Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 30-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 332.22829999999976 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;5;6;7;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4947,4.5202,-.4282;2.0811,5.092,-2.6815;-.1959,3.6236,-3.3385;1.4358,-2.4083,-1.7211;3.0958,-2.0882,-.1012;-.4652,-1.1274,-1.8443;3.309,-3.7948,-1.6833;5.7449,3.9632,.2606;6.8925,4.2223,1.2513;6.6838,5.1634,.0585;4.2978,4.2302,.7411;3.8525,3.1252,1.5707;2.4141,3.7166,-.7265;2.7817,2.3904,1.2412;2.0247,2.6184,.0918;.9008,1.8204,-.2915;1.6924,4.0384,-1.8935;.4695,.5717,.4184;.1643,2.2046,-1.4383;.5401,3.3036,-2.2286;1.186,-.6163,-.1314;.7089,-1.3713,-1.2346;2.9773,4.7138,-3.7425;2.4132,-1.0433,.4284;-1.2854,4.5183,-3.0532;2.6208,-2.7658,-1.173;4.3498,2.9138,2.4073;2.5396,1.6675,1.8697;-.7279,-.1794,-2.0732;-1.0839,-1.8921,-2.0732;2.8416,-4.6692,-1.8758;4.2957,-3.6966,-1.8758;5.4333,3.1216,-.3582;6.5971,4.6192,2.2225;7.7438,3.5459,1.175;7.4068,5.0659,-.7513;6.2601,6.1392,.2962;4.1398,5.0896,1.3927;.7916,.6746,1.4546;-.5863,.4301,.1873;-.721,1.6357,-1.722;3.0293,3.6268,-3.804;2.6107,5.1141,-4.6877;3.9705,5.1141,-3.5391;2.848,-.5502,1.2978;-1.4031,4.615,-1.9739;-1.0746,5.4968,-3.4847;-2.2042,4.1212,-3.4847; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 21 21 23 23 23 24 25 25 25 11 13 17 23 20 25 22 26 24 26 22 29 30 26 31 32 9 10 11 33 10 34 35 36 37 12 38 14 27 15 17 15 28 16 18 19 20 21 39 40 20 41 22 24 42 43 44 45 46 47 48 1.4479 1.3794 1.372 1.4394 1.3696 1.4384 1.3566 1.3537 1.3558 1.3542 1.3453 1.01 1.01 1.339 1.01 1.01 1.5381 1.5371 1.5481 1.09 1.5336 1.09 1.09 1.09 1.09 1.4517 1.09 1.3398 0.996 1.4238 1.4093 1.395 0.9881 1.4307 1.4997 1.416 1.4072 1.4923 1.09 1.09 1.4048 1.09 1.4194 1.4149 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 20 22 24 22 22 29 26 26 31 9 9 10 10 11 8 8 10 10 34 8 8 9 9 36 1 1 1 8 8 12 11 11 14 1 1 15 12 12 15 13 13 14 15 15 18 2 2 13 16 16 16 21 21 39 16 16 20 3 3 17 18 18 22 4 4 6 2 2 2 42 42 43 5 5 21 3 3 3 46 46 47 4 4 5 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 13 23 25 26 26 29 30 30 31 32 32 11 33 11 33 33 34 35 34 35 35 36 37 36 37 37 8 12 38 12 38 38 14 27 27 15 17 17 15 28 28 14 16 16 18 19 19 13 20 20 21 39 40 39 40 40 20 41 41 17 19 19 22 24 24 6 21 21 42 43 44 43 44 44 21 45 45 46 47 48 47 48 48 5 7 7 119.5009 113.4513 113.0566 121.7166 121.2164 120.0001 120.0005 119.9994 119.9997 120.0002 120.0001 117.9346 135.1534 118.4958 134.6543 92.4141 115.6643 115.6649 115.6377 115.6384 119.9999 115.6536 115.6535 115.6324 115.6322 120.0 107.5987 116.35 104.1501 109.4414 117.1934 102.3636 121.4706 119.234 119.2934 122.6413 116.5612 120.7965 123.1412 116.1492 120.7063 116.8171 119.4091 123.7737 124.2971 118.3092 117.3666 120.3929 119.7498 119.8222 110.5118 106.6443 106.6436 106.4684 106.4684 119.9998 121.9217 119.4477 118.6306 120.7359 119.6635 119.5722 123.2592 120.7278 116.0087 116.3398 120.3498 123.3068 109.4714 109.4707 109.4714 109.4708 109.4716 109.4714 120.9797 117.3528 121.6675 109.4717 109.4714 109.4713 109.4706 109.471 109.4712 119.6931 119.9095 120.3935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 13 13 11 11 23 23 17 17 17 25 25 20 20 20 26 26 22 22 26 26 24 24 29 29 30 30 31 31 32 32 11 11 33 33 11 11 33 33 9 9 9 10 10 10 33 33 33 34 34 35 35 1 1 8 8 38 38 11 11 27 27 1 1 17 17 1 1 15 15 12 12 28 28 13 13 14 14 15 15 15 19 19 19 15 15 18 18 2 2 13 13 16 16 39 39 40 40 16 16 41 41 18 18 24 24 18 18 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 11 11 11 13 13 17 17 23 23 23 20 20 25 25 25 22 22 26 26 24 24 26 26 22 22 22 22 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 8 12 38 15 17 13 20 42 43 44 17 19 46 47 48 6 21 5 7 21 45 4 7 4 21 4 21 4 5 4 5 34 35 34 35 36 37 36 37 1 12 38 1 12 38 1 12 38 36 37 36 37 14 27 14 27 14 27 15 28 15 28 14 16 14 16 2 20 2 20 13 16 13 16 18 19 18 19 21 39 40 21 39 40 20 41 20 41 3 19 3 19 22 24 22 24 22 24 3 17 3 17 4 6 4 6 5 45 5 45 120.0871 -3.0595 -114.8549 1.6363 -178.724 92.1887 -89.9714 9.6781 129.6774 -110.3226 -93.4827 88.4643 -10.046 109.9537 -130.0461 -178.6954 0.6354 0.7918 -179.9315 -0.6758 179.3241 -0.7736 179.9533 -135.5185 45.1725 44.4816 -134.8274 -47.9309 131.3407 132.0703 -48.6581 -2.3524 145.4621 -129.2726 18.542 -146.3718 1.4062 -19.2347 128.5433 154.2756 -78.4407 37.4482 85.3394 -147.377 -31.4881 -60.0779 67.2058 -176.9054 147.7171 0.0095 -0.0093 -147.7169 2.1569 -177.3176 -120.0269 60.4986 114.9781 -64.4964 0.3251 -179.0085 179.7993 0.4656 0.8494 -179.276 -178.7754 1.0991 0.859 -176.9794 -179.4942 2.6674 -1.865 178.2664 177.4393 -2.4293 174.3605 -3.693 -5.7742 176.1723 -87.6383 27.687 157.0368 90.4321 -154.2426 -24.8929 2.6623 -177.3379 -175.5271 4.4728 0.3539 178.4088 178.2063 -3.7389 -88.4986 90.7176 156.0659 -24.7179 26.9362 -153.8476 179.1384 1.0625 -0.8614 -178.9374 177.2846 -3.433 -1.9658 177.3166 -177.278 2.722 1.9927 -178.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 115 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00281 0.00338 0.00413 0.00539 0.00692 0.00801 0.00919 0.01025 0.01145 0.01340 0.01432 0.01456 0.01514 0.01622 0.01803 0.01905 0.01932 0.01972 0.02008 0.02048 0.02058 0.02079 0.02156 0.02249 0.02279 0.02309 0.02373 0.02580 0.02655 0.02759 0.02858 0.03197 0.03526 0.03670 0.03853 0.04981 0.05294 0.05693 0.06185 0.06690 0.07433 0.07999 0.09981 0.10135 0.10220 0.10452 0.10612 0.10693 0.10793 0.12250 0.13428 0.13741 0.14851 0.15499 0.15741 0.15893 0.15969 0.15978 0.16016 0.16040 0.16060 0.16080 0.16119 0.16211 0.16438 0.16724 0.17384 0.17791 0.18945 0.21329 0.22200 0.22591 0.22681 0.23606 0.23849 0.23979 0.24541 0.24621 0.24922 0.25018 0.25229 0.25310 0.25779 0.26108 0.27715 0.28012 0.28411 0.28727 0.29913 0.31698 0.33098 0.33807 0.34358 0.34695 0.34761 0.34791 0.34801 0.34804 0.34807 0.34812 0.34815 0.34827 0.34838 0.34856 0.34896 0.35022 0.35130 0.35214 0.35823 0.37056 0.37645 0.39156 0.39885 0.40066 0.41028 0.41527 0.42446 0.43123 0.43687 0.44132 0.44795 0.45531 0.45859 0.46047 0.46181 0.46506 0.48085 0.49072 0.50289 0.50647 0.51358 0.52033 0.53203 0.54458 0.56573 0.57224 0.62003 -3.57559109e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.75271 2.57588 2.60142 2.71440 2.59650 2.71609 2.53753 2.53812 2.53652 2.54308 2.58115 1.90907 1.90977 2.59345 1.90764 1.90766 2.85596 2.85359 2.86516 2.05531 2.84899 2.05351 2.05076 2.05118 2.05309 2.84379 2.07047 2.53302 2.05107 2.66731 2.65298 2.76334 2.04777 2.66889 2.88422 2.64377 2.64925 2.86645 2.07278 2.07346 2.64324 2.05249 2.68954 2.62093 2.07054 2.06265 2.06803 2.06111 2.07171 2.06447 2.06234 2.06724 1.99254 2.01939 2.04393 2.00031 2.07122 2.01479 2.01988 2.02671 2.02136 2.02172 2.07735 2.03264 2.09472 2.04242 1.99057 2.05662 2.05678 2.05565 2.07166 1.99381 2.05751 2.05390 2.06735 2.05677 1.99643 1.93247 1.93654 1.80525 1.96285 1.89550 1.92446 2.10533 2.05138 2.12551 2.12672 2.03435 2.12070 2.10612 2.10001 2.07655 2.03152 2.07766 2.17251 2.12956 2.07845 2.07500 2.10574 2.10330 2.07372 2.03600 1.91096 1.87572 1.87975 1.90803 1.84428 2.12104 2.10460 2.05751 2.11809 2.06934 2.09433 2.16044 2.12525 1.99603 2.02723 2.12823 2.12695 1.93415 1.85653 1.93613 1.90978 1.91488 1.91141 2.18874 2.01726 2.07718 1.92997 1.94099 1.85196 1.91592 1.90749 1.91638 2.20905 2.03444 2.03915 1.51848 -0.67390 -2.73714 0.43995 -2.75789 1.42983 -1.74365 1.05574 3.13003 -1.07583 -1.19658 2.00225 -1.05743 1.07592 -3.12403 -3.08686 0.01310 -0.00829 3.09640 -0.00416 3.13301 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1.91096 1.87571 1.87975 1.90803 1.84428 2.12104 2.10460 2.05751 2.11809 2.06934 2.09433 2.16044 2.12525 1.99603 2.02723 2.12823 2.12695 1.93415 1.85653 1.93613 1.90978 1.91488 1.91141 2.18874 2.01726 2.07718 1.92996 1.94099 1.85196 1.91593 1.90749 1.91638 2.20905 2.03444 2.03915 1.51848 -0.67390 -2.73714 0.43995 -2.75789 1.42981 -1.74368 1.05575 3.13004 -1.07581 -1.19658 2.00226 -1.05745 1.07590 -3.12405 -3.08685 0.01310 -0.00828 3.09640 -0.00416 3.13301 0.00367 -3.10093 -2.75236 0.43084 -0.24074 2.94245 0.35824 -2.81657 2.81797 -0.35684 -0.03757 2.46714 -2.53034 -0.02564 -2.50068 0.00596 0.03688 2.54351 2.57141 -1.53425 0.60060 1.35018 -2.75548 -0.62063 -1.20417 0.97336 3.10821 2.52428 -0.00327 -0.00331 -2.53085 0.49596 -2.69194 -1.67933 1.41596 2.48546 -0.70244 -0.07095 3.10521 3.11896 0.01192 0.02730 3.11281 -3.05527 0.03023 0.01374 -3.09649 3.09929 -0.01095 -0.21198 2.98909 2.89551 -0.18660 3.12825 -0.03353 -0.07428 3.04712 -1.12972 1.00979 3.00496 2.03203 -2.11165 -0.11648 0.01869 -3.11415 3.14073 0.00789 0.08464 -3.11500 -3.08826 -0.00473 -1.05182 2.15115 3.07571 -0.00451 1.07990 -2.00033 3.08585 0.00070 -0.06426 3.13378 -3.09756 0.00002 -0.01324 3.08434 3.09435 -0.04268 0.00875 -3.12829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000057 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.083545e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 21 21 23 23 23 24 25 25 25 11 13 17 23 20 25 22 26 24 26 22 29 30 26 31 32 9 10 11 33 10 34 35 36 37 12 38 14 27 15 17 15 28 16 18 19 20 21 39 40 20 41 22 24 42 43 44 45 46 47 48 1.4567 1.3631 1.3766 1.4364 1.374 1.4373 1.3428 1.3431 1.3423 1.3457 1.3659 1.0102 1.0106 1.3724 1.0095 1.0095 1.5113 1.5101 1.5162 1.0876 1.5076 1.0867 1.0852 1.0854 1.0864 1.5049 1.0956 1.3404 1.0854 1.4115 1.4039 1.4623 1.0836 1.4123 1.5263 1.399 1.4019 1.5169 1.0969 1.0972 1.3987 1.0861 1.4232 1.3869 1.0957 1.0915 1.0944 1.0907 1.0963 1.0925 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 20 22 24 22 22 29 26 26 31 9 9 10 10 11 8 8 10 10 34 8 8 9 9 36 1 1 1 8 8 12 11 11 14 1 1 15 12 12 15 13 13 14 15 15 18 2 2 13 16 16 16 21 21 39 16 16 20 3 3 17 18 18 22 4 4 6 2 2 2 42 42 43 5 5 21 3 3 3 46 46 47 4 4 5 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 13 23 25 26 26 29 30 30 31 32 32 11 33 11 33 33 34 35 34 35 35 36 37 36 37 37 8 12 38 12 38 38 14 27 27 15 17 17 15 28 28 14 16 16 18 19 19 13 20 20 21 39 40 39 40 40 20 41 41 17 19 19 22 24 24 6 21 21 42 43 44 43 44 44 21 45 45 46 47 48 47 48 48 5 7 7 118.4442 114.164 115.7027 117.1083 114.6094 118.672 115.4388 115.7305 116.1218 115.8156 115.8361 119.0231 116.4619 120.0187 117.0223 114.0512 117.8357 117.8451 117.7801 118.6976 114.237 117.8864 117.6796 118.4504 117.8442 114.3873 110.7221 110.9553 103.4334 112.463 108.6043 110.2636 120.6266 117.5354 121.7829 121.852 116.5599 121.5073 120.6717 120.3215 118.9778 116.3974 119.0414 124.4756 122.0149 119.0866 118.8886 120.6497 120.5104 118.8152 116.6543 109.4902 107.4706 107.7018 109.3222 105.6692 121.5267 120.5847 117.8868 121.3575 118.5647 119.9965 123.7843 121.7681 114.3639 116.1516 121.9388 121.865 110.8186 106.3711 110.932 109.4221 109.7145 109.5157 125.4054 115.5803 119.0138 110.5789 111.2105 106.1096 109.7744 109.291 109.8007 126.5694 116.5646 116.8345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 23 23 17 17 17 25 25 20 20 20 26 26 22 22 26 26 24 24 29 29 30 30 31 31 32 32 11 11 33 33 11 11 33 33 9 9 9 10 10 10 33 33 33 34 34 35 35 1 1 8 8 38 38 11 11 27 27 1 1 17 17 1 1 15 15 12 12 28 28 13 13 14 14 15 15 15 19 19 19 15 15 18 18 2 2 13 13 16 16 39 39 40 40 16 16 41 41 18 18 24 24 18 18 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 11 11 11 13 13 17 17 23 23 23 20 20 25 25 25 22 22 26 26 24 24 26 26 22 22 22 22 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 8 12 38 15 17 13 20 42 43 44 17 19 46 47 48 6 21 5 7 21 45 4 7 4 21 4 21 4 5 4 5 34 35 34 35 36 37 36 37 1 12 38 1 12 38 1 12 38 36 37 36 37 14 27 14 27 14 27 15 28 15 28 14 16 14 16 2 20 2 20 13 16 13 16 18 19 18 19 21 39 40 21 39 40 20 41 20 41 3 19 3 19 22 24 22 24 22 24 3 17 3 17 4 6 4 6 5 45 5 87.0026 -38.6119 -156.8263 25.2074 -158.0156 81.9234 -99.9038 60.4894 179.3373 -61.6403 -68.5592 114.7206 -60.5861 61.6457 -178.9939 -176.8638 0.7503 -0.4747 177.4109 -0.2385 179.5081 0.2107 -177.6699 -157.6994 24.6846 -13.7932 168.5908 20.526 -161.377 161.4583 -20.4447 -2.1523 141.3567 -144.9776 -1.4687 -143.2783 0.3414 2.1132 145.7329 147.3307 -87.9061 34.4118 77.3592 -157.8776 -35.5596 -68.9946 55.7686 178.0866 144.6308 -0.1866 -0.1893 -145.0068 28.4166 -154.2369 -96.2184 81.1281 142.4062 -40.2473 -4.0648 177.9156 178.7033 0.6836 1.5642 178.3508 -175.0543 1.7324 0.7871 -177.4162 177.5761 -0.6273 -12.1459 171.2622 165.9001 -10.6918 179.2355 -1.9211 -4.2564 174.587 -64.7281 57.8568 172.1715 116.4262 -120.9888 -6.6741 1.0711 -178.4278 179.9511 0.4522 4.8496 -178.4765 -176.9445 -0.2706 -60.2652 123.2511 176.2249 -0.2588 61.8729 -114.6108 176.8064 0.0403 -3.6816 179.5522 -177.4766 0.0017 -0.7581 176.7202 177.293 -2.4456 0.5009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22829999999976 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0.64773 0.65137 0.65377 0.66502 0.66833 0.66964 0.67791 0.68527 0.69946 0.70440 0.70733 0.71630 0.73351 0.73830 0.74446 0.75976 0.77629 0.77706 0.78208 0.78820 0.79090 0.79985 0.80504 0.81611 0.82529 0.82683 0.83104 0.83508 0.83995 0.84905 0.85159 0.85516 0.86125 0.86561 0.87209 0.87612 0.87843 0.88200 0.88750 0.89789 0.90120 0.90306 0.91196 0.91518 0.91977 0.92310 0.93841 0.94511 0.94983 0.96086 0.97289 0.97635 0.98259 0.98562 1.00095 1.00878 1.02604 1.03152 1.04188 1.05455 1.07291 1.07688 1.08090 1.08912 1.09863 1.12441 1.13178 1.14574 1.15218 1.16738 1.18031 1.18518 1.20708 1.21128 1.23545 1.24231 1.24673 1.26168 1.27823 1.28492 1.29079 1.30798 1.32021 1.33028 1.33704 1.34667 1.35803 1.36583 1.37212 1.37534 1.38391 1.39681 1.39875 1.40619 1.43498 1.43771 1.44613 1.44955 1.46730 1.47088 1.48535 1.50426 1.52426 1.53940 1.55500 1.56623 1.58022 1.58886 1.60626 1.62193 1.63529 1.65290 1.65581 1.67220 1.68249 1.70005 1.70154 1.72925 1.73658 1.74318 1.75354 1.75822 1.76650 1.77571 1.78423 1.79190 1.79887 1.80169 1.81091 1.81410 1.82466 1.83581 1.84870 1.85865 1.86189 1.87434 1.88468 1.89735 1.90218 1.91625 1.92494 1.93270 1.93779 1.93949 1.94380 1.96239 1.96453 1.97177 1.97845 1.98581 1.99063 1.99665 2.02190 2.03028 2.03461 2.03897 2.05009 2.05325 2.06094 2.06926 2.07524 2.07661 2.08146 2.09297 2.09879 2.10436 2.10776 2.11989 2.12459 2.13130 2.13689 2.16134 2.16320 2.17255 2.18629 2.19327 2.20244 2.20954 2.22287 2.22933 2.24878 2.25320 2.27099 2.28494 2.29106 2.30292 2.31588 2.32174 2.32852 2.33605 2.34270 2.34971 2.35834 2.36797 2.36985 2.37912 2.39373 2.40723 2.41047 2.41808 2.42548 2.43544 2.44419 2.44642 2.46495 2.47075 2.48322 2.49004 2.50772 2.51016 2.51645 2.52010 2.53395 2.54184 2.55016 2.55332 2.56870 2.57235 2.57441 2.58212 2.58869 2.59688 2.60676 2.61732 2.63413 2.64451 2.65479 2.65983 2.66281 2.67218 2.68645 2.69790 2.70040 2.70786 2.72226 2.73412 2.74324 2.74935 2.75836 2.76390 2.77504 2.78911 2.79537 2.80822 2.81498 2.82057 2.82924 2.82930 2.84762 2.85683 2.86461 2.86786 2.87163 2.90455 2.92880 2.94255 2.96921 2.97261 2.97614 2.99565 3.02165 3.02909 3.06102 3.09324 3.11886 3.13842 3.14472 3.16104 3.20491 3.21403 3.22996 3.25042 3.25256 3.26239 3.29421 3.31133 3.34620 3.35009 3.35630 3.37466 3.38357 3.40274 3.42086 3.42924 3.44318 3.44946 3.47840 3.50736 3.54545 3.58178 3.58323 3.59504 3.61610 3.69356 3.93652 4.00973 4.09142 4.12176 4.12584 4.16349 4.18551 4.20739 4.25954 4.29175 4.30907 4.34918 4.35975 4.39056 4.40650 4.43837 4.44526 4.48248 4.55298 4.58048 4.61447 4.66101 4.68727 4.73568 4.77864 5.16175 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 O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.567449 -0.551253 -0.554060 -0.574972 -0.533435 -0.652195 -0.638027 -0.068612 -0.237952 -0.231750 0.120886 -0.123313 0.277337 -0.085073 0.057839 0.054155 0.257179 -0.335374 -0.221081 0.322467 0.103523 0.443863 -0.091452 0.041944 -0.090727 0.597985 0.115342 0.103031 0.286617 0.285243 0.284749 0.284894 0.112070 0.122685 0.123211 0.122231 0.121269 0.114345 0.129853 0.127946 0.103940 0.115369 0.126397 0.126576 0.104559 0.113489 0.129662 0.126068 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5751 2.1357 -1.0536 3.5075 -119.8713 -154.8276 -141.1768 3.3000 -4.0742 -2.1618 18.7540 -16.2024 -2.5516 3.3000 -4.0742 -2.1618 -858.2429 -842.2655 319.7810 -301.2059 -246.7222 92.3656 -305.5114 -244.5252 76.3522 11.4648 -7577.0737 -10503.3962 -2326.4232 -1887.8042 209.0931 -2041.9197 1016.6003 145.3055 1200.4607 -2580.6499 -1640.9659 -1958.0606 419.6639 56.8940 -527.8533 0 -1181.9434862 7.022E-9 9.473E-7 13.943103,-12.0460562,-1.8970468,2.4534641,-3.0290951,-1.6072605 C01 [X(C19H22N4O3)] 1.0131135 0.8402534 -0.4145008 0.000000803 0.000000019 -0.000000864 -0.000000108 -0.000000665 -0.000000314 -0.000000535 0.000000180 0.000001365 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0.000000648 -0.000001286 -0.000000488 -0.000001278 -0.000000099 -0.000000501 0.000000386 0.000000294 -0.000000475 -0.000001448 0.000001624 -0.000000717 -0.000002484 0.000000367 -0.000001179 -0.000002286 0.000000079 -0.000000804 -0.000002240 0.000000654 -0.000000843 -0.000002025 0.000001865 -0.000000498 -0.000001189 0.000000778 0.000000707 0.000001445 -0.000000277 0.000000926 0.000001716 -0.000000704 0.000000458 0.000001674 -0.000000960 -0.000000261 -0.000000295 -0.000000252 -0.000000323 -0.000000691 -0.000000297 -0.000000391 -0.000000928 0.000000917 0.000000495 0.000000851 -0.000000031 0.000000774 0.000001838 0.000000011 0.000000464 0.000001130 -0.000000678 0.000000744 0.000001801 332.22829999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;5;6;7;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0909,4.5315,-.0883;1.6146,5.5193,-2.1423;-.5164,3.9875,-3.1677;2.5941,-2.2179,-1.4141;2.6122,-2.445,.9769;1.3042,-.6539,-2.4982;3.814,-3.8853,-.3807;5.2488,3.4064,-.3352;6.6935,3.4087,.1086;6.2243,4.3911,-.9344;4.1822,3.8867,.6294;3.6671,2.783,1.5132;2.0737,3.7547,-.5574;2.5462,2.1204,1.1952;1.7521,2.513,.0318;.6637,1.7727,-.4801;1.3154,4.284,-1.6137;.2673,.4152,.0938;-.0901,2.3091,-1.5296;.2234,3.5489,-2.0961;1.2735,-.7092,-.0611;1.7397,-1.1864,-1.3183;2.6818,5.5047,-3.1036;1.7625,-1.4074,1.033;-1.3078,5.1652,-2.9385;2.9842,-2.798,-.2672;4.259,2.5202,2.3842;2.198,1.3041,1.8172;.9558,.2944,-2.5027;1.8229,-.9346,-3.3189;4.3167,-3.9718,-1.2518;4.3292,-4.1338,.4511;4.9363,2.5757,-.9639;6.9191,3.7919,1.1001;7.3204,2.579,-.2017;6.5319,4.2384,-1.9641;6.1313,5.4339,-.6439;4.6002,4.6963,1.2378;.0465,.5202,1.1631;-.6796,.1224,-.3769;-.9476,1.7722,-1.9247;2.4285,4.8657,-3.9568;2.8028,6.5345,-3.4447;3.6144,5.1588,-2.6472;1.4439,-1.1132,2.0338;-2.0369,4.9899,-2.1388;-.6784,6.021,-2.6837;-1.8372,5.3607,-3.8726; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 332.22829999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;5;6;7;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0909,4.5315,-.0883;1.6146,5.5193,-2.1423;-.5164,3.9875,-3.1677;2.5941,-2.2179,-1.4141;2.6122,-2.445,.9769;1.3042,-.6539,-2.4982;3.814,-3.8853,-.3807;5.2488,3.4064,-.3352;6.6935,3.4087,.1086;6.2243,4.3911,-.9344;4.1822,3.8867,.6294;3.6671,2.783,1.5132;2.0737,3.7547,-.5574;2.5462,2.1204,1.1952;1.7521,2.513,.0318;.6637,1.7727,-.4801;1.3154,4.284,-1.6137;.2673,.4152,.0938;-.0901,2.3091,-1.5296;.2234,3.5489,-2.0961;1.2735,-.7092,-.0611;1.7397,-1.1864,-1.3183;2.6818,5.5047,-3.1036;1.7625,-1.4074,1.033;-1.3078,5.1652,-2.9385;2.9842,-2.798,-.2672;4.259,2.5202,2.3842;2.198,1.3041,1.8172;.9558,.2944,-2.5027;1.8229,-.9346,-3.3189;4.3167,-3.9718,-1.2518;4.3292,-4.1338,.4511;4.9363,2.5757,-.9639;6.9191,3.7919,1.1001;7.3204,2.5791,-.2017;6.5319,4.2384,-1.9641;6.1313,5.4339,-.6439;4.6002,4.6963,1.2378;.0465,.5202,1.1631;-.6796,.1224,-.3769;-.9476,1.7722,-1.9247;2.4285,4.8657,-3.9568;2.8028,6.5345,-3.4447;3.6144,5.1588,-2.6472;1.4439,-1.1132,2.0338;-2.037,4.9899,-2.1388;-.6784,6.021,-2.6837;-1.8372,5.3607,-3.8726; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 21 21 23 23 23 24 25 25 25 11 13 17 23 20 25 22 26 24 26 22 29 30 26 31 32 9 10 11 33 10 34 35 36 37 12 38 14 27 15 17 15 28 16 18 19 20 21 39 40 20 41 22 24 42 43 44 45 46 47 48 1.4567 1.3631 1.3766 1.4364 1.374 1.4373 1.3428 1.3431 1.3423 1.3457 1.3659 1.0102 1.0106 1.3724 1.0095 1.0095 1.5113 1.5101 1.5162 1.0876 1.5076 1.0867 1.0852 1.0854 1.0864 1.5049 1.0956 1.3404 1.0854 1.4115 1.4039 1.4623 1.0836 1.4123 1.5263 1.399 1.4019 1.5169 1.0969 1.0972 1.3987 1.0861 1.4232 1.3869 1.0957 1.0915 1.0944 1.0907 1.0963 1.0925 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 17 20 22 24 22 22 29 26 26 31 9 9 10 10 11 8 8 10 10 34 8 8 9 9 36 1 1 1 8 8 12 11 11 14 1 1 15 12 12 15 13 13 14 15 15 18 2 2 13 16 16 16 21 21 39 16 16 20 3 3 17 18 18 22 4 4 6 2 2 2 42 42 43 5 5 21 3 3 3 46 46 47 4 4 5 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 13 23 25 26 26 29 30 30 31 32 32 11 33 11 33 33 34 35 34 35 35 36 37 36 37 37 8 12 38 12 38 38 14 27 27 15 17 17 15 28 28 14 16 16 18 19 19 13 20 20 21 39 40 39 40 40 20 41 41 17 19 19 22 24 24 6 21 21 42 43 44 43 44 44 21 45 45 46 47 48 47 48 48 5 7 7 118.4442 114.164 115.7027 117.1083 114.6094 118.672 115.4388 115.7305 116.1218 115.8156 115.8361 119.0231 116.4619 120.0187 117.0223 114.0512 117.8357 117.8451 117.7801 118.6976 114.237 117.8864 117.6796 118.4504 117.8442 114.3873 110.7221 110.9553 103.4334 112.463 108.6043 110.2636 120.6266 117.5354 121.7829 121.852 116.5599 121.5073 120.6717 120.3215 118.9778 116.3974 119.0414 124.4756 122.0149 119.0866 118.8886 120.6497 120.5104 118.8152 116.6543 109.4902 107.4706 107.7018 109.3222 105.6692 121.5267 120.5847 117.8868 121.3575 118.5647 119.9965 123.7843 121.7681 114.3639 116.1516 121.9388 121.865 110.8186 106.3711 110.932 109.4221 109.7145 109.5157 125.4054 115.5803 119.0138 110.5789 111.2105 106.1096 109.7744 109.291 109.8007 126.5694 116.5646 116.8345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 13 13 13 11 11 23 23 17 17 17 25 25 20 20 20 26 26 22 22 26 26 24 24 29 29 30 30 31 31 32 32 11 11 33 33 11 11 33 33 9 9 9 10 10 10 33 33 33 34 34 35 35 1 1 8 8 38 38 11 11 27 27 1 1 17 17 1 1 15 15 12 12 28 28 13 13 14 14 15 15 15 19 19 19 15 15 18 18 2 2 13 13 16 16 39 39 40 40 16 16 41 41 18 18 24 24 18 18 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 11 11 11 13 13 17 17 23 23 23 20 20 25 25 25 22 22 26 26 24 24 26 26 22 22 22 22 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 8 12 38 15 17 13 20 42 43 44 17 19 46 47 48 6 21 5 7 21 45 4 7 4 21 4 21 4 5 4 5 34 35 34 35 36 37 36 37 1 12 38 1 12 38 1 12 38 36 37 36 37 14 27 14 27 14 27 15 28 15 28 14 16 14 16 2 20 2 20 13 16 13 16 18 19 18 19 21 39 40 21 39 40 20 41 20 41 3 19 3 19 22 24 22 24 22 24 3 17 3 17 4 6 4 6 5 45 5 45 87.0026 -38.6119 -156.8263 25.2074 -158.0156 81.9234 -99.9038 60.4894 179.3373 -61.6403 -68.5592 114.7206 -60.5861 61.6457 -178.9939 -176.8638 0.7503 -0.4747 177.4109 -0.2385 179.5081 0.2107 -177.6699 -157.6994 24.6846 -13.7932 168.5908 20.526 -161.377 161.4583 -20.4447 -2.1523 141.3567 -144.9776 -1.4687 -143.2783 0.3414 2.1132 145.7329 147.3307 -87.9061 34.4118 77.3592 -157.8776 -35.5596 -68.9946 55.7686 178.0866 144.6308 -0.1866 -0.1893 -145.0068 28.4166 -154.2369 -96.2184 81.1281 142.4062 -40.2473 -4.0648 177.9156 178.7033 0.6836 1.5642 178.3508 -175.0543 1.7324 0.7871 -177.4162 177.5761 -0.6273 -12.1459 171.2622 165.9001 -10.6918 179.2355 -1.9211 -4.2564 174.587 -64.7281 57.8568 172.1715 116.4262 -120.9888 -6.6741 1.0711 -178.4278 179.9511 0.4522 4.8496 -178.4765 -176.9445 -0.2706 -60.2652 123.2511 176.2249 -0.2588 61.8729 -114.6108 176.8064 0.0403 -3.6816 179.5522 -177.4766 0.0017 -0.7581 176.7202 177.293 -2.4456 0.5009 -179.2377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00239 0.00313 0.00350 0.00371 0.00417 0.00501 0.00618 0.00633 0.00890 0.01001 0.01044 0.01055 0.01297 0.01340 0.01397 0.01488 0.01618 0.01643 0.01678 0.01697 0.01927 0.01944 0.01974 0.02061 0.02174 0.02271 0.02420 0.02515 0.02569 0.02846 0.02880 0.02912 0.03248 0.03395 0.03901 0.03975 0.04618 0.05108 0.05294 0.05711 0.05772 0.05929 0.06205 0.06922 0.07397 0.08388 0.08733 0.08741 0.08794 0.08862 0.08942 0.10993 0.11430 0.11804 0.11840 0.11959 0.12658 0.12746 0.12915 0.12938 0.13125 0.13364 0.13952 0.15193 0.16758 0.17056 0.17214 0.17783 0.17826 0.18274 0.18371 0.18452 0.18559 0.18846 0.19024 0.19765 0.20144 0.20787 0.20889 0.20994 0.21681 0.22330 0.22646 0.23419 0.23806 0.24335 0.24771 0.25914 0.26493 0.26952 0.27259 0.27599 0.28348 0.29906 0.31003 0.31839 0.32733 0.32786 0.32970 0.33082 0.33514 0.33713 0.34211 0.34312 0.34399 0.34651 0.34743 0.35024 0.35299 0.35518 0.35638 0.35968 0.36034 0.36081 0.36229 0.36357 0.36708 0.36791 0.37936 0.39715 0.40142 0.41010 0.41759 0.43670 0.45500 0.46356 0.46422 0.47032 0.47475 0.47593 0.48049 0.48136 0.49596 0.51273 0.51449 0.55658 0.58287 0.59009 Angle between quadratic step and forces= 71.10 degrees. 1 2 0.00003418 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.75271 2.57588 2.60142 2.71440 2.59650 2.71609 2.53753 2.53812 2.53652 2.54308 2.58115 1.90907 1.90977 2.59345 1.90764 1.90766 2.85596 2.85359 2.86516 2.05531 2.84899 2.05351 2.05076 2.05118 2.05309 2.84379 2.07047 2.53302 2.05107 2.66731 2.65298 2.76334 2.04777 2.66889 2.88422 2.64377 2.64925 2.86645 2.07278 2.07346 2.64324 2.05249 2.68954 2.62093 2.07054 2.06265 2.06803 2.06111 2.07171 2.06447 2.06234 2.06724 1.99254 2.01939 2.04393 2.00031 2.07122 2.01479 2.01988 2.02671 2.02136 2.02172 2.07735 2.03264 2.09472 2.04242 1.99057 2.05662 2.05678 2.05565 2.07166 1.99381 2.05751 2.05390 2.06735 2.05677 1.99643 1.93247 1.93654 1.80525 1.96285 1.89550 1.92446 2.10533 2.05138 2.12551 2.12672 2.03435 2.12070 2.10612 2.10001 2.07655 2.03152 2.07766 2.17251 2.12956 2.07845 2.07500 2.10574 2.10330 2.07372 2.03600 1.91096 1.87572 1.87975 1.90803 1.84428 2.12104 2.10460 2.05751 2.11809 2.06934 2.09433 2.16044 2.12525 1.99603 2.02723 2.12823 2.12695 1.93415 1.85653 1.93613 1.90978 1.91488 1.91141 2.18874 2.01726 2.07718 1.92997 1.94099 1.85196 1.91592 1.90749 1.91638 2.20905 2.03444 2.03915 1.51848 -0.67390 -2.73714 0.43995 -2.75789 1.42983 -1.74365 1.05574 3.13003 -1.07583 -1.19658 2.00225 -1.05743 1.07592 -3.12403 -3.08686 0.01310 -0.00829 3.09640 -0.00416 3.13301 0.00368 -3.10092 -2.75237 0.43083 -0.24074 2.94246 0.35825 -2.81656 2.81798 -0.35683 -0.03756 2.46714 -2.53034 -0.02563 -2.50068 0.00596 0.03688 2.54352 2.57141 -1.53425 0.60060 1.35017 -2.75548 -0.62063 -1.20418 0.97335 3.10820 2.52428 -0.00326 -0.00330 -2.53085 0.49596 -2.69194 -1.67933 1.41595 2.48546 -0.70245 -0.07094 3.10521 3.11896 0.01193 0.02730 3.11281 -3.05527 0.03024 0.01374 -3.09650 3.09929 -0.01095 -0.21199 2.98909 2.89550 -0.18661 3.12825 -0.03353 -0.07429 3.04712 -1.12972 1.00979 3.00496 2.03202 -2.11165 -0.11649 0.01869 -3.11415 3.14074 0.00789 0.08464 -3.11500 -3.08826 -0.00472 -1.05183 2.15114 3.07571 -0.00452 1.07989 -2.00034 3.08585 0.00070 -0.06426 3.13378 -3.09755 0.00003 -0.01323 3.08435 3.09435 -0.04268 0.00874 -3.12829 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 -0.00000 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 0.00000 -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 0.00000 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 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10.199663 4.526615 6.847660 6.577224 4.604546 5.000907 5.632878 7.125357 6.706393 5.009692 0.000000 3.919122 2.034318 4.192898 8.987247 10.010865 7.403600 10.907888 5.043454 6.126415 4.754168 5.050841 6.277024 4.073685 6.409240 5.418594 6.003197 3.260310 7.509676 5.467178 4.169549 8.139884 8.078605 1.091508 9.176308 4.362119 9.860240 7.225714 7.443703 6.575474 7.534115 10.838914 11.459458 5.135921 6.717172 6.824287 4.622764 4.487179 5.341836 8.062219 7.915383 6.249343 1.785295 0.000000 2.686162 2.093808 4.325000 7.548290 8.482699 6.256633 9.325897 3.329809 4.487532 3.214791 3.560434 4.791287 2.951714 5.013712 4.200586 4.986803 2.668143 6.420133 4.805492 3.793926 6.826464 6.748478 1.094356 7.751643 4.930802 8.328987 5.717821 6.065895 5.545334 6.386662 9.263246 9.821553 3.354588 5.179965 5.135199 3.134572 3.228651 4.034796 6.983145 6.997012 5.727299 1.790841 1.785241 0.000000 6.251252 7.839524 7.544168 3.798828 2.062895 4.557373 4.373961 6.365149 7.191068 7.871369 5.870992 4.515889 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11.748344 6.808272 8.775413 9.054746 7.462135 7.132871 6.707969 6.751453 6.333673 4.324449 3.550881 3.600175 4.378660 8.812225 1.790461 0.000000 6.268519 3.864520 2.031581 9.116858 10.210024 6.923364 11.385021 8.157468 9.614202 8.634893 7.659878 8.120939 5.372650 7.442906 6.019697 5.535128 4.025055 6.679813 4.225525 3.268776 7.813369 7.885728 4.586249 9.101140 1.091344 10.139564 9.185883 8.069248 5.945213 7.303057 11.481946 12.118809 7.880186 10.191262 10.250637 8.657016 8.598119 8.246102 7.234451 6.403166 4.178904 4.295235 4.805256 5.591263 9.357483 1.784217 1.786695 0.000000 0.2624112 0.1483371 0.1112956 1 -1181.94348623 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 2.60D+02 7.00D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 3.66D+01 8.34D-01. 144 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 2.99D-01 5.12D-02. 144 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 1.05D-03 2.94D-03. 144 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 1.66D-06 9.98D-05. 105 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 1.62D-09 2.88D-06. 18 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 1.51D-12 1.14D-07. 3 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 1.73D-15 5.74D-09. 1 vectors produced by pass 8 Test12= 3.82D-14 1.00D-09 XBig12= 1.09D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 847 with 147 vectors. Isotropic polarizability for W= 0.000000 317.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28424.400S Fri Oct 1 00:21:16 2021 -14.31866 -14.31583 -10.28279 -10.26995 -10.25412 -10.25393 -10.24787 -10.24104 -10.23016 -10.22933 -10.22599 -10.20765 -10.20136 -10.19976 -10.19589 -10.19549 -10.19256 -10.19177 -10.19049 -10.18842 -10.18760 -1.07204 -1.05651 -1.03868 -0.99534 -0.93614 -0.88836 -0.86561 -0.86071 -0.85450 -0.80811 -0.79562 -0.76504 -0.75089 -0.71104 -0.69479 -0.67255 -0.66814 -0.64668 -0.62851 -0.62349 -0.59979 -0.59275 -0.58053 -0.55625 -0.54597 -0.54347 -0.52956 -0.52207 -0.50276 -0.49832 -0.48544 -0.48237 -0.47313 -0.46609 -0.46220 -0.45539 -0.45344 -0.44759 -0.44477 -0.43742 -0.43154 -0.42877 -0.42367 -0.41658 -0.40366 -0.40087 -0.39284 -0.38168 -0.37280 -0.36523 -0.36456 -0.35720 -0.35548 -0.34568 -0.34141 -0.31328 -0.31166 -0.30511 -0.29847 -0.29713 -0.28970 -0.27833 -0.26739 -0.25198 -0.24796 -0.22707 -0.21387 -0.20837 -0.03467 -0.01522 0.00006 0.01343 0.04784 0.07432 0.09051 0.09965 0.10358 0.10436 0.10714 0.11737 0.12298 0.12505 0.13697 0.13970 0.14408 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2.25320 2.27099 2.28494 2.29106 2.30292 2.31588 2.32174 2.32852 2.33605 2.34270 2.34971 2.35834 2.36797 2.36985 2.37912 2.39373 2.40723 2.41047 2.41808 2.42548 2.43544 2.44419 2.44642 2.46495 2.47075 2.48322 2.49004 2.50772 2.51016 2.51645 2.52010 2.53395 2.54184 2.55016 2.55332 2.56870 2.57235 2.57441 2.58212 2.58869 2.59688 2.60676 2.61732 2.63413 2.64451 2.65479 2.65983 2.66281 2.67218 2.68645 2.69790 2.70040 2.70786 2.72226 2.73412 2.74324 2.74935 2.75836 2.76390 2.77504 2.78911 2.79537 2.80822 2.81499 2.82057 2.82924 2.82930 2.84762 2.85683 2.86461 2.86786 2.87163 2.90455 2.92880 2.94255 2.96921 2.97261 2.97614 2.99565 3.02165 3.02909 3.06102 3.09324 3.11886 3.13842 3.14472 3.16104 3.20491 3.21403 3.22996 3.25042 3.25256 3.26239 3.29421 3.31133 3.34620 3.35009 3.35630 3.37466 3.38357 3.40274 3.42086 3.42924 3.44318 3.44946 3.47840 3.50736 3.54545 3.58178 3.58323 3.59504 3.61610 3.69356 3.93652 4.00973 4.09141 4.12176 4.12584 4.16349 4.18551 4.20739 4.25954 4.29175 4.30907 4.34918 4.35975 4.39056 4.40650 4.43837 4.44526 4.48248 4.55298 4.58048 4.61447 4.66101 4.68727 4.73568 4.77864 5.16175 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 O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.567450 -0.551253 -0.554060 -0.574972 -0.533434 -0.652196 -0.638027 -0.068611 -0.237952 -0.231750 0.120886 -0.123312 0.277337 -0.085074 0.057838 0.054155 0.257179 -0.335374 -0.221079 0.322467 0.103522 0.443864 -0.091452 0.041944 -0.090728 0.597985 0.115342 0.103031 0.286617 0.285243 0.284749 0.284894 0.112070 0.122685 0.123211 0.122231 0.121269 0.114345 0.129853 0.127946 0.103940 0.115369 0.126397 0.126576 0.104559 0.113489 0.129662 0.126068 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 O O O N N N N C C C C C C C C C C C C C C C C C C C -0.567450 -0.551253 -0.554060 -0.574972 -0.533434 -0.080335 -0.068383 0.043459 0.007944 0.011750 0.235231 -0.007970 0.277337 0.017957 0.057838 0.054155 0.257179 -0.077575 -0.117140 0.322467 0.103522 0.443864 0.276890 0.146503 0.278491 0.597985 -0.00000 322.706 -19.745 325.505 63.554 -48.690 305.079 361.597 -17.652 362.444 76.384 -48.992 370.599 -3.2444 -3.0953 -0.0005 -0.0004 0.0003 3.9299 19.9884 26.1505 38.4603 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9497 26.1473 38.4463 44.4530 49.1347 54.9737 73.4815 76.1784 90.9371 113.4586 146.2881 162.4273 164.3196 191.9744 197.4099 216.3132 220.0893 228.8892 262.3939 277.8595 281.4180 311.0918 319.7063 334.3737 346.2043 367.6190 421.4915 443.9391 445.8341 449.1726 454.9609 475.2229 477.6224 487.5669 514.4132 529.3776 534.5291 555.5225 555.9066 598.4701 610.9117 639.1963 659.9210 689.3475 711.8374 728.5630 742.5065 755.9373 776.7471 781.8221 791.2554 807.4591 821.5738 834.5742 872.5333 875.3724 903.6615 928.3030 934.4111 959.1568 966.4836 981.7408 988.9260 997.5304 1003.2647 1035.3021 1055.6532 1061.5610 1062.8948 1078.9313 1087.1243 1136.2392 1143.3487 1169.7686 1172.3655 1176.4357 1176.8559 1195.7074 1198.4451 1202.3491 1214.2827 1218.0357 1221.4464 1223.0727 1240.4166 1258.5142 1313.3208 1318.0047 1326.7581 1330.1777 1347.6566 1357.9477 1387.4769 1389.7773 1418.6685 1425.6162 1452.1473 1468.4636 1478.2461 1479.2946 1486.3193 1487.9165 1490.3918 1493.3325 1496.7940 1507.4788 1513.4325 1516.1779 1528.6360 1591.1713 1603.8133 1624.0458 1634.1272 1642.3744 1650.6855 1705.1918 3031.4146 3035.2024 3036.3435 3060.3278 3070.3761 3110.9486 3120.1384 3137.7960 3140.2165 3141.5551 3148.6585 3154.9697 3159.1794 3193.2431 3200.3186 3218.7965 3225.2074 3230.4885 3571.5299 3593.8206 3693.5945 3717.8966 5.1016 5.1294 3.0392 4.2367 4.4021 4.0806 3.0920 2.9927 3.0184 4.7846 2.0673 1.5031 1.1741 3.7176 4.3502 4.4764 5.5524 4.0013 4.5029 3.5201 4.3840 4.9959 2.7410 4.5759 2.4637 3.9516 4.7985 1.8146 1.9976 1.3453 1.6310 2.4505 2.5322 2.7318 4.1726 1.7060 2.6417 5.5247 5.0414 5.8678 4.5608 4.5384 4.5984 3.9670 4.5057 7.5811 6.4438 2.7192 1.2733 3.2448 4.5928 7.0528 4.4518 1.2940 1.8507 1.4599 3.7036 2.8136 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