Gaussian 16 GINC-PERUTZ STUDENT NEW-compoundopt 6-31G** ES64L-G16RevA.03 26-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 (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 358.26729999999975 -1 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;6;7;8;9;10;2;3;4;5;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.148,.826,1.053;-2.188,-2.432,-1.725;-5.411,1.001,-1.019;-5.341,-1.057,-.041;1.579,-1.427,1.87;-2.691,-1.031,.107;.44,-1.512,-.149;3.949,-1.448,.523;4.889,-1.768,-.222;5.76,-2.067,-.896;-1.686,-.919,1.167;-2.839,1.35,.474;-3.299,.175,-.416;-.852,-1.952,.396;-2,-1.948,-.632;-3.71,1.588,1.715;-2.71,2.643,-.332;-4.777,-.056,-.456;1.562,-1.283,.649;2.784,-.852,-.147;2.87,.654,-.237;2.255,1.306,-1.293;3.562,1.353,.738;2.334,2.696,-1.377;3.641,2.743,.654;3.027,3.415,-.403;-2.061,-1.239,2.144;-2.951,.291,-1.451;-.76,-2.919,.906;-3.265,2.341,2.378;-4.702,1.961,1.439;-3.857,.673,2.3;-2.294,3.455,.276;-2.062,2.516,-1.207;-3.686,2.982,-.696;.531,-1.361,-1.151;2.705,-1.272,-1.161;1.711,.757,-2.056;4.037,.857,1.579;1.855,3.219,-2.199;4.178,3.304,1.414;3.088,4.497,-.467; g16 /usr/local/g16/l1.exe "/home/student/Silvia/azidocillin_-1/geom/Gau-604693.inp" -scrdir="/home/student/Silvia/azidocillin_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 11 12 15 18 18 19 11 13 15 14 19 36 9 20 10 14 27 13 16 17 18 28 15 29 30 31 32 33 34 35 20 21 37 22 23 24 38 25 39 26 40 26 41 42 1.8296 1.8626 1.2101 1.3551 1.2216 1.2296 1.465 1.4483 1.3655 1.4697 1.3958 1.0174 1.2414 1.4701 1.1412 1.5353 1.0943 1.5441 1.5347 1.5291 1.4965 1.0981 1.541 1.0971 1.0975 1.0952 1.0959 1.0964 1.0962 1.0954 1.5207 1.5111 1.1004 1.3851 1.385 1.3948 1.0861 1.3948 1.0858 1.395 1.0857 1.3949 1.0866 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 11 11 13 14 14 19 9 1 1 1 6 6 14 1 1 1 13 13 16 6 6 6 12 12 18 7 7 7 11 11 15 2 2 6 12 12 12 30 30 31 12 12 12 33 33 34 3 3 4 5 5 7 8 8 8 19 19 21 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 6 6 6 7 7 7 8 11 11 11 11 11 11 12 12 12 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 15 15 19 36 36 20 6 14 27 14 27 27 13 16 17 16 17 17 12 18 28 18 28 28 11 15 29 15 29 29 6 14 14 30 31 32 31 32 32 33 34 35 34 35 35 4 13 13 7 20 20 19 21 37 21 37 37 22 23 23 24 38 38 25 39 39 26 40 40 26 41 41 25 42 42 91.1875 119.0524 95.496 125.1846 122.9423 119.2284 117.8289 115.5341 103.271 116.7886 115.8036 87.5847 112.864 115.9601 103.6242 107.9091 108.9748 114.5196 111.3937 110.0583 107.484 107.2013 107.1748 115.2832 111.6213 107.705 117.5385 114.0011 111.2568 85.9043 113.9007 112.0158 132.7532 135.829 91.0142 111.3925 111.2909 112.2274 106.6083 107.7428 107.3009 111.467 111.879 111.2027 107.7075 107.0456 107.2953 124.3543 110.6585 124.9872 124.0312 122.8102 113.153 106.4587 112.71 108.7909 111.0606 108.4498 109.244 119.2924 119.3079 121.3997 119.333 121.3375 119.3295 119.2674 122.2295 118.4974 119.9837 120.046 119.9702 120.0529 120.026 119.9208 119.9634 120.0311 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A78 A79 8 8 9 9 10 10 40 40 -1 -2 180.5884 estimate D2E/DX2|estimate D2E/DX2 179.6087 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 11 11 11 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 36 36 36 14 14 36 36 9 9 9 1 1 1 6 6 6 27 27 27 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 6 6 12 12 28 28 7 7 11 11 29 29 5 5 5 7 7 7 8 8 19 19 37 37 20 20 23 23 20 20 22 22 21 21 38 38 21 21 39 39 22 22 40 40 23 23 41 41 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 20 20 20 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 14 27 13 16 17 1 14 27 1 14 27 12 18 28 12 18 28 2 14 2 14 11 15 29 11 15 29 5 20 5 20 19 21 37 7 15 29 7 15 29 7 15 29 6 18 28 6 18 28 6 18 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 6 2 6 2 6 8 21 37 8 21 37 22 23 22 23 22 23 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 42 31.3542 125.4012 -92.5257 -36.3752 85.434 -155.0763 -18.9505 -135.9208 106.8398 116.7455 -0.2249 -117.4642 -8.0948 -132.5846 112.0179 -129.8099 105.7002 -9.6972 -173.1594 0.2239 -41.4968 131.8865 73.4272 171.7061 -60.4503 -106.329 -8.0502 119.7934 0.1007 179.2593 179.8602 -0.9813 147.2031 -90.802 30.5174 11.5397 -103.4569 144.2503 115.1955 0.1989 -112.094 -130.4741 114.5293 2.2364 30.5364 149.9877 -86.7135 -86.743 32.7084 156.0072 147.555 -92.9936 30.3052 57.5775 176.4019 -63.33 172.3801 -68.7956 51.4726 -61.2236 57.6008 177.8689 -60.9379 59.7336 179.6949 -174.6553 -53.9838 65.9776 57.2079 177.8794 -62.1593 -175.9792 3.983 64.4136 -115.6242 -60.9354 119.0268 54.4195 -118.6062 172.8125 -0.2132 -73.0338 113.9405 34.4699 -88.5645 151.3831 -144.7004 92.2652 -27.7872 150.6503 -29.3489 -89.9905 90.0103 29.5889 -150.4103 -179.9912 0.1188 0.008 -179.882 179.9912 -0.891 -0.008 179.1098 -0.0186 -179.9101 179.8737 -0.0178 0.0186 179.7983 -179.1323 0.6474 0.0293 -179.9292 179.9209 -0.0376 -0.0293 179.9292 -179.8092 0.1493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 42 1.00e+00 60 F Berny optimization. local minimum Step number 58 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00235 0.00257 0.00307 0.00334 0.00354 0.00445 0.00676 0.00866 0.00996 0.01508 0.01619 0.01975 0.02148 0.02153 0.02158 0.02162 0.02187 0.02214 0.02246 0.02268 0.02468 0.03092 0.03603 0.04046 0.04216 0.04300 0.04494 0.05248 0.05425 0.05446 0.05581 0.05707 0.05916 0.06086 0.06256 0.06635 0.07132 0.07463 0.07654 0.08154 0.08249 0.08425 0.09504 0.10966 0.12331 0.12788 0.13997 0.14932 0.15296 0.15770 0.15889 0.15981 0.15992 0.15999 0.16006 0.16016 0.16030 0.16091 0.16233 0.16430 0.17205 0.18216 0.18666 0.19480 0.21318 0.21601 0.22002 0.22025 0.22405 0.22944 0.23654 0.24264 0.24447 0.24744 0.25404 0.25647 0.26512 0.27020 0.27666 0.28542 0.29270 0.30193 0.30485 0.30592 0.31277 0.32176 0.33712 0.33946 0.33974 0.34007 0.34088 0.34122 0.34172 0.34266 0.34312 0.34399 0.35210 0.35274 0.35321 0.35323 0.35328 0.35701 0.36144 0.37685 0.42454 0.43119 0.44954 0.46313 0.46379 0.46641 0.47328 0.47778 0.48181 0.60458 0.87604 0.91998 0.92493 0.99951 1.40814 -2.35416295e-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 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.47481 3.58259 2.29316 2.38179 2.36485 2.31662 2.77798 2.77181 2.60822 2.70784 2.57421 1.91169 2.33248 2.81689 2.15783 2.95288 2.06231 2.97194 2.90493 2.89177 2.96709 2.07082 2.94103 2.06218 2.06535 2.06698 2.06602 2.06794 2.06713 2.06647 2.90986 2.87828 2.07096 2.64411 2.65046 2.64007 2.05338 2.63376 2.05053 2.63678 2.05171 2.64270 2.05195 2.05189 1.56627 2.07344 1.63789 2.19585 2.13818 2.05665 2.08802 2.00512 1.81710 2.05857 1.94445 1.54476 2.01593 2.03668 1.83687 1.89136 1.90700 1.96135 1.93604 1.92797 1.86162 2.01416 1.86409 1.95576 1.89417 1.86937 2.08529 2.05089 1.88392 1.46248 1.97218 1.98516 2.30446 2.36940 1.60712 1.92765 1.90438 1.95429 1.89605 1.89466 1.88551 1.94603 1.94474 1.87893 1.89708 1.90204 1.89393 2.25083 1.98015 2.05215 2.16085 2.13352 1.98805 1.84558 1.97081 1.90325 1.92990 1.91091 1.90224 2.09536 2.10263 2.08516 2.09960 2.09108 2.09250 2.09678 2.08413 2.10227 2.09509 2.08976 2.09832 2.09798 2.08972 2.09549 2.09175 2.09603 2.09541 3.25057 3.09151 0.59749 2.27147 -1.58646 -0.60547 1.49615 -2.68538 -0.46990 -2.53777 1.66772 1.88499 -0.18289 -2.26058 0.01713 -2.16759 2.04005 -2.06693 2.03154 -0.04400 -2.89341 0.18370 -0.62304 2.45406 2.28304 -2.27438 -0.00161 -0.83051 0.89525 -3.11516 0.04972 -3.05034 -3.12040 0.06272 3.05388 -1.11678 1.00057 0.38899 -1.67360 2.63403 2.22518 0.16259 -1.81296 -1.99904 2.22156 0.24600 0.43176 2.65159 -1.57092 -1.62310 0.59672 2.65740 2.49220 -1.57116 0.48952 1.02400 3.10703 -1.08973 3.04628 -1.15387 0.93255 -1.06455 1.01847 3.10490 -1.16179 0.96129 3.03600 3.10406 -1.05605 1.01867 0.91730 3.04038 -1.16809 -2.94878 0.20279 1.19920 -1.93241 -0.87616 2.27541 0.80351 -2.26942 2.89960 -0.17334 -1.42137 1.78888 0.65246 -1.48639 2.70063 -2.52992 1.61441 -0.48175 2.10415 -1.02848 -2.11512 1.03543 -0.01376 3.13679 -3.13545 0.00373 -0.00273 3.13645 3.13298 -0.01338 0.00029 3.13712 0.00324 3.14079 -3.13593 0.00161 0.00164 3.14133 -3.13514 0.00456 -0.00130 3.13882 -3.13883 0.00130 -0.00113 -3.14126 -3.14082 0.00224 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.47481 3.58258 2.29316 2.38179 2.36485 2.31662 2.77798 2.77181 2.60822 2.70784 2.57421 1.91169 2.33248 2.81689 2.15783 2.95288 2.06231 2.97194 2.90493 2.89177 2.96709 2.07082 2.94103 2.06218 2.06535 2.06698 2.06602 2.06794 2.06713 2.06647 2.90986 2.87828 2.07096 2.64411 2.65047 2.64007 2.05338 2.63376 2.05053 2.63678 2.05171 2.64270 2.05195 2.05189 1.56627 2.07344 1.63789 2.19585 2.13818 2.05665 2.08802 2.00512 1.81710 2.05857 1.94445 1.54476 2.01593 2.03668 1.83687 1.89136 1.90700 1.96135 1.93604 1.92797 1.86162 2.01416 1.86409 1.95576 1.89417 1.86937 2.08529 2.05089 1.88392 1.46248 1.97218 1.98516 2.30446 2.36940 1.60712 1.92765 1.90438 1.95429 1.89605 1.89466 1.88551 1.94603 1.94474 1.87893 1.89708 1.90204 1.89393 2.25083 1.98015 2.05215 2.16085 2.13352 1.98804 1.84558 1.97080 1.90325 1.92990 1.91091 1.90224 2.09536 2.10263 2.08516 2.09960 2.09108 2.09250 2.09678 2.08413 2.10227 2.09509 2.08976 2.09832 2.09798 2.08972 2.09549 2.09175 2.09603 2.09541 3.25057 3.09151 0.59749 2.27146 -1.58646 -0.60547 1.49615 -2.68538 -0.46990 -2.53777 1.66772 1.88499 -0.18289 -2.26058 0.01713 -2.16759 2.04005 -2.06693 2.03154 -0.04400 -2.89340 0.18370 -0.62304 2.45406 2.28301 -2.27441 -0.00164 -0.83053 0.89524 -3.11517 0.04973 -3.05034 -3.12041 0.06271 3.05387 -1.11679 1.00056 0.38899 -1.67359 2.63403 2.22518 0.16259 -1.81296 -1.99904 2.22156 0.24600 0.43176 2.65159 -1.57092 -1.62311 0.59672 2.65740 2.49220 -1.57116 0.48952 1.02400 3.10703 -1.08973 3.04629 -1.15387 0.93256 -1.06455 1.01848 3.10490 -1.16179 0.96129 3.03600 3.10406 -1.05605 1.01867 0.91730 3.04038 -1.16809 -2.94879 0.20278 1.19919 -1.93242 -0.87617 2.27540 0.80351 -2.26942 2.89960 -0.17334 -1.42138 1.78888 0.65244 -1.48642 2.70060 -2.52995 1.61438 -0.48178 2.10411 -1.02851 -2.11516 1.03540 -0.01380 3.13676 -3.13545 0.00373 -0.00273 3.13645 3.13297 -0.01339 0.00029 3.13712 0.00324 3.14079 -3.13593 0.00161 0.00163 3.14133 -3.13514 0.00456 -0.00130 3.13882 -3.13883 0.00130 -0.00113 -3.14126 -3.14082 0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000296 0.000057 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.657143e-11 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 11 12 15 18 18 19 11 13 15 14 19 36 9 20 10 14 27 13 16 17 18 28 15 29 30 31 32 33 34 35 20 21 37 22 23 24 38 25 39 26 40 26 41 42 1.8388 1.8958 1.2135 1.2604 1.2514 1.2259 1.47 1.4668 1.3802 1.4329 1.3622 1.0116 1.2343 1.4906 1.1419 1.5626 1.0913 1.5727 1.5372 1.5303 1.5701 1.0958 1.5563 1.0913 1.0929 1.0938 1.0933 1.0943 1.0939 1.0935 1.5398 1.5231 1.0959 1.3992 1.4026 1.3971 1.0866 1.3937 1.0851 1.3953 1.0857 1.3985 1.0858 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 11 11 13 14 14 19 9 1 1 1 6 6 14 1 1 1 13 13 16 6 6 6 12 12 18 7 7 7 11 11 15 2 2 6 12 12 12 30 30 31 12 12 12 33 33 34 3 3 4 5 5 7 8 8 8 19 19 21 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 6 6 6 7 7 7 8 11 11 11 11 11 11 12 12 12 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 15 15 19 36 36 20 6 14 27 14 27 27 13 16 17 16 17 17 12 18 28 18 28 28 11 15 29 15 29 29 6 14 14 30 31 32 31 32 32 33 34 35 34 35 35 4 13 13 7 20 20 19 21 37 21 37 37 22 23 23 24 38 38 25 39 39 26 40 40 26 41 41 25 42 42 89.7406 118.7993 93.8443 125.813 122.5085 117.8375 119.6347 114.8851 104.1122 117.9474 111.4088 88.5083 115.5043 116.6934 105.2446 108.3668 109.2633 112.377 110.927 110.4645 106.6632 115.4026 106.8043 112.0565 108.5278 107.107 119.4783 117.5073 107.9408 83.7942 112.9974 113.7415 132.0356 135.7565 92.081 110.4462 109.1131 111.9724 108.6356 108.5563 108.0319 111.4992 111.4251 107.6548 108.6944 108.979 108.5143 128.9629 113.4543 117.5798 123.8075 122.2415 113.9066 105.7438 112.9189 109.048 110.5749 109.4872 108.9903 120.0552 120.4717 119.4711 120.2983 119.81 119.8915 120.1367 119.4117 120.4511 120.0399 119.7345 120.2251 120.2052 119.7321 120.0626 119.8484 120.0936 120.058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 8 9 10 40 -1 186.2442 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 11 11 11 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 36 36 36 14 14 36 36 9 9 9 1 1 1 6 6 6 27 27 27 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 6 6 12 12 28 28 7 7 11 11 29 29 5 5 5 7 7 7 8 8 19 19 37 37 20 20 23 23 20 20 22 22 21 21 38 38 21 21 39 39 22 22 40 40 23 23 41 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 11 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 20 20 20 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 14 27 13 16 17 1 14 27 1 14 27 12 18 28 12 18 28 2 14 2 14 11 15 29 11 15 29 5 20 5 20 19 21 37 7 15 29 7 15 29 7 15 29 6 18 28 6 18 28 6 18 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 6 2 6 2 6 8 21 37 8 21 37 22 23 22 23 22 23 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 34.2338 130.1454 -90.8976 -34.6911 85.723 -153.8612 -26.923 -145.4037 95.5535 108.0018 -10.4789 -129.5217 0.9814 -124.1938 116.8865 -118.4263 116.3985 -2.5212 -165.7799 10.525 -35.6975 140.6074 130.8083 -130.3125 -0.0923 -47.585 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.26729999999975 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2.75521 2.75742 2.76682 2.77425 2.78897 2.79603 2.82103 2.84631 2.85063 2.87390 2.89180 2.89587 2.90650 2.91386 2.92016 2.92141 2.94649 2.96461 2.99596 3.00627 3.01605 3.05041 3.05626 3.07012 3.07865 3.11718 3.14366 3.15897 3.19363 3.19922 3.21291 3.23681 3.24956 3.25327 3.32158 3.34243 3.37930 3.42009 3.42599 3.43475 3.43706 3.45835 3.48555 3.49458 3.50670 3.52193 3.53937 3.79496 3.89156 3.91411 3.97201 4.10781 4.12802 4.14940 4.16863 4.18317 4.19014 4.23809 4.25210 4.28109 4.37111 4.39638 4.43185 4.44728 4.48691 4.53034 4.57664 4.61457 4.67225 4.67937 4.78635 4.84385 4.88890 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021641 -0.522862 -0.653264 -0.646521 -0.549998 -0.421613 -0.522693 -0.404338 0.462814 -0.283346 -0.064869 -0.129789 0.016906 -0.046047 0.568788 -0.299953 -0.315018 0.530690 0.636793 -0.101951 0.110854 -0.129763 -0.108264 -0.099301 -0.100996 -0.093436 0.157865 0.110858 0.170226 0.111448 0.124227 0.112975 0.110900 0.113606 0.131489 0.299090 0.151054 0.111106 0.112198 0.110028 0.109588 0.108883 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 21.4104 10.3661 -3.7960 24.0888 -316.6843 -174.3557 -162.2220 -9.6944 20.2529 2.9806 -98.9303 43.3983 55.5320 -9.6944 20.2529 2.9806 824.7550 30.5875 -21.2868 58.7445 178.5479 -46.4878 52.3334 11.4671 -9.4805 -17.1577 -18961.1254 -2644.9861 -1163.9484 -409.9111 1414.1627 -13.6307 -108.4544 591.3590 -69.5246 -2621.2759 -2632.6592 -648.5406 103.6555 164.1159 -19.4169 0 -1592.2908841 5.274E-9 2.162E-6 -73.5522755,32.2655728,41.2867027,-7.2075635,15.0574988,2.2160208 C01 [X(C16H16N5O4S1)] 8.1257512 4.1862992 -1.4276736 -0.000000318 -0.000000407 0.000002133 0.000000517 0.000000350 -0.000002556 0.000000104 -0.000001619 0.000002998 0.000001538 -0.000003535 0.000001306 0.000001424 -0.000000734 -0.000004240 0.000000879 -0.000001561 -0.000000009 0.000000368 0.000000348 -0.000001991 0.000000363 0.000002177 -0.000005255 -0.000000477 0.000003447 -0.000005478 -0.000000860 0.000004562 -0.000006026 0.000000798 -0.000001696 0.000000306 -0.000000270 -0.000000892 0.000003106 0.000000180 -0.000001055 0.000001499 0.000000951 -0.000001043 -0.000001654 0.000000565 -0.000000454 -0.000001562 0.000000175 -0.000002539 0.000004392 -0.000001368 0.000000526 0.000004129 0.000000624 -0.000002194 0.000002031 0.000000728 0.000000344 -0.000003218 -0.000000246 0.000001874 -0.000003278 -0.000000255 0.000001444 -0.000002295 -0.000000988 0.000002407 -0.000000683 0.000000558 0.000000014 -0.000002352 -0.000001179 0.000001820 0.000000340 0.000000506 -0.000000154 -0.000001196 -0.000000406 0.000000717 0.000000071 0.000001399 -0.000002957 0.000000737 -0.000000357 0.000000239 0.000000999 0.000001597 -0.000001910 -0.000002463 -0.000000131 -0.000002405 0.000005398 0.000000145 -0.000002774 0.000004989 0.000000923 -0.000003516 0.000003646 -0.000001672 0.000000578 0.000005330 -0.000001746 0.000001678 0.000003317 -0.000001327 0.000000271 0.000004531 -0.000000379 0.000001324 -0.000001322 -0.000000775 0.000002843 -0.000002841 -0.000001606 0.000003337 -0.000000418 0.000001211 -0.000000637 -0.000003435 -0.000001786 0.000002671 0.000001508 0.000001046 -0.000001273 -0.000001482 -0.000000450 0.000000382 0.000000986 358.26729999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;6;7;8;9;10;2;3;4;5;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7259,1.4524,.0024;-2.1041,-2.7093,-.7205;-6.2776,-.1917,-.1253;-5.3272,-1.1192,1.7118;2.0045,-1.923,1.2411;-2.7607,-.8716,.6257;.4664,-.8767,-.0841;3.8379,-1.8215,-.7958;4.7453,-1.6189,-1.6077;5.6366,-1.5515,-2.3183;-1.6651,-.0171,1.106;-3.6139,1.3011,-.0809;-3.9071,-.2435,-.0395;-.6669,-1.1636,.7445;-1.9117,-1.8033,.0636;-4.2129,2.043,1.1249;-4.1125,1.9173,-1.3898;-5.3092,-.5607,.592;1.7307,-1.2617,.2458;2.8129,-.742,-.7185;3.3812,.5811,-.2222;3.302,1.7235,-1.0263;3.9963,.664,1.0356;3.8281,2.938,-.5792;4.5231,1.8759,1.4784;4.4397,3.0157,.6725;-1.7204,.2715,2.157;-3.9235,-.6224,-1.0676;-.3137,-1.7128,1.6188;-3.91,3.0931,1.116;-5.3042,1.9935,1.0698;-3.9015,1.5991,2.0743;-3.9472,2.9988,-1.4125;-3.6181,1.4688,-2.2564;-5.1857,1.7199,-1.4616;.3099,-.3467,-.9315;2.3757,-.592,-1.7121;2.8309,1.6644,-2.0037;4.0535,-.2215,1.6601;3.7623,3.8185,-1.211;4.9977,1.9326,2.4534;4.8513,3.9586,1.0198; Gaussian 16 GINC-PERUTZ STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.26729999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;6;7;8;9;10;2;3;4;5;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7259,1.4524,.0024;-2.1041,-2.7093,-.7205;-6.2776,-.1917,-.1253;-5.3272,-1.1192,1.7118;2.0045,-1.923,1.2411;-2.7607,-.8716,.6257;.4664,-.8767,-.0841;3.8379,-1.8215,-.7958;4.7453,-1.6189,-1.6077;5.6366,-1.5515,-2.3183;-1.6651,-.0171,1.106;-3.6139,1.3011,-.0809;-3.9071,-.2435,-.0395;-.6669,-1.1636,.7445;-1.9117,-1.8033,.0636;-4.2129,2.043,1.1249;-4.1125,1.9173,-1.3898;-5.3092,-.5607,.592;1.7307,-1.2617,.2458;2.8129,-.742,-.7185;3.3812,.5811,-.2222;3.302,1.7235,-1.0263;3.9963,.664,1.0356;3.8281,2.938,-.5792;4.5231,1.8759,1.4784;4.4397,3.0157,.6725;-1.7204,.2715,2.157;-3.9235,-.6224,-1.0676;-.3137,-1.7128,1.6188;-3.91,3.0931,1.116;-5.3042,1.9935,1.0698;-3.9015,1.5991,2.0743;-3.9472,2.9988,-1.4125;-3.6181,1.4688,-2.2564;-5.1857,1.7199,-1.4616;.3099,-.3467,-.9315;2.3757,-.592,-1.7121;2.8309,1.6644,-2.0037;4.0535,-.2215,1.6601;3.7623,3.8185,-1.211;4.9977,1.9326,2.4534;4.8513,3.9586,1.0198; 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 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 11 12 15 18 18 19 11 13 15 14 19 36 9 20 10 14 27 13 16 17 18 28 15 29 30 31 32 33 34 35 20 21 37 22 23 24 38 25 39 26 40 26 41 42 1.8388 1.8958 1.2135 1.2604 1.2514 1.2259 1.47 1.4668 1.3802 1.4329 1.3622 1.0116 1.2343 1.4906 1.1419 1.5626 1.0913 1.5727 1.5372 1.5303 1.5701 1.0958 1.5563 1.0913 1.0929 1.0938 1.0933 1.0943 1.0939 1.0935 1.5398 1.5231 1.0959 1.3992 1.4026 1.3971 1.0866 1.3937 1.0851 1.3953 1.0857 1.3985 1.0858 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 11 11 13 14 14 19 9 1 1 1 6 6 14 1 1 1 13 13 16 6 6 6 12 12 18 7 7 7 11 11 15 2 2 6 12 12 12 30 30 31 12 12 12 33 33 34 3 3 4 5 5 7 8 8 8 19 19 21 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 6 6 6 7 7 7 8 11 11 11 11 11 11 12 12 12 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 15 15 19 36 36 20 6 14 27 14 27 27 13 16 17 16 17 17 12 18 28 18 28 28 11 15 29 15 29 29 6 14 14 30 31 32 31 32 32 33 34 35 34 35 35 4 13 13 7 20 20 19 21 37 21 37 37 22 23 23 24 38 38 25 39 39 26 40 40 26 41 41 25 42 42 89.7406 118.7993 93.8443 125.813 122.5085 117.8375 119.6347 114.8851 104.1122 117.9474 111.4088 88.5083 115.5043 116.6934 105.2446 108.3668 109.2633 112.377 110.927 110.4645 106.6632 115.4026 106.8043 112.0565 108.5278 107.107 119.4783 117.5073 107.9408 83.7942 112.9974 113.7415 132.0356 135.7565 92.081 110.4462 109.1131 111.9724 108.6356 108.5563 108.0319 111.4992 111.4251 107.6548 108.6944 108.979 108.5143 128.9629 113.4543 117.5798 123.8075 122.2415 113.9066 105.7438 112.9189 109.048 110.5749 109.4872 108.9903 120.0552 120.4717 119.4711 120.2983 119.81 119.8915 120.1367 119.4117 120.4511 120.0399 119.7345 120.2251 120.2052 119.7321 120.0626 119.8484 120.0936 120.058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 8 8 9 9 10 10 40 40 -1 -2 186.2442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1303 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 11 11 11 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 36 36 36 14 14 36 36 9 9 9 1 1 1 6 6 6 27 27 27 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 6 6 12 12 28 28 7 7 11 11 29 29 5 5 5 7 7 7 8 8 19 19 37 37 20 20 23 23 20 20 22 22 21 21 38 38 21 21 39 39 22 22 40 40 23 23 41 41 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 20 20 20 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 14 27 13 16 17 1 14 27 1 14 27 12 18 28 12 18 28 2 14 2 14 11 15 29 11 15 29 5 20 5 20 19 21 37 7 15 29 7 15 29 7 15 29 6 18 28 6 18 28 6 18 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 6 2 6 2 6 8 21 37 8 21 37 22 23 22 23 22 23 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 42 34.2338 130.1454 -90.8976 -34.6911 85.723 -153.8612 -26.923 -145.4037 95.5535 108.0018 -10.4789 -129.5217 0.9814 -124.1938 116.8865 -118.4263 116.3985 -2.5212 -165.7799 10.525 -35.6975 140.6074 130.8083 -130.3125 -0.0923 -47.585 51.2942 -178.4857 2.849 -174.7719 -178.7856 3.5935 174.9747 -63.9865 57.3285 22.2876 -95.8899 150.9189 127.4934 9.3159 -103.8752 -114.5364 127.2861 14.095 24.7383 151.9249 -90.0069 -92.997 34.1897 152.2579 142.7925 -90.0209 28.0473 58.6709 178.0196 -62.437 174.5393 -66.1121 53.4313 -60.9944 58.3543 177.8977 -66.5655 55.0777 173.9502 177.8497 -60.5071 58.3654 52.5576 174.2007 -66.9267 -168.9525 11.6191 68.7092 -110.7191 -50.2005 130.3712 46.0379 -130.0282 166.1347 -9.9314 -81.4387 102.4952 37.3835 -85.1639 154.7347 -144.9537 92.499 -27.6025 120.5591 -58.9276 -121.1874 59.326 -0.7886 179.7247 -179.6481 0.2135 -0.1563 179.7053 179.5063 -0.7668 0.0167 179.7436 0.1858 179.9538 -179.6757 0.0923 0.0937 179.9851 -179.6304 0.2611 -0.0746 179.8413 -179.8415 0.0745 -0.0648 -179.9808 -179.9559 0.1281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00187 0.00231 0.00251 0.00316 0.00344 0.00383 0.00427 0.00527 0.00582 0.01398 0.01464 0.01621 0.01740 0.01774 0.02018 0.02095 0.02377 0.02530 0.02688 0.02712 0.02824 0.02839 0.03465 0.03606 0.03920 0.04138 0.04274 0.04411 0.04517 0.04540 0.04782 0.04890 0.04968 0.05488 0.05531 0.05816 0.06055 0.06544 0.07169 0.07262 0.07301 0.07499 0.08174 0.09747 0.10861 0.10873 0.11416 0.11837 0.11931 0.12272 0.12371 0.12390 0.12586 0.12725 0.12816 0.13236 0.14432 0.14460 0.14609 0.15188 0.15528 0.15727 0.16054 0.16958 0.17119 0.17272 0.17642 0.18123 0.18779 0.19021 0.19211 0.19373 0.19728 0.20170 0.20541 0.22219 0.22304 0.22529 0.23393 0.25307 0.26723 0.27834 0.28215 0.29275 0.29858 0.30514 0.31294 0.33117 0.33171 0.33851 0.33927 0.34024 0.34149 0.34188 0.34315 0.34498 0.34552 0.34718 0.34819 0.34961 0.35798 0.36035 0.36068 0.36265 0.36488 0.37872 0.41694 0.41871 0.46221 0.46729 0.46969 0.47089 0.51001 0.58374 0.69814 0.76131 0.81782 0.84651 1.21164 Angle between quadratic step and forces= 81.24 degrees. 1 2 0.00001721 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.47481 3.58259 2.29316 2.38179 2.36485 2.31662 2.77798 2.77181 2.60822 2.70784 2.57421 1.91169 2.33248 2.81689 2.15783 2.95288 2.06231 2.97194 2.90493 2.89177 2.96709 2.07082 2.94103 2.06218 2.06535 2.06698 2.06602 2.06794 2.06713 2.06647 2.90986 2.87828 2.07096 2.64411 2.65046 2.64007 2.05338 2.63376 2.05053 2.63678 2.05171 2.64270 2.05195 2.05189 1.56627 2.07344 1.63789 2.19585 2.13818 2.05665 2.08802 2.00512 1.81710 2.05857 1.94445 1.54476 2.01593 2.03668 1.83687 1.89136 1.90700 1.96135 1.93604 1.92797 1.86162 2.01416 1.86409 1.95576 1.89417 1.86937 2.08529 2.05089 1.88392 1.46248 1.97218 1.98516 2.30446 2.36940 1.60712 1.92765 1.90438 1.95429 1.89605 1.89466 1.88551 1.94603 1.94474 1.87893 1.89708 1.90204 1.89393 2.25083 1.98015 2.05215 2.16085 2.13352 1.98805 1.84558 1.97081 1.90325 1.92990 1.91091 1.90224 2.09536 2.10263 2.08516 2.09960 2.09108 2.09250 2.09678 2.08413 2.10227 2.09509 2.08976 2.09832 2.09798 2.08972 2.09549 2.09175 2.09603 2.09541 3.25057 3.09151 0.59749 2.27147 -1.58646 -0.60547 1.49615 -2.68538 -0.46990 -2.53777 1.66772 1.88499 -0.18289 -2.26058 0.01713 -2.16759 2.04005 -2.06693 2.03154 -0.04400 -2.89341 0.18370 -0.62304 2.45406 2.28304 -2.27438 -0.00161 -0.83051 0.89525 -3.11516 0.04972 -3.05034 -3.12040 0.06272 3.05388 -1.11678 1.00057 0.38899 -1.67360 2.63403 2.22518 0.16259 -1.81296 -1.99904 2.22156 0.24600 0.43176 2.65159 -1.57092 -1.62310 0.59672 2.65740 2.49220 -1.57116 0.48952 1.02400 3.10703 -1.08973 3.04628 -1.15387 0.93255 -1.06455 1.01847 3.10490 -1.16179 0.96129 3.03600 3.10406 -1.05605 1.01867 0.91730 3.04038 -1.16809 -2.94878 0.20279 1.19920 -1.93241 -0.87616 2.27541 0.80351 -2.26942 2.89960 -0.17334 -1.42137 1.78888 0.65246 -1.48639 2.70063 -2.52992 1.61441 -0.48175 2.10415 -1.02848 -2.11512 1.03543 -0.01376 3.13679 -3.13545 0.00373 -0.00273 3.13645 3.13298 -0.01338 0.00029 3.13712 0.00324 3.14079 -3.13593 0.00161 0.00164 3.14133 -3.13514 0.00456 -0.00130 3.13882 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2.16085 2.13352 1.98805 1.84558 1.97081 1.90325 1.92990 1.91091 1.90224 2.09536 2.10263 2.08516 2.09960 2.09108 2.09250 2.09678 2.08413 2.10227 2.09509 2.08976 2.09832 2.09798 2.08972 2.09549 2.09175 2.09603 2.09541 3.25057 3.09151 0.59749 2.27147 -1.58646 -0.60547 1.49615 -2.68538 -0.46989 -2.53777 1.66772 1.88499 -0.18289 -2.26058 0.01713 -2.16759 2.04005 -2.06693 2.03154 -0.04400 -2.89341 0.18370 -0.62304 2.45406 2.28303 -2.27439 -0.00162 -0.83052 0.89525 -3.11517 0.04973 -3.05034 -3.12040 0.06272 3.05387 -1.11678 1.00056 0.38899 -1.67360 2.63403 2.22518 0.16259 -1.81296 -1.99904 2.22156 0.24600 0.43176 2.65159 -1.57092 -1.62310 0.59672 2.65740 2.49220 -1.57116 0.48952 1.02400 3.10703 -1.08973 3.04629 -1.15387 0.93255 -1.06455 1.01848 3.10490 -1.16179 0.96129 3.03600 3.10406 -1.05605 1.01867 0.91730 3.04038 -1.16809 -2.94878 0.20279 1.19920 -1.93242 -0.87617 2.27540 0.80351 -2.26942 2.89960 -0.17334 -1.42137 1.78888 0.65246 -1.48640 2.70062 -2.52993 1.61441 -0.48176 2.10414 -1.02850 -2.11514 1.03542 -0.01378 3.13677 -3.13545 0.00373 -0.00273 3.13645 3.13298 -0.01338 0.00029 3.13712 0.00324 3.14079 -3.13593 0.00161 0.00163 3.14133 -3.13514 0.00456 -0.00130 3.13882 -3.13883 0.00130 -0.00113 -3.14126 -3.14082 0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000095 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.429530e-12 6-31G(d,p) (6D, 7F) 42 42 42 1.00e+00 60 F 0.000000 4.240917 0.000000 4.841174 4.910219 0.000000 4.743930 4.339657 2.266780 0.000000 5.181136 4.620274 8.570750 7.390706 0.000000 2.619226 2.370755 3.659917 2.797868 4.918458 0.000000 3.199783 3.220338 6.778772 6.070416 2.284028 3.304195 0.000000 6.504767 6.008481 10.267875 9.527935 2.742368 6.816497 3.573020 0.000000 7.341816 6.992205 11.213322 10.617197 3.964808 7.866796 4.602327 1.234297 0.000000 8.283437 7.988239 12.190376 11.689037 5.098910 8.924313 5.672551 2.371912 1.141875 0.000000 1.838792 3.282782 4.777165 3.872046 4.137287 1.470046 2.588180 6.095602 7.143082 8.209448 0.000000 1.895822 4.332595 3.053800 3.465109 6.611237 2.438787 4.625051 8.111143 8.985170 9.935478 2.635097 0.000000 2.763223 3.129639 2.372588 2.418834 6.277595 1.466778 4.419306 7.940253 8.900299 9.898762 2.527839 1.572683 0.000000 2.918229 2.569162 5.760261 4.759845 2.821333 2.117343 1.432929 4.806145 5.918811 7.018919 1.562595 3.929433 3.458343 0.000000 3.261636 1.213486 4.657717 3.853657 4.091127 1.380210 2.556451 5.813496 6.866045 7.919140 2.082806 3.543406 2.534879 1.556328 0.000000 2.791735 5.516881 3.289302 3.403739 7.375538 3.294329 5.646391 9.134474 10.056120 11.035735 3.276460 1.537224 2.584012 4.795916 4.606073 0.000000 2.801791 5.087877 3.276298 4.507275 7.686824 3.696971 5.520622 8.805701 9.540071 10.389359 3.995051 1.530259 2.556209 5.091090 4.560588 2.519849 0.000000 4.152123 4.075680 1.260388 1.251426 7.467741 2.567603 5.823553 9.337282 10.346543 11.369287 3.720046 2.606367 1.570119 4.683703 3.655994 2.874880 3.391177 0.000000 4.401606 4.211300 8.087973 7.209995 1.225901 4.524270 1.362214 2.416338 3.556798 4.681279 3.717626 5.936245 5.736129 2.450912 3.686923 6.857111 6.850129 7.083150 0.000000 5.092734 5.295994 9.126422 8.503550 2.426527 5.734845 2.434500 1.490636 2.300855 3.344835 4.889465 6.773765 6.772594 3.798326 4.905069 7.779173 7.448731 8.229109 1.539832 0.000000 5.185814 6.415950 9.690170 9.081250 3.210486 6.368083 3.262050 2.512013 2.936060 3.745434 5.252409 7.033469 7.337122 4.512923 5.812252 7.849990 7.700959 8.802837 2.517823 1.523119 0.000000 5.139209 6.997778 9.810588 9.489016 4.485654 6.798482 3.960997 3.592636 3.686826 4.224324 5.678769 6.992938 7.537479 5.217608 6.388147 7.823237 7.425928 9.054746 3.605346 2.532264 1.399202 0.000000 5.867973 7.188732 10.374610 9.516593 3.271365 6.941372 4.010991 3.091379 3.572022 4.341346 5.702686 7.717965 8.027657 5.017045 6.475840 8.324690 8.556060 9.396193 3.076525 2.540422 1.402566 2.419912 0.000000 5.778653 8.191675 10.588983 10.272812 5.501661 7.705669 5.108703 4.764409 4.760696 5.142977 6.461306 7.636185 8.381356 6.227471 7.472541 8.268215 8.046923 9.854102 4.766288 3.819975 2.425268 1.397063 2.794107 0.000000 6.434972 8.353434 11.113164 10.298311 4.564152 7.831328 5.145496 4.394600 4.667673 5.234695 6.482034 8.304973 8.824118 6.059247 7.546214 8.744774 9.099613 10.168439 4.377423 3.821585 2.423330 2.790723 1.393726 2.417636 0.000000 6.395959 8.805591 11.215379 10.656997 5.535764 8.182864 5.613518 5.090876 5.174235 5.589019 6.830460 8.268490 8.988836 6.599282 7.995909 8.718872 8.865699 10.384534 5.081106 4.324558 2.801471 2.418765 2.420598 1.395326 1.398456 0.000000 2.457059 4.160807 5.117736 3.891205 4.419290 2.175681 3.335161 6.632886 7.717021 8.802116 1.091328 3.106965 3.141917 2.272620 2.953637 3.227333 4.583734 4.002614 4.232478 5.463204 5.637691 6.120975 5.838894 6.736751 6.482028 6.905219 0.000000 3.206109 2.790241 2.572031 3.153154 6.493277 2.069216 4.505832 7.858167 8.742564 9.686159 3.192361 2.183906 1.095830 3.765852 2.592594 3.463402 2.567018 2.162951 5.839812 6.746477 7.451313 7.596851 8.294644 8.544161 9.168930 9.284798 4.006351 0.000000 3.824413 3.109833 6.397208 5.049471 2.358138 2.771601 2.051214 4.803942 6.001014 7.136669 2.228218 4.781610 4.221614 1.091259 2.231716 5.436336 6.054798 5.228460 2.503605 4.022524 4.722682 5.646009 4.956302 6.604221 6.024375 6.771207 2.491222 4.629974 0.000000 2.949937 6.348303 4.235041 4.484028 7.756181 4.156883 6.029288 9.372217 10.224279 11.158122 3.835698 2.175169 3.530953 5.364248 5.392178 1.092935 2.775360 3.947435 7.179075 7.954271 7.827070 7.647112 8.271457 7.923205 8.528250 8.361879 3.720101 4.309664 6.023535 0.000000 3.773062 5.963307 2.674051 3.178250 8.293676 3.856813 6.547414 10.080289 11.009551 11.989399 4.157670 2.158831 2.861155 5.619352 5.190099 1.093797 2.734146 2.598485 7.795167 8.750278 8.893834 8.861856 9.395087 9.327954 9.836509 9.805434 4.121943 3.649346 6.240442 1.776205 0.000000 3.007861 5.440835 3.700076 3.090812 6.926763 3.082801 5.465000 8.935089 9.933726 10.963342 2.924156 2.194536 2.804100 4.456807 4.424741 1.093288 3.485037 2.973757 6.576382 7.639541 7.703756 7.843392 8.020492 8.281353 8.450201 8.575991 2.554653 3.847959 4.903917 1.774909 1.769748 0.000000 3.054057 6.038031 4.155294 5.350085 8.166316 4.532339 6.021952 9.177344 9.844858 10.647738 4.543818 2.183260 3.521200 5.721775 5.420580 2.724456 1.094307 4.306174 7.289764 7.757204 7.808209 7.370655 8.633896 7.820130 9.020279 8.642255 5.013806 3.637672 6.677637 2.530560 3.002316 3.757503 0.000000 2.946662 4.701837 3.790954 5.036377 7.439800 3.810413 5.186826 8.279592 8.938773 9.735249 4.162660 2.182012 2.815987 4.964318 4.359019 3.480906 1.093878 3.884838 6.505885 6.972145 7.342820 7.033209 8.334539 7.772944 8.966332 8.712112 4.951071 2.424771 6.004941 3.754568 3.765865 4.341875 1.778041 0.000000 3.766258 5.446381 2.575290 4.260393 8.501436 4.117473 6.370687 9.716494 10.478255 11.338306 4.690848 2.133659 2.740790 5.796625 5.045668 2.782200 1.093527 3.071474 7.722810 8.401821 8.730697 8.498824 9.573917 9.138459 10.145411 9.943951 5.215395 2.689799 6.708897 3.186981 2.548886 3.763770 1.780917 1.775401 0.000000 2.872922 3.384364 6.638465 6.273853 3.174318 3.482675 1.011624 3.826236 4.663514 5.634524 2.856714 4.339919 4.311569 2.104871 2.836798 5.513172 4.989349 5.825896 2.059566 2.542932 3.285869 3.639651 4.298859 4.826099 5.338434 5.561852 3.747450 4.244550 2.959571 5.816544 6.403095 5.527783 5.435717 4.525594 5.895232 0.000000 4.893112 5.053229 8.806678 8.446088 3.260466 5.650323 2.525272 2.118794 2.584663 3.452723 4.959906 6.489967 6.510973 3.952128 4.796047 7.642071 6.963993 8.022921 2.167484 1.095907 2.146449 2.586463 3.428369 3.981702 4.569655 4.791933 5.700371 6.332131 4.425377 7.815905 8.567625 7.651171 7.277558 6.361525 7.910901 2.221936 0.000000 4.983394 6.717952 9.483592 9.386653 4.907256 6.679178 3.966543 3.824210 3.821256 4.279332 5.719467 6.735334 7.273188 5.271208 6.228276 7.716661 6.975110 8.828947 3.851380 2.728178 2.156411 1.086602 3.405332 2.155355 3.877317 3.402422 6.321927 7.192213 5.866581 7.564000 8.702566 7.871428 6.933494 6.456976 8.035116 3.398505 2.320294 0.000000 6.241170 7.054982 10.484283 9.423756 2.696106 6.922838 4.042205 2.939055 3.620741 4.483612 5.749065 8.008622 8.140078 4.899863 6.374514 8.587654 8.975550 9.429514 2.911665 2.732694 2.153924 3.400688 1.085095 3.879175 2.157035 3.406532 5.816218 8.440000 4.614948 8.642944 9.634366 8.171172 9.155506 8.777839 9.943702 4.554836 3.784755 4.298279 0.000000 6.098465 8.790210 10.865528 10.749120 6.485935 8.241352 5.846231 5.655758 5.539780 5.794468 7.038273 7.875439 8.757396 6.947230 8.088496 8.497810 8.103054 10.233291 5.662015 4.684223 3.406389 2.152952 3.879818 1.085721 3.403759 2.156608 7.347458 8.877709 7.430795 8.050216 9.525440 8.628586 7.755607 7.815698 9.194208 5.417210 4.650428 2.477079 4.964879 0.000000 7.172540 9.058534 11.759863 10.792039 5.029402 8.449636 5.904647 5.098656 5.400916 5.942807 7.071786 8.998909 9.499780 6.677990 8.210244 9.306555 9.887698 10.766293 5.074532 4.689113 3.405666 3.876567 2.150032 3.402294 1.085847 2.157805 6.926781 9.925390 6.495860 9.081997 10.394547 8.913493 9.802742 9.830070 10.912099 6.215165 5.531783 4.963161 2.482190 4.302414 0.000000 7.111639 9.791168 11.932610 11.395836 6.538083 9.023729 6.620177 6.142728 6.166344 6.490076 7.633935 8.940476 9.771832 7.534189 8.935978 9.264961 9.503805 11.128419 6.130991 5.410365 3.887282 3.403329 3.403828 2.155289 2.157728 1.085813 7.620707 10.116281 7.694174 8.804456 10.343941 9.126328 9.178807 9.416122 10.578711 6.554929 5.856623 4.299600 4.303513 2.486319 2.486264 0.000000 0.3821586 0.0934056 0.0835210 1 -1592.29088408 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.68D-14 1.00D-09 XBig12= 2.20D+02 3.86D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.68D-14 1.00D-09 XBig12= 1.16D+02 2.26D+00. 126 vectors produced by pass 2 Test12= 3.68D-14 1.00D-09 XBig12= 1.58D+00 1.28D-01. 126 vectors produced by pass 3 Test12= 3.68D-14 1.00D-09 XBig12= 8.18D-03 5.74D-03. 126 vectors produced by pass 4 Test12= 3.68D-14 1.00D-09 XBig12= 2.09D-05 4.17D-04. 107 vectors produced by pass 5 Test12= 3.68D-14 1.00D-09 XBig12= 3.10D-08 1.17D-05. 31 vectors produced by pass 6 Test12= 3.68D-14 1.00D-09 XBig12= 3.02D-11 3.56D-07. 3 vectors produced by pass 7 Test12= 3.68D-14 1.00D-09 XBig12= 2.82D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 771 with 129 vectors. Isotropic polarizability for W= 0.000000 290.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT22686.500S 2025-11-26T15:50:57.000 -14.52052 -14.41450 -14.39050 -14.38192 -14.36265 -10.30851 -10.29580 -10.26090 -10.25746 -10.24804 -10.24576 -10.23599 -10.21478 -10.21082 -10.19955 -10.19686 -10.19668 -10.19624 -10.19592 -10.17567 -10.17420 -7.93577 -5.90045 -5.89758 -5.89067 -1.14678 -1.05642 -1.05029 -0.99372 -0.98853 -0.97662 -0.93837 -0.90502 -0.86530 -0.82600 -0.80292 -0.77212 -0.75120 -0.73174 -0.72193 -0.68719 -0.67704 -0.62669 -0.61523 -0.60680 -0.60633 -0.57812 -0.54990 -0.54312 -0.53109 -0.52481 -0.50491 -0.50062 -0.49396 -0.48564 -0.48017 -0.47410 -0.46517 -0.45587 -0.44963 -0.44326 -0.43693 -0.43408 -0.42583 -0.42406 -0.41422 -0.41196 -0.40663 -0.39294 -0.38572 -0.38257 -0.37690 -0.37116 -0.36316 -0.36043 -0.35728 -0.35534 -0.34793 -0.34069 -0.32703 -0.31617 -0.31406 -0.29236 -0.28159 -0.26441 -0.26041 -0.25842 -0.25498 -0.25078 -0.23487 -0.21986 -0.20515 -0.20165 -0.04087 -0.01730 -0.01073 -0.00180 0.00321 0.00871 0.02362 0.05974 0.07880 0.08762 0.10148 0.10233 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1.02875 1.04383 1.05040 1.06171 1.07350 1.07508 1.09506 1.10618 1.11074 1.11544 1.12835 1.13404 1.15334 1.15811 1.16464 1.17464 1.18533 1.19625 1.19954 1.23848 1.24597 1.26738 1.28265 1.29522 1.30195 1.32253 1.33489 1.33728 1.36390 1.37934 1.39020 1.39609 1.39915 1.40780 1.41490 1.42159 1.42736 1.43771 1.45447 1.46586 1.47875 1.48216 1.49603 1.50798 1.51351 1.52512 1.55703 1.56219 1.57915 1.58732 1.59554 1.63993 1.64429 1.65249 1.66803 1.68783 1.70908 1.71295 1.73459 1.74678 1.75685 1.76543 1.77634 1.79050 1.79533 1.80649 1.81117 1.82038 1.83373 1.83674 1.84865 1.85474 1.86181 1.86567 1.86871 1.88044 1.88294 1.88760 1.89229 1.89985 1.91080 1.91647 1.92412 1.92432 1.94158 1.94440 1.95169 1.96474 1.97024 1.97232 1.97702 1.98610 1.99008 2.00006 2.00790 2.01109 2.01895 2.02578 2.04047 2.04813 2.05768 2.06572 2.07257 2.07557 2.08212 2.09953 2.10927 2.11340 2.12251 2.13815 2.14185 2.15160 2.15963 2.18044 2.19535 2.19630 2.20868 2.24305 2.25339 2.25962 2.27923 2.28273 2.29611 2.31944 2.33078 2.33896 2.34877 2.36026 2.36864 2.37782 2.38613 2.39229 2.40596 2.41181 2.44122 2.44863 2.46133 2.46465 2.47366 2.48258 2.49369 2.49754 2.51295 2.51956 2.53299 2.54724 2.55221 2.55594 2.56826 2.58728 2.58961 2.59773 2.60513 2.61933 2.63240 2.65018 2.65538 2.66327 2.67313 2.67867 2.69377 2.69676 2.70518 2.72063 2.73185 2.73709 2.75521 2.75742 2.76682 2.77425 2.78897 2.79603 2.82103 2.84631 2.85063 2.87390 2.89180 2.89587 2.90650 2.91386 2.92016 2.92141 2.94649 2.96461 2.99596 3.00627 3.01605 3.05041 3.05626 3.07012 3.07865 3.11718 3.14366 3.15897 3.19363 3.19922 3.21291 3.23681 3.24956 3.25327 3.32158 3.34243 3.37930 3.42009 3.42599 3.43475 3.43706 3.45835 3.48556 3.49458 3.50670 3.52193 3.53937 3.79496 3.89156 3.91411 3.97201 4.10781 4.12802 4.14940 4.16863 4.18317 4.19014 4.23809 4.25210 4.28109 4.37111 4.39638 4.43185 4.44728 4.48691 4.53034 4.57664 4.61457 4.67225 4.67937 4.78635 4.84385 4.88890 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021641 -0.522862 -0.653263 -0.646523 -0.549998 -0.421615 -0.522692 -0.404340 0.462813 -0.283343 -0.064868 -0.129788 0.016906 -0.046047 0.568788 -0.299953 -0.315018 0.530690 0.636792 -0.101951 0.110854 -0.129765 -0.108262 -0.099302 -0.100996 -0.093436 0.157865 0.110858 0.170226 0.111447 0.124227 0.112975 0.110900 0.113606 0.131489 0.299090 0.151054 0.111106 0.112197 0.110028 0.109587 0.108883 -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 25 26 S O O O O N N N N N C C C C C C C C C C C C C C C C 0.021641 -0.522862 -0.653263 -0.646523 -0.549998 -0.421615 -0.223602 -0.404340 0.462813 -0.283343 0.092997 -0.129788 0.127765 0.124179 0.568788 0.048696 0.040977 0.530690 0.636792 0.049103 0.110854 -0.018659 0.003935 0.010726 0.008592 0.015447 -1.00000 311.316 1.393 292.725 6.586 -8.559 266.300 353.805 8.800 347.173 1.788 -23.210 351.533 -5.2607 0.0007 0.0015 0.0021 3.0091 9.8919 11.9987 24.8116 27.3219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0415 24.7253 26.8966 31.7387 36.4150 46.2392 53.7950 65.8585 90.7252 110.4786 115.3478 132.4720 147.1405 179.2769 197.1229 216.0727 235.3717 242.9944 266.5744 272.1607 290.4247 303.0064 308.9740 319.5201 353.3797 356.7289 377.3178 404.6447 416.5352 460.9448 495.8976 507.5821 522.1729 541.5223 570.1931 575.3664 584.7516 615.1851 629.5780 664.4487 677.8135 687.0489 713.6089 727.2751 732.6723 752.6296 778.2719 797.1480 813.8944 855.5699 861.6607 863.8120 882.4107 924.9201 936.7663 951.9675 958.2336 963.2316 981.2270 984.2204 1009.8100 1014.0599 1018.9733 1028.8832 1037.8297 1053.5465 1102.8164 1107.9304 1148.5031 1169.9190 1184.0749 1187.0894 1195.1056 1200.7052 1204.9708 1226.4404 1230.7880 1239.7409 1272.9442 1277.4618 1284.7871 1329.2649 1336.9498 1347.9243 1353.0810 1360.2080 1369.7840 1384.6510 1385.8254 1403.1756 1422.2095 1484.0227 1494.6381 1499.6212 1504.6449 1515.9516 1533.6486 1554.6023 1638.3325 1653.9771 1722.1364 1760.7258 1838.3582 2244.1033 3046.6045 3054.6369 3055.9965 3061.1855 3112.8107 3123.3586 3130.8230 3134.7583 3136.3518 3136.5747 3182.8988 3189.4414 3198.5378 3208.1212 3214.4010 3613.8468 6.3240 5.3898 9.3899 5.1430 9.5181 8.4031 12.2297 5.4677 7.4773 9.6636 9.2610 7.7524 8.8415 6.3290 8.2211 4.8466 4.2052 2.7162 3.9203 1.3600 5.6981 4.5944 1.1479 7.8898 3.6528 6.7126 3.6444 6.3568 2.9550 5.5157 2.8127 8.2313 4.8441 1.6050 4.6298 13.1096 4.0304 3.8353 6.2906 5.4723 6.9421 6.3334 1.9582 5.7131 6.1082 2.4956 6.1411 3.8089 5.3996 4.8870 4.3124 1.2502 5.2797 4.3147 1.5562 4.3817 1.7846 2.1278 3.6324 1.3828 1.3807 4.4718 3.8594 1.8187 2.1392 2.2235 3.6135 1.6347 1.8032 2.4108 1.1067 2.3526 1.8548 1.7343 1.3880 2.1583 1.7290 2.0892 1.4810 1.3902 1.6140 8.2886 1.5760 3.3258 1.6493 3.5202 1.3479 3.5121 1.6816 1.2539 1.2494 1.0461 2.2041 1.0514 1.0512 1.0505 2.1798 1.9777 5.6263 5.5992 11.5196 9.6668 12.7632 13.6801 1.0344 1.0365 1.0856 1.0823 1.0881 1.1038 1.1030 1.1033 1.0846 1.1031 1.0871 1.0878 1.0916 1.0947 1.0972 1.0784 0.0005 0.0019 0.0040 0.0031 0.0074 0.0106 0.0209 0.0140 0.0363 0.0695 0.0726 0.0802 0.1128 0.1198 0.1882 0.1333 0.1373 0.0945 0.1641 0.0594 0.2832 0.2485 0.0646 0.4746 0.2688 0.5033 0.3057 0.6132 0.3021 0.6905 0.4075 1.2495 0.7782 0.2773 0.8869 2.5570 0.8120 0.8552 1.4691 1.4234 1.8791 1.7614 0.5875 1.7804 1.9319 0.8329 2.1916 1.4260 2.1074 2.1077 1.8864 0.5496 2.4222 2.1747 0.8046 2.3396 0.9654 1.1632 2.0605 0.7892 0.8295 2.7093 2.3610 1.1344 1.3575 1.4541 2.5893 1.1823 1.4014 1.9441 0.9142 1.9533 1.5608 1.4731 1.1874 1.9127 1.5431 1.8919 1.4140 1.3367 1.5697 8.6289 1.6597 3.5602 1.7791 3.8373 1.4901 3.9673 1.9027 1.4545 1.4890 1.3574 2.9011 1.3931 1.4022 1.4224 3.0207 2.8160 8.8976 9.0248 20.1290 17.6571 25.4137 40.5904 5.6567 5.6982 5.9734 5.9753 6.2120 6.3442 6.3699 6.3878 6.2857 6.3939 6.4885 6.5198 6.5802 6.6384 6.6793 8.2981 1.0780 0.6120 3.2562 0.3522 4.7117 4.3932 2.2500 1.2421 1.2028 5.3100 12.5338 10.2120 13.6259 16.9937 11.0430 4.3686 7.4121 8.1512 3.7397 1.3387 3.7976 0.1154 1.0953 4.2829 1.0153 13.1863 2.7587 26.7332 0.4425 7.8115 50.9530 22.3301 20.4153 108.8978 12.9830 20.6090 12.5848 47.6261 0.3533 56.1961 3.1178 7.2600 40.2165 11.0185 23.8430 102.2102 51.2576 23.5641 2.8644 8.4068 7.8355 0.1674 34.5134 14.8758 3.4935 15.9520 0.2441 2.3939 31.4274 0.3902 0.9344 2.5491 3.5089 14.4848 20.8628 5.7001 66.0447 10.7977 91.3586 20.4475 0.3261 22.6459 14.2871 6.5534 6.2966 2.6866 47.3908 238.0861 35.0346 28.8799 17.8678 310.0368 50.4770 409.3303 59.4780 4.0672 4.5084 272.5390 18.6606 25.2597 31.5275 1.9606 12.1592 3.8695 6.6299 14.8732 23.3362 566.6099 1.9528 0.8803 649.0444 457.0157 844.2655 921.5774 31.8255 30.1222 35.2503 30.4601 37.8605 37.2316 18.6406 25.2600 14.0232 27.8207 6.4648 2.0273 29.6126 27.8750 13.1727 76.9429 -0.09 0.04 -0.06 0.05 -0.00 0.08 -0.04 -0.15 -0.01 -0.00 -0.01 0.04 -0.01 0.08 0.01 -0.01 0.02 0.02 -0.01 0.11 0.03 -0.07 0.01 -0.06 -0.08 -0.01 -0.08 -0.09 -0.03 -0.10 -0.04 0.07 -0.01 -0.09 -0.03 -0.05 -0.03 -0.04 -0.00 -0.00 0.10 0.03 0.02 0.03 0.05 -0.12 -0.02 -0.08 -0.11 -0.09 -0.07 -0.02 -0.07 0.01 -0.01 0.09 0.01 -0.01 0.06 0.00 0.08 0.01 0.03 0.10 0.05 0.08 0.14 -0.07 0.01 0.18 0.01 0.11 0.22 -0.11 0.03 0.24 -0.08 0.08 -0.06 0.11 -0.02 -0.02 -0.08 0.01 0.01 0.14 0.05 -0.15 -0.01 -0.11 -0.11 -0.06 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0.00 -0.03 -0.07 0.15 0.08 0.12 0.29 0.18 0.30 0.01 0.04 -0.09 -0.06 -0.00 -0.03 -0.06 -0.00 0.05 -0.01 0.03 -0.10 -0.03 0.03 -0.05 0.01 0.04 -0.02 -0.15 -0.06 -0.02 -0.01 0.01 0.17 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 -0.04 -0.02 0.11 -0.03 -0.03 -0.09 -0.06 0.02 0.12 -0.05 0.01 -0.08 -0.07 0.06 0.02 -0.07 0.05 0.05 0.08 -0.10 -0.14 -0.04 0.06 -0.00 0.04 -0.10 0.00 0.05 -0.09 0.01 0.03 0.05 0.07 0.09 -0.02 -0.15 -0.06 -0.08 -0.21 -0.09 -0.04 -0.15 -0.06 0.06 0.01 0.03 -0.10 0.04 0.01 -0.08 0.18 -0.02 -0.07 -0.16 -0.06 0.03 0.20 -0.05 -0.00 -0.15 -0.09 0.10 0.03 -0.09 0.08 -0.02 0.01 0.04 -0.02 0.02 -0.05 -0.02 0.02 -0.02 -0.03 -0.06 -0.06 -0.01 0.08 0.04 -0.02 -0.01 -0.02 -0.02 -0.00 -0.01 -0.05 -0.04 -0.01 0.05 -0.00 0.11 0.14 0.02 0.23 -0.02 -0.01 0.00 -0.02 0.01 0.04 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 -0.02 -0.03 0.06 -0.02 0.05 0.05 -0.02 -0.01 -0.03 -0.01 0.03 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.04 -0.16 0.02 0.03 0.21 -0.05 -0.14 -0.14 0.02 0.01 0.24 -0.05 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