Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 19-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 342.2232999999998 -1 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;11;12;2;3;4;5;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5345,3.3405,-.7922;3.2383,.3478,.1768;2.3773,-2.0146,1.8897;-1.5082,-1.6268,-1.8147;6.5201,1.7807,.3856;4.4718,2.7095,.745;-3.1477,-2.5773,.6397;2.7918,-.9299,-.1596;-.324,-1.2514,.1752;-3.4781,-1.2153,.6073;-3.9045,1.496,.3923;-4.8012,3.6775,.5569;1.8021,-1.0692,-1.2151;.955,-1.8678,-.2143;2.0937,-1.6186,.7815;2.405,-1.7679,-2.4099;-1.4089,-1.2034,-.6744;4.6613,.3794,.0832;-2.6017,-.5221,-.0549;-2.8077,.9238,-.1871;5.1648,1.7498,.4422;-1.9471,1.7311,-.8678;-3.8663,2.7848,.1364;-4.1511,-3.2569,1.3781;1.3639,-.1032,-1.4995;.8336,-2.9316,-.4502;3.1472,-1.1312,-2.9031;1.6284,-2.0022,-3.1454;2.8945,-2.7081,-2.1333;-.4256,-.8442,1.1022;5.0878,-.3461,.7845;4.964,.1527,-.9449;-1.033,1.4942,-1.3939;-5.604,3.3912,1.1074;-4.7338,4.6658,.3367;-3.8995,-4.3203,1.4073;-5.1255,-3.1396,.8937;-4.1918,-2.8772,2.4038; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 16 16 16 17 18 18 18 19 20 22 24 24 24 22 23 8 18 15 17 21 21 10 24 13 15 14 17 30 19 20 23 23 34 35 14 16 25 15 26 27 28 29 19 21 31 32 20 22 33 36 37 38 1.7149 1.716 1.3946 1.4264 1.2105 1.2204 1.3568 1.2219 1.4019 1.4191 1.4536 1.3592 1.4722 1.3788 1.0176 1.2989 1.366 1.3145 1.3593 1.0146 1.0148 1.5352 1.5097 1.0982 1.5331 1.0964 1.0952 1.095 1.0955 1.5069 1.5035 1.0955 1.0954 1.4665 1.3622 1.081 1.0931 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 8 10 2 2 13 14 14 17 7 20 23 23 34 8 8 8 14 14 16 9 9 9 13 13 15 3 3 8 13 13 13 27 27 28 4 4 9 2 2 2 21 21 31 10 10 17 11 11 19 5 5 6 1 1 20 1 1 11 7 7 7 36 36 37 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 18 24 13 15 15 17 30 30 19 23 34 35 35 14 16 25 16 25 25 13 15 26 15 26 26 8 14 14 27 28 29 28 29 29 9 19 19 21 31 32 31 32 32 17 20 20 19 22 22 6 18 18 20 33 33 11 12 12 36 37 38 37 38 38 89.1853 108.896 108.0984 118.7454 117.4931 95.9991 122.3516 119.6892 117.9591 111.7937 107.7447 121.7827 121.7883 116.429 87.2589 110.3108 112.0502 119.704 113.9671 111.1915 115.7232 113.9136 111.5287 85.9311 115.1859 112.3161 132.7902 135.6821 90.8085 110.9755 110.3278 112.075 107.6106 108.0493 107.6298 128.8788 118.4618 112.6593 109.7925 109.3728 109.4304 108.6876 108.6747 110.8659 120.1584 118.5143 121.3264 119.1795 118.0952 122.7253 123.9849 110.2009 125.8142 108.5265 121.1164 130.3571 116.4482 119.242 124.3098 108.4827 110.3575 110.3516 108.723 108.7238 110.1505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 18 18 8 8 8 24 10 10 10 2 2 2 15 15 15 2 2 13 13 17 17 17 30 30 30 14 14 30 30 7 7 23 23 20 20 34 34 35 35 8 8 8 16 16 16 25 25 25 8 8 8 14 14 14 25 25 25 9 9 13 13 26 26 4 4 9 9 2 2 31 31 32 32 10 10 17 17 11 11 19 19 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 23 23 8 8 18 18 18 10 24 24 24 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 17 17 17 17 19 19 20 20 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 20 33 11 12 13 15 21 31 32 19 36 37 38 14 16 25 14 16 25 3 14 3 14 13 15 26 13 15 26 4 19 4 19 17 20 19 22 1 12 1 11 1 11 9 15 26 9 15 26 9 15 26 27 28 29 27 28 29 27 28 29 3 8 3 8 3 8 10 20 10 20 5 6 5 6 5 6 11 22 11 22 1 33 1 33 0.0026 179.9953 0.0017 -179.9858 -125.1823 119.9936 179.9988 -60.8246 60.8031 179.998 179.9985 60.9844 -60.9898 -126.3413 112.9112 -11.5459 -0.3919 -121.1394 114.4035 -61.5892 127.249 171.5539 0.392 73.3638 170.6871 -60.8907 -106.7708 -9.4475 118.9747 0.0108 -179.8795 -179.8568 0.2529 0.0195 179.6886 -179.9982 0.0079 -0.0055 179.9814 179.9735 -0.013 0.0017 -179.9848 114.98 0.3464 -112.4349 -133.1335 112.2329 -0.5484 2.0237 -112.6099 134.6088 -68.9606 171.8587 51.9399 -167.7291 73.0903 -46.8285 55.988 -63.1927 176.8886 72.53 -116.7574 -171.0827 -0.3701 -55.4898 115.2228 89.7643 -89.8953 -90.3328 90.0076 178.6062 -1.3351 59.0099 -120.9313 -61.7354 118.3233 0.3344 -179.672 179.9995 -0.0069 -0.0067 -179.9984 179.9996 0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 38 1.00e+00 60 F Berny optimization. local minimum Step number 67 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00215 0.00285 0.00406 0.00441 0.00677 0.00771 0.00931 0.01042 0.01104 0.01303 0.01317 0.01424 0.01621 0.01734 0.01947 0.02018 0.02150 0.02279 0.02432 0.02936 0.03081 0.03642 0.03676 0.04701 0.04850 0.05535 0.05716 0.05878 0.05915 0.06162 0.06818 0.07452 0.07728 0.07946 0.08452 0.10135 0.10252 0.10764 0.11319 0.14277 0.14630 0.15017 0.15431 0.15817 0.15869 0.16000 0.16021 0.16133 0.16280 0.16342 0.18755 0.20616 0.21002 0.21928 0.23480 0.23616 0.24021 0.24302 0.24528 0.24914 0.25376 0.25537 0.26059 0.26293 0.26728 0.26961 0.28681 0.28932 0.30116 0.30347 0.31504 0.32707 0.33598 0.33857 0.34145 0.34160 0.34190 0.34197 0.34224 0.34277 0.34311 0.34341 0.34458 0.34713 0.35544 0.35908 0.36405 0.39506 0.39979 0.42534 0.43775 0.45203 0.45529 0.46361 0.46710 0.47664 0.48904 0.50184 0.50584 0.52151 0.58086 0.61353 0.64869 0.76597 0.81081 0.84823 0.90288 -7.67538004e-12 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 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 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 3.28901 3.36118 2.60989 2.75077 2.29881 2.32857 2.37794 2.36725 2.63238 2.70961 2.80733 2.57299 2.72770 2.56136 1.91499 2.44497 2.62687 2.46047 2.58317 1.91252 1.90943 2.95593 2.86478 2.06980 2.93001 2.06861 2.06759 2.06645 2.06780 2.88086 2.93301 2.07133 2.07079 2.78677 2.58802 2.03567 2.06086 2.06648 2.06668 1.54099 1.94007 1.90517 2.24493 2.24390 1.69403 2.10306 2.06214 2.06210 1.98721 1.93689 1.99453 2.05502 1.98878 1.48534 2.02940 1.93938 2.07420 1.93677 1.95313 2.05778 1.95910 1.95097 1.51042 1.95835 1.98979 2.35235 2.35920 1.57059 1.93447 1.90968 1.93806 1.88936 1.89396 1.89727 2.13576 2.11440 2.03198 1.93601 1.90393 1.90982 1.91495 1.91092 1.88754 2.19848 2.02896 2.05567 2.07630 2.02020 2.18617 2.25719 1.96217 2.06382 1.92561 2.11525 2.24217 2.00108 2.10843 2.17180 1.83749 1.92946 1.93434 1.92173 1.92139 1.91815 0.00455 3.12826 -0.00238 -3.08096 -1.85101 1.86723 3.13244 -1.03947 1.02233 3.12978 3.13095 1.05606 -1.07522 -2.85544 1.33604 -0.92500 -0.15785 -2.24956 1.77259 -0.23945 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3.36118 2.60989 2.75077 2.29881 2.32857 2.37794 2.36725 2.63238 2.70961 2.80733 2.57300 2.72770 2.56136 1.91499 2.44497 2.62687 2.46047 2.58317 1.91252 1.90943 2.95593 2.86478 2.06980 2.93001 2.06861 2.06759 2.06645 2.06780 2.88086 2.93301 2.07133 2.07079 2.78677 2.58802 2.03567 2.06086 2.06648 2.06668 1.54099 1.94007 1.90517 2.24493 2.24390 1.69403 2.10306 2.06215 2.06210 1.98721 1.93689 1.99453 2.05502 1.98878 1.48534 2.02940 1.93938 2.07420 1.93677 1.95313 2.05778 1.95910 1.95097 1.51042 1.95835 1.98979 2.35235 2.35920 1.57059 1.93447 1.90968 1.93806 1.88936 1.89396 1.89727 2.13576 2.11440 2.03198 1.93601 1.90393 1.90982 1.91494 1.91092 1.88754 2.19848 2.02896 2.05567 2.07630 2.02019 2.18617 2.25719 1.96217 2.06382 1.92561 2.11525 2.24217 2.00108 2.10843 2.17180 1.83749 1.92946 1.93434 1.92173 1.92139 1.91815 0.00455 3.12827 -0.00238 -3.08096 -1.85102 1.86722 3.13243 -1.03948 1.02232 3.12978 3.13094 1.05606 -1.07522 -2.85544 1.33604 -0.92499 -0.15785 -2.24956 1.77260 -0.23945 2.85665 -2.93743 0.15867 1.37918 3.09331 -0.92869 -2.12170 -0.40757 1.85361 -0.11195 3.07811 -2.89426 0.29579 0.01911 -3.13600 3.11304 0.00431 -0.00051 3.07545 -2.89358 0.31746 -0.48912 2.72193 2.11694 0.13768 -1.86167 -2.11739 2.18654 0.18719 0.18383 -1.79543 2.48841 -1.20352 2.99738 0.90304 -2.93828 1.26261 -0.83173 1.05091 -1.03138 -3.12572 0.87253 -2.22325 2.94603 -0.14975 -1.36839 1.81901 2.46318 -0.66471 -0.72624 2.42906 3.13996 -0.00282 1.03520 -2.10758 -1.03377 2.10664 0.02820 3.13354 -3.12576 -0.02042 -0.00606 -3.12812 -3.11244 0.04869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000045 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.288980e-12 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 1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 16 16 16 17 18 18 18 19 20 22 24 24 24 22 23 8 18 15 17 21 21 10 24 13 15 14 17 30 19 20 23 23 34 35 14 16 25 15 26 27 28 29 19 21 31 32 20 22 33 36 37 38 1.7405 1.7787 1.3811 1.4556 1.2165 1.2322 1.2584 1.2527 1.393 1.4339 1.4856 1.3616 1.4434 1.3554 1.0134 1.2938 1.3901 1.302 1.367 1.0121 1.0104 1.5642 1.516 1.0953 1.5505 1.0947 1.0941 1.0935 1.0942 1.5245 1.5521 1.0961 1.0958 1.4747 1.3695 1.0772 1.0906 1.0935 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 8 10 2 2 13 14 14 17 7 20 23 23 34 8 8 8 14 14 16 9 9 9 13 13 15 3 3 8 13 13 13 27 27 28 4 4 9 2 2 2 21 21 31 10 10 17 11 11 19 5 5 6 1 1 20 1 1 11 7 7 7 36 36 37 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 18 24 13 15 15 17 30 30 19 23 34 35 35 14 16 25 16 25 25 13 15 26 15 26 26 8 14 14 27 28 29 28 29 29 9 19 19 21 31 32 31 32 32 17 20 20 19 22 22 6 18 18 20 33 33 11 12 12 36 37 38 37 38 38 88.2922 111.1576 109.1582 128.6248 128.566 97.061 120.4963 118.1522 118.1495 113.8586 110.9757 114.2781 117.7442 113.9488 85.104 116.2758 111.1183 118.8427 110.9687 111.9059 117.902 112.2484 111.7826 86.5405 112.2051 114.0064 134.7797 135.1724 89.9882 110.8367 109.4168 111.0429 108.2521 108.5158 108.7056 122.3703 121.1465 116.4238 110.9251 109.0873 109.4244 109.7183 109.4878 108.1479 125.9636 116.2509 117.7813 118.963 115.7487 125.2585 129.3274 112.4243 118.2483 110.3291 121.1947 128.4667 114.6533 120.8041 124.4348 105.2805 110.5501 110.8297 110.1068 110.0875 109.902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 18 18 8 8 8 24 10 10 10 2 2 2 15 15 15 2 2 13 13 17 17 17 30 30 30 14 14 30 30 7 7 23 23 20 20 34 34 35 35 8 8 8 16 16 16 25 25 25 8 8 8 14 14 14 25 25 25 9 9 13 13 26 26 4 4 9 9 2 2 31 31 32 32 10 10 17 17 11 11 19 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 22 22 23 23 8 8 18 18 18 10 24 24 24 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 17 17 17 17 19 19 20 20 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 20 33 11 12 13 15 21 31 32 19 36 37 38 14 16 25 14 16 25 3 14 3 14 13 15 26 13 15 26 4 19 4 19 17 20 19 22 1 12 1 11 1 11 9 15 26 9 15 26 9 15 26 27 28 29 27 28 29 27 28 29 3 8 3 8 3 8 10 20 10 20 5 6 5 6 5 6 11 22 11 22 1 33 1 0.2609 179.2363 -0.1365 -176.5259 -106.0553 106.9843 179.4757 -59.5573 58.5749 179.3234 179.39 60.508 -61.6053 -163.6045 76.5492 -52.9983 -9.044 -128.8903 101.5621 -13.7194 163.6739 -168.3022 9.0912 79.0216 177.2339 -53.2097 -121.5649 -23.3526 106.2039 -6.4146 176.3622 -165.8287 16.9481 1.0952 -179.6794 178.3638 0.2468 -0.0292 176.2105 -165.7901 18.1891 -28.0245 155.9548 121.2916 7.8883 -106.6658 -121.3173 125.2795 10.7254 10.5329 -102.8703 142.5755 -68.9567 171.7369 51.74 -168.3514 72.3422 -47.6547 60.2123 -59.0941 -179.0909 49.9924 -127.3831 168.7951 -8.5803 -78.4033 104.2213 141.1291 -38.0857 -41.6112 139.174 179.9055 -0.1624 59.3116 -120.7563 -59.2311 120.701 1.6165 179.5394 -179.0921 -1.1692 -0.3472 -179.2278 -178.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.2232999999998 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0.15639 0.16012 0.17420 0.17713 0.18209 0.18466 0.18591 0.20416 0.20937 0.21584 0.23403 0.24891 0.25770 0.26656 0.27195 0.28886 0.30134 0.32494 0.32987 0.34716 0.34919 0.35294 0.35886 0.37303 0.38734 0.39727 0.41213 0.43166 0.44693 0.47153 0.49323 0.50537 0.50943 0.51250 0.52091 0.53352 0.53970 0.54306 0.54524 0.55175 0.55489 0.56479 0.57409 0.57674 0.58167 0.58658 0.59451 0.61293 0.62460 0.62870 0.63638 0.64951 0.65296 0.65626 0.67524 0.68050 0.68845 0.69491 0.70965 0.71836 0.72087 0.72937 0.73881 0.74225 0.75171 0.75374 0.76590 0.76912 0.77303 0.78068 0.78775 0.79853 0.81418 0.81609 0.82263 0.83156 0.83984 0.84711 0.85023 0.85439 0.85747 0.86433 0.86976 0.87052 0.88364 0.88728 0.89511 0.90167 0.90443 0.90615 0.91380 0.92482 0.92654 0.93239 0.93977 0.94644 0.95602 0.96447 0.97552 0.98288 0.99115 1.00208 1.00461 1.01161 1.02830 1.03069 1.04230 1.05352 1.06542 1.06773 1.08488 1.08933 1.10811 1.11134 1.12678 1.13822 1.14966 1.15874 1.18342 1.19338 1.21757 1.24303 1.24683 1.28628 1.29570 1.29982 1.31197 1.31766 1.33849 1.34541 1.35077 1.35856 1.37732 1.38253 1.38715 1.41077 1.42189 1.44865 1.46041 1.49011 1.49525 1.49854 1.51789 1.53677 1.54137 1.56453 1.57502 1.58562 1.59261 1.60776 1.61770 1.63448 1.64340 1.65692 1.66973 1.68441 1.70796 1.70851 1.71783 1.72074 1.72729 1.74431 1.76080 1.77148 1.77869 1.79933 1.81822 1.82827 1.84062 1.85283 1.85594 1.86655 1.87659 1.88039 1.88302 1.90579 1.91287 1.91609 1.92512 1.92930 1.93828 1.94866 1.94908 1.95802 1.96496 1.97184 1.97492 1.98608 1.99860 2.00819 2.01171 2.02231 2.02502 2.03290 2.04180 2.04450 2.05499 2.06783 2.07167 2.08793 2.10442 2.10763 2.11289 2.12295 2.13055 2.13517 2.14796 2.16656 2.17022 2.17526 2.18249 2.20518 2.22179 2.22757 2.24519 2.25731 2.26775 2.29274 2.31430 2.32847 2.33529 2.36093 2.36708 2.39142 2.40195 2.42420 2.43524 2.44573 2.45301 2.45841 2.47475 2.48294 2.49704 2.51193 2.52800 2.53449 2.54128 2.54502 2.55168 2.56721 2.57523 2.58789 2.60334 2.61364 2.62645 2.63839 2.66171 2.67288 2.68368 2.69378 2.69731 2.71231 2.71623 2.72377 2.72582 2.75469 2.76612 2.77068 2.78176 2.81189 2.82156 2.82744 2.84349 2.86110 2.86803 2.88369 2.89511 2.89850 2.91716 2.92634 2.95435 2.96339 2.96588 2.99707 3.00664 3.02553 3.06324 3.08062 3.08920 3.14804 3.16891 3.17846 3.20229 3.21306 3.25479 3.26626 3.31020 3.31866 3.37153 3.37395 3.40394 3.43114 3.44232 3.44539 3.46154 3.48196 3.50671 3.53444 3.85841 3.91797 3.94820 4.02661 4.02859 4.03788 4.04892 4.08359 4.12411 4.16034 4.19273 4.22702 4.24496 4.28617 4.29643 4.39510 4.41968 4.45417 4.50145 4.57305 4.60460 4.64957 4.68153 4.91566 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 S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.220575 -0.432534 -0.534855 -0.556248 -0.662316 -0.647084 -0.403809 -0.172410 -0.523575 -0.235208 -0.519307 -0.627147 0.127850 -0.055820 0.565725 -0.329581 0.587687 -0.017223 0.213519 0.294516 0.481657 -0.343617 0.288232 -0.063118 0.129589 0.152473 0.126646 0.130455 0.118287 0.304050 0.107245 0.109112 0.163336 0.302164 0.307049 0.137132 0.128046 0.128507 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -32.2655 3.8391 -4.9290 32.8648 -345.1423 -132.7200 -155.3713 -11.7341 -51.3153 -2.0617 -134.0644 78.3579 55.7065 -11.7341 -51.3153 -2.0617 -1658.1741 63.9371 62.7792 -118.7067 172.3199 -146.5803 -32.0883 -0.9183 14.3472 2.5474 -24115.6221 -2311.6050 -1505.1377 687.1695 -2151.6820 1011.3124 505.3160 -673.7383 482.0101 -2158.7091 -2830.6859 -648.4308 108.1104 -284.2242 463.6359 0 -1589.0459095 4.437E-9 2.143E-6 -99.6736054,58.257168,41.4164374,-8.7240138,-38.1516864,-1.5327867 C01 [X(C12H14N5O6S1)] -12.9393398 1.4019949 -2.1277518 -0.000001472 0.000000395 0.000005379 0.000000160 0.000000370 -0.000001824 0.000001485 -0.000001139 -0.000003096 -0.000000775 0.000001579 0.000000409 0.000000200 0.000001814 -0.000004033 0.000000644 -0.000000021 -0.000002058 0.000000907 -0.000001607 -0.000000928 0.000000968 0.000000784 -0.000001751 0.000000315 -0.000000595 -0.000000918 0.000000989 -0.000002350 0.000000889 -0.000000382 -0.000001555 0.000003895 -0.000001016 -0.000001856 0.000006144 -0.000001203 0.000001348 -0.000000984 0.000000254 0.000001152 -0.000001523 0.000000328 -0.000000706 -0.000002543 -0.000000982 0.000002995 -0.000001192 -0.000000626 0.000000463 0.000000876 0.000000456 0.000001061 -0.000003213 0.000000110 -0.000000432 0.000000582 -0.000000058 -0.000000815 0.000002765 0.000000443 0.000000892 -0.000003192 -0.000001476 0.000000986 0.000003119 -0.000000941 -0.000000613 0.000004849 0.000001687 -0.000003478 -0.000000870 -0.000000364 0.000000908 0.000000199 0.000000072 0.000001445 -0.000002391 -0.000001262 0.000003255 -0.000000728 -0.000001489 0.000003377 -0.000000270 -0.000000958 0.000003388 -0.000002211 0.000000799 -0.000001128 -0.000000817 0.000000618 0.000001080 -0.000004148 -0.000000265 0.000002389 -0.000002931 -0.000001443 0.000001478 0.000003167 -0.000000455 -0.000002681 0.000006052 -0.000001225 -0.000001402 0.000007063 0.000002162 -0.000003386 -0.000002324 0.000001746 -0.000003195 -0.000001052 0.000002049 -0.000004200 -0.000000390 342.2232999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;11;12;2;3;4;5;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1723,3.0514,-1.7667;3.9985,-.301,.6668;1.9596,-2.4289,1.6142;-1.1697,-.4003,-1.9677;7.534,-.7686,.2674;6.332,.606,1.6152;-2.48,-2.0552,1.2556;2.862,-.836,.0927;-.3357,-.9678,.0636;-3.2344,-.9601,.8409;-4.6443,1.2195,.0256;-6.378,2.8128,-.1542;1.9372,-.2123,-.8885;.9469,-1.3509,-.4766;1.9682,-1.709,.6336;2.4234,-.1495,-2.323;-1.3363,-.567,-.7582;5.2018,-.8908,.0983;-2.677,-.266,-.098;-3.4278,.9112,-.5724;6.4756,-.2765,.7379;-3.0083,1.7761,-1.5479;-5.1543,2.3024,-.4868;-3.1804,-2.7396,2.3031;1.5839,.7618,-.5337;.8483,-2.1149,-1.2543;3.255,.5547,-2.4216;1.6087,.1902,-2.9685;2.7579,-1.1326,-2.6679;-.5807,-1.2944,.9911;5.1865,-1.9731,.271;5.2162,-.718,-.9837;-2.1137,1.7285,-2.1461;-6.7502,2.4651,.7204;-6.5314,3.8006,-.3013;-2.5443,-3.5842,2.57;-4.1503,-3.0973,1.9463;-3.3201,-2.0862,3.1689; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.2232999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;11;12;2;3;4;5;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1723,3.0514,-1.7667;3.9985,-.301,.6668;1.9596,-2.4289,1.6142;-1.1697,-.4003,-1.9677;7.534,-.7686,.2674;6.332,.606,1.6152;-2.48,-2.0552,1.2556;2.862,-.836,.0927;-.3357,-.9678,.0636;-3.2344,-.9601,.8409;-4.6443,1.2195,.0256;-6.378,2.8128,-.1542;1.9372,-.2123,-.8885;.9469,-1.3509,-.4766;1.9682,-1.709,.6336;2.4234,-.1495,-2.323;-1.3363,-.567,-.7582;5.2018,-.8908,.0983;-2.677,-.266,-.098;-3.4278,.9112,-.5724;6.4756,-.2765,.7379;-3.0083,1.7761,-1.5479;-5.1543,2.3024,-.4868;-3.1804,-2.7396,2.3031;1.5839,.7618,-.5337;.8483,-2.1149,-1.2543;3.255,.5547,-2.4216;1.6087,.1902,-2.9685;2.7579,-1.1326,-2.6679;-.5807,-1.2944,.9911;5.1865,-1.9731,.271;5.2162,-.718,-.9837;-2.1137,1.7285,-2.1461;-6.7502,2.4651,.7204;-6.5314,3.8006,-.3013;-2.5443,-3.5842,2.57;-4.1503,-3.0973,1.9463;-3.3201,-2.0862,3.1689; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 16 16 16 17 18 18 18 19 20 22 24 24 24 22 23 8 18 15 17 21 21 10 24 13 15 14 17 30 19 20 23 23 34 35 14 16 25 15 26 27 28 29 19 21 31 32 20 22 33 36 37 38 1.7405 1.7787 1.3811 1.4556 1.2165 1.2322 1.2584 1.2527 1.393 1.4339 1.4856 1.3616 1.4434 1.3554 1.0134 1.2938 1.3901 1.302 1.367 1.0121 1.0104 1.5642 1.516 1.0953 1.5505 1.0947 1.0941 1.0935 1.0942 1.5245 1.5521 1.0961 1.0958 1.4747 1.3695 1.0772 1.0906 1.0935 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 8 10 2 2 13 14 14 17 7 20 23 23 34 8 8 8 14 14 16 9 9 9 13 13 15 3 3 8 13 13 13 27 27 28 4 4 9 2 2 2 21 21 31 10 10 17 11 11 19 5 5 6 1 1 20 1 1 11 7 7 7 36 36 37 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 18 24 13 15 15 17 30 30 19 23 34 35 35 14 16 25 16 25 25 13 15 26 15 26 26 8 14 14 27 28 29 28 29 29 9 19 19 21 31 32 31 32 32 17 20 20 19 22 22 6 18 18 20 33 33 11 12 12 36 37 38 37 38 38 88.2922 111.1576 109.1582 128.6248 128.566 97.061 120.4963 118.1522 118.1495 113.8586 110.9757 114.2781 117.7442 113.9488 85.104 116.2758 111.1183 118.8427 110.9687 111.9059 117.902 112.2484 111.7826 86.5405 112.2051 114.0064 134.7797 135.1724 89.9882 110.8367 109.4168 111.0429 108.2521 108.5158 108.7056 122.3703 121.1465 116.4238 110.9251 109.0873 109.4244 109.7183 109.4878 108.1479 125.9636 116.2509 117.7813 118.963 115.7487 125.2585 129.3274 112.4243 118.2483 110.3291 121.1947 128.4667 114.6533 120.8041 124.4348 105.2805 110.5501 110.8297 110.1068 110.0875 109.902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 22 22 18 18 8 8 8 24 10 10 10 2 2 2 15 15 15 2 2 13 13 17 17 17 30 30 30 14 14 30 30 7 7 23 23 20 20 34 34 35 35 8 8 8 16 16 16 25 25 25 8 8 8 14 14 14 25 25 25 9 9 13 13 26 26 4 4 9 9 2 2 31 31 32 32 10 10 17 17 11 11 19 19 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 23 23 8 8 18 18 18 10 24 24 24 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 17 17 17 17 19 19 20 20 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 20 33 11 12 13 15 21 31 32 19 36 37 38 14 16 25 14 16 25 3 14 3 14 13 15 26 13 15 26 4 19 4 19 17 20 19 22 1 12 1 11 1 11 9 15 26 9 15 26 9 15 26 27 28 29 27 28 29 27 28 29 3 8 3 8 3 8 10 20 10 20 5 6 5 6 5 6 11 22 11 22 1 33 1 33 0.2609 179.2363 -0.1365 -176.5259 -106.0553 106.9843 179.4757 -59.5573 58.5749 179.3234 179.39 60.508 -61.6053 -163.6045 76.5492 -52.9983 -9.044 -128.8903 101.5621 -13.7194 163.6739 -168.3022 9.0912 79.0216 177.2339 -53.2097 -121.5649 -23.3526 106.2039 -6.4146 176.3622 -165.8287 16.9481 1.0952 -179.6794 178.3638 0.2468 -0.0292 176.2105 -165.7901 18.1891 -28.0245 155.9548 121.2916 7.8883 -106.6658 -121.3173 125.2795 10.7254 10.5329 -102.8703 142.5755 -68.9567 171.7369 51.74 -168.3514 72.3422 -47.6547 60.2123 -59.0941 -179.0909 49.9924 -127.3831 168.7951 -8.5803 -78.4033 104.2213 141.1291 -38.0857 -41.6112 139.174 179.9055 -0.1624 59.3116 -120.7563 -59.2311 120.701 1.6165 179.5394 -179.0921 -1.1692 -0.3472 -179.2278 -178.3296 2.7898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00162 0.00209 0.00229 0.00274 0.00282 0.00345 0.00458 0.00530 0.00574 0.00807 0.00892 0.01020 0.01227 0.01476 0.01541 0.01996 0.02066 0.02323 0.02489 0.02850 0.03319 0.03390 0.03456 0.03756 0.04291 0.04373 0.04496 0.04819 0.05027 0.05446 0.05750 0.05891 0.06137 0.06682 0.07922 0.08122 0.08502 0.08565 0.08871 0.09132 0.09274 0.12012 0.12142 0.12514 0.12791 0.13021 0.13092 0.13362 0.14643 0.14973 0.15242 0.16579 0.17556 0.17802 0.17978 0.18268 0.18535 0.18631 0.18838 0.19286 0.19675 0.20288 0.20767 0.21225 0.22836 0.23584 0.23954 0.24359 0.24749 0.25084 0.26585 0.28230 0.29204 0.30329 0.30669 0.32905 0.32954 0.33225 0.33713 0.33849 0.33854 0.33927 0.34126 0.34507 0.34521 0.34777 0.34846 0.36028 0.36568 0.37195 0.38061 0.40985 0.42241 0.42262 0.43450 0.45163 0.45618 0.47021 0.47181 0.47482 0.50640 0.55964 0.59169 0.59441 0.76627 0.79737 0.82254 0.83272 Angle between quadratic step and forces= 73.73 degrees. 1 2 0.00000933 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.28901 3.36118 2.60989 2.75077 2.29881 2.32857 2.37794 2.36725 2.63238 2.70961 2.80733 2.57299 2.72770 2.56136 1.91499 2.44497 2.62687 2.46047 2.58317 1.91252 1.90943 2.95593 2.86478 2.06980 2.93001 2.06861 2.06759 2.06645 2.06780 2.88086 2.93301 2.07133 2.07079 2.78677 2.58802 2.03567 2.06086 2.06648 2.06668 1.54099 1.94007 1.90517 2.24493 2.24390 1.69403 2.10306 2.06214 2.06210 1.98721 1.93689 1.99453 2.05502 1.98878 1.48534 2.02940 1.93938 2.07420 1.93677 1.95313 2.05778 1.95910 1.95097 1.51042 1.95835 1.98979 2.35235 2.35920 1.57059 1.93447 1.90968 1.93806 1.88936 1.89396 1.89727 2.13576 2.11440 2.03198 1.93601 1.90393 1.90982 1.91495 1.91092 1.88754 2.19848 2.02896 2.05567 2.07630 2.02020 2.18617 2.25719 1.96217 2.06382 1.92561 2.11525 2.24217 2.00108 2.10843 2.17180 1.83749 1.92946 1.93434 1.92173 1.92139 1.91815 0.00455 3.12826 -0.00238 -3.08096 -1.85101 1.86723 3.13244 -1.03947 1.02233 3.12978 3.13095 1.05606 -1.07522 -2.85544 1.33604 -0.92500 -0.15785 -2.24956 1.77259 -0.23945 2.85665 -2.93743 0.15867 1.37919 3.09332 -0.92868 -2.12171 -0.40758 1.85361 -0.11196 3.07810 -2.89426 0.29580 0.01911 -3.13600 3.11304 0.00431 -0.00051 3.07545 -2.89358 0.31746 -0.48912 2.72192 2.11694 0.13768 -1.86167 -2.11739 2.18654 0.18719 0.18383 -1.79543 2.48841 -1.20352 2.99737 0.90303 -2.93829 1.26261 -0.83173 1.05090 -1.03139 -3.12573 0.87253 -2.22325 2.94603 -0.14975 -1.36840 1.81900 2.46317 -0.66472 -0.72625 2.42904 3.13994 -0.00283 1.03518 -2.10759 -1.03378 2.10663 0.02821 3.13355 -3.12575 -0.02041 -0.00606 -3.12812 -3.11244 0.04869 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.28901 3.36118 2.60989 2.75077 2.29881 2.32857 2.37794 2.36725 2.63238 2.70961 2.80733 2.57300 2.72770 2.56136 1.91499 2.44497 2.62687 2.46047 2.58317 1.91252 1.90943 2.95593 2.86478 2.06980 2.93001 2.06861 2.06759 2.06645 2.06780 2.88086 2.93301 2.07133 2.07079 2.78677 2.58802 2.03567 2.06086 2.06648 2.06668 1.54099 1.94007 1.90517 2.24493 2.24390 1.69403 2.10306 2.06215 2.06210 1.98721 1.93689 1.99453 2.05502 1.98878 1.48534 2.02940 1.93938 2.07419 1.93677 1.95313 2.05778 1.95911 1.95097 1.51042 1.95835 1.98979 2.35235 2.35920 1.57059 1.93447 1.90968 1.93806 1.88936 1.89396 1.89727 2.13576 2.11440 2.03198 1.93601 1.90393 1.90982 1.91495 1.91092 1.88754 2.19848 2.02896 2.05567 2.07629 2.02019 2.18617 2.25719 1.96217 2.06382 1.92561 2.11525 2.24217 2.00108 2.10843 2.17180 1.83749 1.92946 1.93434 1.92173 1.92139 1.91815 0.00455 3.12827 -0.00238 -3.08096 -1.85102 1.86722 3.13243 -1.03948 1.02231 3.12978 3.13094 1.05606 -1.07522 -2.85544 1.33604 -0.92499 -0.15785 -2.24956 1.77260 -0.23945 2.85665 -2.93743 0.15867 1.37918 3.09331 -0.92869 -2.12169 -0.40756 1.85362 -0.11195 3.07811 -2.89427 0.29579 0.01911 -3.13600 3.11304 0.00431 -0.00051 3.07545 -2.89358 0.31747 -0.48911 2.72193 2.11694 0.13768 -1.86167 -2.11739 2.18654 0.18719 0.18383 -1.79543 2.48841 -1.20352 2.99738 0.90304 -2.93828 1.26261 -0.83173 1.05091 -1.03138 -3.12572 0.87253 -2.22325 2.94603 -0.14975 -1.36840 1.81900 2.46318 -0.66471 -0.72624 2.42905 3.13995 -0.00282 1.03519 -2.10758 -1.03377 2.10664 0.02821 3.13356 -3.12575 -0.02040 -0.00606 -3.12812 -3.11244 0.04869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000034 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.085813e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 16 16 16 17 18 18 18 19 20 22 24 24 24 22 23 8 18 15 17 21 21 10 24 13 15 14 17 30 19 20 23 23 34 35 14 16 25 15 26 27 28 29 19 21 31 32 20 22 33 36 37 38 1.7405 1.7787 1.3811 1.4556 1.2165 1.2322 1.2584 1.2527 1.393 1.4339 1.4856 1.3616 1.4434 1.3554 1.0134 1.2938 1.3901 1.302 1.367 1.0121 1.0104 1.5642 1.516 1.0953 1.5505 1.0947 1.0941 1.0935 1.0942 1.5245 1.5521 1.0961 1.0958 1.4747 1.3695 1.0772 1.0906 1.0935 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 8 10 2 2 13 14 14 17 7 20 23 23 34 8 8 8 14 14 16 9 9 9 13 13 15 3 3 8 13 13 13 27 27 28 4 4 9 2 2 2 21 21 31 10 10 17 11 11 19 5 5 6 1 1 20 1 1 11 7 7 7 36 36 37 1 2 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 18 24 13 15 15 17 30 30 19 23 34 35 35 14 16 25 16 25 25 13 15 26 15 26 26 8 14 14 27 28 29 28 29 29 9 19 19 21 31 32 31 32 32 17 20 20 19 22 22 6 18 18 20 33 33 11 12 12 36 37 38 37 38 38 88.2922 111.1576 109.1582 128.6248 128.566 97.061 120.4963 118.1522 118.1495 113.8586 110.9757 114.2781 117.7442 113.9488 85.104 116.2758 111.1183 118.8427 110.9687 111.9059 117.902 112.2484 111.7826 86.5405 112.2051 114.0064 134.7797 135.1724 89.9882 110.8367 109.4168 111.0429 108.2521 108.5158 108.7056 122.3703 121.1465 116.4238 110.9251 109.0873 109.4244 109.7183 109.4878 108.1479 125.9636 116.2509 117.7813 118.963 115.7487 125.2585 129.3274 112.4243 118.2483 110.3291 121.1947 128.4667 114.6533 120.8041 124.4348 105.2805 110.5501 110.8297 110.1068 110.0875 109.902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 18 18 8 8 8 24 10 10 10 2 2 2 15 15 15 2 2 13 13 17 17 17 30 30 30 14 14 30 30 7 7 23 23 20 20 34 34 35 35 8 8 8 16 16 16 25 25 25 8 8 8 14 14 14 25 25 25 9 9 13 13 26 26 4 4 9 9 2 2 31 31 32 32 10 10 17 17 11 11 19 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 22 22 23 23 8 8 18 18 18 10 24 24 24 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 17 17 17 17 19 19 20 20 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 20 33 11 12 13 15 21 31 32 19 36 37 38 14 16 25 14 16 25 3 14 3 14 13 15 26 13 15 26 4 19 4 19 17 20 19 22 1 12 1 11 1 11 9 15 26 9 15 26 9 15 26 27 28 29 27 28 29 27 28 29 3 8 3 8 3 8 10 20 10 20 5 6 5 6 5 6 11 22 11 22 1 33 1 0.2609 179.2363 -0.1365 -176.5259 -106.0553 106.9843 179.4757 -59.5573 58.5749 179.3234 179.39 60.508 -61.6053 -163.6045 76.5492 -52.9983 -9.044 -128.8903 101.5621 -13.7194 163.6739 -168.3022 9.0912 79.0216 177.2339 -53.2097 -121.5649 -23.3526 106.2039 -6.4146 176.3622 -165.8287 16.9481 1.0952 -179.6794 178.3638 0.2468 -0.0292 176.2105 -165.7901 18.1891 -28.0245 155.9548 121.2916 7.8883 -106.6658 -121.3173 125.2795 10.7254 10.5329 -102.8703 142.5755 -68.9567 171.7369 51.74 -168.3514 72.3422 -47.6547 60.2123 -59.0941 -179.0909 49.9924 -127.3831 168.7951 -8.5803 -78.4033 104.2213 141.1291 -38.0857 -41.6112 139.174 179.9055 -0.1624 59.3116 -120.7563 -59.2311 120.701 1.6165 179.5394 -179.0921 -1.1692 -0.3472 -179.2278 -178.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 38 38 38 1.00e+00 60 F 0.000000 9.160956 0.000000 8.891797 3.095632 0.000000 4.579323 5.801859 5.170881 0.000000 12.480631 3.588495 5.970307 8.993653 0.000000 11.302937 2.677134 5.322469 8.374090 2.269515 0.000000 6.170579 6.737631 4.469684 3.853003 10.144548 9.212088 0.000000 8.249300 1.381094 2.380559 4.548653 4.675666 4.054351 5.601497 0.000000 5.850101 4.426516 3.131679 2.268022 7.874815 7.024392 2.683571 3.200591 0.000000 4.875579 7.264991 5.452769 3.530512 10.785322 9.724587 1.392995 6.143448 3.001127 0.000000 2.605939 8.798953 7.710089 4.320842 12.341824 11.107711 4.113514 7.782970 4.832170 2.720874 0.000000 2.742700 10.864726 10.005874 6.382741 14.371721 13.020881 6.393715 9.937455 7.130924 5.010700 2.361499 0.000000 6.982065 2.583753 3.343264 3.294433 5.741866 5.123645 5.244587 1.485573 2.577485 5.504149 6.797199 8.878820 0.000000 6.873880 3.423760 2.561106 2.758084 6.654495 6.099514 3.903896 2.063257 1.443437 4.401316 6.174150 8.431724 1.564211 0.000000 8.131984 2.471013 1.216478 4.280944 5.656531 5.036408 4.504814 1.361570 2.486419 5.260316 7.257487 9.525059 2.134968 1.550492 0.000000 7.352469 3.382712 4.573054 3.619405 5.762894 5.599689 6.362592 2.549330 3.738768 6.532884 7.572504 9.536479 1.515977 2.651945 3.373617 0.000000 4.706708 5.528233 4.467388 1.232226 8.931582 8.112369 2.752943 4.292090 1.355416 2.512908 3.840465 6.099788 3.295207 2.430308 3.763099 4.093669 0.000000 10.338934 1.455642 3.895608 6.716090 2.341463 2.412183 7.855297 2.340416 5.538152 8.469115 10.069984 12.160294 3.477326 4.318178 3.378207 3.759238 6.601880 0.000000 4.003231 6.719274 5.395114 2.405341 10.229825 9.211758 2.252198 5.571535 2.449540 1.293822 2.468279 4.814559 4.681730 3.801648 4.918868 5.565834 1.524484 7.905966 0.000000 2.561450 7.626004 6.705340 2.960790 11.121498 10.006594 3.611066 6.561825 3.673771 2.352982 1.390081 3.534740 5.490544 4.925883 6.118610 6.198976 2.567975 8.841268 1.474696 0.000000 11.433564 2.478232 5.078928 8.110927 1.258354 1.252694 9.145240 3.713116 6.879436 9.734605 11.242689 13.249732 4.821440 5.761611 4.730734 5.079888 7.959151 1.552080 9.190702 10.060117 0.000000 1.740471 7.636415 7.236043 2.879809 10.995896 9.930480 4.776779 6.631377 4.155553 3.639216 2.337089 3.791065 5.370906 5.154491 6.455276 5.814842 2.984850 8.787971 2.526271 1.369522 9.969092 0.000000 1.778661 9.585572 8.798099 5.037344 13.076388 11.799595 5.401546 8.628281 5.849475 4.011551 1.302025 1.366953 7.534920 7.111326 8.250888 8.173486 4.783810 10.853042 3.589585 2.218873 11.975237 2.451194 0.000000 7.147175 7.756367 5.195223 5.268254 11.082712 10.107002 1.433863 6.709759 4.030722 2.303775 4.796256 6.862311 6.539363 5.166193 5.509731 7.714424 4.182401 8.862298 3.483815 4.653766 10.087391 5.937194 6.091037 0.000000 6.316337 2.898516 3.864680 3.315045 6.195735 5.214032 5.258639 2.139879 2.652065 5.298186 6.269984 8.230577 1.095289 2.207402 2.759668 2.176420 3.216142 4.027425 4.404716 5.014109 5.159863 4.810977 6.912245 6.557901 0.000000 7.222127 4.111528 3.092289 2.742444 6.987575 6.760751 4.169096 2.739536 2.110564 4.732021 6.551703 8.815433 2.222446 1.094661 2.232338 2.736020 2.722906 4.720271 4.145228 5.282773 6.246197 5.486243 7.492179 5.410736 3.055451 0.000000 7.863035 3.289856 5.183433 4.549346 5.224092 5.075985 7.295509 2.899978 4.624658 7.419635 8.296365 10.150631 2.162240 3.569554 4.014341 1.094123 5.010463 3.497092 6.423491 6.943146 4.587531 6.440830 8.804254 8.636514 2.529725 3.779056 0.000000 6.561297 4.378081 5.289959 3.011615 6.819005 6.594832 6.293043 3.463276 3.783504 6.268158 7.008821 8.864863 2.143866 3.003688 4.087956 1.093518 3.759133 4.846062 5.178278 5.623862 6.135280 5.084265 7.507233 7.701158 2.501053 2.971447 1.772663 0.000000 8.145249 3.653925 4.544739 4.056171 5.617826 5.843116 6.609167 2.778433 4.130189 6.946139 8.220661 10.263981 2.164903 2.851186 3.443296 1.094235 4.552863 3.699138 6.073956 6.843355 5.114106 6.554655 8.897146 7.909255 3.085757 2.570884 1.776191 1.777814 0.000000 6.276245 4.696958 2.851004 3.146565 8.163814 7.196259 2.063061 3.587452 1.013370 2.678899 4.874924 7.196510 3.323204 2.119130 2.607011 4.617239 2.039625 5.864919 2.576455 3.926252 7.133858 4.665570 6.003267 3.250883 3.352441 2.785142 5.456950 4.761862 4.955852 0.000000 10.815946 2.088980 3.524899 6.920037 2.638520 3.125880 7.729892 2.593813 5.616754 8.500709 10.339100 12.522895 3.873313 4.349739 3.249386 4.205819 6.751466 1.096101 8.055070 9.123429 2.181368 9.193428 11.215446 8.644152 4.594152 4.600688 4.167798 5.289086 3.904093 5.851435 0.000000 10.147224 2.093004 4.503588 6.469163 2.634304 3.122781 8.126206 2.591263 5.655372 8.648763 10.099635 12.148296 3.319153 4.345708 3.761345 3.149095 6.558110 1.095817 7.955606 8.805885 2.178201 8.612890 10.812873 9.240849 3.947943 4.593843 2.744776 4.216467 3.008711 6.151132 1.774961 0.000000 2.476259 7.027809 6.929280 2.335544 10.253631 9.313186 5.101209 6.028779 3.913300 4.172096 3.373287 4.829891 4.664540 4.651510 6.017066 4.913608 2.792817 8.087927 2.913750 2.207139 9.279722 1.077232 3.511135 6.395010 4.148017 4.933546 5.502416 4.110819 5.673635 4.618411 8.534420 7.814358 0.000000 3.629736 11.099056 10.030422 6.824795 14.652583 13.243835 6.241296 10.182627 7.304913 4.909876 2.543412 1.012063 9.231890 8.674029 9.666479 10.012665 6.378910 12.429771 4.971882 3.888904 13.506990 4.429608 2.007606 6.506624 8.598302 9.089128 10.659529 9.415599 10.715726 7.229777 12.742966 12.499242 5.500563 0.000000 2.876495 11.341961 10.703853 7.012317 14.799831 13.391941 7.288947 10.482848 7.826752 5.902475 3.214067 1.010426 9.389673 9.082577 10.172200 9.993991 6.802553 12.642694 5.606746 4.249027 13.670616 4.250304 2.043402 7.796524 8.668697 9.505860 10.526426 9.295715 10.780916 7.939819 13.075634 12.605182 5.216625 1.695710 0.000000 8.092519 7.563773 4.746918 5.711186 10.714552 9.861966 2.017302 6.551253 4.243308 3.217470 5.827501 7.939785 6.589026 5.143748 5.256293 7.772886 4.651899 8.565399 4.259847 5.555548 9.780438 6.775317 7.127984 1.090562 6.750097 5.319271 8.699374 7.884676 7.845993 3.404697 8.224723 9.003905 7.116999 7.596324 8.870012 0.000000 7.182855 8.709706 6.155222 5.610415 12.031722 11.122092 2.086284 7.597488 4.757107 2.574558 4.750582 6.656139 7.308662 5.907722 6.409811 8.374374 4.651395 9.784909 3.790226 4.788928 11.060115 6.104344 6.007046 1.093534 7.343303 6.016226 9.340965 8.253955 8.536584 4.111501 9.552201 10.098370 6.647057 6.261172 7.635634 1.790274 0.000000 7.175033 7.937896 5.514481 5.818168 11.312201 10.140265 2.089792 7.017515 4.449768 2.587469 4.749882 6.662832 6.900253 5.660175 5.876740 8.179264 4.654669 9.136773 3.794629 4.795099 10.253855 6.104269 5.998974 1.093638 6.772761 6.077964 9.025537 8.194025 8.480552 3.588069 8.987362 9.590900 6.652512 6.202761 7.550424 1.790150 1.790553 0.000000 0.4089989 0.0811071 0.0730206 1 -1589.04590953 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.17D-14 1.00D-09 XBig12= 2.29D+02 8.81D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.17D-14 1.00D-09 XBig12= 5.72D+01 1.26D+00. 114 vectors produced by pass 2 Test12= 3.17D-14 1.00D-09 XBig12= 7.06D-01 1.05D-01. 114 vectors produced by pass 3 Test12= 3.17D-14 1.00D-09 XBig12= 3.25D-03 6.80D-03. 114 vectors produced by pass 4 Test12= 3.17D-14 1.00D-09 XBig12= 7.36D-06 2.48D-04. 100 vectors produced by pass 5 Test12= 3.17D-14 1.00D-09 XBig12= 9.65D-09 8.51D-06. 36 vectors produced by pass 6 Test12= 3.17D-14 1.00D-09 XBig12= 9.51D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 3.17D-14 1.00D-09 XBig12= 9.37D-15 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.96D-15 Solved reduced A of dimension 709 with 117 vectors. Isotropic polarizability for W= 0.000000 263.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5549.600S 2021-10-19T07:49:42.000 -19.05626 -19.05338 -14.41159 -14.39912 -14.37430 -14.36221 -14.32764 -10.30988 -10.29828 -10.29309 -10.25076 -10.24445 -10.24417 -10.24024 -10.23683 -10.23564 -10.21823 -10.21575 -10.18211 -7.97728 -5.94138 -5.93786 -5.93381 -1.10272 -1.09828 -1.05245 -1.03716 -0.98803 -0.98381 -0.95125 -0.91756 -0.91272 -0.90202 -0.88223 -0.80023 -0.75940 -0.74988 -0.73048 -0.69134 -0.68380 -0.63478 -0.62335 -0.60765 -0.59569 -0.57684 -0.55784 -0.54396 -0.52906 -0.51603 -0.50179 -0.49575 -0.49054 -0.47916 -0.47590 -0.46696 -0.45552 -0.45099 -0.43916 -0.43462 -0.43071 -0.42616 -0.42201 -0.41034 -0.40613 -0.39354 -0.39288 -0.38765 -0.37890 -0.37303 -0.37194 -0.36953 -0.35984 -0.35686 -0.34211 -0.33270 -0.30859 -0.29407 -0.28971 -0.28107 -0.27287 -0.26362 -0.26333 -0.25603 -0.25363 -0.21613 -0.21174 -0.20515 -0.20265 -0.05863 -0.00960 0.00874 0.01063 0.03120 0.07779 0.08175 0.08345 0.09386 0.10309 0.10681 0.11759 0.12481 0.13026 0.13051 0.13371 0.14822 0.15199 0.15345 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1.29982 1.31197 1.31766 1.33849 1.34541 1.35077 1.35856 1.37732 1.38253 1.38715 1.41077 1.42189 1.44865 1.46041 1.49011 1.49525 1.49854 1.51789 1.53677 1.54137 1.56453 1.57502 1.58562 1.59261 1.60776 1.61770 1.63448 1.64340 1.65692 1.66973 1.68441 1.70796 1.70851 1.71783 1.72074 1.72729 1.74431 1.76080 1.77148 1.77869 1.79933 1.81822 1.82827 1.84062 1.85283 1.85594 1.86655 1.87659 1.88039 1.88302 1.90579 1.91287 1.91609 1.92512 1.92930 1.93828 1.94866 1.94908 1.95802 1.96496 1.97184 1.97492 1.98608 1.99860 2.00819 2.01171 2.02231 2.02502 2.03290 2.04180 2.04450 2.05499 2.06783 2.07167 2.08793 2.10442 2.10763 2.11289 2.12295 2.13055 2.13517 2.14796 2.16656 2.17022 2.17526 2.18249 2.20518 2.22179 2.22757 2.24519 2.25731 2.26775 2.29274 2.31430 2.32847 2.33529 2.36093 2.36708 2.39142 2.40195 2.42420 2.43524 2.44573 2.45301 2.45841 2.47475 2.48294 2.49704 2.51193 2.52800 2.53449 2.54128 2.54502 2.55168 2.56721 2.57523 2.58789 2.60334 2.61364 2.62645 2.63839 2.66171 2.67288 2.68368 2.69378 2.69731 2.71232 2.71623 2.72377 2.72582 2.75469 2.76612 2.77068 2.78176 2.81189 2.82156 2.82744 2.84349 2.86110 2.86803 2.88369 2.89511 2.89850 2.91716 2.92634 2.95435 2.96339 2.96588 2.99707 3.00664 3.02553 3.06324 3.08062 3.08920 3.14804 3.16891 3.17846 3.20229 3.21306 3.25479 3.26626 3.31020 3.31866 3.37153 3.37395 3.40394 3.43114 3.44232 3.44539 3.46154 3.48196 3.50671 3.53444 3.85841 3.91797 3.94820 4.02661 4.02859 4.03788 4.04892 4.08359 4.12411 4.16034 4.19273 4.22702 4.24496 4.28617 4.29643 4.39510 4.41968 4.45417 4.50145 4.57305 4.60460 4.64957 4.68153 4.91566 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 S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.220575 -0.432534 -0.534855 -0.556248 -0.662316 -0.647084 -0.403809 -0.172409 -0.523574 -0.235207 -0.519306 -0.627147 0.127849 -0.055821 0.565725 -0.329581 0.587686 -0.017223 0.213517 0.294516 0.481657 -0.343617 0.288232 -0.063118 0.129589 0.152473 0.126646 0.130455 0.118287 0.304050 0.107245 0.109112 0.163336 0.302164 0.307049 0.137132 0.128046 0.128507 -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 22 23 24 S O O O O O O N N N N N C C C C C C C C C C C C 0.220575 -0.432534 -0.534855 -0.556248 -0.662316 -0.647084 -0.403809 -0.172409 -0.219524 -0.235207 -0.519306 -0.017934 0.257438 0.096652 0.565725 0.045807 0.587686 0.199135 0.213517 0.294516 0.481657 -0.180281 0.288232 0.330568 -1.00000 286.778 -33.373 264.083 -16.119 -74.462 240.379 305.423 -25.248 316.955 -32.281 -92.027 310.887 -5.3024 0.0020 0.0024 0.0025 4.9929 8.6759 13.8040 28.1442 30.8369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8144 28.0546 30.5087 35.3369 40.5722 45.9679 61.8249 69.8716 87.9264 100.9768 104.7163 116.4866 124.5139 153.9115 174.8896 177.9827 189.9146 225.3326 243.2396 256.1533 256.4120 270.4105 285.0143 313.1060 322.0986 344.4934 349.4305 369.6086 390.6874 408.9663 469.1263 470.7708 492.4372 523.7586 551.1891 571.2169 581.9241 590.7296 608.5314 640.0189 658.2462 670.9356 699.0647 705.6525 729.3821 739.9642 773.7001 793.8370 812.9873 870.5990 875.8531 912.8373 920.6149 967.5544 994.0826 1005.9221 1018.2072 1042.4320 1047.5119 1074.1134 1087.1688 1115.7113 1143.8573 1155.4205 1162.6037 1176.1453 1193.8682 1215.5195 1222.1633 1233.0661 1248.6917 1300.9078 1318.0352 1335.4049 1357.8537 1380.0580 1387.7671 1400.3411 1412.5827 1419.4341 1468.9420 1482.4046 1486.4369 1495.5890 1498.9730 1506.4511 1538.7626 1551.1055 1591.0561 1627.0035 1648.0354 1726.3445 1728.8580 1844.8566 3040.2027 3050.7891 3051.7362 3072.9310 3083.0979 3089.8022 3126.5560 3129.8986 3135.7042 3167.6973 3310.2557 3576.1906 3586.3713 3691.0279 6.9270 6.4962 7.4317 7.0684 6.8184 8.0639 6.8141 5.0354 4.2376 2.7723 2.6132 4.6396 4.2735 5.8249 6.0527 1.8433 5.0825 1.6463 2.2040 5.3911 4.9865 5.3784 5.7108 1.4958 3.3314 6.0789 6.5311 5.0964 4.1500 5.0663 4.3286 5.4210 1.5344 2.4808 2.1809 3.0593 5.9199 2.7740 4.5051 5.9960 5.4945 7.3541 5.4136 5.4089 2.8437 2.0057 5.0095 6.9568 8.2931 2.2777 4.7438 5.9828 5.2392 5.8814 3.0541 8.1263 2.2242 3.5345 3.1652 6.0288 1.7262 1.9760 2.3949 1.6193 2.1390 1.2676 1.9329 2.0230 1.7720 1.1173 2.0439 2.7250 2.9396 1.5675 1.4316 4.3298 5.5072 1.8495 3.1762 1.4126 1.1565 1.0483 1.0778 1.0525 1.0512 1.0560 4.7368 2.5746 2.8732 11.6569 1.5551 10.4653 12.0318 12.2584 1.0558 1.0301 1.0355 1.0866 1.0849 1.1085 1.1035 1.1083 1.1027 1.1049 1.0948 1.0477 1.0784 1.1007 0.0006 0.0030 0.0041 0.0052 0.0066 0.0100 0.0153 0.0145 0.0193 0.0167 0.0169 0.0371 0.0390 0.0813 0.1091 0.0344 0.1080 0.0493 0.0768 0.2084 0.1932 0.2317 0.2733 0.0864 0.2036 0.4250 0.4698 0.4102 0.3732 0.4992 0.5613 0.7079 0.2192 0.4010 0.3904 0.5881 1.1811 0.5703 0.9829 1.4471 1.4027 1.9505 1.5587 1.5869 0.8913 0.6471 1.7668 2.5830 3.2295 1.0171 2.1441 2.9373 2.6162 3.2440 1.7782 4.8448 1.3586 2.2630 2.0463 4.0981 1.2021 1.4493 1.8462 1.2737 1.7034 1.0331 1.6232 1.7610 1.5595 1.0009 1.8777 2.7171 3.0088 1.6470 1.5552 4.8586 6.2490 2.1369 3.7341 1.6769 1.4703 1.3573 1.4031 1.3871 1.3916 1.4119 6.6081 3.6496 4.2853 18.1807 2.4885 18.3762 21.1884 24.5816 5.7498 5.6487 5.6819 6.0453 6.0759 6.2354 6.3555 6.3968 6.3883 6.5324 7.0684 7.8945 8.1723 8.8353 4.7025 4.4890 0.9868 2.7885 6.2404 14.2350 8.2642 2.6419 1.3819 15.6118 0.6969 5.8321 2.3488 7.3337 2.0560 1.6692 8.1118 2.2090 2.7703 17.9494 7.9286 6.5961 11.1842 34.1063 7.9672 39.5003 22.5353 16.1524 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