25 25 25 33 33 50 50 50 50 53 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 50 50 50 50 50 50 40 40 40 40 40 40 40 40 40 46 46 46 51 51 3 53 3 53 4 4 4 5 4 5 29 29 6 7 6 7 1 1 11 12 13 55 56 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 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 33 50 33 50 33 50 31 31 35 51 35 51 2 32 33 34 35 36 37 35 36 37 35 36 37 25 25 25 38 39 50 38 39 50 38 39 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 51 25 51 25 51 46 47 48 46 47 48 46 47 48 49 49 49 52 52 0.005 179.69 179.9876 -0.3274 0.0016 -179.9802 -0.0094 -179.9547 -179.6963 0.3584 172.5405 -7.8325 0.0107 -179.9819 179.9478 -0.0448 -0.0077 179.9854 -73.6737 46.6759 162.5184 178.8227 -1.2153 -75.0717 45.9351 165.4132 162.6998 -76.2934 43.1847 45.2558 166.2627 -74.2593 176.9656 57.8132 -64.3485 53.6539 -65.4986 172.3398 -61.188 179.6596 57.4979 -61.2241 178.8504 58.8487 59.5375 -60.388 179.6103 178.586 58.6605 -61.3412 172.8576 52.8455 -67.549 54.6014 -65.4107 174.1948 -64.0214 175.9664 55.5719 63.9214 -56.9468 -176.7063 -178.1754 60.9564 -58.8031 -59.4256 179.7062 59.9467 158.94 -121.2296 -82.7364 -2.9061 39.4782 119.3085 -9.7196 -106.6836 -93.3549 78.5477 58.1173 -129.9801 115.0369 -159.226 80.8809 -37.5312 -174.5685 60.6494 -55.2771 -53.3411 -178.1233 65.9502 64.3431 -60.4391 -176.3655 -119.6639 120.7709 0.5688 165.4893 -70.1633 39.0048 -70.6205 53.7268 162.8949 45.895 170.2424 -80.5895 -177.6358 -56.0844 60.1938 58.1405 179.6919 -64.0299 -52.2978 69.2536 -174.4682 -65.6486 55.1329 173.1235 57.3531 178.1346 -63.8747 177.038 -62.1805 55.8101 -55.4184 -138.1083 -179.6359 97.6741 61.9612 -20.7288 58.7602 179.4421 -63.9541 -61.7513 58.9306 175.5344 -177.2408 -56.5588 60.045 177.8417 59.0434 -59.0895 -162.8429 -78.3001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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:-5.3352,-1.2982,-.525;-4.2013,-1.2647,.2039;-4.649,-.965,1.4655;-6.0165,-.8337,1.4268;-3.9645,-.8696,2.2979;-6.4596,-1.0479,.1488;-6.7003,-.6028,2.2321;-5.3242,-1.5152,-1.5862;-.9943,1.0741,-.6853;-.7449,1.7876,.5044;.0107,3.0468,.1737;-1.6804,2.0881,.989;-.2015,1.176,1.2387;1.5216,2.8973,.0933;-.3141,3.4196,-.7978;-.1605,3.8225,.9166;2.0737,4.1162,-.5652;1.9199,1.6942,-.6964;2.0947,2.7938,1.4674;1.7037,4.1603,-1.5853;3.1581,4.0526,-.5614;1.7482,4.991,-.0096;3.0047,1.6811,-.7593;1.4824,1.7634,-1.6878;1.5701,.7997,-.1882;1.6614,1.9373,1.9736;1.8705,3.7101,2.0059;3.17,2.6608,1.381;-1.5733,-2.1695,-.1402;-.7802,-2.7564,-.1575;.3267,-1.8987,-.3406;1.5948,-2.7178,-.2761;.3568,-1.1244,.4404;.252,-1.3728,-1.3008;2.7895,-1.8851,-.4097;1.5672,-3.5147,-1.0362;1.6384,-3.2133,.6969;3.9693,-2.5976,.0822;2.9765,-1.4214,-1.7767;5.2337,-1.7797,.0535;3.7591,-2.9039,1.1101;4.1534,-3.5177,-.4951;3.247,-2.2402,-2.4602;2.0636,-.9633,-2.1499;3.7627,-.6693,-1.8229;5.0334,-.5656,.7697;6.0325,-2.3747,.5088;5.543,-1.5687,-.976;5.8665,-.0824,.7667;2.513,-.8355,1.1821;2.4315,-.5325,2.1132;3.3454,-.304,2.3231;-3.2618,-1.4206,-.1012;-2.3791,1.1829,-1.0249;-2.7583,.951,-2.2022;-3.2185,1.5105,-.1465; 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0.2524202 0.1002945 0.0790980 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= 1016 1014 1014 1016 1016 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= 1005 1005 1005 1005 1005 MxSgAt= 56 MxSgA2= 56. 1 1.19168944e+01 3.25802384e+00 1.53077066e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 0.017848960 -0.006660803 0.026500538 0.042765904 -0.004721705 -0.021395348 -0.009721127 0.004357308 -0.023026366 -0.015009966 0.000915441 0.003773954 0.001102546 -0.000103330 0.002500661 -0.026220055 0.001045540 0.010319262 -0.003363199 0.000315768 0.000406730 -0.001932848 0.000929191 -0.002073244 0.034751898 -0.007067884 0.004568154 -0.014974756 0.013511449 -0.014962954 -0.001772808 0.001856661 -0.000904745 -0.004782595 -0.003328770 0.004597889 0.001161825 -0.002454259 0.005434752 -0.000512872 0.001274886 0.000439070 -0.000538845 0.000292316 -0.000735907 -0.000691216 0.000748181 -0.000397235 -0.000087712 0.000126875 0.000203603 0.000479551 0.000379611 0.000111733 0.000166328 -0.000209075 0.000130695 0.000016137 -0.000029141 -0.000068684 -0.000008907 -0.000000920 0.000014900 0.000012845 -0.000070424 -0.000040127 0.000123159 -0.000186260 -0.000004065 0.000027532 0.000106142 0.000146022 0.000012646 -0.000066360 -0.000002033 -0.000369193 -0.000025236 -0.000141887 0.000137478 -0.000063223 -0.000073856 -0.000041235 -0.000150743 -0.000081625 -0.024170838 -0.013559863 0.002462417 0.021025530 0.007178784 -0.002740694 -0.005231827 0.008147733 0.001291549 0.000033007 -0.001918446 -0.000125278 -0.000061049 -0.001353282 0.000929274 0.000207055 -0.001046083 -0.000642809 0.001126519 0.000234006 -0.000039379 -0.000029317 -0.000032100 -0.000055140 -0.000056137 -0.000047315 0.000031215 -0.000102396 -0.000425445 -0.000187525 0.000071842 -0.000041695 0.000286444 -0.000035584 0.000181077 -0.000016937 -0.000043819 0.000050990 -0.000079886 0.000041674 0.000085077 -0.000043890 0.000059711 0.000027726 -0.000096082 -0.000106895 0.000249498 0.000117460 0.000207532 -0.000036827 0.000052581 0.000068573 -0.000119289 -0.000010405 0.000052714 -0.000051968 0.000019291 -0.000063920 -0.000044558 -0.000044749 -0.000058307 -0.000076151 -0.000009103 -0.000171445 0.000203961 -0.000162157 0.000113084 -0.000024865 0.000166103 0.000051985 0.000031847 -0.000006989 0.001835617 0.003360051 0.002034162 0.054235301 -0.005439664 0.006096146 -0.042121402 -0.000734685 -0.002258164 -0.025456683 0.004480250 -0.002207342 0.054235301 0.009114202 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1223.44155240014 -1223.44155379863 -0.000001398490 -1223.44155380237 -0.000000003733 -1223.44155380366 -0.000000001294 -1223.44155380474 -0.000000001078 -1223.44155380 5 1.218461917492e+03 -7.379792822098e+03 2.678687965430e+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) PT760695.800S 2025-06-23T21:40:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 0.343034 -0.308386 -0.045169 0.082728 0.126504 -0.698481 0.115740 0.132136 -0.475620 0.091141 -0.081759 0.109538 0.099197 0.181383 0.129661 0.119843 -0.134795 -0.230045 -0.191274 0.126746 0.121096 0.125130 0.150710 0.150064 0.039279 0.140510 0.130415 0.122673 0.336601 -0.606795 0.146526 0.100338 0.036298 0.046217 -0.302231 0.052811 0.070382 0.003829 -0.210574 0.124208 0.083499 0.060551 0.085014 0.107450 0.102051 -0.622153 0.052906 0.060619 0.371509 0.289698 -0.718012 0.368490 0.245296 0.796760 -0.800113 -0.753175 -0.00000 -18.98632 -18.96548 -18.94516 -18.94031 -18.92550 -18.92023 -14.30577 -14.20440 -14.17811 -14.14784 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0.12900 0.13248 0.13513 0.13706 0.13933 0.14375 0.14522 0.15012 0.15225 0.15550 0.15990 0.16305 0.16852 0.17173 0.17498 0.17683 0.18117 0.18634 0.19176 0.19950 0.20413 0.20527 0.21437 0.22002 0.22379 0.22752 0.23677 0.23958 0.24588 0.24752 0.25321 0.25619 0.25966 0.26496 0.26554 0.27126 0.27593 0.27701 0.27982 0.28367 0.28693 0.29204 0.29519 0.29925 0.30497 0.30910 0.31244 0.32301 0.32787 0.33050 0.33082 0.33503 0.34321 0.34589 0.34730 0.35233 0.35539 0.35863 0.36006 0.36255 0.36771 0.36928 0.37445 0.37965 0.38183 0.38458 0.38813 0.39205 0.39280 0.39529 0.40020 0.40219 0.40576 0.40894 0.41520 0.41873 0.42068 0.42341 0.42420 0.42782 0.43031 0.43259 0.43316 0.43631 0.43960 0.44313 0.44496 0.44816 0.45066 0.45441 0.46018 0.46256 0.46605 0.46846 0.47013 0.47240 0.47571 0.47969 0.48177 0.48357 0.49039 0.49226 0.49521 0.50111 0.50801 0.51275 0.51427 0.51808 0.52288 0.52584 0.52762 0.54135 0.54492 0.54523 0.54740 0.55274 0.56058 0.56814 0.57386 0.58418 0.58587 0.59008 0.59775 0.60631 0.60842 0.60960 0.61845 0.62204 0.62741 0.63936 0.64488 0.65052 0.66161 0.66341 0.66681 0.67856 0.68242 0.68853 0.69247 0.69734 0.70482 0.71637 0.71963 0.72735 0.73283 0.73604 0.74331 0.74610 0.74860 0.75660 0.76461 0.77694 0.77943 0.79100 0.79630 0.80093 0.81006 0.82804 0.83046 0.84025 0.84482 0.84737 0.84822 0.85284 0.85736 0.86855 0.87568 0.87768 0.88200 0.89074 0.89485 0.90493 0.90805 0.91337 0.91541 0.93111 0.93657 0.94289 0.94407 0.94798 0.95300 0.96530 0.96832 0.98063 0.98757 0.99621 1.00117 1.00839 1.01215 1.01804 1.03182 1.03303 1.04365 1.04813 1.05967 1.06558 1.07035 1.08356 1.09561 1.10140 1.10520 1.11402 1.12173 1.12615 1.13626 1.14041 1.14700 1.15589 1.16814 1.17687 1.17779 1.18185 1.18284 1.19147 1.19828 1.21102 1.21305 1.22574 1.22871 1.24174 1.24800 1.26264 1.27138 1.29774 1.30038 1.30901 1.31379 1.31470 1.33155 1.34479 1.35906 1.36699 1.37794 1.37977 1.38237 1.39565 1.39785 1.40395 1.41685 1.41962 1.42623 1.43600 1.44151 1.44811 1.45640 1.47485 1.48005 1.48266 1.48922 1.49413 1.49829 1.50757 1.51108 1.51706 1.52047 1.52360 1.52863 1.53465 1.53887 1.54135 1.54559 1.54781 1.55305 1.55974 1.56132 1.56463 1.57349 1.58036 1.58167 1.58708 1.59296 1.59734 1.60364 1.60899 1.61607 1.61966 1.62148 1.62573 1.62812 1.63031 1.63295 1.63887 1.64102 1.64646 1.64959 1.65370 1.66114 1.67115 1.67203 1.67888 1.68448 1.69642 1.69720 1.70505 1.71477 1.73283 1.74303 1.74563 1.75486 1.76003 1.76420 1.77156 1.78211 1.78479 1.79552 1.81402 1.82121 1.82853 1.83284 1.84151 1.84877 1.85811 1.86559 1.88247 1.89034 1.89733 1.90190 1.91733 1.92409 1.92544 1.93184 1.94037 1.94664 1.95640 1.96250 1.96747 1.97494 1.98184 1.98857 1.99249 1.99495 2.00408 2.01703 2.02907 2.03817 2.04622 2.05458 2.05689 2.06387 2.07363 2.08449 2.08733 2.09561 2.10928 2.11843 2.12129 2.13073 2.13763 2.13950 2.15098 2.15644 2.16438 2.17278 2.17647 2.18987 2.19682 2.20273 2.20773 2.21956 2.22680 2.23500 2.24341 2.24854 2.25019 2.25821 2.26341 2.26398 2.26729 2.27285 2.27772 2.28603 2.29577 2.30068 2.30831 2.31339 2.31481 2.32358 2.33004 2.33975 2.34445 2.35969 2.36723 2.36841 2.37838 2.39150 2.39600 2.39835 2.40181 2.40504 2.41487 2.41688 2.41970 2.42630 2.43305 2.43992 2.44909 2.45201 2.46131 2.46952 2.48719 2.49001 2.49080 2.50061 2.50615 2.51513 2.51659 2.52570 2.53340 2.54504 2.55045 2.55585 2.55838 2.56111 2.57486 2.57864 2.58494 2.58659 2.59169 2.59880 2.60038 2.61367 2.61649 2.62671 2.63159 2.63272 2.64091 2.65219 2.65884 2.66286 2.66876 2.66907 2.68108 2.68862 2.69602 2.69820 2.70975 2.71105 2.71650 2.72189 2.73055 2.74215 2.74461 2.75556 2.75835 2.77652 2.77855 2.78119 2.79398 2.79983 2.80265 2.80730 2.81775 2.82159 2.82396 2.83700 2.84122 2.84539 2.85926 2.86467 2.86697 2.88187 2.88361 2.88595 2.89630 2.89966 2.90233 2.90591 2.91010 2.91598 2.93046 2.93791 2.94448 2.95148 2.96352 2.96804 2.97777 2.98888 2.99447 2.99893 3.00625 3.01087 3.01998 3.02330 3.02539 3.03806 3.04407 3.04576 3.05107 3.05798 3.06481 3.06870 3.07886 3.08747 3.09356 3.09821 3.10768 3.10889 3.12354 3.12853 3.13996 3.14228 3.14732 3.15629 3.16360 3.16694 3.17292 3.18025 3.18551 3.19080 3.19537 3.20056 3.21786 3.22268 3.23461 3.23839 3.24543 3.25424 3.26976 3.27959 3.28183 3.29301 3.29884 3.30021 3.31292 3.31700 3.32026 3.33370 3.34239 3.34519 3.35133 3.35587 3.35805 3.36760 3.37091 3.37415 3.38129 3.39177 3.39818 3.40623 3.41184 3.41675 3.42296 3.42559 3.43152 3.43471 3.43632 3.43994 3.44608 3.45462 3.46346 3.47891 3.48131 3.48314 3.48959 3.49945 3.51006 3.51564 3.52622 3.53043 3.54132 3.54559 3.55017 3.55230 3.55567 3.55754 3.56743 3.57243 3.57608 3.58154 3.59307 3.59343 3.59971 3.60782 3.61385 3.62232 3.63189 3.63406 3.64820 3.65359 3.66788 3.67539 3.68954 3.69340 3.69813 3.70372 3.71980 3.72442 3.72885 3.73783 3.76496 3.77098 3.78318 3.79056 3.79251 3.80179 3.82625 3.83679 3.85724 3.87208 3.87612 3.87960 3.89698 3.90297 3.91199 3.92620 3.94440 3.94739 3.95378 3.95540 3.98299 4.00657 4.00871 4.01086 4.02349 4.05263 4.06061 4.06769 4.08263 4.08510 4.10104 4.11555 4.12749 4.14697 4.15892 4.16533 4.17105 4.18636 4.19229 4.20523 4.22591 4.23089 4.24268 4.24867 4.25072 4.28494 4.30811 4.31024 4.32909 4.34290 4.34794 4.35509 4.36188 4.36988 4.37428 4.38442 4.40292 4.41561 4.42743 4.43451 4.44767 4.45583 4.47823 4.49268 4.50185 4.53530 4.53874 4.55034 4.58613 4.60467 4.64374 4.65243 4.66317 4.70219 4.73208 4.75631 4.77356 4.78323 4.79153 4.86169 4.87097 4.89019 4.91568 4.92598 4.96442 4.97131 4.97779 5.03436 5.03770 5.12812 5.15876 5.16088 5.19041 5.21799 5.24745 5.24958 5.27257 5.29344 5.31120 5.31337 5.32066 5.33232 5.33650 5.33915 5.35197 5.37318 5.37652 5.38223 5.38717 5.40076 5.40476 5.41191 5.41897 5.43590 5.44011 5.44142 5.45072 5.46494 5.48834 5.49019 5.49590 5.51500 5.52751 5.53026 5.54842 5.55360 5.56343 5.56927 5.57299 5.57777 5.58509 5.60374 5.61011 5.61445 5.62047 5.66548 5.67137 5.68549 5.72121 5.72405 5.78304 5.79122 5.79420 5.82211 5.86654 5.86729 5.86952 5.87761 5.89314 5.90123 5.90993 5.95367 5.98659 6.01422 6.04926 6.06866 6.08648 6.09506 6.11039 6.12228 6.18429 6.24025 6.30798 6.31988 6.36388 6.39676 6.40276 6.43395 6.48773 6.51432 6.52568 6.53248 6.56930 6.59135 6.61080 6.62702 6.63127 6.66162 6.82605 6.84790 6.85501 6.87869 6.88427 6.89386 6.91400 6.96192 7.02432 7.07458 7.10610 7.12074 7.13796 7.16370 7.20675 7.30630 7.31422 7.34194 7.36552 7.39172 7.51264 7.67162 7.69102 22.48816 22.50265 22.52358 22.53924 22.57612 22.58946 22.60802 22.63511 22.64003 22.68371 22.74363 22.93631 22.94490 23.73467 32.37377 32.54943 32.73311 32.77135 43.83226 44.02460 44.06355 44.11938 44.14171 44.45783 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 0.369087 -0.416358 -0.010120 0.049111 0.127263 -0.729982 0.109096 0.134514 -0.482216 0.100955 -0.111086 0.083582 0.112154 0.180035 0.143484 0.121594 -0.132134 -0.265389 -0.162368 0.127984 0.122533 0.125306 0.137342 0.141912 0.111295 0.127565 0.130294 0.122996 0.389140 -0.677005 0.099913 0.111007 0.034449 0.057454 -0.327634 0.045784 0.059174 0.061959 -0.182016 0.121775 0.064471 0.053760 0.082249 0.097593 0.095723 -0.633373 0.048342 0.060009 0.372219 0.316759 -0.756150 0.369380 0.313116 0.939770 -0.832143 -0.754176 -0.00000 8.44162633e+00 5.31799991e+00 -3.24448434e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 21.4565 13.5170 -8.2467 26.6664 -204.3667 -92.5735 -146.8415 -14.8357 -18.9299 -3.3522 -56.4395 55.3538 1.0858 -14.8357 -18.9299 -3.3522 973.9605 224.7892 -7.2184 71.2027 8.8470 -13.0375 44.1039 47.1208 -49.3929 9.8979 -14358.2429 -3584.4904 -1001.6147 -888.1625 -947.0596 35.5894 -72.2625 -80.9383 -40.0333 -2562.9402 -2277.9855 -847.2726 -5.9519 3.9180 -35.0252 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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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:5.7994,-1.1992,-.0052;4.6577,-1.9072,-.1225;4.9008,-3.1505,.3894;6.2042,-3.1318,.799;4.1423,-3.9143,.4131;6.7656,-1.9047,.5498;6.7683,-3.9292,1.2573;5.8759,-.1763,-.3382;1.0182,.7555,-1.688;.9876,2.158,-1.9139;1.084,2.9906,-.6618;1.8185,2.4552,-2.5557;.0658,2.3491,-2.4634;-.1623,3.0609,.1999;1.8758,2.6158,-.016;1.3126,4.0226,-.9231;.1771,3.8659,1.4101;-.6039,1.7013,.632;-1.2774,3.7358,-.5256;.9718,3.363,1.9531;-.7095,3.9459,2.0321;.5047,4.8522,1.0943;-1.4162,1.8215,1.3438;.236,1.1901,1.0959;-.9478,1.1507,-.2358;-1.5582,3.1455,-1.3917;-.9462,4.7246,-.8298;-2.1249,3.8144,.1493;.6603,-1.8354,-1.6003;-.2082,-2.2768,-1.7242;-1.1398,-1.5582,-.9425;-2.3314,-2.4487,-.6783;-1.4789,-.65,-1.4629;-.6739,-1.2353,-.0044;-3.416,-1.7597,.0189;-2.0082,-3.3467,-.1271;-2.7199,-2.7955,-1.6388;-4.6387,-2.5606,-.0693;-3.0621,-1.4615,1.4002;-5.8533,-1.9378,.5626;-4.836,-2.7343,-1.1296;-4.495,-3.5496,.3946;-2.9326,-2.3685,2.0087;-2.1336,-.8947,1.4339;-3.8308,-.8444,1.8636;-6.1214,-.6817,-.0477;-6.6932,-2.6265,.4201;-5.7216,-1.8208,1.6439;-6.9214,-.3264,.3541;-3.627,.0089,-.6048;-3.7537,.9679,-.7998;-4.7114,1.0559,-.7297;3.7667,-1.576,-.5178;2.2497,.2049,-1.3428;2.1695,-1.0324,-1.1412;3.2395,.9386,-1.2731; Gaussian 16 GINC-C0315 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:-5.8016,-.6579,-.3429;-4.7079,-1.4267,-.1656;-5.0182,-2.678,-.6181;-6.3105,-2.6019,-1.0552;-4.3079,-3.4866,-.5868;-6.7995,-1.3317,-.8809;-6.9144,-3.3865,-1.4837;-5.8208,.3838,-.0643;-.9395,1.0888,1.3369;-.8265,2.4969,1.4913;-.8493,3.267,.1964;-1.6488,2.8771,2.0995;.0954,2.6602,2.0493;.414,3.2164,-.6416;-1.6511,2.9076,-.4458;-1.0185,4.3232,.3997;.1463,3.9759,-1.8982;.7785,1.8117,-.9942;1.5556,3.8595,.0714;-.6681,3.4943,-2.4312;1.0469,3.9693,-2.5049;-.1254,4.9954,-1.6403;1.6091,1.8449,-1.6942;-.083,1.3287,-1.4487;1.0725,1.2875,-.0924;1.7841,3.2994,.9723;1.2806,4.8811,.3177;2.4181,3.851,-.5888;-.7405,-1.52,1.3895;.0968,-2.0062,1.554;1.0846,-1.3873,.756;2.2236,-2.3611,.5627;1.4698,-.4753,1.2362;.6561,-1.0864,-.2069;3.3607,-1.7765,-.1461;1.8554,-3.2654,.0516;2.5729,-2.6799,1.5477;4.53,-2.6444,.0085;3.0504,-1.5302,-1.548;5.7916,-2.1303,-.6291;4.6975,-2.7739,1.0802;4.3338,-3.6458,-.407;2.8759,-2.4584,-2.1118;2.1593,-.9107,-1.63;3.8637,-.9861,-2.0262;6.1259,-.8625,-.0784;6.5849,-2.8603,-.4339;5.6865,-2.0625,-1.7174;6.9531,-.5779,-.4811;3.6692,.0063,.3904;3.8514,.9648,.5386;4.8138,.9907,.4841;-3.8054,-1.1298,.2307;-2.1963,.5966,.9948;-2.189,-.6522,.8586;-3.1376,1.3843,.867; 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 1 1 1 2 2 3 3 4 4 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 25 25 29 29 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 51 54 54 2 6 8 3 53 4 5 6 7 10 54 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 33 50 30 53 31 32 33 34 35 36 37 38 39 50 40 41 42 43 44 45 46 47 48 49 51 52 55 56 1.3485 1.3188 1.0785 1.3663 1.0295 1.3663 1.0767 1.3722 1.0789 1.421 1.3925 1.5068 1.0912 1.09 1.5168 1.0883 1.0889 1.4925 1.4934 1.4918 1.086 1.0859 1.0862 1.0867 1.0872 1.0837 1.0851 1.0863 1.0862 2.2429 2.9356 0.9821 3.2998 1.4126 1.5109 1.1003 1.0961 1.4619 1.1021 1.0926 1.4643 1.4568 1.8872 1.5041 1.0924 1.1019 1.0999 1.0884 1.0892 1.4221 1.0956 1.0955 0.9631 0.9868 0.9643 1.2562 1.2341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 18 33 29 30 30 30 32 32 33 31 31 31 35 35 36 25 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 25 25 35 50 2 9 9 55 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 30 31 31 31 31 31 31 32 32 32 32 32 32 33 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 50 50 50 51 53 54 54 54 6 8 8 3 53 53 4 5 5 6 7 7 4 54 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 33 50 50 31 32 33 34 33 34 34 35 36 37 36 37 37 31 38 39 50 39 50 50 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 35 51 51 52 29 55 56 56 112.0844 122.087 125.8286 107.1257 126.6657 126.2077 105.6441 121.8936 132.4622 110.365 128.022 121.613 104.7808 116.6639 114.321 110.2366 105.7455 106.8313 112.1011 107.4444 116.4344 110.452 109.7344 106.0603 105.362 108.4215 107.3876 111.4132 111.0317 108.8858 108.6817 109.3614 108.7867 108.5734 108.8206 110.189 110.1906 110.2358 108.0536 108.8525 108.9512 110.4815 110.0861 110.3597 109.6023 108.6648 108.2863 110.5205 109.4788 110.2485 157.0954 126.0097 53.3336 106.5446 108.4838 111.1864 110.068 109.0351 111.0542 107.0199 112.9983 109.6576 108.2858 111.2895 107.7603 106.5826 109.3252 109.4518 111.62 111.5335 111.8315 113.5346 98.5515 114.9919 107.2321 110.893 109.1365 107.4687 106.8224 112.6079 110.0709 110.3601 108.169 108.3581 107.0906 109.7367 107.7029 111.2125 110.7851 110.6124 106.7193 107.6623 102.7637 76.3529 172.0677 101.6459 156.2592 111.8875 119.2258 128.8867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 30 30 29 29 53 53 11 11 -1 -2 199.9319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.2468 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 6 6 8 8 2 8 1 1 53 53 1 3 2 2 5 5 3 7 54 54 54 10 10 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 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 14 14 23 23 24 24 18 50 18 18 33 33 31 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 50 50 50 32 32 32 38 38 38 50 50 50 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 38 47 48 25 35 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 25 25 25 25 25 25 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 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 40 40 40 50 50 54 2 2 2 2 6 6 3 3 3 3 53 53 4 4 4 4 6 6 10 10 10 54 54 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 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 25 25 25 25 25 25 33 33 50 50 50 50 53 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 50 50 50 50 50 50 40 40 40 40 40 40 40 40 40 46 46 46 51 51 55 3 53 3 53 4 4 4 5 4 5 29 29 6 7 6 7 1 1 11 12 13 55 56 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 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 33 50 33 50 33 50 31 31 35 51 35 51 2 32 33 34 35 36 37 35 36 37 35 36 37 25 25 25 38 39 50 38 39 50 38 39 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 51 25 51 25 51 46 47 48 46 47 48 46 47 48 49 49 49 52 52 56 0.005 179.69 179.9876 -0.3274 0.0016 -179.9802 -0.0094 -179.9547 -179.6963 0.3584 172.5405 -7.8325 0.0107 -179.9819 179.9478 -0.0448 -0.0077 179.9854 -73.6737 46.6759 162.5184 178.8227 -1.2153 -75.0717 45.9351 165.4132 162.6998 -76.2934 43.1847 45.2558 166.2627 -74.2593 176.9656 57.8132 -64.3485 53.6539 -65.4986 172.3398 -61.188 179.6596 57.4979 -61.2241 178.8504 58.8487 59.5375 -60.388 179.6103 178.586 58.6605 -61.3412 172.8576 52.8455 -67.549 54.6014 -65.4107 174.1948 -64.0214 175.9664 55.5719 63.9214 -56.9468 -176.7063 -178.1754 60.9564 -58.8031 -59.4256 179.7062 59.9467 158.94 -121.2296 -82.7364 -2.9061 39.4782 119.3085 -9.7196 -106.6836 -93.3549 78.5477 58.1173 -129.9801 115.0369 -159.226 80.8809 -37.5312 -174.5685 60.6494 -55.2771 -53.3411 -178.1233 65.9502 64.3431 -60.4391 -176.3655 -119.6639 120.7709 0.5688 165.4893 -70.1633 39.0048 -70.6205 53.7268 162.8949 45.895 170.2424 -80.5895 -177.6358 -56.0844 60.1938 58.1405 179.6919 -64.0299 -52.2978 69.2536 -174.4682 -65.6486 55.1329 173.1235 57.3531 178.1346 -63.8747 177.038 -62.1805 55.8101 -55.4184 -138.1083 -179.6359 97.6741 61.9612 -20.7288 58.7602 179.4421 -63.9541 -61.7513 58.9306 175.5344 -177.2408 -56.5588 60.045 177.8417 59.0434 -59.0895 -162.8429 -78.3001 179.9575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00012 0.00028 0.00106 0.00145 0.00153 0.00201 0.00206 0.00230 0.00251 0.00302 0.00309 0.00362 0.00369 0.00419 0.00461 0.00473 0.00553 0.00567 0.00592 0.00606 0.00849 0.00901 0.01115 0.01172 0.01304 0.01448 0.01738 0.01980 0.02050 0.02296 0.02470 0.02653 0.02726 0.03220 0.03363 0.03704 0.03792 0.03958 0.03978 0.04071 0.04222 0.04399 0.04502 0.04572 0.04584 0.04613 0.04624 0.04689 0.04817 0.04899 0.04994 0.05020 0.05213 0.05345 0.05597 0.05742 0.05915 0.06192 0.06352 0.06435 0.07282 0.07454 0.07535 0.07825 0.08168 0.08338 0.09167 0.09698 0.09879 0.09972 0.10131 0.10386 0.10688 0.11066 0.11260 0.11572 0.11989 0.12403 0.12540 0.12634 0.12711 0.13305 0.13369 0.13869 0.13939 0.14650 0.15511 0.16654 0.16939 0.17074 0.17175 0.17262 0.17569 0.17683 0.18219 0.19952 0.20807 0.21018 0.22508 0.22599 0.24321 0.24700 0.24874 0.26398 0.27126 0.27314 0.28184 0.28977 0.29706 0.29850 0.30113 0.30365 0.31167 0.31953 0.32070 0.32206 0.32620 0.32764 0.32943 0.33128 0.33837 0.33870 0.34170 0.34246 0.34791 0.34898 0.34958 0.35117 0.35215 0.35393 0.35413 0.35444 0.35461 0.35505 0.35522 0.35573 0.35608 0.35729 0.35962 0.36399 0.36989 0.37185 0.37346 0.37562 0.38194 0.39394 0.40880 0.42014 0.42319 0.44087 0.45074 0.47085 0.47914 0.51945 0.52629 0.56975 0.58944 0.78101 0.79962 1.52151 2.59590 Angle between quadratic step and forces= 82.15 degrees. 1 2 3 0.00374917 0.00001621 0.00000000 0.00001147 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 2.54838 2.49221 2.03800 2.58195 1.94539 2.58203 2.03473 2.59307 2.03874 2.68529 2.63135 2.84735 2.06198 2.05971 2.86630 2.05665 2.05773 2.82041 2.82208 2.81906 2.05218 2.05205 2.05264 2.05362 2.05455 2.04795 2.05055 2.05285 2.05261 4.23843 5.54753 1.85590 6.23575 2.66943 2.85512 2.07920 2.07125 2.76263 2.08270 2.06474 2.76721 2.75295 3.56622 2.84230 2.06441 2.08222 2.07843 2.05675 2.05830 2.68730 2.07029 2.07027 1.82001 1.86487 1.82226 2.37384 2.33208 1.95624 2.13082 2.19612 1.86970 2.21073 2.20274 1.84384 2.12745 2.31190 1.92623 2.23441 2.12255 1.82877 2.03617 1.99528 1.92399 1.84561 1.86456 1.95653 1.87526 2.03216 1.92775 1.91523 1.85110 1.83891 1.89231 1.87427 1.94453 1.93787 1.90042 1.89685 1.90872 1.89869 1.89496 1.89928 1.92316 1.92319 1.92398 1.88589 1.89983 1.90156 1.92827 1.92136 1.92614 1.91292 1.89656 1.88995 1.92895 1.91076 1.92420 2.74183 2.19928 0.93085 1.85955 1.89340 1.94057 1.92105 1.90302 1.93826 1.86785 1.97219 1.91389 1.88994 1.94237 1.88077 1.86022 1.90808 1.91029 1.94814 1.94663 1.95183 1.98155 1.72005 2.00699 1.87155 1.93545 1.90479 1.87568 1.86440 1.96538 1.92110 1.92615 1.88790 1.89121 1.86908 1.91527 1.87977 1.94102 1.93356 1.93055 1.86260 1.87906 1.79356 1.33261 3.00315 1.77406 2.72724 1.95281 2.08088 2.24950 3.48947 2.86665 0.00009 3.13618 3.14138 -0.00571 0.00003 -3.14125 -0.00016 -3.14080 -3.13629 0.00626 3.01140 -0.13670 0.00019 -3.14128 3.14068 -0.00078 -0.00014 3.14134 -1.28585 0.81465 2.83648 3.12104 -0.02121 -1.31025 0.80172 2.88701 2.83965 -1.33157 0.75371 0.78986 2.90183 -1.29607 3.08863 1.00903 -1.12309 0.93644 -1.14317 3.00790 -1.06793 3.13565 1.00353 -1.06856 3.12153 1.02710 1.03913 -1.05397 3.13479 3.11691 1.02382 -1.07061 3.01693 0.92233 -1.17895 0.95297 -1.14163 3.04027 -1.11739 3.07119 0.96991 1.11564 -0.99391 -3.08411 -3.10975 1.06389 -1.02631 -1.03717 3.13646 1.04627 2.77403 -2.11586 -1.44402 -0.05072 0.68902 2.08233 -0.16964 -1.86198 -1.62935 1.37092 1.01434 -2.26858 2.00777 -2.77902 1.41164 -0.65504 -3.04679 1.05853 -0.96477 -0.93098 -3.10884 1.15105 1.12300 -1.05486 -3.07816 -2.08853 2.10785 0.00993 2.88833 -1.22458 0.68076 -1.23256 0.93771 2.84305 0.80102 2.97129 -1.40655 -3.10033 -0.97886 1.05058 1.01474 3.13622 -1.11753 -0.91277 1.20870 -3.04504 -1.14578 0.96225 3.02157 1.00100 3.10904 -1.11482 3.08990 -1.08526 0.97407 -0.96723 -2.41045 -3.13524 1.70473 1.08143 -0.36179 1.02556 3.13186 -1.11621 -1.07776 1.02853 3.06365 -3.09343 -0.98714 1.04798 3.10392 1.03050 -1.03131 -2.84215 -1.36660 3.14085 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00009 0.00020 0.00018 0.00021 0.00018 0.00017 0.00019 0.00021 0.00019 0.00022 0.00007 0.00007 0.00010 0.00007 0.00008 0.00011 0.00005 0.00005 0.00008 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00011 0.00010 0.00010 0.00071 0.00037 0.00070 0.00036 0.00069 0.00035 -0.00048 0.00001 -0.00038 -0.00044 -0.00026 -0.00031 0.00024 -0.00020 -0.00021 -0.00019 0.00003 0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 0.00021 0.00022 0.00020 -0.00002 -0.00005 -0.00018 -0.00002 -0.00004 -0.00017 -0.00002 -0.00004 -0.00017 -0.00008 -0.00006 -0.00005 -0.00006 -0.00004 -0.00003 0.00011 0.00013 0.00014 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 0.00043 -0.00064 0.00030 -0.00076 0.00039 -0.00068 -0.00015 -0.00015 -0.00017 -0.00016 -0.00016 -0.00018 -0.00018 -0.00018 -0.00020 0.00020 0.00021 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-1.07792 1.02837 3.06347 -3.09362 -0.98732 1.04778 3.10413 1.03071 -1.03110 -2.84249 -1.36588 3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.035256 0.003749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.829485e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1056 A 936 A 936 1480 1056 96 96 2259.1978725650 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 0.2524202 0.1002945 0.0790980 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= 1005 1005 1005 1005 1005 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -1223.44155380477 -1223.44155380 1 1.218461913181e+03 -7.379792856507e+03 2.678688004151e+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. 17179 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= 660000000 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= 2.11D+02 5.18D+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= 5.10D+01 1.67D+00. 168 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 7.81D-01 7.60D-02. 168 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 7.76D-03 5.42D-03. 168 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 3.80D-05 6.96D-04. 163 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 1.16D-07 3.54D-05. 63 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 2.77D-10 1.26D-06. 6 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 5.97D-13 4.52D-08. 3 vectors produced by pass 8 Test12= 8.06D-14 1.00D-09 XBig12= 2.00D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1075 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.855 1.212 326.900 7.000 8.852 265.036 362.258 -4.320 372.647 16.485 13.651 296.601 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT80092.100S 2025-06-23T22:29:58.000 -18.98632 -18.96548 -18.94516 -18.94031 -18.92550 -18.92024 -14.30578 -14.20440 -14.17811 -14.14784 -10.17630 -10.10503 -10.10105 -10.09251 -10.09182 -10.08984 -10.08915 -10.08351 -10.08087 -10.06759 -10.06332 -10.05969 -10.05929 -10.04825 -1.06427 -0.99519 -0.98540 -0.97877 -0.97185 -0.96557 -0.95937 -0.94098 -0.89233 -0.82397 -0.74430 -0.71971 -0.70755 -0.70614 -0.69299 -0.68782 -0.64439 -0.63602 -0.58495 -0.56125 -0.55768 -0.54092 -0.53759 -0.52450 -0.50836 -0.49077 -0.48707 -0.48432 -0.47781 -0.46956 -0.46304 -0.44582 -0.43850 -0.43422 -0.43069 -0.42347 -0.41352 -0.40266 -0.39762 -0.39659 -0.39248 -0.38938 -0.38449 -0.38262 -0.37796 -0.37227 -0.36549 -0.36420 -0.36361 -0.35961 -0.35904 -0.35853 -0.35829 -0.34939 -0.34273 -0.33583 -0.32668 -0.32093 -0.31029 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3.70372 3.71980 3.72442 3.72885 3.73783 3.76496 3.77098 3.78318 3.79056 3.79251 3.80179 3.82625 3.83679 3.85724 3.87208 3.87612 3.87960 3.89698 3.90297 3.91199 3.92620 3.94440 3.94739 3.95378 3.95540 3.98299 4.00657 4.00871 4.01086 4.02349 4.05263 4.06061 4.06769 4.08263 4.08510 4.10104 4.11555 4.12749 4.14697 4.15892 4.16533 4.17105 4.18636 4.19229 4.20523 4.22591 4.23089 4.24268 4.24867 4.25072 4.28494 4.30811 4.31024 4.32909 4.34290 4.34794 4.35509 4.36188 4.36988 4.37428 4.38442 4.40292 4.41561 4.42743 4.43451 4.44767 4.45583 4.47823 4.49268 4.50185 4.53530 4.53874 4.55034 4.58613 4.60467 4.64374 4.65243 4.66317 4.70219 4.73208 4.75631 4.77356 4.78323 4.79153 4.86169 4.87097 4.89019 4.91568 4.92599 4.96442 4.97131 4.97779 5.03436 5.03770 5.12812 5.15876 5.16088 5.19041 5.21799 5.24745 5.24958 5.27257 5.29344 5.31120 5.31336 5.32066 5.33232 5.33650 5.33915 5.35197 5.37318 5.37652 5.38223 5.38717 5.40076 5.40476 5.41191 5.41897 5.43590 5.44012 5.44142 5.45072 5.46494 5.48834 5.49019 5.49590 5.51500 5.52751 5.53026 5.54842 5.55361 5.56343 5.56927 5.57299 5.57777 5.58509 5.60374 5.61011 5.61445 5.62047 5.66548 5.67137 5.68549 5.72121 5.72405 5.78304 5.79122 5.79420 5.82211 5.86654 5.86729 5.86952 5.87761 5.89314 5.90123 5.90993 5.95367 5.98659 6.01422 6.04926 6.06866 6.08648 6.09506 6.11039 6.12228 6.18429 6.24025 6.30798 6.31988 6.36388 6.39676 6.40276 6.43395 6.48773 6.51432 6.52568 6.53248 6.56930 6.59135 6.61080 6.62702 6.63127 6.66162 6.82605 6.84791 6.85501 6.87869 6.88427 6.89386 6.91399 6.96191 7.02432 7.07458 7.10610 7.12074 7.13796 7.16369 7.20675 7.30630 7.31422 7.34194 7.36552 7.39172 7.51264 7.67162 7.69102 22.48816 22.50265 22.52358 22.53924 22.57612 22.58946 22.60802 22.63511 22.64003 22.68371 22.74363 22.93632 22.94490 23.73467 32.37377 32.54942 32.73311 32.77135 43.83226 44.02460 44.06355 44.11938 44.14171 44.45783 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 0.369082 -0.416362 -0.010121 0.049116 0.127263 -0.729977 0.109095 0.134515 -0.482212 0.100957 -0.111086 0.083581 0.112153 0.180032 0.143484 0.121594 -0.132135 -0.265389 -0.162368 0.127985 0.122533 0.125306 0.137342 0.141912 0.111295 0.127565 0.130295 0.122996 0.389141 -0.677007 0.099915 0.111001 0.034450 0.057454 -0.327633 0.045786 0.059175 0.061957 -0.182014 0.121777 0.064471 0.053760 0.082249 0.097592 0.095722 -0.633372 0.048341 0.060009 0.372219 0.316758 -0.756148 0.369379 0.313116 0.939778 -0.832145 -0.754184 -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 0.503597 -0.103246 0.117142 0.158210 -0.729977 -0.482212 0.296692 0.153993 0.180032 0.243689 0.125160 0.218489 -0.287866 0.191819 0.215962 -0.327633 0.180189 0.093549 0.230127 -0.261154 -0.070011 0.939778 -0.832145 -0.754184 -0.00000 8.44162556e+00 5.31799140e+00 -3.24448946e+00 3.20854791e+02 1.21247293e+00 3.26900019e+02 6.99967811e+00 8.85169681e+00 2.65036089e+02 -7.2191 -2.5776 -0.0004 0.0003 0.0006 6.7902 8.8305 14.2825 18.2138 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 5.6742 9.7863 17.3702 25.4717 29.6834 41.0557 47.1697 51.1801 57.4550 69.8449 71.8930 82.9932 88.3618 91.1536 101.5202 103.8919 106.3008 128.2743 138.5156 153.8114 158.3767 166.9601 183.9503 219.8847 223.3302 225.3362 243.0295 251.3995 267.6902 283.9071 304.5097 327.2209 333.2856 361.7641 362.3123 373.7181 379.2377 394.8774 420.8133 423.5897 449.6098 464.1537 470.7728 537.2736 595.0260 601.3820 635.7064 681.0837 683.6673 696.3347 725.4812 741.6576 753.0112 812.1683 825.3095 829.5421 831.4210 846.5912 867.2963 871.7647 891.0673 893.6243 911.4087 923.6610 933.4285 958.2635 959.9612 973.5738 1018.6173 1038.8296 1070.3748 1073.5888 1078.4742 1080.4199 1082.4979 1102.8764 1104.5409 1117.3137 1119.1613 1121.4935 1146.5801 1157.6790 1160.5711 1181.4283 1185.5642 1194.5086 1221.4165 1231.5415 1246.1855 1256.3903 1276.7410 1280.1137 1285.2968 1290.2362 1304.8331 1317.3614 1320.6314 1333.4052 1344.7152 1353.1504 1360.6081 1388.9463 1393.4589 1412.1014 1423.0633 1438.2011 1441.6007 1455.0490 1457.3856 1457.5794 1459.0079 1465.5189 1465.8827 1466.2057 1470.7567 1476.1550 1478.5566 1486.0571 1491.4129 1492.0032 1492.7365 1495.0503 1497.0889 1503.0043 1515.2175 1522.7172 1525.4637 1573.0267 1655.8434 1688.0425 2958.5004 2966.5752 2973.3583 2980.2808 3019.2391 3040.9776 3059.1228 3077.0529 3084.3084 3085.8369 3086.4923 3087.4030 3090.1972 3102.2959 3115.3082 3136.4981 3163.2265 3173.1532 3196.8986 3203.5325 3203.6749 3205.1902 3207.3882 3210.8370 3220.7611 3237.6400 3249.5295 3275.2622 3324.2896 3402.8163 3799.7973 3812.9021 4.1889 5.0745 6.0596 5.0015 5.8993 3.8649 4.3846 4.9735 5.4500 4.2338 4.0490 4.8964 4.9449 4.8816 3.5145 7.3927 4.5918 3.3738 2.4185 3.9830 3.5803 3.5689 4.0379 1.7912 1.3841 3.1446 1.1377 1.7718 1.1645 1.8095 1.2831 1.1147 2.0923 2.0822 1.9537 1.4760 2.4172 2.1777 2.7042 2.6792 2.3676 2.0812 2.6832 2.4102 2.7131 4.3928 3.3500 4.6497 3.6702 1.1069 3.8867 1.0395 1.2343 10.0050 2.7030 1.4239 1.1511 1.3141 3.5638 3.3204 1.1143 2.3374 5.7868 3.3007 3.8923 2.5347 2.2193 2.6523 2.0644 2.4277 2.0707 1.9822 2.1852 1.5103 1.2213 2.7357 2.8686 1.4204 1.7990 4.5569 1.4299 1.6054 1.6032 6.3335 1.5141 2.1439 1.3514 1.4147 1.2235 1.8109 1.3893 1.6559 1.8909 1.3369 4.5421 1.3062 1.1615 1.1483 1.1840 1.3141 3.5670 1.3371 1.3843 1.2982 1.4336 1.1453 1.1446 1.0815 1.0711 1.1833 1.0751 1.0418 1.4982 1.0524 2.7560 1.1012 1.1280 1.0831 1.0734 1.0785 1.0619 1.1154 1.0861 1.3147 3.2385 1.0800 1.0792 2.3375 1.0797 11.6468 1.0694 1.0697 1.0626 1.0537 1.0588 1.0966 1.1038 1.0608 1.0334 1.0917 1.0316 1.0926 1.0338 1.0613 1.0825 1.1037 1.1005 1.1067 1.1083 1.0966 1.1086 1.1085 1.1082 1.1079 1.1070 1.0922 1.0971 1.1048 1.0652 1.0706 1.0668 1.0646 0.0001 0.0003 0.0011 0.0019 0.0031 0.0038 0.0057 0.0077 0.0106 0.0122 0.0123 0.0199 0.0227 0.0239 0.0213 0.0470 0.0306 0.0327 0.0273 0.0555 0.0529 0.0586 0.0805 0.0510 0.0407 0.0941 0.0396 0.0660 0.0492 0.0859 0.0701 0.0703 0.1369 0.1606 0.1511 0.1215 0.2048 0.2001 0.2821 0.2832 0.2820 0.2642 0.3504 0.4099 0.5660 0.9360 0.7976 1.2708 1.0107 0.3162 1.2053 0.3369 0.4123 3.8883 1.0848 0.5773 0.4688 0.5549 1.5794 1.4868 0.5213 1.0997 2.8321 1.6591 1.9981 1.3714 1.2049 1.4812 1.2620 1.5436 1.3978 1.3461 1.4975 1.0387 0.8432 1.9605 2.0620 1.0447 1.3276 3.3769 1.1076 1.2677 1.2723 5.2085 1.2539 1.8023 1.1878 1.2642 1.1195 1.6842 1.3343 1.5988 1.8404 1.3113 4.5563 1.3355 1.1936 1.2029 1.2614 1.4176 3.8907 1.5198 1.5837 1.5252 1.7105 1.3957 1.4015 1.3490 1.3404 1.4812 1.3484 1.3184 1.8968 1.3330 3.5125 1.4138 1.4530 1.4093 1.4068 1.4145 1.3941 1.4689 1.4342 1.7498 4.3808 1.4754 1.4796 3.4078 1.7441 19.5534 5.5146 5.5467 5.5347 5.5141 5.6868 5.9748 6.0860 5.9176 5.7921 6.1249 5.7900 6.1364 5.8165 6.0183 6.1901 6.3971 6.4878 6.5654 6.6739 6.6305 6.7036 6.7096 6.7170 6.7296 6.7659 6.7456 6.8257 6.9826 6.9356 7.3037 9.0749 9.1193 3.7952 1.7923 3.3521 2.5246 5.0926 4.2626 2.9723 0.8667 2.6433 8.5945 3.7503 11.5962 9.1009 10.2484 11.6979 8.5704 0.4960 12.6560 7.4591 28.0545 3.7936 14.7816 5.8984 70.9952 43.8252 26.6732 1.6821 9.2390 219.1693 2.2492 2.9196 1.6482 10.6221 12.6010 29.0403 48.5284 1.0060 37.5103 12.0863 12.0261 0.5783 0.9628 0.4924 9.3428 19.2311 22.7505 15.5476 2.7360 32.9721 116.7000 2.9206 143.8347 69.0469 26.4681 31.0162 88.2484 0.6567 16.2442 134.7508 144.3243 74.5792 68.4028 13.7418 81.0377 10.7101 34.6500 71.3538 134.9915 11.0701 73.1085 43.0511 136.7514 35.0987 51.9544 1.3055 81.8861 172.2179 32.0022 19.9075 150.9745 51.4083 37.0554 2.8564 1.6251 4.0084 18.4629 20.4611 40.3467 16.1283 3.3037 1.6695 6.9662 3.6916 23.9382 517.5736 56.9504 41.9953 39.2757 43.1928 27.3681 9.7134 23.4490 31.0071 17.9034 32.8700 3.4654 0.6077 34.8995 6.2273 1.2058 13.0267 3.3357 2.6817 1.9851 13.5065 7.6748 11.2139 23.0996 43.6071 22.0954 19.0291 44.7342 57.3859 14.4873 36.0007 9.1847 9.7755 7.6368 169.8389 1242.0156 97.2548 151.6430 199.5010 125.2163 105.2108 52.0840 38.7356 32.5380 6.8199 35.1665 11.6348 97.0896 5.9811 5.1106 43.2673 10.2173 28.8988 2.8909 7.9452 2116.8992 5.5886 1.1749 4.3907 2.8346 2.2572 6.5121 0.1568 2.8298 1325.2215 1237.0611 86.3207 92.6947 -0.07 0.01 0.24 -0.03 0.02 0.01 0.01 0.11 -0.24 -0.03 0.14 -0.14 0.05 0.13 -0.46 -0.08 0.08 0.16 -0.02 0.20 -0.27 -0.11 -0.05 0.47 0.02 -0.05 -0.03 0.03 -0.05 -0.03 -0.00 -0.05 -0.03 0.04 -0.05 -0.01 0.04 -0.06 -0.05 -0.01 -0.04 -0.05 -0.01 -0.07 -0.02 -0.02 -0.06 -0.03 -0.05 -0.07 -0.06 0.02 -0.04 -0.02 -0.02 0.01 -0.07 -0.04 -0.11 -0.04 -0.05 -0.05 -0.06 -0.08 -0.07 -0.07 0.01 -0.03 -0.03 0.03 -0.06 -0.01 0.04 -0.01 -0.02 -0.01 0.05 -0.05 -0.04 0.01 -0.11 -0.03 0.00 -0.07 0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 -0.02 0.01 0.02 -0.02 -0.00 0.03 0.01 0.02 0.05 -0.01 0.01 0.03 -0.00 0.01 0.04 0.03 0.04 0.04 0.00 0.02 0.04 0.05 0.04 0.04 0.05 0.04 0.06 0.02 0.05 0.08 -0.01 0.02 0.02 -0.03 0.01 0.03 0.02 0.03 0.01 0.06 0.03 0.05 0.06 0.06 0.04 0.03 0.04 0.01 0.07 0.03 -0.01 0.02 0.03 -0.02 0.02 0.03 -0.02 0.04 0.04 -0.02 -0.02 0.01 0.00 -0.05 0.01 -0.00 -0.05 0.01 0.00 -0.04 0.04 0.03 -0.08 0.07 0.09 -0.02 -0.02 0.19 0.01 -0.18 0.19 -0.03 -0.19 0.26 0.07 -0.28 0.09 -0.10 -0.03 0.26 -0.03 -0.29 -0.06 -0.12 0.20 -0.01 0.08 0.06 -0.03 0.08 0.02 -0.02 0.05 0.01 -0.04 0.09 0.00 -0.04 0.11 0.03 -0.02 0.02 0.01 -0.02 0.05 0.01 -0.01 0.06 -0.02 -0.00 0.03 0.01 -0.06 0.01 0.00 0.00 -0.02 0.01 -0.02 0.06 0.01 -0.01 -0.00 0.00 0.03 0.04 0.01 -0.06 -0.01 -0.00 -0.07 0.03 0.01 -0.07 0.00 0.00 -0.00 -0.04 -0.01 0.02 -0.02 0.03 -0.01 -0.02 -0.00 0.00 0.07 0.14 0.01 0.08 0.14 -0.02 0.04 0.07 -0.04 0.02 0.07 0.01 0.05 0.02 -0.06 -0.00 0.08 -0.05 -0.03 0.01 -0.07 0.00 0.12 -0.00 0.05 0.07 -0.07 -0.05 -0.02 -0.11 -0.06 0.01 -0.08 -0.08 -0.07 -0.03 -0.03 -0.03 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