Gaussian 09 GINC-G2NODEN12 G23BLIMBURG adduct 1, positively charged ES64L-G09RevD.01 27-Nov-2024 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 44 44 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FOpt #p opt freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=thf) nosymm Int=Grid=UltraFine 264.1940999999999 1 1 AuxInfo=1/0/N:21,17,16,18,15,19,7,9,11,6,10,12,13,4,14,3,2,8,5,1,20/E:(3,4)(5,6)(7,8,9)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1/rA:44nO1C3C3CN4CCNCCCCC3C3C3C3C3C3C3OCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s8;s5s11;s3;s13;s14;s15;s16;s17;s14s18;s2;s20;s4;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:-.7608,-2.6237,-.4435;.3415,-2.1393,-.6689;1.2639,-1.6803,.4189;2.6266,-.9753,.339;3.2959,-.4979,-.9187;3.7186,-1.6076,-1.8479;4.1533,-.9646,-3.1824;4.6195,.416,-2.9509;5.4609,.4157,-1.7433;4.5864,.1728,-.486;3.4477,1.2624,-2.6718;2.5111,.5664,-1.6473;.7756,-1.9607,1.6512;1.2683,-1.7341,3.014;2.4886,-1.1387,3.4021;2.8117,-.9968,4.7528;1.9361,-1.4399,5.748;.7245,-2.0321,5.3827;.3997,-2.1758,4.0359;.8089,-2.0341,-1.9191;-.0271,-2.4756,-2.9791;3.3603,-1.6399,.7991;2.541,-.0698,.9437;2.9463,-2.3588,-1.9714;4.5591,-2.1106,-1.3604;3.3131,-.9231,-3.8826;4.9368,-1.5705,-3.6434;5.9987,1.361,-1.6416;6.2062,-.3775,-1.8509;4.3113,1.1092,.0051;5.0979,-.4515,.249;2.8963,1.4757,-3.5905;3.8111,2.217,-2.2792;1.6784,.0912,-2.1511;2.1036,1.2675,-.9167;-.1873,-2.4602,1.6455;3.2115,-.7762,2.6882;3.7556,-.5362,5.0271;2.1959,-1.3254,6.7961;.034,-2.3823,6.1435;-.5457,-2.6387,3.7689;-.9628,-1.9076,-3.0118;-.2585,-3.5417,-2.8856;.5355,-2.3042,-3.8985; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3302175.1.iqtc04.q/Gau-30020.inp" -scrdir="/scratch/3302175.1.iqtc04.q/" nprocshared=12 mem=30GB #p opt freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf= 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32201,71=1,72=20,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=20/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32205,71=1,72=20,74=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=20/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-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 adduct 1, positively charged 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 16 12 12 12 14 12 12 14 12 12 12 12 12 12 12 12 12 12 12 16 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 2 3 20 4 13 5 22 23 6 10 12 7 24 25 8 26 27 9 11 10 28 29 30 31 12 32 33 34 35 14 36 15 19 16 37 17 38 18 39 19 40 41 21 42 43 44 1.225 1.4983 1.3388 1.5363 1.3548 1.5025 1.0917 1.0921 1.5078 1.5174 1.5098 1.5437 1.0845 1.0941 1.4754 1.0944 1.0926 1.4718 1.4723 1.5507 1.0923 1.0937 1.0926 1.0917 1.5528 1.0925 1.0943 1.0831 1.0914 1.4668 1.0847 1.4122 1.412 1.396 1.0787 1.3976 1.0856 1.3972 1.0859 1.3928 1.0855 1.086 1.4204 1.0951 1.0949 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 3 5 5 22 4 4 4 6 6 10 5 5 5 7 7 24 6 6 6 8 8 26 7 7 9 8 8 8 10 10 28 5 5 5 9 9 30 8 8 8 12 12 32 5 5 5 11 11 34 3 3 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 14 14 18 2 20 20 20 42 42 43 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 21 21 21 3 20 20 4 13 13 5 22 23 22 23 23 6 10 12 10 12 12 7 24 25 24 25 25 8 26 27 26 27 27 9 11 11 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 36 36 15 19 19 16 37 37 17 38 38 18 39 39 19 40 40 18 41 41 21 42 43 44 43 44 44 122.7892 121.1374 116.0345 130.4583 112.0256 117.5152 125.7616 107.1471 106.3893 104.2897 103.5891 108.9074 114.0127 106.2942 113.3513 105.2209 111.5401 105.55 107.7665 112.3489 106.211 112.9898 111.1228 106.2238 110.0646 110.6542 109.6107 107.9118 111.0083 107.5516 108.0117 108.4286 107.431 110.0541 110.956 107.9966 109.7407 110.5174 107.5328 108.5221 107.0306 109.7378 111.852 111.7925 107.7872 110.3355 110.7651 107.7674 109.7504 110.7702 107.3964 108.7124 108.3501 108.8974 110.6964 112.2676 107.829 133.7909 114.2369 111.9722 127.6447 114.6753 117.6798 120.5808 122.6071 116.812 120.7771 119.2642 119.9587 119.4383 120.2619 120.2998 119.9166 120.3395 119.7439 121.6073 119.4004 118.9923 117.8373 111.3379 111.3052 106.051 109.0853 109.5019 109.5032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 1 1 20 20 1 3 2 2 2 13 13 13 2 2 4 4 3 3 3 22 22 22 23 23 23 4 4 4 10 10 10 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 10 10 10 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 7 7 7 11 11 11 7 7 7 9 9 9 8 8 8 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 3 3 36 36 13 13 19 19 13 13 15 15 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 20 20 4 4 4 4 4 4 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 13 4 13 21 21 5 22 23 5 22 23 14 36 14 36 6 10 12 6 10 12 6 10 12 7 24 25 7 24 25 7 24 25 9 30 31 9 30 31 9 30 31 11 34 35 11 34 35 11 34 35 8 26 27 8 26 27 8 26 27 9 11 9 11 9 11 10 28 29 10 28 29 12 32 33 12 32 33 5 30 31 5 30 31 5 30 31 5 34 35 5 34 35 5 34 35 15 19 15 19 16 37 16 37 18 41 18 41 17 38 17 38 18 39 18 39 19 40 19 40 14 41 14 41 42 43 44 -175.6241 4.7205 6.6206 -173.0347 1.3491 179.1444 4.6659 -118.0542 125.5722 -175.6943 61.5855 -54.788 179.8803 -0.1532 0.176 -179.8576 -66.5667 177.9869 62.4931 57.3764 -58.0699 -173.5638 171.3042 55.8579 -59.636 170.1773 45.0659 -70.6633 -73.7487 161.1398 45.4107 40.2102 -84.9012 159.3696 168.0909 -71.0339 45.6675 46.8314 167.7066 -75.592 -71.2463 49.6289 166.3303 164.0711 -75.5657 41.4672 -65.6179 54.7453 171.7783 48.1363 168.4995 -74.4676 26.3813 -92.8016 148.7459 151.1093 31.9265 -86.5261 -89.5988 151.2184 32.7658 42.8867 -73.2404 163.7306 47.6036 -78.6485 165.2244 -70.132 168.2108 50.5913 46.6438 -75.0134 167.367 46.1462 -75.5857 167.2034 -70.356 167.912 50.7012 21.4558 -96.3935 142.6224 143.8338 25.9845 -94.9996 -97.7396 144.4112 23.427 19.1416 -99.7589 139.6857 141.4722 22.5717 -97.9837 -100.1083 140.9912 20.4358 -1.3739 178.743 178.6591 -1.2241 -179.9436 -0.0585 -0.0635 179.8216 179.9961 -0.0455 0.1006 -179.941 -0.0054 179.9806 -179.8969 0.0891 0.0404 179.9951 -179.9455 0.0092 -0.0043 179.9481 -179.959 -0.0066 -0.0678 179.9736 179.9795 0.0209 60.9747 -60.9724 -179.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. NBasis= 514 RedAO= T EigKep= 1.03D-06 NBF= 514 NBsUse= 511 1.00D-06 EigRej= 4.31D-07 NBFU= 511 Berny optimization. local minimum Step number 64 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00347 0.00471 0.00586 0.00670 0.00778 0.01066 0.01407 0.01666 0.02005 0.02057 0.02104 0.02116 0.02125 0.02137 0.02160 0.02170 0.02214 0.02416 0.02482 0.02665 0.02857 0.03189 0.03756 0.03951 0.04099 0.04363 0.04503 0.04689 0.04825 0.04987 0.05343 0.05406 0.05668 0.05774 0.06100 0.06620 0.07025 0.07317 0.07598 0.07914 0.08017 0.08276 0.08335 0.08541 0.09082 0.09222 0.09281 0.09356 0.09608 0.10333 0.10724 0.10833 0.11100 0.11627 0.12959 0.13497 0.15234 0.15804 0.15989 0.15993 0.16022 0.16076 0.16086 0.16169 0.16304 0.17003 0.18596 0.19428 0.21778 0.21994 0.22631 0.22951 0.23624 0.24530 0.25117 0.25440 0.26708 0.27345 0.27881 0.28779 0.28976 0.30152 0.30910 0.33405 0.33571 0.33719 0.33876 0.34172 0.34248 0.34311 0.34339 0.34361 0.34426 0.34459 0.34525 0.34547 0.34625 0.34693 0.34737 0.34944 0.35075 0.35294 0.35296 0.35332 0.35343 0.35437 0.35627 0.35846 0.36295 0.36388 0.36847 0.38426 0.41075 0.41485 0.41808 0.44487 0.45241 0.45855 0.46541 0.47262 0.55278 0.57639 0.68717 0.88948 0.93380 -2.10797507e-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 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 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 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2.09532 2.03021 1.92442 1.92402 1.83840 1.91707 1.93026 1.92852 -2.92322 0.22772 0.23581 -2.89644 0.00858 3.13311 1.53906 -0.55067 -2.67500 -1.61276 2.58070 0.45637 3.09202 -0.08790 -0.03964 3.06363 -1.08071 3.11677 1.04926 1.06077 -1.02494 -3.09244 3.06241 0.97670 -1.09080 3.12291 1.01426 -1.03125 -1.08649 3.08805 1.04254 0.96606 -1.14259 3.09509 3.08287 -1.08110 0.95370 0.95696 3.07617 -1.17222 -1.09896 1.02025 3.05505 3.01809 -1.14915 0.89046 -1.09790 1.01805 3.05766 0.95886 3.07481 -1.16877 0.11265 -1.98612 2.21741 2.17345 0.07468 -2.00498 -1.94666 2.23775 0.15809 0.97665 -1.10393 3.09316 1.01258 -1.13599 3.06662 -1.11270 3.05989 1.00520 0.96895 -1.14165 3.08685 0.96599 -1.14619 3.08313 -1.11444 3.05657 1.00271 0.12230 -1.92783 2.19035 2.22490 0.17477 -1.99024 -1.97587 2.25718 0.09217 0.11937 -1.93594 2.18404 2.22319 0.16789 -1.99532 -1.97922 2.24866 0.08544 -0.81342 2.35016 2.36639 -0.75323 3.12973 -0.05958 -0.03403 3.05985 -3.10882 0.01446 0.05378 -3.10612 -0.00660 3.12503 -3.10073 0.03090 0.02821 -3.13466 -3.10338 0.01694 -0.00856 3.11958 -3.12888 -0.00075 -0.03280 3.12723 3.12219 -0.00097 1.07064 -1.04898 -3.12963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001428 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.835475e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 2 3 20 4 13 5 22 23 6 10 12 7 24 25 8 26 27 9 11 10 28 29 30 31 12 32 33 34 35 14 36 15 19 16 37 17 38 18 39 19 40 41 21 42 43 44 1.22 1.496 1.3468 1.5061 1.3525 1.5289 1.0887 1.0855 1.5137 1.5183 1.5162 1.5535 1.0886 1.0896 1.4669 1.0923 1.0922 1.4668 1.4674 1.5506 1.0921 1.0924 1.0908 1.0901 1.5527 1.0921 1.0922 1.0887 1.0896 1.4689 1.0884 1.4063 1.4068 1.395 1.0849 1.3985 1.0858 1.3982 1.0857 1.3947 1.0857 1.0863 1.4458 1.0923 1.0919 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 5 5 22 4 4 4 6 6 10 5 5 5 7 7 24 6 6 6 8 8 26 7 7 9 8 8 8 10 10 28 5 5 5 9 9 30 8 8 8 12 12 32 5 5 5 11 11 34 3 3 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 14 14 18 2 20 20 20 42 42 43 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 21 21 21 3 20 20 4 13 13 5 22 23 22 23 23 6 10 12 10 12 12 7 24 25 24 25 25 8 26 27 26 27 27 9 11 11 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 36 36 15 19 19 16 37 37 17 38 38 18 39 39 19 40 40 18 41 41 21 42 43 44 43 44 44 124.8744 123.0053 112.1124 119.1783 116.0096 124.8097 114.398 111.1624 111.8236 105.7877 104.5089 108.7174 112.3232 107.5079 111.3325 108.6745 108.5982 108.293 108.6185 107.2662 106.5538 111.6452 112.9667 109.5003 111.2338 110.1534 109.7035 108.424 108.9359 108.3256 109.1087 109.2221 109.1237 110.8904 108.9859 108.4603 109.7579 110.3712 108.3165 108.9688 106.1619 106.9434 112.5223 112.618 109.2725 111.1999 108.9035 108.4035 109.717 110.2106 108.3418 108.6177 106.7108 106.9217 112.2639 112.7205 109.287 129.0565 115.6314 115.2793 123.1715 117.9541 118.8628 120.3643 120.0565 119.5231 120.2878 119.635 120.0748 119.7663 120.1209 120.1016 120.0551 120.1826 119.7579 120.5926 119.3464 120.0527 116.3223 110.262 110.237 105.3331 109.8402 110.5964 110.4957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 1 1 20 20 1 3 2 2 2 13 13 13 2 2 4 4 3 3 3 22 22 22 23 23 23 4 4 4 10 10 10 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 10 10 10 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 7 7 7 11 11 11 7 7 7 9 9 9 8 8 8 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 3 3 36 36 13 13 19 19 13 13 15 15 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 3 3 3 3 20 20 4 4 4 4 4 4 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 4 13 4 13 21 21 5 22 23 5 22 23 14 36 14 36 6 10 12 6 10 12 6 10 12 7 24 25 7 24 25 7 24 25 9 30 31 9 30 31 9 30 31 11 34 35 11 34 35 11 34 35 8 26 27 8 26 27 8 26 27 9 11 9 11 9 11 10 28 29 10 28 29 12 32 33 12 32 33 5 30 31 5 30 31 5 30 31 5 34 35 5 34 35 5 34 35 15 19 15 19 16 37 16 37 18 41 18 41 17 38 17 38 18 39 18 39 19 40 19 40 14 41 14 41 42 43 -167.494 13.0432 13.5049 -165.9579 0.4882 179.511 88.1879 -31.5442 -153.2592 -92.4002 147.8677 26.1527 177.1637 -5.0369 -2.265 175.5344 -61.9263 178.5706 60.1118 60.7707 -58.7323 -177.1912 175.4561 55.9531 -62.5058 178.9246 58.1068 -59.0911 -62.2553 176.9269 59.729 55.3455 -65.4723 177.3297 176.626 -61.9534 54.6316 54.8208 176.2414 -67.1736 -62.9739 58.4467 175.0318 172.9204 -65.8437 51.0162 -62.9093 58.3265 175.1864 54.9341 176.17 -66.9702 6.4639 -113.7866 127.0576 124.5409 4.2905 -114.8653 -111.5254 128.2241 9.0683 55.9521 -63.2558 177.2196 58.0117 -65.0927 175.6994 -63.7609 175.3109 57.5859 55.5081 -65.42 176.8549 55.3416 -65.6771 176.6455 -63.857 175.1243 57.4468 7.0205 -110.442 125.5127 127.4915 10.029 -114.0163 -113.1956 129.3419 5.2966 6.8482 -110.9125 125.145 127.3884 9.6277 -114.3148 -113.3924 128.8469 4.9044 -46.5881 134.6643 135.6061 -43.1415 179.313 -3.4221 -1.9501 175.3147 -178.1152 0.8351 3.0817 -177.9679 -0.3788 179.0514 -177.6582 1.772 1.6176 -179.6014 -177.8101 0.9709 -0.4918 178.7376 -179.273 -0.0436 -1.8789 179.1781 178.8884 -0.0546 61.3242 -60.121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0956093649 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999999 AuxInfo=1/0/N:21,17,16,18,15,19,7,9,11,6,10,12,13,4,14,3,2,8,5,1,20/E:(3,4)(5,6)(7,8,9)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1/rA:44nO1C3C3CN4CCNCCCCC3C3C3C3C3C3C3OCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s8;s5s11;s3;s13;s14;s15;s16;s17;s14s18;s2;s20;s4;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:-.7608,-2.6238,-.4435;.3415,-2.1393,-.6689;1.2639,-1.6803,.4189;2.6266,-.9753,.339;3.2958,-.4979,-.9187;3.7187,-1.6076,-1.8479;4.1533,-.9645,-3.1824;4.6195,.416,-2.9509;5.4609,.4157,-1.7433;4.5864,.1728,-.486;3.4477,1.2624,-2.6718;2.5111,.5664,-1.6473;.7756,-1.9607,1.6512;1.2683,-1.7341,3.014;2.4886,-1.1387,3.4021;2.8116,-.9968,4.7528;1.9361,-1.4399,5.748;.7245,-2.0321,5.3827;.3997,-2.1758,4.0359;.8089,-2.0341,-1.9191;-.0271,-2.4756,-2.9791;3.3603,-1.6399,.7991;2.541,-.0698,.9437;2.9463,-2.3588,-1.9714;4.5591,-2.1106,-1.3604;3.3132,-.9231,-3.8826;4.9368,-1.5705,-3.6434;5.9987,1.361,-1.6416;6.2062,-.3775,-1.8509;4.3113,1.1092,.0051;5.0979,-.4515,.249;2.8963,1.4757,-3.5905;3.8111,2.217,-2.2792;1.6784,.0912,-2.1511;2.1036,1.2675,-.9167;-.1873,-2.4602,1.6455;3.2115,-.7762,2.6882;3.7556,-.5362,5.0271;2.1959,-1.3254,6.7961;.034,-2.3823,6.1435;-.5457,-2.6387,3.7689;-.9628,-1.9076,-3.0118;-.2585,-3.5417,-2.8856;.5355,-2.3042,-3.8985; 0.000000 1.225007 0.000000 2.394455 1.498281 0.000000 3.847653 2.755451 1.536335 0.000000 4.604540 3.388926 2.704785 1.502494 0.000000 4.803231 3.616365 3.342066 2.524856 1.507832 0.000000 5.865416 4.714585 4.672233 3.838080 2.465211 1.543748 0.000000 6.669004 5.480752 5.197107 4.090312 2.591759 2.474427 1.475400 0.000000 7.045392 5.821551 5.165518 3.782028 2.490378 2.672037 2.384517 1.471805 0.000000 6.034485 4.837165 3.910412 2.416463 1.517391 2.403623 2.958323 2.477095 1.550669 0.000000 6.146455 5.023074 4.793768 3.840030 2.488970 2.998117 2.391194 1.472288 2.373200 2.694705 0.000000 4.725649 3.603504 3.297283 2.517003 1.509806 2.494943 2.719802 2.483503 2.955232 2.410458 1.552801 0.000000 2.680976 2.367064 1.354845 2.473696 3.885310 4.585846 5.980325 6.450080 6.254721 4.862229 6.017972 4.503090 0.000000 4.106470 3.819307 2.595704 3.094626 4.594062 5.445978 6.878282 7.171753 6.695624 5.186132 6.786536 5.344594 1.466811 0.000000 5.249063 4.710043 3.269999 3.070626 4.442059 5.412575 6.793934 6.878898 6.142165 4.608511 6.601338 5.329594 2.583788 1.412158 0.000000 6.512382 6.066480 4.652497 4.417786 5.713972 6.690709 8.047902 8.038153 7.156332 5.653570 7.786733 6.595092 3.833418 2.439057 1.396026 0.000000 6.856293 6.648923 5.376692 5.472661 6.868827 7.804060 9.213760 9.290629 8.484487 6.963279 8.971038 7.684113 4.289747 2.829659 2.428771 1.397603 0.000000 6.041533 6.064632 5.005400 5.493077 6.976599 7.837522 9.287441 9.519095 8.899694 7.363223 9.118321 7.704836 3.732555 2.448480 2.798696 2.413472 1.397177 0.000000 4.648916 4.705320 3.751707 4.479689 5.979212 6.779209 8.225577 8.563863 8.107422 6.594808 8.130452 6.654036 2.423762 1.412010 2.416711 2.778737 2.415170 1.392793 0.000000 2.233677 1.338846 2.407954 3.086066 3.089560 2.941695 3.731553 4.646301 5.260507 4.603585 4.289058 3.119889 3.571144 4.963518 5.651392 7.042814 7.772210 7.302243 5.970720 0.000000 2.643864 2.363503 3.720989 4.505873 4.381622 4.007946 4.449701 5.472938 6.324920 5.874828 5.112822 4.179729 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4.775070 6.176221 6.780226 8.165154 8.933912 8.496355 7.178492 1.445800 0.000000 3.936229 2.717611 2.153486 1.088651 2.104361 2.717694 4.136591 4.508578 4.026412 2.612708 4.590095 3.419964 3.362827 4.098663 4.107816 5.323947 6.311857 6.318807 5.343507 2.352098 3.701165 0.000000 4.539243 3.469366 2.159227 1.085479 2.085018 3.412236 4.575490 4.474164 4.025645 2.567851 4.056335 2.694896 2.726054 2.818632 2.535076 3.622834 4.623536 4.795743 4.047237 3.723220 5.163770 1.766876 0.000000 3.290817 2.631607 2.679443 2.715153 2.110630 1.088624 2.201345 3.262487 3.847897 3.395924 3.367385 2.699976 3.618878 4.608189 5.390983 6.530352 6.967680 6.400782 5.245802 2.767575 3.646068 3.039271 3.691757 0.000000 4.320673 3.354278 3.391158 2.712395 2.102010 1.089577 2.218405 3.190923 3.156122 2.642503 3.866843 3.388235 4.626470 5.527319 5.930789 7.064587 7.755932 7.471564 6.423827 2.756567 3.585921 2.447669 3.645135 1.778812 0.000000 5.464617 4.948883 4.784641 4.487082 3.180997 2.185289 1.092264 2.087472 3.334442 3.872017 2.596245 3.140910 5.478203 6.094717 6.836824 7.692788 7.882095 7.271974 6.377209 5.019897 5.710795 4.873541 5.217503 2.332618 2.979349 0.000000 6.099116 5.349339 5.254976 4.560856 3.267539 2.179489 1.092183 2.093898 2.660644 3.370201 3.339522 3.858510 6.242981 6.906962 7.387493 8.289231 8.722581 8.343593 7.466442 4.975756 5.587487 4.585215 5.293572 2.890252 2.352463 1.770897 0.000000 7.698815 6.685006 5.772247 4.519310 3.276982 3.863678 3.337872 2.094407 1.092098 2.177598 2.664712 3.382151 6.439056 6.357250 6.233849 6.626186 7.102777 7.233587 6.896766 6.546622 7.692145 4.788885 4.472946 4.821545 4.225337 4.159999 3.622576 0.000000 7.227799 6.204486 5.654294 4.425054 3.185327 3.143322 2.590859 2.087954 1.092369 2.185605 3.335357 3.879125 6.615529 6.914779 6.940223 7.621364 8.225800 8.227236 7.620106 5.766536 6.689156 4.370332 4.733552 4.209922 3.145498 3.602194 2.388719 1.770811 0.000000 6.282133 5.169752 4.046061 2.644636 2.101703 3.387208 3.855264 3.172570 2.211333 1.090811 3.125912 2.621399 4.698744 4.582512 4.218616 4.792823 5.596567 5.892962 5.453147 5.114983 6.448540 2.955772 2.284143 4.189235 3.638166 4.724387 4.401084 2.344453 2.981365 0.000000 5.871011 4.692618 4.027956 2.593175 2.111475 2.714638 3.380813 3.272166 2.211980 1.090114 3.844555 3.390570 5.090974 5.456225 5.279106 6.147218 7.045945 7.197632 6.487411 4.198232 5.334532 2.275344 2.815762 3.665753 2.433429 4.414388 3.568521 2.895144 2.352032 1.778532 0.000000 6.227749 5.689298 4.924466 4.575345 3.271106 3.378430 2.667641 2.093871 3.337587 3.852404 1.092063 2.178859 5.132563 5.156489 5.799511 6.283586 6.189006 5.615457 5.088321 6.145227 7.188056 5.349750 4.861160 3.554931 4.412427 2.400374 3.629753 3.624375 4.160019 4.195711 4.821008 0.000000 7.037219 6.268216 5.210211 4.441043 3.179965 3.875282 3.335621 2.087639 2.589570 3.127798 1.092204 2.185256 5.439971 5.141118 5.349485 5.603860 5.652665 5.479223 5.240466 6.603682 7.821293 5.178648 4.378808 4.400955 4.735956 3.608369 4.160255 2.391596 3.602831 3.108681 4.200560 1.770930 0.000000 4.199519 3.641035 2.700061 2.755085 2.105614 2.630636 3.138996 3.178050 3.863969 3.388531 2.208387 1.088731 2.797007 3.039856 3.889454 4.717366 4.853211 4.223321 3.289281 4.372600 5.568163 3.718654 3.117041 2.408214 3.627067 3.127220 4.208547 4.410153 4.732690 3.622232 4.191711 2.339909 2.974625 0.000000 5.368584 4.564064 3.234837 2.637599 2.109023 3.389730 3.849540 3.276555 3.386083 2.706454 2.214697 1.089624 3.279963 2.879911 3.065516 3.604823 3.934301 3.810190 3.323276 5.119768 6.492779 3.615355 2.366017 3.645326 4.187426 4.212778 4.823037 3.578744 4.418009 2.406028 3.647882 2.898719 2.352518 1.776596 0.000000 2.384100 2.507787 2.070575 3.480026 4.310049 4.739453 5.937254 6.387014 6.751910 5.685163 5.597749 4.175055 1.088378 2.169743 3.364069 4.534119 4.830686 4.091603 2.729954 3.820517 4.787565 4.198263 3.789806 4.028301 5.239417 5.913369 6.824695 7.383631 7.474666 5.747699 6.032215 5.701320 6.250841 3.416369 4.215742 0.000000 5.172243 4.397449 3.077824 2.935028 4.062681 5.357003 6.519507 6.332653 5.954559 4.561182 5.594509 4.163577 2.769439 2.164012 1.084864 2.148101 3.401481 3.880340 3.408255 4.982533 6.342969 3.521540 2.099837 5.390884 5.643818 7.013952 7.324770 6.204839 6.745741 3.981671 4.823014 6.262070 5.730005 4.314865 3.455200 3.663534 0.000000 7.386067 6.706449 5.286884 5.014533 5.688460 7.139998 7.974203 7.382946 6.988550 5.875334 6.393422 5.288950 4.675511 3.411342 2.150065 1.085795 2.157923 3.404073 3.876474 7.372423 8.762638 5.707055 4.019687 7.273842 7.595387 8.419996 8.849389 6.860655 7.917037 4.977927 6.368848 7.020194 6.121131 5.574083 4.258918 5.459711 2.466627 0.000000 8.142921 7.714540 6.318537 6.345693 6.664407 7.985204 8.544476 7.858727 7.861984 7.083998 6.560370 5.719072 5.364578 3.896905 3.406053 2.158348 1.085717 2.157878 3.403392 8.647205 10.006520 7.276737 5.547999 7.956635 8.705766 8.716311 9.551620 7.649234 8.917066 6.285530 7.843372 6.857770 6.187210 5.770261 4.739655 5.896333 4.296178 2.487507 0.000000 7.061043 6.936733 5.765478 6.230798 6.380724 7.370363 7.844828 7.411882 7.858942 7.236137 5.993168 5.191528 4.614790 3.414272 3.882083 3.404915 2.158723 1.085700 2.151036 8.086814 9.303026 7.287138 5.802133 7.058140 8.251086 7.714936 8.928770 7.864691 8.919563 6.750555 8.084713 5.914728 5.903496 4.808447 4.555830 4.798440 4.965864 4.303918 2.488564 0.000000 4.681130 4.729432 3.832810 4.718171 4.986800 5.659571 6.363078 6.372267 6.961709 6.220430 5.139115 4.042452 2.651146 2.158066 3.405720 3.877244 3.404188 2.154694 1.086328 5.979986 7.060402 5.735184 4.680089 5.092277 6.497827 6.151636 7.422934 7.307826 7.903900 6.058381 6.934963 4.997954 5.506161 3.266122 3.819939 2.555381 4.305884 4.962546 4.301266 2.477574 0.000000 2.678520 2.680035 4.063138 4.651835 4.992361 4.048061 5.186870 6.475572 6.765497 6.048973 6.777292 5.927828 5.053631 6.483875 7.258013 8.621771 9.254457 8.674077 7.323817 2.092185 1.092285 4.324896 5.692424 3.417369 3.655220 5.269517 5.309559 7.820726 6.772108 6.832034 5.750721 6.930213 7.788388 5.495694 6.664343 4.952270 6.958101 9.307931 10.329913 9.390331 7.057573 0.000000 2.656422 2.671021 4.052279 4.760536 5.591158 5.063466 6.441415 7.555581 7.612553 6.587389 7.714652 6.597415 4.934622 6.349957 6.951357 8.345909 9.126123 8.685366 7.354852 2.091599 1.091921 4.307877 5.634985 4.514597 4.599214 6.666760 6.648733 8.602063 7.688103 7.178862 6.172271 8.001699 8.630252 6.199624 7.103178 4.784588 6.490614 8.936597 10.203388 9.493407 7.225637 1.787448 0.000000 3.722303 3.245118 4.384962 4.547672 5.082373 4.352143 5.601102 6.749376 6.652683 5.779908 7.228397 6.337940 5.576136 6.906175 7.360363 8.727370 9.589232 9.257975 7.986829 2.027293 1.089334 3.835280 5.489151 4.125850 3.580998 6.007385 5.556102 7.680019 6.508780 6.526001 5.182993 7.627502 8.132895 6.179949 6.946885 5.721796 6.814007 9.232351 10.642541 10.106501 7.949668 1.793567 1.792175 0.000000 0.3636733 0.2607666 0.1775227 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= 510 510 510 510 510 MxSgAt= 44 MxSgA2= 44. 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. NBasis= 514 RedAO= T EigKep= 2.20D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 7.03D-07 NBFU= 513 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= 511 511 511 512 512 MxSgAt= 44 MxSgA2= 44. 1 6.72195522e+00 -8.23810480e-01 -8.56584780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 6 6 6 7 6 6 7 6 6 6 6 6 6 6 6 6 6 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001879895 0.002907532 -0.002785897 -0.006991703 -0.007289382 0.005262692 0.003622459 0.004642850 -0.009427134 -0.007589624 -0.004700960 0.003362221 -0.002200447 -0.001078601 0.002317749 0.008125271 -0.011599429 -0.006074078 -0.003374958 0.000469272 -0.000722794 -0.000343890 0.000345357 0.000670516 0.001190296 -0.003553050 0.000528643 0.010655065 0.008357557 0.003416290 0.000902221 0.001828393 0.002494379 -0.007009374 0.005968777 -0.008666357 0.002213541 0.001359293 0.010274400 -0.001383414 -0.000639460 -0.005762534 0.002359378 0.000790519 0.004058602 -0.000863359 -0.000350085 -0.000451016 0.000327705 0.000166458 -0.000063598 -0.000457426 -0.000113138 -0.000773682 -0.000640172 -0.000432252 0.004550487 0.014023776 0.009573440 0.006368362 -0.010674598 -0.005317959 -0.012438727 0.000568659 0.000675843 -0.000123707 0.001925278 -0.000608288 0.000221820 -0.005002934 0.005346039 0.000506570 -0.000676796 0.002724011 0.001062909 0.000754117 -0.000330044 0.000095010 0.001369379 0.000812913 0.001359512 -0.001983897 0.001115815 -0.000394812 -0.000083716 0.000950144 0.000478447 -0.001595621 -0.000839241 -0.000756792 -0.002447291 -0.002450633 -0.001932564 -0.000072527 -0.002370788 -0.000284664 -0.000725744 -0.000765988 -0.000369795 -0.001465122 -0.004684986 0.000411487 0.003006320 -0.001753563 0.002607416 0.000146405 -0.000028071 -0.001406274 -0.000824436 -0.000773201 -0.000690477 0.000133262 0.000046635 -0.000038448 0.000067796 0.000002991 -0.000101787 -0.000038371 -0.000032280 0.000078887 0.000277521 0.000136153 -0.000816692 0.001477571 -0.000214630 0.001401963 0.000824467 0.001417164 0.001312891 0.000595039 0.000288874 0.001240577 0.014023776 0.003881898 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -921.598720691495 -921.598722058147 -0.000001366652 -921.598722061030 -0.000000002883 -921.598722078052 -0.000000017022 -921.598722078393 -0.000000000342 -921.598722078539 -0.000000000146 -921.598722078622 -0.000000000083 -921.598722078552 0.000000000070 -921.598722078447 0.000000000105 -921.598722078 9 9.127794664726e+02 -5.649991461860e+03 2.049013863928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 807870 IEndB= 807870 NGot= 4026531840 MDV= 4025992905 LenX= 4025992905 LenY= 4025728195 Requested convergence on RMS density matrix=1.00D-08 within 64 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 /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT251699.600S 2024-11-27T18:42:32.000 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 O C C C N C C N C C C C C C C C C C C O C H H H H H H H H H H H H H H H H H H H H H H H -0.514538 0.326780 0.238942 -1.373221 -0.329348 0.078139 -0.312515 -0.222030 -0.400153 0.175947 -0.359719 0.093963 0.151688 0.496177 0.028014 -0.756608 -0.053840 -0.083618 0.016882 -0.350950 -0.184504 0.225085 0.217525 0.216836 0.210655 0.179765 0.184514 0.186825 0.182244 0.220513 0.211836 0.184413 0.180549 0.218441 0.213420 0.173220 0.144667 0.161178 0.163168 0.163577 0.164952 0.178672 0.181746 0.170714 1.00000 -10.26742 -10.25779 -10.25702 -10.25489 -10.25119 -10.24181 -10.24099 -10.23761 -10.23754 -10.23708 -10.22917 -10.21689 -10.21572 -10.21367 -10.21305 -10.21249 -1.12980 -1.04633 -1.03965 -0.95355 -0.88676 -0.84862 -0.80583 -0.80447 -0.78790 -0.76863 -0.75198 -0.73735 -0.68809 -0.68665 -0.67878 -0.65218 -0.62799 -0.60471 -0.57154 -0.56260 -0.55612 -0.55463 -0.55214 -0.53359 -0.51959 -0.50451 -0.49856 -0.48177 -0.47662 -0.47031 -0.45982 -0.45224 -0.45008 -0.44891 -0.44577 -0.44304 -0.43914 -0.43810 -0.42940 -0.42041 -0.41707 -0.40838 -0.40696 -0.38792 -0.37815 -0.36620 -0.36498 -0.36368 -0.36290 -0.36120 -0.32909 -0.31988 -0.30206 -0.27726 -0.26354 -0.25427 -0.08976 -0.03443 -0.02280 -0.01359 -0.00194 -0.00005 0.00326 0.00938 0.01513 0.01549 0.02119 0.02536 0.02647 0.03029 0.03263 0.03667 0.03850 0.04749 0.04829 0.04992 0.05432 0.06180 0.06604 0.07153 0.07654 0.07904 0.08393 0.08495 0.09115 0.09592 0.09771 0.09981 0.10230 0.10615 0.10733 0.10856 0.11359 0.11733 0.12382 0.12655 0.12784 0.12963 0.13420 0.13796 0.14025 0.14272 0.14401 0.14745 0.15172 0.15523 0.15981 0.16410 0.16551 0.16703 0.16896 0.17124 0.17534 0.17652 0.17837 0.18521 0.18841 0.19200 0.19451 0.19928 0.20166 0.20350 0.20794 0.21123 0.21332 0.21582 0.22097 0.22273 0.22598 0.22716 0.22806 0.23376 0.23529 0.23926 0.24057 0.24344 0.24757 0.25080 0.25221 0.25851 0.26039 0.26356 0.26733 0.26797 0.26957 0.27242 0.27422 0.27978 0.28372 0.28652 0.28897 0.29206 0.29534 0.29682 0.30243 0.30777 0.30840 0.31540 0.32104 0.32437 0.32777 0.33239 0.33379 0.33484 0.33882 0.34037 0.34797 0.35431 0.36158 0.36722 0.36970 0.37095 0.37288 0.38781 0.39227 0.40055 0.40236 0.40695 0.42113 0.42789 0.43757 0.44526 0.45417 0.47092 0.47712 0.49688 0.53315 0.53517 0.56329 0.59924 0.63076 0.64182 0.64981 0.65388 0.65789 0.66474 0.66758 0.67913 0.68773 0.69193 0.70427 0.70885 0.71634 0.72223 0.72639 0.72969 0.74106 0.74517 0.75014 0.75385 0.75965 0.76774 0.77574 0.78387 0.78828 0.79686 0.80548 0.80768 0.81208 0.83057 0.83471 0.84136 0.84921 0.87119 0.87617 0.88108 0.88340 0.89990 0.90376 0.91009 0.91231 0.91607 0.92097 0.92721 0.93388 0.94415 0.94469 0.95304 0.96413 0.97171 0.97751 0.97997 0.98502 0.98986 0.99359 1.00347 1.00970 1.01806 1.02860 1.04829 1.05975 1.06899 1.08159 1.08677 1.09609 1.10394 1.10940 1.11528 1.12442 1.13199 1.13900 1.15914 1.16044 1.17250 1.17520 1.19232 1.20345 1.21526 1.22190 1.23209 1.23485 1.24662 1.25831 1.26902 1.28075 1.28417 1.29586 1.30847 1.32820 1.34069 1.34885 1.35148 1.35452 1.37312 1.38867 1.39427 1.39590 1.40178 1.41424 1.41875 1.42220 1.43652 1.44221 1.45156 1.45904 1.47441 1.48277 1.49214 1.50529 1.52632 1.53789 1.54438 1.56470 1.58277 1.61200 1.62746 1.65740 1.69567 1.70577 1.72106 1.73503 1.74530 1.75918 1.76837 1.78318 1.79088 1.80108 1.80799 1.81976 1.82367 1.84109 1.85200 1.85554 1.86104 1.87753 1.88351 1.88867 1.90441 1.90958 1.91506 1.92063 1.92500 1.94330 1.95110 1.95366 1.96167 1.96907 1.97866 1.98316 1.98624 1.99464 2.00354 2.01475 2.01649 2.01711 2.01968 2.02317 2.03781 2.04686 2.05448 2.05896 2.06875 2.07118 2.08018 2.08806 2.10101 2.12279 2.12651 2.14841 2.16841 2.19016 2.20433 2.21782 2.22530 2.25431 2.26122 2.26940 2.27558 2.27945 2.28712 2.30278 2.32596 2.34699 2.36773 2.37756 2.38429 2.39165 2.39844 2.40236 2.40738 2.42635 2.43121 2.43334 2.43897 2.44670 2.45941 2.46038 2.46917 2.48169 2.48909 2.49694 2.50455 2.51528 2.52268 2.53470 2.54494 2.54757 2.55502 2.55942 2.56488 2.57700 2.58397 2.59158 2.59629 2.60968 2.61327 2.62663 2.63181 2.64481 2.65129 2.65454 2.68171 2.69076 2.69680 2.71587 2.72517 2.73069 2.74931 2.75747 2.76811 2.77484 2.78200 2.80303 2.81039 2.82476 2.83255 2.83801 2.84473 2.85647 2.86695 2.88031 2.90182 2.91822 2.92804 2.97524 3.00391 3.00828 3.02545 3.04805 3.06575 3.09240 3.09928 3.10389 3.13959 3.18084 3.21201 3.22993 3.26112 3.26691 3.27642 3.28491 3.29757 3.30127 3.32517 3.37649 3.38892 3.39347 3.41599 3.42385 3.43121 3.43400 3.46382 3.46950 3.48248 3.51310 3.52478 3.53778 3.55796 3.57477 3.58466 3.88461 4.12006 4.30721 4.32643 4.33823 4.39435 4.44203 4.48361 4.48855 4.51328 4.51761 4.53287 4.61163 4.63133 4.65478 4.67202 4.73321 4.75678 4.85812 4.90399 4.91196 4.92567 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 O C C C N C C N C C C C C C C C C C C O C H H H H H H H H H H H H H H H H H H H H H H H -0.489652 0.541490 -0.419646 -0.277745 -0.470622 -0.029112 -0.292619 -0.223565 -0.371643 0.056966 -0.404270 -0.162162 0.139760 0.438098 -0.209248 -0.125634 -0.151525 -0.060900 -0.349064 -0.263834 -0.153286 0.216486 0.187480 0.206096 0.212953 0.179746 0.183132 0.181959 0.179161 0.209668 0.208815 0.182534 0.179990 0.219277 0.218775 0.190273 0.155018 0.161049 0.161633 0.161609 0.154732 0.176311 0.180249 0.171272 1.00000 6.76580500e+00 -1.70679930e+00 -6.42584036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.1970 -4.3383 -1.6333 17.8108 -62.0151 -110.1079 -93.5733 -24.0331 -6.2485 14.0423 26.5504 -21.5425 -5.0079 -24.0331 -6.2485 14.0423 -558.4572 333.5076 -79.3681 -237.2215 62.2796 -40.3096 -200.8973 94.5603 -63.3944 25.9000 -4332.4107 -2766.3657 -3962.9705 92.4604 71.0658 224.8123 93.2764 275.7931 98.5419 -1395.3042 -1452.4551 -1088.6698 10.1993 48.8907 -12.9255 0 -921.5987221 2.859E-9 4.438E-6 19.7395462,-16.0162849,-3.7232612,-17.8680164,-4.6456066,10.440111 C01 [X(C17H23N2O2)] 2.4969216 0.3922159 -0.9162694 0.000004351 -0.000003870 -0.000004330 0.000005721 -0.000008925 0.000000907 0.000003459 -0.000005659 -0.000007624 -0.000001430 0.000003064 0.000010847 0.000004242 0.000007184 -0.000000893 0.000007180 -0.000007034 -0.000002781 0.000005649 0.000008234 0.000005879 -0.000007227 0.000000484 -0.000000393 0.000000115 0.000003889 0.000005044 -0.000003569 0.000002116 0.000004896 0.000001714 0.000004199 -0.000002838 -0.000006014 -0.000008174 0.000004265 -0.000000287 -0.000007614 -0.000001429 -0.000006430 0.000006902 -0.000002398 -0.000000445 -0.000001930 0.000001872 -0.000005529 -0.000001927 -0.000000946 -0.000006795 -0.000002006 0.000000187 -0.000007497 -0.000002856 -0.000001702 -0.000003107 -0.000004039 -0.000002241 0.000006994 0.000001388 -0.000003076 0.000006367 -0.000005782 -0.000000957 0.000003571 0.000002982 0.000003811 0.000000848 0.000000664 0.000000758 0.000000235 0.000002024 -0.000000059 0.000006144 0.000003743 0.000000533 -0.000000028 -0.000000044 -0.000000487 0.000002672 0.000001694 0.000001431 -0.000002802 0.000006818 0.000005167 0.000001818 0.000005041 0.000004004 -0.000002065 0.000004056 0.000002726 0.000002264 0.000005806 0.000000978 -0.000005207 0.000000167 0.000001677 -0.000005073 0.000002282 0.000001811 -0.000001325 0.000000379 -0.000004347 -0.000000318 0.000001972 -0.000000098 0.000001661 -0.000002766 -0.000001725 -0.000001709 -0.000000825 -0.000002089 -0.000005496 0.000001172 0.000001343 -0.000010520 -0.000000452 -0.000000489 -0.000009533 -0.000004159 -0.000002917 -0.000004749 -0.000004843 -0.000003958 0.000011396 -0.000001205 -0.000003942 0.000009860 -0.000001725 -0.000004723 0.000010895 -0.000000427 -0.000001695 264.1940999999999 AuxInfo=1/0/N:21,17,16,18,15,19,7,9,11,6,10,12,13,4,14,3,2,8,5,1,20/E:(3,4)(5,6)(7,8,9)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1/rA:44nO1C3C3CN4CCNCCCCC3C3C3C3C3C3C3OCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s8;s5s11;s3;s13;s14;s15;s16;s17;s14s18;s2;s20;s4;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:-.5033,-3.0996,-1.1084;.7116,-3.0557,-1.0062;1.4528,-2.3786,.1029;2.9355,-2.1531,-.0352;3.3133,-.8419,-.7248;2.8019,-.7725,-2.1479;3.2083,.5986,-2.7546;4.0833,1.3444,-1.8436;5.2517,.5198,-1.5177;4.8292,-.7585,-.7484;3.3496,1.6477,-.6094;2.7827,.3558,.0387;.7144,-2.0215,1.1782;1.1509,-1.4002,2.4357;2.2648,-1.8471,3.1687;2.636,-1.2041,4.3496;1.908,-.1032,4.8121;.7836,.3325,4.1043;.3966,-.3232,2.9358;1.5437,-3.6425,-1.8878;.9212,-4.3349,-2.9939;3.3999,-2.9421,-.6243;3.4279,-2.1039,.9309;1.7203,-.8894,-2.1085;3.2402,-1.6182,-2.6769;2.319,1.202,-2.9503;3.732,.4421,-3.7002;5.9417,1.1067,-.9076;5.7577,.2537,-2.4485;5.1487,-.7434,.2944;5.1902,-1.6715,-1.2222;2.5315,2.3322,-.8434;4.0303,2.1493,.0819;1.6965,.3077,-.0191;3.0937,.2339,1.0759;-.3577,-2.187,1.0892;2.8147,-2.7231,2.8414;3.4887,-1.5686,4.9143;2.2032,.3993,5.7282;.2017,1.1737,4.4683;-.4847,.007,2.3932;.3346,-3.6368,-3.5952;.2784,-5.1364,-2.6241;1.7447,-4.745,-3.5772; Gaussian 09 GINC-G2NODEN12 G23BLIMBURG adduct 1, positively charged ES64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(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 0 264.1940999999999 AuxInfo=1/0/N:21,17,16,18,15,19,7,9,11,6,10,12,13,4,14,3,2,8,5,1,20/E:(3,4)(5,6)(7,8,9)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1/rA:44nO1C3C3CN4CCNCCCCC3C3C3C3C3C3C3OCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s8;s5s11;s3;s13;s14;s15;s16;s17;s14s18;s2;s20;s4;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;s19;s21;s21;s21;/rC:-.5033,-3.0996,-1.1084;.7116,-3.0557,-1.0062;1.4528,-2.3786,.1029;2.9355,-2.1531,-.0352;3.3133,-.8419,-.7248;2.8019,-.7725,-2.1479;3.2083,.5986,-2.7546;4.0833,1.3444,-1.8436;5.2517,.5198,-1.5177;4.8292,-.7585,-.7484;3.3496,1.6477,-.6094;2.7827,.3558,.0387;.7144,-2.0215,1.1782;1.1509,-1.4002,2.4357;2.2648,-1.8471,3.1687;2.636,-1.2041,4.3496;1.908,-.1032,4.8121;.7836,.3325,4.1043;.3966,-.3232,2.9358;1.5437,-3.6425,-1.8878;.9212,-4.3349,-2.9939;3.3999,-2.9421,-.6243;3.4279,-2.1039,.9309;1.7203,-.8894,-2.1085;3.2402,-1.6182,-2.6769;2.319,1.202,-2.9503;3.732,.4421,-3.7002;5.9417,1.1067,-.9076;5.7577,.2537,-2.4485;5.1487,-.7434,.2944;5.1902,-1.6715,-1.2222;2.5315,2.3322,-.8434;4.0303,2.1493,.0819;1.6965,.3077,-.0191;3.0937,.2339,1.0759;-.3577,-2.187,1.0892;2.8147,-2.7231,2.8414;3.4887,-1.5686,4.9143;2.2032,.3993,5.7282;.2017,1.1737,4.4683;-.4847,.007,2.3932;.3346,-3.6368,-3.5952;.2784,-5.1364,-2.6241;1.7447,-4.745,-3.5772; adduct 1, positively charged Redundant internal coordinates found in file. 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 16 12 12 12 14 12 12 14 12 12 12 12 12 12 12 12 12 12 12 16 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3302175.1.iqtc04.q/Gau-30021.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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 2 3 20 4 13 5 22 23 6 10 12 7 24 25 8 26 27 9 11 10 28 29 30 31 12 32 33 34 35 14 36 15 19 16 37 17 38 18 39 19 40 41 21 42 43 44 1.22 1.496 1.3468 1.5061 1.3525 1.5289 1.0887 1.0855 1.5137 1.5183 1.5162 1.5535 1.0886 1.0896 1.4669 1.0923 1.0922 1.4668 1.4674 1.5506 1.0921 1.0924 1.0908 1.0901 1.5527 1.0921 1.0922 1.0887 1.0896 1.4689 1.0884 1.4063 1.4068 1.395 1.0849 1.3985 1.0858 1.3982 1.0857 1.3947 1.0857 1.0863 1.4458 1.0923 1.0919 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 4 3 3 3 5 5 22 4 4 4 6 6 10 5 5 5 7 7 24 6 6 6 8 8 26 7 7 9 8 8 8 10 10 28 5 5 5 9 9 30 8 8 8 12 12 32 5 5 5 11 11 34 3 3 14 13 13 15 14 14 16 15 15 17 16 16 18 17 17 19 14 14 18 2 20 20 20 42 42 43 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 21 21 21 3 20 20 4 13 13 5 22 23 22 23 23 6 10 12 10 12 12 7 24 25 24 25 25 8 26 27 26 27 27 9 11 11 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 36 36 15 19 19 16 37 37 17 38 38 18 39 39 19 40 40 18 41 41 21 42 43 44 43 44 44 124.8744 123.0053 112.1124 119.1783 116.0096 124.8097 114.398 111.1624 111.8236 105.7877 104.5089 108.7174 112.3232 107.5079 111.3325 108.6745 108.5982 108.293 108.6185 107.2662 106.5538 111.6452 112.9667 109.5003 111.2338 110.1534 109.7035 108.424 108.9359 108.3256 109.1087 109.2221 109.1237 110.8904 108.9859 108.4603 109.7579 110.3712 108.3165 108.9688 106.1619 106.9434 112.5223 112.618 109.2725 111.1999 108.9035 108.4035 109.717 110.2106 108.3418 108.6177 106.7108 106.9217 112.2639 112.7205 109.287 129.0565 115.6314 115.2793 123.1715 117.9541 118.8628 120.3643 120.0565 119.5231 120.2878 119.635 120.0748 119.7663 120.1209 120.1016 120.0551 120.1826 119.7579 120.5926 119.3464 120.0527 116.3223 110.262 110.237 105.3331 109.8402 110.5964 110.4957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 1 1 20 20 1 3 2 2 2 13 13 13 2 2 4 4 3 3 3 22 22 22 23 23 23 4 4 4 10 10 10 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 10 10 10 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 7 7 7 11 11 11 7 7 7 9 9 9 8 8 8 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 3 3 36 36 13 13 19 19 13 13 15 15 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 20 20 4 4 4 4 4 4 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 13 4 13 21 21 5 22 23 5 22 23 14 36 14 36 6 10 12 6 10 12 6 10 12 7 24 25 7 24 25 7 24 25 9 30 31 9 30 31 9 30 31 11 34 35 11 34 35 11 34 35 8 26 27 8 26 27 8 26 27 9 11 9 11 9 11 10 28 29 10 28 29 12 32 33 12 32 33 5 30 31 5 30 31 5 30 31 5 34 35 5 34 35 5 34 35 15 19 15 19 16 37 16 37 18 41 18 41 17 38 17 38 18 39 18 39 19 40 19 40 14 41 14 41 42 43 44 -167.494 13.0432 13.5049 -165.9579 0.4882 179.511 88.1879 -31.5442 -153.2592 -92.4002 147.8677 26.1527 177.1637 -5.0369 -2.265 175.5344 -61.9263 178.5706 60.1118 60.7707 -58.7323 -177.1912 175.4561 55.9531 -62.5058 178.9246 58.1068 -59.0911 -62.2553 176.9269 59.729 55.3455 -65.4723 177.3297 176.626 -61.9534 54.6316 54.8208 176.2414 -67.1736 -62.9739 58.4467 175.0318 172.9204 -65.8437 51.0162 -62.9093 58.3265 175.1864 54.9341 176.17 -66.9702 6.4639 -113.7866 127.0576 124.5409 4.2905 -114.8653 -111.5254 128.2241 9.0683 55.9521 -63.2558 177.2196 58.0117 -65.0927 175.6994 -63.7609 175.3109 57.5859 55.5081 -65.42 176.8549 55.3416 -65.6771 176.6455 -63.857 175.1243 57.4468 7.0205 -110.442 125.5127 127.4915 10.029 -114.0163 -113.1956 129.3419 5.2966 6.8482 -110.9125 125.145 127.3884 9.6277 -114.3148 -113.3924 128.8469 4.9044 -46.5881 134.6643 135.6061 -43.1415 179.313 -3.4221 -1.9501 175.3147 -178.1152 0.8351 3.0817 -177.9679 -0.3788 179.0514 -177.6582 1.772 1.6176 -179.6014 -177.8101 0.9709 -0.4918 178.7376 -179.273 -0.0436 -1.8789 179.1781 178.8884 -0.0546 61.3242 -60.121 -179.3322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00062 0.00211 0.00348 0.00429 0.00479 0.00541 0.00733 0.01053 0.01299 0.01607 0.01739 0.01771 0.01971 0.02270 0.02355 0.02403 0.02464 0.02565 0.02601 0.02644 0.02809 0.02828 0.03328 0.03700 0.03898 0.03915 0.03991 0.04144 0.04288 0.04349 0.04497 0.04606 0.04716 0.04880 0.04914 0.05105 0.05926 0.06523 0.06957 0.06989 0.07022 0.07287 0.07611 0.07955 0.08089 0.08121 0.08166 0.08351 0.08356 0.08744 0.09002 0.09401 0.10504 0.10711 0.10775 0.10886 0.11343 0.11544 0.11889 0.11981 0.12201 0.12636 0.12714 0.12753 0.14713 0.16981 0.18413 0.18754 0.18937 0.19395 0.19467 0.19624 0.20641 0.21833 0.21974 0.22491 0.22619 0.23093 0.23347 0.23897 0.24130 0.24873 0.26956 0.27280 0.28316 0.28401 0.28467 0.28693 0.31963 0.32036 0.32677 0.34003 0.34099 0.34145 0.34176 0.34408 0.34467 0.34678 0.34837 0.34882 0.34969 0.35068 0.35119 0.35193 0.35251 0.35362 0.35457 0.35612 0.35920 0.36062 0.36108 0.36159 0.36242 0.36335 0.36601 0.37705 0.41292 0.41832 0.43345 0.46049 0.46307 0.46576 0.50522 0.51068 0.65611 0.82870 Angle between quadratic step and forces= 75.71 degrees. 1 2 0.00046130 0.00000027 0.00000025 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 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 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 2.30548 2.82695 2.54505 2.84619 2.55581 2.88917 2.05725 2.05126 2.86056 2.86920 2.86526 2.93561 2.05720 2.05900 2.77201 2.06408 2.06393 2.77188 2.77303 2.93021 2.06377 2.06428 2.06133 2.06002 2.93409 2.06370 2.06397 2.05740 2.05909 2.77589 2.05674 2.65756 2.65852 2.63610 2.05010 2.64276 2.05186 2.64221 2.05171 2.63555 2.05168 2.05286 2.73217 2.06412 2.06343 2.05854 2.17947 2.14685 1.95673 2.08005 2.02475 2.17834 1.99662 1.94015 1.95169 1.84634 1.82403 1.89748 1.96041 1.87637 1.94312 1.89673 1.89540 1.89007 1.89575 1.87215 1.85971 1.94858 1.97164 1.91114 1.94140 1.92254 1.91469 1.89236 1.90129 1.89064 1.90431 1.90628 1.90457 1.93540 1.90216 1.89299 1.91564 1.92634 1.89048 1.90186 1.85287 1.86651 1.96389 1.96555 1.90717 1.94080 1.90073 1.89200 1.91492 1.92354 1.89092 1.89574 1.86245 1.86614 1.95938 1.96734 1.90742 2.25246 2.01815 2.01200 2.14975 2.05869 2.07455 2.10075 2.09538 2.08607 2.09942 2.08802 2.09570 2.09032 2.09651 2.09617 2.09536 2.09758 2.09017 2.10474 2.08299 2.09531 2.03021 1.92443 1.92400 1.83841 1.91707 1.93027 1.92851 -2.92332 0.22765 0.23570 -2.89651 0.00852 3.13306 1.53917 -0.55055 -2.67488 -1.61269 2.58078 0.45645 3.09209 -0.08791 -0.03953 3.06365 -1.08082 3.11664 1.04915 1.06065 -1.02507 -3.09257 3.06229 0.97657 -1.09093 3.12282 1.01416 -1.03133 -1.08656 3.08796 1.04247 0.96596 -1.14271 3.09499 3.08270 -1.08129 0.95350 0.95680 3.07599 -1.17240 -1.09910 1.02009 3.05488 3.01803 -1.14919 0.89040 -1.09798 1.01799 3.05758 0.95878 3.07475 -1.16885 0.11282 -1.98595 2.21757 2.17365 0.07488 -2.00478 -1.94649 2.23793 0.15827 0.97655 -1.10402 3.09307 1.01250 -1.13608 3.06653 -1.11284 3.05975 1.00506 0.96880 -1.14180 3.08670 0.96589 -1.14628 3.08304 -1.11452 3.05649 1.00264 0.12253 -1.92758 2.19061 2.22515 0.17504 -1.98996 -1.97564 2.25744 0.09244 0.11952 -1.93579 2.18419 2.22335 0.16804 -1.99517 -1.97907 2.24880 0.08560 -0.81312 2.35034 2.36677 -0.75296 3.12960 -0.05973 -0.03404 3.05982 -3.10870 0.01458 0.05379 -3.10613 -0.00661 3.12504 -3.10072 0.03093 0.02823 -3.13464 -3.10337 0.01695 -0.00858 3.11956 -3.12890 -0.00076 -0.03279 3.12725 3.12219 -0.00095 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0.00018 0.00018 0.00021 0.00020 0.00020 0.00013 0.00013 0.00012 0.00010 0.00011 0.00010 -0.00031 -0.00034 -0.00035 -0.00033 -0.00036 -0.00037 -0.00032 -0.00035 -0.00036 -0.00021 -0.00020 -0.00022 -0.00020 -0.00019 -0.00022 -0.00021 -0.00020 -0.00022 -0.00031 -0.00022 -0.00036 -0.00027 0.00010 0.00012 0.00001 0.00003 -0.00010 -0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00102 0.00099 0.00094 2.30547 2.82695 2.54505 2.84618 2.55581 2.88922 2.05725 2.05126 2.86057 2.86917 2.86525 2.93564 2.05721 2.05899 2.77197 2.06408 2.06393 2.77188 2.77301 2.93022 2.06377 2.06428 2.06133 2.06002 2.93411 2.06370 2.06397 2.05740 2.05909 2.77591 2.05673 2.65757 2.65850 2.63610 2.05011 2.64277 2.05186 2.64221 2.05171 2.63555 2.05168 2.05286 2.73218 2.06413 2.06341 2.05854 2.17946 2.14687 1.95672 2.08006 2.02479 2.17829 1.99661 1.94016 1.95170 1.84635 1.82402 1.89747 1.96045 1.87636 1.94306 1.89670 1.89541 1.89010 1.89574 1.87214 1.85974 1.94854 1.97162 1.91120 1.94141 1.92252 1.91468 1.89237 1.90129 1.89064 1.90433 1.90630 1.90455 1.93541 1.90213 1.89300 1.91565 1.92632 1.89049 1.90187 1.85289 1.86650 1.96389 1.96551 1.90719 1.94080 1.90073 1.89200 1.91492 1.92353 1.89092 1.89575 1.86246 1.86612 1.95935 1.96733 1.90746 2.25239 2.01820 2.01203 2.14965 2.05877 2.07456 2.10076 2.09535 2.08611 2.09941 2.08803 2.09570 2.09032 2.09651 2.09616 2.09536 2.09758 2.09016 2.10473 2.08300 2.09532 2.03024 1.92436 1.92407 1.83840 1.91710 1.93023 1.92854 -2.92287 0.22797 0.23606 -2.89628 0.00888 3.13350 1.53891 -0.55081 -2.67515 -1.61281 2.58066 0.45632 3.09210 -0.08785 -0.03965 3.06358 -1.08061 3.11686 1.04936 1.06086 -1.02485 -3.09235 3.06250 0.97678 -1.09072 3.12290 1.01429 -1.03127 -1.08648 3.08809 1.04253 0.96607 -1.14254 3.09508 3.08295 -1.08103 0.95380 0.95701 3.07622 -1.17214 -1.09891 1.02030 3.05513 3.01812 -1.14912 0.89051 -1.09786 1.01808 3.05771 0.95889 3.07483 -1.16872 0.11261 -1.98617 2.21737 2.17340 0.07462 -2.00502 -1.94670 2.23770 0.15806 0.97666 -1.10391 3.09318 1.01261 -1.13596 3.06665 -1.11265 3.05993 1.00524 0.96901 -1.14159 3.08690 0.96602 -1.14615 3.08317 -1.11441 3.05660 1.00273 0.12222 -1.92792 2.19026 2.22482 0.17467 -1.99033 -1.97596 2.25709 0.09208 0.11932 -1.93599 2.18397 2.22314 0.16784 -1.99539 -1.97928 2.24860 0.08538 -0.81343 2.35011 2.36641 -0.75323 3.12970 -0.05961 -0.03403 3.05985 -3.10880 0.01449 0.05377 -3.10612 -0.00661 3.12504 -3.10073 0.03091 0.02822 -3.13464 -3.10339 0.01694 -0.00857 3.11957 -3.12890 -0.00076 -0.03279 3.12723 3.12220 -0.00096 1.07133 -1.04832 -3.12900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.003450 0.000461 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.118727e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0979152030 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.220006 0.000000 2.411097 1.495958 0.000000 3.724671 2.589069 1.506141 0.000000 4.451006 3.427728 2.551142 1.528884 0.000000 4.173767 3.299370 3.076605 2.527257 1.513745 0.000000 5.492078 4.758637 4.484522 3.878306 2.491223 1.553460 0.000000 6.428556 5.606266 4.956686 4.101170 2.573743 2.493109 1.466882 0.000000 6.810901 5.801618 5.045700 3.834939 2.498033 2.840583 2.389984 1.466815 0.000000 5.834887 4.722079 3.840522 2.457528 1.518313 2.463436 2.914440 2.485548 1.550599 0.000000 6.134469 5.407329 4.507415 3.866170 2.492555 2.919617 2.392164 1.467426 2.390649 2.828152 0.000000 4.904440 4.125475 3.041299 2.514562 1.516229 2.460564 2.835997 2.492371 2.923274 2.459550 1.552651 0.000000 2.806082 2.416932 1.352476 2.534429 3.430434 4.120769 5.343417 5.640037 5.857814 4.715823 4.858360 3.350793 0.000000 4.264450 3.844561 2.547658 3.139637 3.870031 4.912145 5.930275 5.868928 6.011078 4.907206 4.837116 3.389986 1.468937 0.000000 5.246433 4.615509 3.215759 3.287645 4.155654 5.450598 6.477468 6.214137 6.040387 4.806776 5.259775 3.862344 2.529053 1.406323 0.000000 6.575630 5.984728 4.562296 4.496388 5.132284 6.513937 7.351739 6.851681 6.651288 5.567698 5.764962 4.586808 3.797167 2.430433 1.394965 0.000000 7.060195 6.633395 5.249925 5.362322 5.760052 7.048969 7.709641 7.150188 7.185725 6.315239 5.876818 4.874512 4.278987 2.811193 2.422704 1.398491 0.000000 6.372505 6.132123 4.879480 5.286253 5.576676 6.662140 7.279773 6.876713 7.183737 6.411402 5.525748 4.530562 3.756054 2.433389 2.796408 2.419144 1.398196 0.000000 4.987460 4.806863 3.655952 4.315322 4.709262 5.641929 6.413801 6.262215 6.642080 5.780274 5.017379 3.814166 2.464626 1.406827 2.422180 2.791020 2.419367 1.394673 0.000000 2.256605 1.346783 2.359767 2.754554 3.511093 3.144507 4.637854 5.596490 5.586734 4.517756 5.734327 4.607912 3.565963 4.886200 5.413995 6.785614 7.586058 7.230754 5.966683 0.000000 2.666442 2.372972 3.701295 4.191830 4.803363 4.116287 5.443157 6.601243 6.670917 5.753700 6.882956 5.887638 4.775070 6.176221 6.780226 8.165154 8.933912 8.496355 7.178492 1.445800 0.000000 3.936229 2.717611 2.153486 1.088651 2.104361 2.717694 4.136591 4.508578 4.026412 2.612708 4.590095 3.419964 3.362827 4.098663 4.107816 5.323947 6.311857 6.318807 5.343507 2.352098 3.701165 0.000000 4.539243 3.469366 2.159227 1.085479 2.085018 3.412236 4.575490 4.474164 4.025645 2.567851 4.056335 2.694896 2.726054 2.818632 2.535076 3.622834 4.623536 4.795743 4.047237 3.723220 5.163770 1.766876 0.000000 3.290817 2.631607 2.679443 2.715153 2.110630 1.088624 2.201345 3.262487 3.847897 3.395924 3.367385 2.699976 3.618878 4.608189 5.390983 6.530352 6.967680 6.400782 5.245802 2.767575 3.646068 3.039271 3.691757 0.000000 4.320673 3.354278 3.391158 2.712395 2.102010 1.089577 2.218405 3.190923 3.156122 2.642503 3.866843 3.388235 4.626470 5.527319 5.930789 7.064587 7.755932 7.471564 6.423827 2.756567 3.585921 2.447669 3.645135 1.778812 0.000000 5.464617 4.948883 4.784641 4.487082 3.180997 2.185289 1.092264 2.087472 3.334442 3.872017 2.596245 3.140910 5.478203 6.094717 6.836824 7.692788 7.882095 7.271974 6.377209 5.019897 5.710795 4.873541 5.217503 2.332618 2.979349 0.000000 6.099116 5.349339 5.254976 4.560856 3.267539 2.179489 1.092183 2.093898 2.660644 3.370201 3.339522 3.858510 6.242981 6.906962 7.387493 8.289231 8.722581 8.343593 7.466442 4.975756 5.587487 4.585215 5.293572 2.890252 2.352463 1.770897 0.000000 7.698815 6.685006 5.772247 4.519310 3.276982 3.863678 3.337872 2.094407 1.092098 2.177598 2.664712 3.382151 6.439056 6.357250 6.233849 6.626186 7.102777 7.233587 6.896766 6.546622 7.692145 4.788885 4.472946 4.821545 4.225337 4.159999 3.622576 0.000000 7.227799 6.204486 5.654294 4.425054 3.185327 3.143322 2.590859 2.087954 1.092369 2.185605 3.335357 3.879125 6.615529 6.914779 6.940223 7.621364 8.225800 8.227236 7.620106 5.766536 6.689156 4.370332 4.733552 4.209922 3.145498 3.602194 2.388719 1.770811 0.000000 6.282133 5.169752 4.046061 2.644636 2.101703 3.387208 3.855264 3.172570 2.211333 1.090811 3.125912 2.621399 4.698744 4.582512 4.218616 4.792823 5.596567 5.892962 5.453147 5.114983 6.448540 2.955772 2.284143 4.189235 3.638166 4.724387 4.401084 2.344453 2.981365 0.000000 5.871011 4.692618 4.027956 2.593175 2.111475 2.714638 3.380813 3.272166 2.211980 1.090114 3.844555 3.390570 5.090974 5.456225 5.279106 6.147218 7.045945 7.197632 6.487411 4.198232 5.334532 2.275344 2.815762 3.665753 2.433429 4.414388 3.568521 2.895144 2.352032 1.778532 0.000000 6.227749 5.689298 4.924466 4.575345 3.271106 3.378430 2.667641 2.093871 3.337587 3.852404 1.092063 2.178859 5.132563 5.156489 5.799511 6.283586 6.189006 5.615457 5.088321 6.145227 7.188056 5.349750 4.861160 3.554931 4.412427 2.400374 3.629753 3.624375 4.160019 4.195711 4.821008 0.000000 7.037219 6.268216 5.210211 4.441043 3.179965 3.875282 3.335621 2.087639 2.589570 3.127798 1.092204 2.185256 5.439971 5.141118 5.349485 5.603860 5.652665 5.479223 5.240466 6.603682 7.821293 5.178648 4.378808 4.400955 4.735956 3.608369 4.160255 2.391596 3.602831 3.108681 4.200560 1.770930 0.000000 4.199519 3.641035 2.700061 2.755085 2.105614 2.630636 3.138996 3.178050 3.863969 3.388531 2.208387 1.088731 2.797007 3.039856 3.889454 4.717366 4.853211 4.223321 3.289281 4.372600 5.568163 3.718654 3.117041 2.408214 3.627067 3.127220 4.208547 4.410153 4.732690 3.622232 4.191711 2.339909 2.974625 0.000000 5.368584 4.564064 3.234837 2.637599 2.109023 3.389730 3.849540 3.276555 3.386083 2.706454 2.214697 1.089624 3.279963 2.879911 3.065516 3.604823 3.934301 3.810190 3.323276 5.119768 6.492779 3.615355 2.366017 3.645326 4.187426 4.212778 4.823037 3.578744 4.418009 2.406028 3.647882 2.898719 2.352518 1.776596 0.000000 2.384100 2.507787 2.070575 3.480026 4.310049 4.739453 5.937254 6.387014 6.751910 5.685163 5.597749 4.175055 1.088378 2.169743 3.364069 4.534119 4.830686 4.091603 2.729954 3.820517 4.787565 4.198263 3.789806 4.028301 5.239417 5.913369 6.824695 7.383631 7.474666 5.747699 6.032215 5.701320 6.250841 3.416369 4.215742 0.000000 5.172243 4.397449 3.077824 2.935028 4.062681 5.357003 6.519507 6.332653 5.954559 4.561182 5.594509 4.163577 2.769439 2.164012 1.084864 2.148101 3.401481 3.880340 3.408255 4.982533 6.342969 3.521540 2.099837 5.390884 5.643818 7.013952 7.324770 6.204839 6.745741 3.981671 4.823014 6.262070 5.730005 4.314865 3.455200 3.663534 0.000000 7.386067 6.706449 5.286884 5.014533 5.688460 7.139998 7.974203 7.382946 6.988550 5.875334 6.393422 5.288950 4.675511 3.411342 2.150065 1.085795 2.157923 3.404073 3.876474 7.372423 8.762638 5.707055 4.019687 7.273842 7.595387 8.419996 8.849389 6.860655 7.917037 4.977927 6.368848 7.020194 6.121131 5.574083 4.258918 5.459711 2.466627 0.000000 8.142921 7.714540 6.318537 6.345693 6.664407 7.985204 8.544476 7.858727 7.861984 7.083998 6.560370 5.719072 5.364578 3.896905 3.406053 2.158348 1.085717 2.157878 3.403392 8.647205 10.006520 7.276737 5.547999 7.956635 8.705766 8.716311 9.551620 7.649234 8.917066 6.285530 7.843372 6.857770 6.187210 5.770261 4.739655 5.896333 4.296178 2.487507 0.000000 7.061043 6.936733 5.765478 6.230798 6.380724 7.370363 7.844828 7.411882 7.858942 7.236137 5.993168 5.191528 4.614790 3.414272 3.882083 3.404915 2.158723 1.085700 2.151036 8.086814 9.303026 7.287138 5.802133 7.058140 8.251086 7.714936 8.928770 7.864691 8.919563 6.750555 8.084713 5.914728 5.903496 4.808447 4.555830 4.798440 4.965864 4.303918 2.488564 0.000000 4.681130 4.729432 3.832810 4.718171 4.986800 5.659571 6.363078 6.372267 6.961709 6.220430 5.139115 4.042452 2.651146 2.158066 3.405720 3.877244 3.404188 2.154694 1.086328 5.979986 7.060402 5.735184 4.680089 5.092277 6.497827 6.151636 7.422934 7.307826 7.903900 6.058381 6.934963 4.997954 5.506161 3.266122 3.819939 2.555381 4.305884 4.962546 4.301266 2.477574 0.000000 2.678520 2.680035 4.063138 4.651835 4.992361 4.048061 5.186870 6.475572 6.765497 6.048973 6.777292 5.927828 5.053631 6.483875 7.258013 8.621771 9.254457 8.674077 7.323817 2.092185 1.092285 4.324896 5.692424 3.417369 3.655220 5.269517 5.309559 7.820726 6.772108 6.832034 5.750721 6.930213 7.788388 5.495694 6.664343 4.952270 6.958101 9.307931 10.329913 9.390331 7.057573 0.000000 2.656422 2.671021 4.052279 4.760536 5.591158 5.063466 6.441415 7.555581 7.612553 6.587389 7.714652 6.597415 4.934622 6.349957 6.951357 8.345909 9.126123 8.685366 7.354852 2.091599 1.091921 4.307877 5.634985 4.514597 4.599214 6.666760 6.648733 8.602063 7.688103 7.178862 6.172271 8.001699 8.630252 6.199624 7.103178 4.784588 6.490614 8.936597 10.203388 9.493407 7.225637 1.787448 0.000000 3.722303 3.245118 4.384962 4.547672 5.082373 4.352143 5.601102 6.749376 6.652683 5.779908 7.228397 6.337940 5.576136 6.906175 7.360363 8.727370 9.589232 9.257975 7.986829 2.027293 1.089334 3.835280 5.489151 4.125850 3.580998 6.007385 5.556102 7.680019 6.508780 6.526001 5.182993 7.627502 8.132895 6.179949 6.946885 5.721796 6.814007 9.232351 10.642541 10.106501 7.949668 1.793567 1.792175 0.000000 0.3636733 0.2607666 0.1775227 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. NBasis= 514 RedAO= T EigKep= 2.20D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 7.03D-07 NBFU= 513 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= 511 511 511 512 512 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -921.598722078576 -921.598722079 1 9.127794658766e+02 -5.649991461612e+03 2.049013864276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 807870 IEndB= 807870 NGot= 4026531840 MDV= 4025992905 LenX= 4025992905 LenY= 4025728195 Requested convergence on RMS density matrix=1.00D-08 within 64 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. MDV= 4026530883 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.36D-14 1.00D-09 XBig12= 2.30D+02 8.51D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.36D-14 1.00D-09 XBig12= 3.98D+01 1.69D+00. 132 vectors produced by pass 2 Test12= 3.36D-14 1.00D-09 XBig12= 2.85D-01 6.53D-02. 132 vectors produced by pass 3 Test12= 3.36D-14 1.00D-09 XBig12= 9.35D-04 2.56D-03. 132 vectors produced by pass 4 Test12= 3.36D-14 1.00D-09 XBig12= 1.61D-06 9.62D-05. 96 vectors produced by pass 5 Test12= 3.36D-14 1.00D-09 XBig12= 1.92D-09 3.06D-06. 13 vectors produced by pass 6 Test12= 3.36D-14 1.00D-09 XBig12= 2.14D-12 1.04D-07. 3 vectors produced by pass 7 Test12= 3.36D-14 1.00D-09 XBig12= 8.08D-15 6.46D-09. 3 vectors produced by pass 8 Test12= 3.36D-14 1.00D-09 XBig12= 1.66D-15 2.97D-09. 3 vectors produced by pass 9 Test12= 3.36D-14 1.00D-09 XBig12= 2.62D-15 5.63D-09. 3 vectors produced by pass 10 Test12= 3.36D-14 1.00D-09 XBig12= 1.90D-14 1.35D-08. 3 vectors produced by pass 11 Test12= 3.36D-14 1.00D-09 XBig12= 3.22D-15 5.89D-09. 3 vectors produced by pass 12 Test12= 3.36D-14 1.00D-09 XBig12= 1.91D-15 3.76D-09. 3 vectors produced by pass 13 Test12= 3.36D-14 1.00D-09 XBig12= 3.89D-15 5.62D-09. 3 vectors produced by pass 14 Test12= 3.36D-14 1.00D-09 XBig12= 3.42D-15 5.26D-09. 3 vectors produced by pass 15 Test12= 3.36D-14 1.00D-09 XBig12= 3.57D-15 6.55D-09. 3 vectors produced by pass 16 Test12= 3.36D-14 1.00D-09 XBig12= 4.43D-15 5.63D-09. 3 vectors produced by pass 17 Test12= 3.36D-14 1.00D-09 XBig12= 9.95D-15 7.70D-09. 3 vectors produced by pass 18 Test12= 3.36D-14 1.00D-09 XBig12= 1.38D-15 2.80D-09. 3 vectors produced by pass 19 Test12= 3.36D-14 1.00D-09 XBig12= 6.73D-15 5.37D-09. 3 vectors produced by pass 20 Test12= 3.36D-14 1.00D-09 XBig12= 4.83D-15 6.26D-09. 3 vectors produced by pass 21 Test12= 3.36D-14 1.00D-09 XBig12= 4.01D-15 6.44D-09. 3 vectors produced by pass 22 Test12= 3.36D-14 1.00D-09 XBig12= 5.77D-15 5.74D-09. 2 vectors produced by pass 23 Test12= 3.36D-14 1.00D-09 XBig12= 7.86D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 819 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.935 -9.396 253.531 5.380 53.290 334.353 305.410 -24.896 282.686 12.093 57.151 352.484 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT52306.900S 2024-11-27T19:55:17.000 -10.26742 -10.25779 -10.25702 -10.25489 -10.25119 -10.24181 -10.24099 -10.23761 -10.23754 -10.23708 -10.22917 -10.21689 -10.21572 -10.21367 -10.21305 -10.21249 -1.12980 -1.04633 -1.03965 -0.95355 -0.88676 -0.84862 -0.80583 -0.80447 -0.78790 -0.76863 -0.75198 -0.73735 -0.68809 -0.68665 -0.67878 -0.65218 -0.62799 -0.60471 -0.57154 -0.56260 -0.55612 -0.55463 -0.55214 -0.53359 -0.51959 -0.50451 -0.49856 -0.48177 -0.47662 -0.47031 -0.45982 -0.45224 -0.45008 -0.44891 -0.44577 -0.44304 -0.43914 -0.43810 -0.42940 -0.42041 -0.41707 -0.40838 -0.40696 -0.38792 -0.37815 -0.36620 -0.36498 -0.36368 -0.36290 -0.36120 -0.32909 -0.31988 -0.30206 -0.27726 -0.26354 -0.25427 -0.08976 -0.03443 -0.02280 -0.01359 -0.00194 -0.00005 0.00326 0.00938 0.01513 0.01549 0.02119 0.02536 0.02647 0.03029 0.03263 0.03667 0.03850 0.04749 0.04829 0.04992 0.05432 0.06180 0.06604 0.07153 0.07654 0.07904 0.08393 0.08495 0.09115 0.09592 0.09771 0.09981 0.10230 0.10615 0.10733 0.10856 0.11359 0.11733 0.12382 0.12655 0.12784 0.12963 0.13420 0.13796 0.14025 0.14272 0.14401 0.14745 0.15172 0.15523 0.15981 0.16410 0.16551 0.16703 0.16896 0.17124 0.17534 0.17652 0.17837 0.18521 0.18841 0.19200 0.19451 0.19928 0.20166 0.20350 0.20794 0.21123 0.21332 0.21582 0.22097 0.22273 0.22598 0.22716 0.22806 0.23376 0.23529 0.23926 0.24057 0.24344 0.24757 0.25080 0.25221 0.25851 0.26039 0.26356 0.26733 0.26797 0.26957 0.27242 0.27422 0.27978 0.28372 0.28652 0.28897 0.29206 0.29534 0.29682 0.30243 0.30777 0.30840 0.31540 0.32104 0.32437 0.32777 0.33239 0.33379 0.33484 0.33882 0.34037 0.34797 0.35431 0.36158 0.36722 0.36970 0.37095 0.37288 0.38781 0.39227 0.40055 0.40236 0.40695 0.42113 0.42789 0.43757 0.44526 0.45417 0.47092 0.47712 0.49688 0.53315 0.53517 0.56329 0.59924 0.63076 0.64182 0.64981 0.65388 0.65789 0.66474 0.66758 0.67913 0.68773 0.69193 0.70427 0.70885 0.71634 0.72223 0.72639 0.72969 0.74106 0.74517 0.75014 0.75385 0.75965 0.76774 0.77574 0.78387 0.78828 0.79686 0.80548 0.80768 0.81208 0.83057 0.83471 0.84136 0.84921 0.87119 0.87617 0.88108 0.88340 0.89990 0.90376 0.91009 0.91231 0.91607 0.92097 0.92721 0.93388 0.94415 0.94469 0.95304 0.96413 0.97171 0.97751 0.97997 0.98502 0.98986 0.99359 1.00347 1.00970 1.01806 1.02860 1.04829 1.05975 1.06899 1.08159 1.08677 1.09609 1.10394 1.10940 1.11528 1.12442 1.13199 1.13900 1.15914 1.16044 1.17250 1.17520 1.19232 1.20345 1.21526 1.22190 1.23209 1.23485 1.24662 1.25831 1.26902 1.28075 1.28417 1.29586 1.30847 1.32820 1.34069 1.34885 1.35148 1.35452 1.37312 1.38867 1.39427 1.39590 1.40178 1.41424 1.41875 1.42220 1.43652 1.44221 1.45156 1.45904 1.47441 1.48277 1.49214 1.50529 1.52632 1.53789 1.54438 1.56470 1.58277 1.61200 1.62746 1.65740 1.69567 1.70577 1.72106 1.73503 1.74530 1.75918 1.76837 1.78318 1.79088 1.80108 1.80799 1.81976 1.82367 1.84109 1.85200 1.85554 1.86104 1.87753 1.88351 1.88867 1.90441 1.90958 1.91506 1.92063 1.92500 1.94330 1.95110 1.95366 1.96167 1.96907 1.97866 1.98316 1.98624 1.99464 2.00354 2.01475 2.01649 2.01711 2.01968 2.02317 2.03781 2.04686 2.05448 2.05896 2.06875 2.07118 2.08018 2.08806 2.10101 2.12279 2.12651 2.14841 2.16841 2.19016 2.20433 2.21782 2.22530 2.25431 2.26122 2.26940 2.27558 2.27945 2.28712 2.30278 2.32596 2.34699 2.36773 2.37756 2.38429 2.39165 2.39844 2.40236 2.40738 2.42635 2.43121 2.43334 2.43897 2.44670 2.45941 2.46038 2.46917 2.48169 2.48909 2.49694 2.50455 2.51528 2.52268 2.53470 2.54494 2.54757 2.55502 2.55942 2.56488 2.57700 2.58397 2.59158 2.59629 2.60968 2.61327 2.62663 2.63181 2.64481 2.65129 2.65454 2.68171 2.69076 2.69680 2.71587 2.72517 2.73069 2.74931 2.75747 2.76811 2.77484 2.78200 2.80303 2.81039 2.82476 2.83255 2.83801 2.84473 2.85647 2.86695 2.88031 2.90182 2.91822 2.92804 2.97524 3.00391 3.00828 3.02545 3.04805 3.06575 3.09240 3.09928 3.10389 3.13959 3.18084 3.21201 3.22993 3.26112 3.26691 3.27642 3.28491 3.29757 3.30127 3.32517 3.37649 3.38892 3.39347 3.41599 3.42385 3.43121 3.43400 3.46382 3.46950 3.48248 3.51310 3.52478 3.53778 3.55796 3.57477 3.58466 3.88461 4.12006 4.30721 4.32643 4.33823 4.39435 4.44203 4.48361 4.48855 4.51328 4.51761 4.53287 4.61163 4.63133 4.65478 4.67202 4.73321 4.75678 4.85812 4.90399 4.91196 4.92567 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 O C C C N C C N C C C C C C C C C C C O C H H H H H H H H H H H H H H H H H H H H H H H -0.489652 0.541490 -0.419646 -0.277745 -0.470621 -0.029112 -0.292619 -0.223565 -0.371643 0.056965 -0.404270 -0.162162 0.139760 0.438098 -0.209248 -0.125634 -0.151525 -0.060900 -0.349064 -0.263834 -0.153286 0.216486 0.187480 0.206096 0.212953 0.179746 0.183132 0.181959 0.179161 0.209668 0.208815 0.182534 0.179990 0.219277 0.218775 0.190273 0.155018 0.161049 0.161633 0.161609 0.154732 0.176311 0.180249 0.171272 1.00000 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 O C C C N C C N C C C C C C C C C C C O C -0.489652 0.541490 -0.419646 0.126221 -0.470621 0.389937 0.070259 -0.223565 -0.010523 0.475449 -0.041746 0.275890 0.330032 0.438098 -0.054230 0.035414 0.010108 0.100708 -0.194333 -0.263834 0.374546 1.00000 6.76580494e+00 -1.70679922e+00 -6.42584054e-01 2.58934762e+02 -9.39570181e+00 2.53531467e+02 5.38021148e+00 5.32900170e+01 3.34353037e+02 -18.8344 -10.5540 -0.0109 0.0008 0.0010 11.5058 31.3415 37.0905 48.9971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7796 36.8442 48.5481 56.0175 68.2981 99.4448 106.5543 126.9602 140.2259 168.2122 178.7975 201.0404 260.1612 271.7107 302.8079 331.1493 348.5577 358.0358 389.8753 418.7356 429.3816 433.3424 437.5869 495.7432 547.9680 570.7092 575.5895 583.1417 616.9113 634.3547 697.3989 709.9615 720.0090 763.0588 791.4334 807.0984 831.8828 838.3146 849.9629 854.2917 858.9005 868.7190 900.4270 912.8839 945.6643 968.9320 978.1868 989.0183 998.2858 999.3912 1006.8392 1012.9684 1017.3218 1024.2207 1037.3490 1041.6550 1054.0902 1078.0574 1081.1140 1087.0730 1108.6978 1138.6192 1169.0762 1176.2265 1203.0515 1210.1914 1212.3665 1217.4724 1228.0852 1232.4099 1270.6715 1284.7069 1307.1207 1335.4554 1338.9146 1347.6246 1350.9307 1359.0296 1363.5067 1364.4664 1372.6383 1375.6058 1388.3638 1390.5171 1411.3309 1419.7640 1463.2295 1473.4012 1475.0879 1478.0890 1480.3355 1484.9606 1488.4755 1490.8519 1495.8145 1496.6873 1501.0076 1511.4491 1530.1383 1620.6334 1647.5528 1673.0279 1755.9456 3071.6949 3088.1512 3089.3935 3091.4241 3108.4607 3119.0590 3127.2873 3138.2825 3139.8784 3142.1920 3144.2167 3156.9561 3173.7820 3175.2075 3185.3366 3186.1269 3189.4055 3193.9347 3194.5976 3201.5516 3208.4949 3214.6966 3218.9883 4.0948 4.7165 4.1303 3.4974 2.9597 2.1897 3.1088 1.7663 2.8993 2.7593 3.7939 3.9215 3.3258 6.2013 2.3022 2.1951 3.8236 2.9412 2.1950 2.9208 2.6892 3.0101 2.7757 3.2174 4.0369 4.1088 3.8577 5.5382 6.5650 6.2253 4.5961 2.9224 2.1438 2.1632 4.7665 3.9870 1.2919 3.0885 1.9895 2.2016 1.6844 1.2626 3.2429 2.9513 1.3880 3.0273 1.6686 2.9898 4.1273 1.3923 4.1832 1.9150 2.3353 3.2351 2.4946 1.5548 2.0840 2.8863 2.8500 4.4010 1.6524 2.7657 1.2797 1.0825 1.2024 1.7838 1.9971 1.6414 1.0665 2.5094 1.5894 1.1594 1.8586 1.2176 1.8932 1.6860 1.2828 1.4582 1.4921 1.3212 1.3585 1.3124 1.4589 1.3963 1.4517 1.3460 1.3828 1.0576 1.1790 1.7199 1.0647 1.2111 1.0830 1.0867 1.0862 1.0968 1.0860 1.0944 2.1958 5.4102 5.5770 7.4518 11.1844 1.0296 1.0589 1.0593 1.0607 1.0599 1.0585 1.0584 1.1089 1.1095 1.1097 1.0653 1.1085 1.1109 1.0879 1.1109 1.1075 1.0869 1.0894 1.1105 1.0923 1.0963 1.0997 1.1000 0.0023 0.0038 0.0057 0.0065 0.0081 0.0128 0.0208 0.0168 0.0336 0.0460 0.0715 0.0934 0.1326 0.2697 0.1244 0.1418 0.2737 0.2221 0.1966 0.3017 0.2921 0.3330 0.3131 0.4659 0.7142 0.7885 0.7530 1.1096 1.4721 1.4760 1.3171 0.8679 0.6548 0.7421 1.7591 1.5302 0.5268 1.2788 0.8468 0.9467 0.7321 0.5614 1.5491 1.4491 0.7313 1.6745 0.9407 1.7231 2.4234 0.8193 2.4985 1.1577 1.4240 1.9995 1.5816 0.9939 1.3643 1.9764 1.9626 3.0642 1.1967 2.1125 1.0305 0.8824 1.0253 1.5392 1.7295 1.4334 0.9477 2.2456 1.5119 1.1274 1.8710 1.2794 1.9997 1.8041 1.3794 1.5868 1.6344 1.4493 1.5081 1.4632 1.6568 1.5907 1.7037 1.5985 1.7444 1.3528 1.5115 2.2139 1.3746 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