Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 4-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 (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 272.17479999999983 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1149,1.7445,1.0394;-2.2811,-2.5883,-.8238;-3.9975,-.4578,-.39;3.8668,.0826,-1.0927;3.4081,2.2383,-.1183;2.7411,-1.8496,-.3027;4.9675,2.0088,-1.8565;1.2724,-.3114,1.6271;-.1199,-.3501,1.0943;2.2801,.294,.6708;-.5609,-1.4609,.375;-.9815,.7245,1.3151;-2.2838,.6883,.8167;-1.8632,-1.4971,-.1234;-2.7245,-.4224,.0972;2.9686,-.4527,-.2398;2.5241,1.637,.7047;4.0348,1.4139,-.9791;-3.1123,2.7875,.0666;-2.8775,-3.6476,-.0779;-4.1465,-.5811,-1.8025;1.7967,-2.207,-.3251;3.5233,-2.4882,-.3251;5.7715,1.4841,-2.1703;4.8308,2.959,-2.1703;1.236,.3541,2.4896;1.5647,-1.3537,1.7549;.1123,-2.3007,.2025;-.6371,1.5925,1.8773;1.9882,2.2581,1.4223;-3.1099,3.7541,.5704;-2.2225,2.7006,-.557;-4.0025,2.705,-.557;-2.7657,-3.4492,.988;-3.9367,-3.7151,-.3259;-2.3856,-4.5883,-.3259;-4.1751,-1.6363,-2.0741;-5.0742,-.1006,-2.1133;-3.304,-.1006,-2.3; 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 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 21 21 21 13 19 14 20 15 21 16 18 17 18 16 22 23 18 24 25 9 10 26 27 11 12 16 17 14 28 13 29 15 15 30 31 32 33 34 35 36 37 38 39 1.3623 1.4262 1.3623 1.4262 1.3635 1.4257 1.3493 1.3467 1.3492 1.3466 1.4167 1.01 1.01 1.4119 1.01 1.01 1.4913 1.5154 1.09 1.09 1.3948 1.3949 1.3641 1.3654 1.3949 1.09 1.3949 1.09 1.3948 1.3949 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 14 15 16 17 16 16 22 18 18 24 9 9 9 10 10 26 8 8 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 4 4 6 5 5 10 4 4 5 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 18 18 22 23 23 24 25 25 10 26 27 26 27 27 11 12 12 16 17 17 14 28 28 13 29 29 12 15 15 11 15 15 13 14 14 6 10 10 10 30 30 5 7 7 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.0253 117.0259 116.9889 114.959 114.961 119.9998 119.9995 120.0007 120.0003 120.0001 119.9995 113.9347 105.5079 105.5073 106.1235 106.123 120.0006 120.0037 120.0043 119.992 122.5604 119.7434 117.6961 120.0056 119.9952 119.9992 120.0025 119.9998 119.9977 119.4089 120.5899 120.0011 119.4032 120.5968 120.0 120.0008 120.0005 119.9987 118.036 122.7334 119.2306 122.7057 118.0219 119.2723 126.9447 116.5239 116.5314 109.4712 109.4708 109.4714 109.4711 109.4714 109.4714 109.4712 109.4713 109.4711 109.4717 109.4713 109.4707 109.4713 109.4713 109.4707 109.4719 109.471 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 18 18 16 16 18 18 17 17 22 22 23 23 24 24 25 25 10 10 26 26 27 27 9 9 26 26 27 27 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 28 28 9 9 29 29 1 1 12 12 2 2 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 19 19 19 14 14 20 20 20 15 15 21 21 21 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 12 15 31 32 33 11 15 34 35 36 13 14 37 38 39 6 10 5 7 10 30 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 28 14 28 13 29 13 29 4 6 4 6 5 30 5 30 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 13 89.9937 -89.9939 -136.603 -16.6034 103.3967 89.9753 -90.0035 -8.1026 111.898 -128.1027 120.0086 -60.0116 89.1446 -150.8545 -30.8548 -179.9739 -0.0081 0.0012 -179.9884 -0.0045 179.9954 0.0049 179.9945 -132.2295 47.8035 47.7692 -132.1978 -31.0687 148.9406 148.9321 -31.0587 90.0057 -89.9992 -153.9877 26.0074 -26.0 153.9951 -90.0118 89.9988 154.3418 -25.6475 25.6335 -154.3559 -179.9966 0.0026 0.0082 -179.9925 179.9971 -0.0029 -0.0078 179.9922 -179.9811 -0.0158 0.0085 179.9738 179.9882 -0.0117 -0.0017 179.9984 -179.9746 0.0043 0.0261 -179.995 -179.9928 -0.0051 0.0072 179.9949 -0.0151 -179.9948 179.9974 0.0176 -0.0184 179.9614 -179.997 -0.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 92 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00283 0.00381 0.00438 0.00522 0.00609 0.00942 0.01035 0.01273 0.01556 0.01622 0.01661 0.01807 0.01971 0.02103 0.02158 0.02171 0.02196 0.02269 0.02346 0.02419 0.02534 0.02559 0.02635 0.02982 0.03359 0.03435 0.04553 0.05164 0.06173 0.09715 0.10129 0.10194 0.10372 0.10626 0.10706 0.10712 0.13526 0.14300 0.15270 0.15508 0.15730 0.15862 0.15945 0.15978 0.16004 0.16026 0.16070 0.16204 0.16266 0.16358 0.16484 0.16847 0.17737 0.20716 0.21812 0.22282 0.23111 0.23481 0.23723 0.24402 0.24701 0.25001 0.25032 0.25316 0.25408 0.26001 0.26114 0.27814 0.30358 0.30902 0.33952 0.34339 0.34496 0.34731 0.34756 0.34788 0.34803 0.34813 0.34814 0.34827 0.34842 0.34862 0.34925 0.34934 0.35199 0.36536 0.37466 0.41024 0.41297 0.41719 0.42318 0.43850 0.44028 0.45097 0.45338 0.45899 0.45988 0.46183 0.47128 0.47311 0.47769 0.49515 0.50715 0.51120 0.52203 0.53625 0.54548 0.55096 0.57428 0.68363 -8.89871083e-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 R40 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 2.58807 2.71110 2.60737 2.71684 2.60183 2.72199 2.53516 2.54068 2.53861 2.54241 2.58255 1.90874 1.90971 2.59366 1.90765 1.90772 2.88230 2.85556 2.07322 2.07389 2.64445 2.64052 2.68838 2.61890 2.63823 2.05241 2.64272 2.05089 2.66648 2.65866 2.06050 2.06321 2.07030 2.06206 2.07112 2.06683 2.06197 2.06328 2.06162 2.07026 2.08197 2.00006 2.02160 2.04029 2.00190 2.06846 2.01759 2.01617 2.02638 2.02064 2.02162 2.01203 1.90040 1.89180 1.88480 1.91848 1.84949 2.10462 2.10925 2.06913 2.14495 2.13814 1.99983 2.10569 2.11442 2.06285 2.12049 2.10762 2.05499 2.02741 2.16124 2.09303 2.06762 2.10493 2.11050 2.09253 2.12106 2.06737 2.03378 2.12976 2.11896 2.18374 2.02113 2.07831 2.21076 2.03286 2.03909 1.84579 1.93704 1.94878 1.90268 1.91572 1.91239 1.92949 1.94126 1.85479 1.91278 1.91008 1.91455 1.93902 1.85030 1.93021 1.91888 1.91498 1.90943 2.36721 -0.83352 -2.80147 -0.74047 1.39878 1.87679 -1.28209 -1.05658 1.07261 -3.12768 2.05026 -1.16422 1.04655 3.13070 -1.08440 -3.09986 0.00257 -0.01315 3.09393 -0.00320 3.13492 0.01335 -3.09363 -2.74842 0.43208 -0.24378 2.93672 0.35891 -2.81369 2.81704 -0.35557 2.28198 -0.88056 -1.88054 1.24010 0.12386 -3.03868 -1.14471 2.02280 3.00941 -0.10627 0.99927 -2.11641 3.11516 -0.00334 -0.00596 -3.12446 -3.12583 0.03000 -0.00477 -3.13212 -3.11174 -0.01120 0.00583 3.10636 3.11214 -0.02588 -0.00553 3.13964 -3.14036 0.01858 -0.02119 3.13775 3.08795 0.00303 -0.06747 3.13079 -0.00019 -3.07113 3.08016 0.00922 0.06962 3.13935 -3.08969 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2.58807 2.71110 2.60737 2.71684 2.60183 2.72199 2.53516 2.54068 2.53861 2.54241 2.58255 1.90874 1.90971 2.59366 1.90765 1.90772 2.88230 2.85556 2.07322 2.07389 2.64445 2.64052 2.68838 2.61890 2.63823 2.05241 2.64272 2.05089 2.66648 2.65866 2.06050 2.06321 2.07030 2.06206 2.07112 2.06683 2.06197 2.06328 2.06162 2.07026 2.08197 2.00005 2.02161 2.04029 2.00190 2.06846 2.01759 2.01616 2.02639 2.02064 2.02163 2.01203 1.90040 1.89180 1.88480 1.91848 1.84949 2.10462 2.10925 2.06913 2.14495 2.13814 1.99983 2.10569 2.11442 2.06285 2.12049 2.10762 2.05499 2.02741 2.16124 2.09303 2.06762 2.10493 2.11050 2.09253 2.12106 2.06737 2.03378 2.12976 2.11896 2.18374 2.02113 2.07831 2.21076 2.03286 2.03909 1.84579 1.93704 1.94878 1.90268 1.91572 1.91239 1.92949 1.94126 1.85479 1.91278 1.91008 1.91455 1.93902 1.85030 1.93021 1.91888 1.91498 1.90943 2.36721 -0.83352 -2.80147 -0.74046 1.39879 1.87678 -1.28210 -1.05659 1.07261 -3.12768 2.05026 -1.16422 1.04654 3.13069 -1.08441 -3.09986 0.00257 -0.01315 3.09393 -0.00320 3.13492 0.01335 -3.09363 -2.74841 0.43209 -0.24379 2.93671 0.35891 -2.81370 2.81704 -0.35557 2.28197 -0.88056 -1.88055 1.24010 0.12386 -3.03868 -1.14471 2.02280 3.00941 -0.10627 0.99927 -2.11641 3.11516 -0.00334 -0.00596 -3.12446 -3.12583 0.03000 -0.00477 -3.13212 -3.11174 -0.01121 0.00583 3.10636 3.11214 -0.02588 -0.00553 3.13964 -3.14036 0.01858 -0.02119 3.13775 3.08795 0.00303 -0.06747 3.13079 -0.00020 -3.07113 3.08015 0.00922 0.06963 3.13935 -3.08968 -0.01996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000030 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.515611e-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 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 21 21 21 13 19 14 20 15 21 16 18 17 18 16 22 23 18 24 25 9 10 26 27 11 12 16 17 14 28 13 29 15 15 30 31 32 33 34 35 36 37 38 39 1.3695 1.4347 1.3798 1.4377 1.3768 1.4404 1.3415 1.3445 1.3434 1.3454 1.3666 1.0101 1.0106 1.3725 1.0095 1.0095 1.5252 1.5111 1.0971 1.0975 1.3994 1.3973 1.4226 1.3859 1.3961 1.0861 1.3985 1.0853 1.411 1.4069 1.0904 1.0918 1.0956 1.0912 1.096 1.0937 1.0911 1.0918 1.091 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 15 16 17 16 16 22 18 18 24 9 9 9 10 10 26 8 8 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 4 4 6 5 5 10 4 4 5 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 18 18 22 23 23 24 25 25 10 26 27 26 27 27 11 12 12 16 17 17 14 28 28 13 29 29 12 15 15 11 15 15 13 14 14 6 10 10 10 30 30 5 7 7 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.2881 114.5947 115.8294 116.9002 114.7003 118.5141 115.5995 115.5178 116.1033 115.774 115.8306 115.2808 108.8847 108.3923 107.9909 109.9208 105.9682 120.586 120.8512 118.5523 122.8966 122.5064 114.5821 120.6469 121.1476 118.1927 121.4952 120.7577 117.7423 116.1618 123.8302 119.9219 118.466 120.6037 120.9228 119.893 121.5277 118.4514 116.5268 122.0265 121.4077 125.119 115.8022 119.0785 126.667 116.4741 116.8314 105.7559 110.9841 111.6568 109.0158 109.7626 109.5718 110.5514 111.2262 106.2718 109.5942 109.4393 109.6955 111.0978 106.0145 110.5926 109.9435 109.7202 109.4021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 18 18 16 16 18 18 17 17 22 22 23 23 24 24 25 25 10 10 26 26 27 27 9 9 26 26 27 27 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 28 28 9 9 29 29 1 1 12 12 2 2 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 19 19 19 14 14 20 20 20 15 15 21 21 21 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 12 15 31 32 33 11 15 34 35 36 13 14 37 38 39 6 10 5 7 10 30 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 28 14 28 13 29 13 29 4 6 4 6 5 30 5 30 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 135.6313 -47.7569 -160.5126 -42.4257 80.1443 107.5324 -73.4583 -60.5377 61.4563 -179.2028 117.471 -66.7049 59.9631 179.376 -62.1318 -177.6087 0.1471 -0.7537 177.2694 -0.1831 179.6178 0.765 -177.2518 -157.4728 24.7565 -13.9675 168.2618 20.5642 -161.2128 161.4044 -20.3726 130.7478 -50.4525 -107.7472 71.0526 7.0968 -174.1034 -65.5869 115.8979 172.4265 -6.0888 57.2541 -121.2612 178.4856 -0.1912 -0.3413 -179.0181 -179.0971 1.719 -0.2734 -179.4573 -178.2893 -0.642 0.3338 177.9811 178.3123 -1.4826 -0.3168 179.8883 -179.9295 1.0644 -1.2144 179.7796 176.9264 0.1736 -3.8659 179.3813 -0.0111 -175.9628 176.48 0.5283 3.9892 179.8716 -177.026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1149,1.7445,1.0394;-2.2811,-2.5883,-.8238;-3.9975,-.4578,-.39;3.8668,.0826,-1.0927;3.4081,2.2383,-.1183;2.7411,-1.8496,-.3027;4.9675,2.0088,-1.8565;1.2724,-.3114,1.6271;-.1199,-.3501,1.0943;2.2801,.294,.6708;-.5609,-1.4609,.375;-.9815,.7245,1.3151;-2.2838,.6883,.8167;-1.8632,-1.4971,-.1234;-2.7245,-.4224,.0972;2.9686,-.4527,-.2398;2.5241,1.637,.7047;4.0348,1.4139,-.9791;-3.1123,2.7875,.0666;-2.8775,-3.6476,-.0779;-4.1465,-.5811,-1.8025;1.7967,-2.207,-.3251;3.5233,-2.4882,-.3251;5.7715,1.4841,-2.1703;4.8308,2.959,-2.1703;1.236,.3541,2.4896;1.5647,-1.3537,1.7549;.1123,-2.3007,.2025;-.6371,1.5925,1.8773;1.9882,2.2581,1.4223;-3.1099,3.7541,.5704;-2.2225,2.7006,-.557;-4.0025,2.705,-.557;-2.7657,-3.4492,.988;-3.9367,-3.7151,-.3259;-2.3856,-4.5883,-.3259;-4.1751,-1.6363,-2.0741;-5.0742,-.1006,-2.1133;-3.304,-.1006,-2.3; 0.000000 4.789545 0.000000 2.769881 2.770035 0.000000 7.486754 6.708431 7.914103 0.000000 6.643307 7.494079 7.885798 2.409733 0.000000 7.000826 5.102949 6.881392 2.371626 4.146077 0.000000 8.589601 8.645402 9.413109 2.346340 2.346400 4.717892 0.000000 4.880648 4.880494 5.644676 3.779299 3.756132 2.871830 5.583216 0.000000 3.655159 3.655055 4.153342 4.567677 4.540593 3.519311 6.336654 1.491334 0.000000 5.598727 5.598797 6.410840 2.381600 2.382283 2.399046 4.068129 1.515419 2.520775 0.000000 4.151962 2.380676 3.660850 4.913304 5.447930 3.393150 6.897921 2.500009 1.394836 3.352349 0.000000 2.380730 4.151991 3.660849 5.451176 4.859498 4.806377 6.862878 2.500106 1.394941 3.352377 2.415921 0.000000 1.362322 3.664335 2.388840 6.468517 5.972762 5.739625 7.840310 3.781888 2.416095 4.583182 2.789688 1.394890 0.000000 3.664272 1.362336 2.388847 6.022205 6.460583 4.621204 7.871002 3.781832 2.416046 4.583167 1.394893 2.789704 2.415925 0.000000 2.394890 2.394995 1.363487 6.716871 6.688414 5.663037 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1.06023 1.06702 1.07421 1.08261 1.09690 1.12672 1.13190 1.14421 1.17012 1.18016 1.19261 1.20585 1.22113 1.22180 1.23228 1.26221 1.27211 1.28409 1.30068 1.31617 1.32752 1.34115 1.35127 1.35693 1.35904 1.37209 1.38916 1.39583 1.40049 1.41724 1.43439 1.43640 1.45469 1.46502 1.49322 1.50171 1.51465 1.53713 1.56223 1.58089 1.59275 1.63508 1.63939 1.65031 1.66691 1.68527 1.70487 1.73903 1.74530 1.75105 1.76748 1.77851 1.78300 1.79744 1.80893 1.81594 1.82907 1.84435 1.85345 1.86579 1.87091 1.88365 1.89232 1.91038 1.91681 1.92490 1.93416 1.93960 1.94898 1.95203 1.96082 1.96632 1.97245 1.97826 1.98584 2.02111 2.02584 2.03164 2.03650 2.03802 2.05727 2.06428 2.06837 2.07354 2.07522 2.08278 2.08472 2.08616 2.09662 2.11142 2.12823 2.13111 2.14154 2.16229 2.16733 2.18061 2.20761 2.21883 2.22644 2.23004 2.27270 2.28011 2.29195 2.30212 2.31059 2.32680 2.34107 2.34783 2.35411 2.36028 2.37072 2.37903 2.40905 2.42781 2.43186 2.45676 2.46609 2.48000 2.48690 2.50269 2.50976 2.51440 2.52369 2.54035 2.54675 2.56443 2.57007 2.57159 2.57702 2.58665 2.60060 2.60390 2.61948 2.63335 2.63938 2.64705 2.65954 2.67310 2.68489 2.68876 2.71394 2.72883 2.74033 2.74987 2.75641 2.76123 2.77024 2.79570 2.79632 2.80887 2.82789 2.84037 2.85062 2.85336 2.85825 2.86922 2.88276 2.89599 2.90970 2.96685 2.97106 3.00227 3.04037 3.04181 3.06024 3.09384 3.13666 3.14569 3.19661 3.20370 3.22372 3.22652 3.24590 3.25328 3.27889 3.33197 3.34950 3.36195 3.39215 3.41788 3.42265 3.43780 3.44093 3.44496 3.46444 3.47576 3.54450 3.58320 3.59795 3.69509 3.92966 4.00638 4.07148 4.12049 4.13340 4.17020 4.18369 4.23990 4.30517 4.33442 4.34448 4.35368 4.40304 4.42032 4.44062 4.47018 4.55354 4.58835 4.66833 4.73769 5.08191 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 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.550638 -0.551884 -0.551217 -0.575507 -0.533355 -0.650679 -0.638023 -0.320608 0.094929 0.091626 -0.188721 -0.163970 0.307480 0.304174 0.278862 0.448159 0.046022 0.597823 -0.085694 -0.089109 -0.093159 0.286481 0.286409 0.284633 0.284727 0.133400 0.123175 0.101507 0.095888 0.104012 0.125209 0.117084 0.131381 0.116523 0.126298 0.128812 0.132932 0.129185 0.115835 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9854 -1.5216 -3.0912 5.2682 -124.9038 -112.9347 -111.5901 6.1004 0.8309 -10.1092 -8.4276 3.5415 4.8861 6.1004 0.8309 -10.1092 -145.1096 19.2636 -18.5137 -3.4290 4.8502 -67.4418 -6.9254 -0.3414 -15.8931 -12.2095 -7103.7750 -2026.1080 -773.2445 -606.0830 -154.4525 -707.8292 -33.3212 -101.8004 90.0923 -1224.0075 -1200.6271 -478.3785 -172.0801 -138.4163 -271.0636 0 -989.0298694 8.999E-9 6.13E-7 -6.265723,2.6330278,3.6326952,4.5354849,0.6177817,-7.5159778 C01 [X(C14H18N4O3)] -1.5679686 -0.5986288 -1.2161852 0.000000541 -0.000000518 0.000001355 -0.000000208 0.000000352 0.000000466 -0.000000368 0.000000279 0.000001240 -0.000000111 0.000000403 -0.000001228 -0.000000049 -0.000000349 -0.000000781 -0.000000104 -0.000000293 -0.000000865 -0.000000060 0.000000590 -0.000001479 0.000000417 -0.000000014 -0.000000781 0.000000594 -0.000000036 0.000000026 0.000000254 -0.000000197 -0.000000995 0.000000051 -0.000000011 -0.000000146 0.000000378 -0.000000124 0.000000267 -0.000000525 0.000000327 0.000000207 -0.000000437 -0.000000437 0.000000217 0.000000938 -0.000000337 0.000000671 -0.000000470 0.000000303 -0.000000288 0.000000978 0.000000322 -0.000001114 -0.000000286 -0.000000333 -0.000001351 -0.000000963 0.000000381 0.000000380 0.000000658 -0.000000025 0.000000431 -0.000000391 -0.000000061 0.000000817 -0.000000347 0.000000186 -0.000000679 -0.000000749 0.000000340 -0.000001003 -0.000000660 -0.000000106 -0.000001377 -0.000000218 -0.000000087 -0.000001179 0.000000845 -0.000000292 -0.000000462 0.000000428 -0.000000254 -0.000000701 0.000000295 -0.000000179 -0.000000310 0.000000357 -0.000000094 0.000000128 0.000000687 -0.000000302 -0.000000733 -0.000000157 0.000000013 0.000001286 -0.000000441 0.000000094 0.000001013 -0.000000026 0.000000125 0.000001354 0.000000571 -0.000000249 0.000000590 0.000000236 -0.000000011 0.000000938 0.000000154 -0.000000043 0.000000703 -0.000000537 0.000000194 0.000000961 -0.000000536 0.000000101 0.000001406 -0.000000740 0.000000339 0.000001014 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4116,1.9316,.2403;-2.5892,-2.9201,-.1334;-3.8943,-.4245,-.4165;3.8001,.8004,-1.1689;4.0699,2.0338,.8765;2.3692,-.9961,-1.3419;5.3254,2.5276,-1.0051;1.51,-.7132,1.4737;.0842,-.6387,.9371;2.5083,.1847,.7804;-.6203,-1.8062,.623;-.5557,.5925,.7718;-1.869,.6755,.2986;-1.9363,-1.7408,.1615;-2.5781,-.5021,-.02;2.8868,.0136,-.5802;3.1517,1.2253,1.4314;4.3507,1.7652,-.4115;-3.1514,2.3232,-.9248;-3.6083,-3.2919,.8101;-4.1765,-.8898,-1.7502;1.4703,-1.3801,-1.0872;2.5494,-.931,-2.3341;5.3311,2.534,-2.0146;5.5248,3.4107,-.5585;1.5025,-.4524,2.5393;1.8458,-1.7567,1.4207;-.1694,-2.786,.7505;-.0399,1.5206,.9962;2.9152,1.423,2.4772;-3.173,3.4147,-.9093;-2.6489,1.9891,-1.8392;-4.1705,1.9337,-.9046;-3.1767,-3.4308,1.8079;-4.4004,-2.5391,.8546;-4.0203,-4.2389,.4577;-3.9026,-1.9403,-1.8661;-5.2515,-.7679,-1.8904;-3.642,-.2845,-2.4906; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4116,1.9316,.2403;-2.5892,-2.9201,-.1334;-3.8943,-.4245,-.4165;3.8001,.8004,-1.1689;4.0699,2.0338,.8765;2.3692,-.9961,-1.3419;5.3254,2.5276,-1.0051;1.51,-.7132,1.4737;.0842,-.6387,.9371;2.5083,.1847,.7804;-.6203,-1.8062,.623;-.5557,.5925,.7718;-1.869,.6755,.2986;-1.9363,-1.7408,.1615;-2.5781,-.5021,-.02;2.8868,.0136,-.5802;3.1517,1.2253,1.4314;4.3507,1.7652,-.4115;-3.1514,2.3232,-.9248;-3.6083,-3.2919,.8101;-4.1765,-.8898,-1.7502;1.4703,-1.3801,-1.0872;2.5494,-.931,-2.3341;5.3311,2.534,-2.0146;5.5248,3.4107,-.5585;1.5025,-.4524,2.5393;1.8458,-1.7567,1.4207;-.1694,-2.786,.7505;-.0399,1.5206,.9962;2.9152,1.423,2.4772;-3.173,3.4147,-.9093;-2.6489,1.9891,-1.8392;-4.1705,1.9337,-.9046;-3.1767,-3.4308,1.8079;-4.4004,-2.5391,.8546;-4.0203,-4.2389,.4577;-3.9026,-1.9403,-1.8661;-5.2515,-.7679,-1.8904;-3.642,-.2845,-2.4906; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 21 21 21 13 19 14 20 15 21 16 18 17 18 16 22 23 18 24 25 9 10 26 27 11 12 16 17 14 28 13 29 15 15 30 31 32 33 34 35 36 37 38 39 1.3695 1.4347 1.3798 1.4377 1.3768 1.4404 1.3415 1.3445 1.3434 1.3454 1.3666 1.0101 1.0106 1.3725 1.0095 1.0095 1.5252 1.5111 1.0971 1.0975 1.3994 1.3973 1.4226 1.3859 1.3961 1.0861 1.3985 1.0853 1.411 1.4069 1.0904 1.0918 1.0956 1.0912 1.096 1.0937 1.0911 1.0918 1.091 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 14 15 16 17 16 16 22 18 18 24 9 9 9 10 10 26 8 8 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 4 4 6 5 5 10 4 4 5 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 18 18 22 23 23 24 25 25 10 26 27 26 27 27 11 12 12 16 17 17 14 28 28 13 29 29 12 15 15 11 15 15 13 14 14 6 10 10 10 30 30 5 7 7 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.2881 114.5947 115.8294 116.9002 114.7003 118.5141 115.5995 115.5178 116.1033 115.774 115.8306 115.2808 108.8847 108.3923 107.9909 109.9208 105.9682 120.586 120.8512 118.5523 122.8966 122.5064 114.5821 120.6469 121.1476 118.1927 121.4952 120.7577 117.7423 116.1618 123.8302 119.9219 118.466 120.6037 120.9228 119.893 121.5277 118.4514 116.5268 122.0265 121.4077 125.119 115.8022 119.0785 126.667 116.4741 116.8314 105.7559 110.9841 111.6568 109.0158 109.7626 109.5718 110.5514 111.2262 106.2718 109.5942 109.4393 109.6955 111.0978 106.0145 110.5926 109.9435 109.7202 109.4021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 18 18 16 16 18 18 17 17 22 22 23 23 24 24 25 25 10 10 26 26 27 27 9 9 26 26 27 27 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 28 28 9 9 29 29 1 1 12 12 2 2 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 19 19 19 14 14 20 20 20 15 15 21 21 21 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 12 15 31 32 33 11 15 34 35 36 13 14 37 38 39 6 10 5 7 10 30 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 28 14 28 13 29 13 29 4 6 4 6 5 30 5 30 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 13 135.6313 -47.7569 -160.5126 -42.4257 80.1443 107.5324 -73.4583 -60.5377 61.4563 -179.2028 117.471 -66.7049 59.9631 179.376 -62.1318 -177.6087 0.1471 -0.7537 177.2694 -0.1831 179.6178 0.765 -177.2518 -157.4728 24.7565 -13.9675 168.2618 20.5642 -161.2128 161.4044 -20.3726 130.7478 -50.4525 -107.7472 71.0526 7.0968 -174.1034 -65.5869 115.8979 172.4265 -6.0888 57.2541 -121.2612 178.4856 -0.1912 -0.3413 -179.0181 -179.0971 1.719 -0.2734 -179.4573 -178.2893 -0.642 0.3338 177.9811 178.3123 -1.4826 -0.3168 179.8883 -179.9295 1.0644 -1.2144 179.7796 176.9264 0.1736 -3.8659 179.3813 -0.0111 -175.9628 176.48 0.5283 3.9892 179.8716 -177.026 -1.1436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00291 0.00330 0.00403 0.00419 0.00482 0.00703 0.00876 0.01014 0.01058 0.01292 0.01323 0.01571 0.01624 0.01654 0.01839 0.02034 0.02080 0.02094 0.02296 0.02510 0.02519 0.02693 0.03161 0.03436 0.03876 0.03958 0.05100 0.05169 0.05318 0.08688 0.08732 0.08755 0.08802 0.08820 0.08830 0.08873 0.11107 0.11403 0.11870 0.11974 0.12501 0.12599 0.12702 0.12765 0.12960 0.13284 0.13912 0.17349 0.17746 0.18131 0.18233 0.18316 0.18531 0.18718 0.18798 0.18933 0.19067 0.19397 0.19866 0.20172 0.20588 0.20941 0.21058 0.21597 0.22398 0.22823 0.24757 0.25907 0.26459 0.28301 0.28974 0.31282 0.32568 0.32812 0.33045 0.33168 0.33581 0.33742 0.33835 0.34114 0.34338 0.34451 0.34628 0.34811 0.35596 0.35778 0.36284 0.36323 0.36515 0.37475 0.38080 0.38219 0.38890 0.39364 0.40544 0.43922 0.45793 0.46146 0.46440 0.47040 0.47479 0.47704 0.48043 0.48065 0.49470 0.51461 0.51884 0.55573 0.56365 0.58994 Angle between quadratic step and forces= 75.21 degrees. 1 2 0.00002916 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.58807 2.71110 2.60737 2.71684 2.60183 2.72199 2.53516 2.54068 2.53861 2.54241 2.58255 1.90874 1.90971 2.59366 1.90765 1.90772 2.88230 2.85556 2.07322 2.07389 2.64445 2.64052 2.68838 2.61890 2.63823 2.05241 2.64272 2.05089 2.66648 2.65866 2.06050 2.06321 2.07030 2.06206 2.07112 2.06683 2.06197 2.06328 2.06162 2.07026 2.08197 2.00006 2.02160 2.04029 2.00190 2.06846 2.01759 2.01617 2.02638 2.02064 2.02162 2.01203 1.90040 1.89180 1.88480 1.91848 1.84949 2.10462 2.10925 2.06913 2.14495 2.13814 1.99983 2.10569 2.11442 2.06285 2.12049 2.10762 2.05499 2.02741 2.16124 2.09303 2.06762 2.10493 2.11050 2.09253 2.12106 2.06737 2.03378 2.12976 2.11896 2.18374 2.02113 2.07831 2.21076 2.03286 2.03909 1.84579 1.93704 1.94878 1.90268 1.91572 1.91239 1.92949 1.94126 1.85479 1.91278 1.91008 1.91455 1.93902 1.85030 1.93021 1.91888 1.91498 1.90943 2.36721 -0.83352 -2.80147 -0.74047 1.39878 1.87679 -1.28209 -1.05658 1.07261 -3.12768 2.05026 -1.16422 1.04655 3.13070 -1.08440 -3.09986 0.00257 -0.01315 3.09393 -0.00320 3.13492 0.01335 -3.09363 -2.74842 0.43208 -0.24378 2.93672 0.35891 -2.81369 2.81704 -0.35557 2.28198 -0.88056 -1.88054 1.24010 0.12386 -3.03868 -1.14471 2.02280 3.00941 -0.10627 0.99927 -2.11641 3.11516 -0.00334 -0.00596 -3.12446 -3.12583 0.03000 -0.00477 -3.13212 -3.11174 -0.01120 0.00583 3.10636 3.11214 -0.02588 -0.00553 3.13964 -3.14036 0.01858 -0.02119 3.13775 3.08795 0.00303 -0.06747 3.13079 -0.00019 -3.07113 3.08016 0.00922 0.06962 3.13935 -3.08969 -0.01996 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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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2.64052 2.68838 2.61890 2.63823 2.05241 2.64272 2.05089 2.66648 2.65866 2.06050 2.06321 2.07030 2.06206 2.07112 2.06683 2.06197 2.06328 2.06162 2.07026 2.08197 2.00005 2.02160 2.04029 2.00190 2.06846 2.01759 2.01616 2.02638 2.02064 2.02163 2.01203 1.90040 1.89180 1.88480 1.91848 1.84949 2.10462 2.10925 2.06913 2.14495 2.13814 1.99983 2.10569 2.11442 2.06285 2.12049 2.10762 2.05499 2.02741 2.16124 2.09303 2.06762 2.10493 2.11050 2.09253 2.12106 2.06737 2.03378 2.12976 2.11896 2.18374 2.02113 2.07831 2.21076 2.03286 2.03909 1.84579 1.93704 1.94878 1.90269 1.91572 1.91239 1.92949 1.94126 1.85479 1.91278 1.91008 1.91455 1.93902 1.85030 1.93020 1.91888 1.91498 1.90943 2.36721 -0.83352 -2.80147 -0.74046 1.39879 1.87678 -1.28211 -1.05659 1.07260 -3.12769 2.05026 -1.16422 1.04652 3.13067 -1.08444 -3.09985 0.00257 -0.01316 3.09393 -0.00319 3.13492 0.01335 -3.09363 -2.74840 0.43210 -0.24379 2.93671 0.35891 -2.81370 2.81704 -0.35557 2.28195 -0.88059 -1.88057 1.24007 0.12383 -3.03870 -1.14470 2.02280 3.00941 -0.10627 0.99927 -2.11641 3.11517 -0.00333 -0.00596 -3.12446 -3.12584 0.03000 -0.00477 -3.13212 -3.11174 -0.01121 0.00583 3.10635 3.11214 -0.02587 -0.00553 3.13964 -3.14036 0.01858 -0.02119 3.13775 3.08795 0.00303 -0.06747 3.13079 -0.00020 -3.07113 3.08015 0.00922 0.06963 3.13935 -3.08968 -0.01996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000084 0.000029 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.410912e-11 6-31G(d,p) (6D, 7F) 39 39 39 1.00e+00 60 F 0.000000 4.869302 0.000000 2.860250 2.830516 0.000000 6.469233 7.465717 7.827569 0.000000 6.513444 8.360863 8.434698 2.403744 0.000000 5.825029 5.454081 6.357251 2.303271 4.122451 0.000000 7.859269 9.647673 9.698720 2.310109 2.315334 4.611889 0.000000 4.888329 4.925056 5.732683 3.810388 3.802101 2.957328 5.586132 0.000000 3.649803 3.673950 4.208013 4.507087 4.799086 3.246925 6.423967 1.525245 0.000000 5.248683 6.038068 6.541953 2.418232 2.422248 2.432668 4.075996 1.511095 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4.279735 4.018399 3.273508 8.280106 9.253187 10.040223 3.859768 4.045189 1.090961 6.797292 7.815263 11.086451 11.634566 8.083225 7.893888 6.072515 6.382040 9.516898 4.772503 3.791772 3.072273 5.007300 3.375840 4.367728 1.787428 0.000000 3.726038 3.689328 2.094051 7.636058 8.728471 6.161203 9.514733 6.514861 5.075413 6.981835 4.597890 4.575834 3.441637 3.473336 2.698699 6.809144 7.988538 8.509262 3.081061 4.465426 1.095536 5.413479 6.227055 9.417391 10.070655 7.196842 6.897988 5.368561 5.328401 8.401935 4.050320 2.565208 2.777652 5.347174 4.104677 4.946924 1.788726 1.784507 0.000000 0.5929057 0.1544964 0.1395797 1 -989.029869419 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.53D-14 1.00D-09 XBig12= 2.06D+02 6.55D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.53D-14 1.00D-09 XBig12= 3.68D+01 8.25D-01. 117 vectors produced by pass 2 Test12= 2.53D-14 1.00D-09 XBig12= 2.74D-01 4.64D-02. 117 vectors produced by pass 3 Test12= 2.53D-14 1.00D-09 XBig12= 9.11D-04 3.14D-03. 117 vectors produced by pass 4 Test12= 2.53D-14 1.00D-09 XBig12= 1.43D-06 8.89D-05. 86 vectors produced by pass 5 Test12= 2.53D-14 1.00D-09 XBig12= 1.21D-09 2.28D-06. 20 vectors produced by pass 6 Test12= 2.53D-14 1.00D-09 XBig12= 9.39D-13 8.14D-08. 3 vectors produced by pass 7 Test12= 2.53D-14 1.00D-09 XBig12= 8.62D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 694 with 120 vectors. Isotropic polarizability for W= 0.000000 243.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5613.700S Wed Jun 5 00:51:14 2019 -14.31895 -14.31547 -10.28273 -10.26969 -10.25120 -10.24740 -10.24557 -10.23141 -10.23110 -10.23090 -10.22544 -10.20408 -10.19952 -10.19037 -10.18883 -10.18682 -1.06814 -1.05281 -1.03913 -0.99520 -0.93648 -0.88796 -0.85939 -0.85409 -0.79824 -0.75912 -0.75287 -0.71224 -0.69424 -0.68202 -0.66595 -0.64638 -0.62492 -0.60249 -0.58079 -0.55469 -0.54347 -0.52618 -0.51486 -0.50523 -0.50214 -0.48133 -0.47392 -0.46231 -0.45672 -0.45591 -0.45318 -0.44892 -0.44271 -0.43952 -0.43189 -0.42787 -0.42269 -0.39905 -0.39466 -0.38224 -0.37822 -0.36918 -0.35862 -0.35620 -0.34466 -0.32814 -0.31432 -0.30679 -0.30031 -0.29749 -0.26375 -0.25248 -0.24781 -0.23428 -0.22670 -0.21331 -0.01452 -0.00724 0.00201 0.01289 0.07054 0.09729 0.10385 0.11204 0.11473 0.11906 0.12456 0.13704 0.14065 0.14516 0.14699 0.15372 0.15750 0.16127 0.16450 0.16986 0.17166 0.17319 0.17701 0.18262 0.18614 0.19207 0.21581 0.22037 0.24287 0.24748 0.26864 0.27999 0.28586 0.29783 0.31688 0.32356 0.34060 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3.22372 3.22652 3.24590 3.25328 3.27889 3.33197 3.34950 3.36195 3.39215 3.41788 3.42265 3.43780 3.44093 3.44496 3.46444 3.47576 3.54450 3.58320 3.59795 3.69509 3.92966 4.00638 4.07148 4.12049 4.13340 4.17020 4.18369 4.23990 4.30517 4.33442 4.34448 4.35368 4.40304 4.42032 4.44062 4.47018 4.55354 4.58835 4.66833 4.73769 5.08191 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 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.550638 -0.551884 -0.551217 -0.575507 -0.533356 -0.650679 -0.638023 -0.320608 0.094931 0.091627 -0.188721 -0.163969 0.307479 0.304173 0.278861 0.448159 0.046021 0.597823 -0.085695 -0.089109 -0.093159 0.286481 0.286409 0.284634 0.284727 0.133400 0.123175 0.101506 0.095888 0.104012 0.125209 0.117084 0.131381 0.116523 0.126298 0.128812 0.132932 0.129185 0.115835 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.550638 -0.551884 -0.551217 -0.575507 -0.533356 -0.077789 -0.068662 -0.064034 0.094931 0.091627 -0.087214 -0.068082 0.307479 0.304173 0.278861 0.448159 0.150033 0.597823 0.287979 0.282525 0.284793 0.00000 274.849 54.821 259.989 16.335 3.687 195.453 296.815 54.501 311.853 17.209 19.088 235.228 -3.1923 -0.0008 -0.0003 0.0002 3.2282 6.7065 17.6935 33.6276 38.6967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5558 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