Gaussian 16 GINC-IRENE4423 PENASFRA f_nmeimidazole ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 124.86400640000001 0 1 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HFF/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.7384,1.6294,1.0478;2.8967,2.2201,1.9368;3.1873,.3673,.7079;1.9875,2.0893,.0072;2.697,.0514,-.5719;4.0603,-.5323,1.5642;1.2945,3.3612,-.1204;1.6734,3.9119,-.9815;.223,3.1968,-.2359;1.4733,3.9407,.783;2.0189,1.0822,-.9117;1.5118,1.1491,-1.8516;4.473,-1.8524,1.0965;4.4846,-.0506,2.8756; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_nmeimidazole.log nprocshared=128 mem=30GB chk=f_nmeimidazole.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 f_nmeimidazole Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 11 2 3 4 5 6 7 11 11 13 14 8 9 10 12 1.079 1.382 1.3632 1.4065 1.5182 1.4541 1.3637 1.2798 1.46 1.46 1.0901 1.0902 1.0881 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 130.9128 121.6704 107.4168 108.4024 126.1025 125.4951 128.658 104.627 126.7147 104.2061 121.1695 118.5684 120.262 110.2141 110.2291 108.3409 109.5226 109.2504 109.2575 115.3476 122.3262 122.3262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 -179.9924 0.0445 0.0021 -179.961 -0.1514 179.9957 179.8535 0.0006 -0.0041 179.9593 179.989 -0.0199 0.032 -179.9769 119.9739 -119.0147 0.4883 -60.2036 60.8078 -179.6892 -0.0035 179.9965 -179.8602 0.1398 0.0047 -179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00708 0.00934 0.01584 0.02145 0.02551 0.03860 0.05010 0.07051 0.07289 0.07854 0.09854 0.12432 0.15355 0.16027 0.18265 0.18912 0.21902 0.23704 0.24466 0.24981 0.29101 0.31808 0.34774 0.35138 0.35515 0.36202 0.36816 0.38175 0.38541 0.42462 0.44392 0.48683 0.49729 0.54538 0.62055 -1.07209620e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03841 2.60507 2.56861 2.62049 2.88779 2.74549 2.58284 2.46302 2.50979 2.52763 2.05802 2.06108 2.06051 2.04231 2.29470 2.12931 1.85918 1.90425 2.21387 2.16507 2.21245 1.85978 2.21092 1.84002 2.15031 2.10886 2.02401 1.89842 1.92585 1.92286 1.90211 1.90088 1.91334 1.96156 2.12074 2.20088 -3.14125 -0.00067 -0.00040 3.14019 -0.00913 -3.14151 3.13312 0.00073 -0.00011 -3.14073 -3.14145 0.00037 -0.00101 3.14081 3.08987 -1.10764 1.00748 -0.06273 2.02295 -2.14511 -0.00086 3.14106 -3.13326 0.00867 0.00060 -3.14134 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00006 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00023 -0.00000 -0.00020 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00203 -0.00196 -0.00198 -0.00231 -0.00223 -0.00225 -0.00003 -0.00003 0.00020 0.00020 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00004 0.00003 0.00007 -0.00001 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00003 -0.00007 0.00005 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00026 -0.00000 -0.00022 0.00004 0.00003 0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00202 -0.00193 -0.00196 -0.00233 -0.00224 -0.00227 -0.00002 0.00001 0.00023 0.00027 -0.00000 -0.00004 2.03841 2.60507 2.56861 2.62049 2.88779 2.74549 2.58284 2.46302 2.50980 2.52763 2.05803 2.06108 2.06050 2.04231 2.29470 2.12931 1.85917 1.90424 2.21388 2.16507 2.21247 1.85978 2.21090 1.84002 2.15031 2.10887 2.02401 1.89844 1.92589 1.92280 1.90216 1.90085 1.91333 1.96156 2.12075 2.20088 -3.14125 -0.00068 -0.00044 3.14013 -0.00938 -3.14151 3.13290 0.00077 -0.00008 -3.14069 -3.14145 0.00037 -0.00102 3.14080 3.08784 -1.10957 1.00552 -0.06506 2.02071 -2.14738 -0.00088 3.14107 -3.13302 0.00893 0.00059 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003277 0.000834 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.360492e-09 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 1 1 1 3 3 4 4 5 6 6 7 7 7 11 2 3 4 5 6 7 11 11 13 14 8 9 10 12 1.0787 1.3785 1.3593 1.3867 1.5282 1.4529 1.3668 1.3034 1.3281 1.3376 1.0891 1.0907 1.0904 1.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 131.4766 122.0005 106.5229 109.1052 126.8452 124.0495 126.7641 106.5574 126.6761 105.4252 123.2039 120.8288 115.9673 108.7712 110.3433 110.1719 108.9831 108.9127 109.6262 112.3893 121.5097 126.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 -179.9806 -0.0385 -0.0227 179.9194 -0.5229 -179.9955 179.5144 0.0418 -0.0065 -179.9506 -179.9918 0.0212 -0.0578 179.9552 177.0363 -63.4633 57.7245 -3.594 115.9064 -122.9058 -0.0491 179.9697 -179.5223 0.4965 0.0342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.86400640000001 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HFF/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.7384,1.6294,1.0478;2.8967,2.2201,1.9368;3.1873,.3673,.7079;1.9875,2.0893,.0072;2.697,.0514,-.5719;4.0604,-.5323,1.5642;1.2945,3.3612,-.1204;1.6734,3.9119,-.9815;.223,3.1968,-.2359;1.4733,3.9407,.783;2.0189,1.0822,-.9117;1.5118,1.1492,-1.8516;4.473,-1.8524,1.0965;4.4846,-.0506,2.8756; 0.000000 1.078985 0.000000 1.382003 2.242163 0.000000 1.363157 2.137023 2.212669 0.000000 2.261706 3.322129 1.406465 2.234288 0.000000 2.585972 3.011394 1.518155 3.687007 2.600482 0.000000 2.539469 2.846277 3.637669 1.454078 3.623010 5.064372 0.000000 3.234525 3.588195 4.208378 2.097155 4.014887 5.650626 1.090103 0.000000 3.229841 3.580918 4.205218 2.097393 4.015880 5.645518 1.090172 1.780750 0.000000 2.648198 2.513550 3.963967 2.072203 4.296570 5.226036 1.088097 1.776066 1.776200 0.000000 2.157982 3.190491 2.121200 1.363744 1.279795 3.592289 2.518953 2.851597 2.855458 3.367677 0.000000 3.184564 4.173269 3.157448 2.136653 2.060897 4.581487 2.817367 2.901025 2.909365 3.838689 1.070000 0.000000 3.890213 4.446963 2.594378 4.785494 3.092204 1.460000 6.226179 6.736657 6.732852 6.531191 4.320518 5.144740 0.000000 3.035181 2.925534 2.560526 4.363737 3.884702 1.460000 5.549177 6.203349 6.195783 5.420111 4.659019 5.711613 2.532126 0.000000 3.8024109 0.9439508 0.7598529 -10.34737 -10.34625 -10.30837 -6.98657 -1.29459 -1.27743 -1.15281 -1.01477 -0.88014 -0.83503 -0.72846 -0.69267 -0.65931 -0.62900 -0.59167 -0.58779 -0.56159 -0.54483 -0.54116 -0.53290 -0.51417 -0.50779 -0.50643 -0.49521 -0.46804 -0.38052 -0.38003 -0.34015 0.01912 0.03456 0.05255 0.05725 0.05743 0.07434 0.08536 0.08758 0.09092 0.09277 0.11260 0.11954 0.12856 0.13606 0.14044 0.15445 0.16135 0.16563 0.16647 0.17315 0.18628 0.18841 0.19094 0.19293 0.19991 0.20915 0.21788 0.23649 0.23883 0.24596 0.25127 0.27161 0.28080 0.28462 0.30301 0.31006 0.31725 0.32582 0.33175 0.34140 0.34521 0.35035 0.36156 0.36802 0.37497 0.38364 0.38708 0.39542 0.40956 0.41133 0.44550 0.46168 0.47609 0.49135 0.49959 0.51836 0.53217 0.54232 0.55468 0.58448 0.60386 0.60918 0.62873 0.66204 0.66531 0.66761 0.68190 0.69174 0.70524 0.71334 0.72776 0.73858 0.76152 0.80770 0.83718 0.84894 0.87860 0.90638 0.91874 0.91971 0.94975 0.96137 0.97965 1.00484 1.00867 1.03034 1.06208 1.07566 1.08313 1.08643 1.17095 1.20880 1.23360 1.23422 1.29969 1.32891 1.33694 1.35123 1.42306 1.42776 1.44309 1.45890 1.46410 1.47190 1.48210 1.49919 1.50309 1.54264 1.57919 1.61003 1.63179 1.63492 1.65076 1.72005 1.72256 1.72556 1.78010 1.80235 1.83185 1.86126 1.89199 1.90397 1.95010 1.96634 2.02917 2.05548 2.09915 2.10751 2.16198 2.17103 2.18963 2.23266 2.24422 2.29874 2.34483 2.38433 2.46565 2.50356 2.53214 2.53276 2.53737 2.59315 2.59459 2.60913 2.66598 2.66940 2.70161 2.75903 2.77572 2.78320 2.86127 2.88815 2.89699 3.00255 3.00536 3.05960 3.06197 3.08580 3.19616 3.23187 3.47934 3.58842 3.68091 3.72726 3.81447 3.84168 3.86840 3.86987 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-0.03253 -0.02231 -0.01066 -0.04044 0.01028 0.00459 0.00804 0.00716 0.00786 1.13261 0.85426 0.11382 0.17178 0.18181 0.64859 0.25228 0.31478 0.32380 0.24105 0.05990 0.02445 0.06873 -0.07540 0.00751 0.00549 -0.00677 0.07522 0.05277 0.09262 0.04375 0.04185 1.10433 0.88499 0.21694 0.18989 0.23184 0.73731 0.52197 0.47344 0.54651 0.48645 0.28493 0.18254 0.33914 0.15241 -0.00197 -0.00854 -0.00195 0.01195 0.01007 0.00519 0.01394 0.01884 0.27103 0.48123 0.04860 0.01500 0.00575 0.00385 0.01269 0.27134 0.47798 0.02801 -0.00876 0.01037 0.00333 0.00811 0.27130 0.47808 0.03189 -0.00645 0.00711 0.00918 0.00558 1.10447 0.88471 0.20193 0.21010 0.22254 0.76457 0.48275 0.47825 0.50473 0.41562 0.27278 0.13481 0.15331 0.00515 0.02595 0.02186 0.07130 0.02077 0.01936 0.03181 0.02101 0.01542 0.27077 0.48943 0.02976 -0.05117 0.00696 0.00357 0.01420 1.07784 0.91686 0.39570 0.37102 0.41349 1.07805 0.79351 0.76282 0.82197 0.86701 0.58671 0.46742 0.59424 -0.18278 0.02560 0.01226 0.03007 0.00056 0.00031 0.00112 0.00119 0.00118 1.07784 0.91686 0.40257 0.41298 0.36489 1.07743 0.80257 0.81944 0.75453 0.86874 0.61079 0.61050 0.44294 -0.19709 0.03232 0.03255 0.01324 0.00198 0.00098 0.00103 0.00008 0.00010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H C H F F -0.166179 0.228890 -0.543014 0.018075 -0.177350 0.375098 -0.400215 0.161862 0.209630 0.203315 -0.063204 0.236483 -0.036141 -0.047250 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.501744 -0.462679 -0.372236 -0.371947 -0.332223 0.036076 0.037304 0.053564 0.059489 0.060484 3.127817 2.227896 1.708800 1.848234 1.278699 0.141867 1.389474 0.123082 0.165139 0.575969 4.879630904780D+02 -3.6635 6.2877 -0.5478 7.2977 -70.0326 -37.8676 -52.1653 13.0622 -2.4431 0.2298 -16.6774 15.4875 1.1899 13.0622 -2.4431 0.2298 -523.3831 -71.5438 -105.1963 -136.5826 -3.7843 -43.7815 -166.0524 -30.0470 -27.6112 5.8734 -3273.3737 -782.0376 -597.5323 1.1918 -467.1179 -41.6467 58.1200 -458.3585 51.6249 -668.2941 -690.4900 -228.0923 49.2300 -123.9815 -17.6449 0 -489.5943694 9.885E-9 4.402E-6 -12.3992254,11.5145907,0.8846347,9.7114175,-1.8163893,0.1708816 C01[X(C4H5B1F2N2)] -1.4413172 2.4737687 -0.2155066 -0.000000331 -0.000000835 0.000000436 0.000003539 -0.000003481 0.000001351 0.000003348 -0.000000796 -0.000004120 -0.000002366 0.000003160 0.000006347 -0.000007181 -0.000000519 -0.000003626 -0.000001741 -0.000004139 -0.000006697 0.000001532 0.000001886 0.000005042 0.000002112 0.000008623 0.000003647 0.000006221 0.000000817 0.000007479 0.000003735 0.000000521 0.000005408 -0.000003561 0.000003661 -0.000001038 -0.000004422 0.000004027 0.000001878 -0.000003402 -0.000005221 -0.000010133 0.000002517 -0.000007705 -0.000005976 124.86400640000001 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HFF/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.6468,1.591,1.0898;2.6617,2.1207,2.0293;3.1918,.3816,.7148;2.0154,2.0871,-.0069;2.8895,.141,-.617;4.0046,-.5689,1.5929;1.2836,3.339,-.097;.9422,3.4723,-1.1226;.4175,3.3204,.5656;1.9319,4.1737,.171;2.1933,1.1718,-1.0062;1.7843,1.3276,-1.9943;4.4977,-1.7216,1.1546;4.2593,-.2716,2.8719; Gaussian 16 GINC-IRENE4423 PENASFRA f_nmeimidazole ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.86400640000001 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HFF/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.6468,1.591,1.0898;2.6617,2.1207,2.0293;3.1918,.3816,.7148;2.0154,2.0871,-.0069;2.8895,.141,-.617;4.0046,-.5689,1.5929;1.2836,3.339,-.097;.9422,3.4723,-1.1226;.4175,3.3204,.5656;1.9319,4.1737,.171;2.1933,1.1718,-1.0062;1.7843,1.3276,-1.9943;4.4977,-1.7216,1.1546;4.2593,-.2716,2.8719; f_nmeimidazole 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 1 1 1 3 3 4 4 5 6 6 7 7 7 11 2 3 4 5 6 7 11 11 13 14 8 9 10 12 1.0787 1.3785 1.3593 1.3867 1.5282 1.4529 1.3668 1.3034 1.3281 1.3376 1.0891 1.0907 1.0904 1.0807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 131.4766 122.0005 106.5229 109.1052 126.8452 124.0495 126.7641 106.5574 126.6761 105.4252 123.2039 120.8288 115.9673 108.7712 110.3433 110.1719 108.9831 108.9127 109.6262 112.3893 121.5097 126.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 -179.9806 -0.0385 -0.0227 179.9194 -0.5229 -179.9955 179.5144 0.0418 -0.0065 -179.9506 -179.9918 0.0212 -0.0578 179.9552 177.0363 -63.4633 57.7245 -3.594 115.9064 -122.9058 -0.0491 179.9697 -179.5223 0.4965 0.0342 -179.9856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00569 0.00704 0.01084 0.01586 0.02402 0.05214 0.05633 0.06089 0.06110 0.07190 0.09631 0.10304 0.11790 0.13353 0.14374 0.14803 0.17904 0.18720 0.18945 0.23040 0.24874 0.30358 0.34225 0.34365 0.34925 0.35502 0.36832 0.37142 0.37672 0.38614 0.41475 0.45060 0.46464 0.47895 0.59965 Angle between quadratic step and forces= 78.73 degrees. 1 2 0.00091755 0.00000084 0.00000081 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03841 2.60507 2.56861 2.62049 2.88779 2.74549 2.58284 2.46302 2.50979 2.52763 2.05802 2.06108 2.06051 2.04231 2.29470 2.12931 1.85918 1.90425 2.21387 2.16507 2.21245 1.85978 2.21092 1.84002 2.15031 2.10886 2.02401 1.89842 1.92585 1.92286 1.90211 1.90088 1.91334 1.96156 2.12074 2.20088 -3.14125 -0.00067 -0.00040 3.14019 -0.00913 -3.14151 3.13312 0.00073 -0.00011 -3.14073 -3.14145 0.00037 -0.00101 3.14081 3.08987 -1.10764 1.00748 -0.06273 2.02295 -2.14511 -0.00086 3.14106 -3.13326 0.00867 0.00060 -3.14134 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00004 -0.00007 0.00006 -0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00004 -0.00006 -0.00028 0.00001 -0.00025 0.00004 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00223 -0.00213 -0.00215 -0.00257 -0.00247 -0.00250 -0.00003 0.00002 0.00026 0.00030 0.00001 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00004 -0.00007 0.00006 -0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00004 -0.00006 -0.00028 0.00001 -0.00025 0.00004 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00223 -0.00213 -0.00215 -0.00257 -0.00247 -0.00250 -0.00003 0.00002 0.00026 0.00030 0.00001 -0.00004 2.03841 2.60507 2.56861 2.62049 2.88779 2.74549 2.58284 2.46302 2.50980 2.52763 2.05803 2.06108 2.06050 2.04231 2.29470 2.12931 1.85917 1.90424 2.21387 2.16507 2.21247 1.85978 2.21090 1.84002 2.15031 2.10887 2.02401 1.89844 1.92589 1.92279 1.90217 1.90085 1.91333 1.96156 2.12075 2.20088 -3.14126 -0.00070 -0.00043 3.14013 -0.00940 -3.14150 3.13287 0.00077 -0.00009 -3.14069 -3.14144 0.00038 -0.00102 3.14080 3.08764 -1.10977 1.00533 -0.06530 2.02048 -2.14761 -0.00089 3.14108 -3.13300 0.00897 0.00060 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003605 0.000918 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.828328e-09 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 1 1 1 3 3 4 4 5 6 6 7 7 7 11 2 3 4 5 6 7 11 11 13 14 8 9 10 12 1.0787 1.3785 1.3593 1.3867 1.5282 1.4529 1.3668 1.3034 1.3281 1.3376 1.0891 1.0907 1.0904 1.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 131.4766 122.0005 106.5229 109.1052 126.8452 124.0495 126.7641 106.5574 126.6761 105.4252 123.2039 120.8288 115.9673 108.7712 110.3433 110.1719 108.9831 108.9127 109.6262 112.3893 121.5097 126.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 -179.9806 -0.0385 -0.0227 179.9194 -0.5229 -179.9955 179.5144 0.0418 -0.0065 -179.9506 -179.9918 0.0212 -0.0578 179.9552 177.0363 -63.4633 57.7245 -3.594 115.9064 -122.9058 -0.0491 179.9697 -179.5223 0.4965 0.0342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.078681 0.000000 1.378543 2.243583 0.000000 1.359251 2.136603 2.194025 0.000000 2.252709 3.312770 1.386704 2.218998 0.000000 2.600411 3.037779 1.528154 3.683911 2.575113 0.000000 2.514410 2.811512 3.612008 1.452853 3.616191 5.052889 0.000000 3.367405 3.836367 4.241376 2.077288 3.891745 5.751864 1.089058 0.000000 2.869755 2.935665 4.044247 2.098117 4.197463 5.389807 1.090674 1.774367 0.000000 2.832891 2.863632 4.032732 2.095772 4.219084 5.367486 1.090377 1.773347 1.782522 0.000000 2.185065 3.214685 2.140837 1.366781 1.303372 3.614740 2.520117 2.621322 3.200145 3.235027 0.000000 3.213266 4.193882 3.196158 2.140124 2.127610 4.625495 2.810013 2.463523 3.520348 3.579195 1.080744 0.000000 3.795167 4.347351 2.514369 4.692257 3.032125 1.328126 6.124244 6.693547 6.512826 6.504187 4.283770 5.155174 0.000000 3.040611 2.997560 2.493858 4.345830 3.770813 1.337562 5.541249 6.401215 5.742901 5.698372 4.625068 5.688884 2.260234 0.000000 4.1755661 0.9522245 0.7792277 1 -489.594369368 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=886353327. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.47D-14 2.22D-09 XBig12= 3.09D+01 2.62D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.47D-14 2.22D-09 XBig12= 4.03D+00 3.28D-01. 42 vectors produced by pass 2 Test12= 1.47D-14 2.22D-09 XBig12= 9.16D-02 4.41D-02. 42 vectors produced by pass 3 Test12= 1.47D-14 2.22D-09 XBig12= 1.28D-03 5.99D-03. 42 vectors produced by pass 4 Test12= 1.47D-14 2.22D-09 XBig12= 1.49D-05 5.73D-04. 42 vectors produced by pass 5 Test12= 1.47D-14 2.22D-09 XBig12= 1.14D-07 6.50D-05. 42 vectors produced by pass 6 Test12= 1.47D-14 2.22D-09 XBig12= 7.34D-10 4.04D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 2.22D-09 XBig12= 5.06D-12 3.89D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 2.22D-09 XBig12= 3.66D-14 3.89D-08. 2 vectors produced by pass 9 Test12= 1.47D-14 2.22D-09 XBig12= 2.56D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 314 with 45 vectors. Isotropic polarizability for W= 0.000000 78.99 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10444 0.88463 0.19156 0.22799 0.21693 0.76003 0.46830 0.51619 0.49132 0.44251 0.28341 0.20508 0.16549 0.04575 0.01321 0.01074 0.06168 0.01644 0.01385 0.02384 0.01404 0.00877 0.26923 0.48317 0.02408 -0.03085 0.00561 0.00687 0.01300 1.10436 0.88481 0.20380 0.22573 0.20929 0.74544 0.50223 0.52354 0.49982 0.50304 0.34913 0.24269 0.14498 0.00071 0.07116 0.14755 0.10711 0.02035 0.01775 0.02194 0.00797 0.00961 1.09530 0.89606 0.27751 0.26032 0.26039 0.85571 0.63139 0.59975 0.59740 0.60844 0.47790 0.35647 0.33195 -0.19620 -0.03024 -0.02600 -0.05433 0.00812 0.00822 0.01152 0.00616 0.00607 1.09567 0.89559 0.22893 0.28195 0.25136 0.89058 0.52995 0.62073 0.57700 0.79904 0.38471 0.38031 0.30954 -0.03253 -0.02231 -0.01066 -0.04044 0.01028 0.00459 0.00804 0.00716 0.00786 1.13261 0.85426 0.11382 0.17178 0.18181 0.64859 0.25228 0.31478 0.32380 0.24105 0.05990 0.02445 0.06873 -0.07540 0.00751 0.00549 -0.00677 0.07522 0.05277 0.09262 0.04375 0.04185 1.10433 0.88499 0.21694 0.18989 0.23184 0.73731 0.52197 0.47344 0.54651 0.48645 0.28493 0.18254 0.33914 0.15241 -0.00197 -0.00854 -0.00195 0.01195 0.01007 0.00519 0.01394 0.01884 0.27103 0.48123 0.04860 0.01500 0.00575 0.00385 0.01269 0.27134 0.47798 0.02801 -0.00876 0.01037 0.00333 0.00811 0.27130 0.47808 0.03189 -0.00645 0.00711 0.00918 0.00558 1.10447 0.88471 0.20193 0.21010 0.22254 0.76457 0.48275 0.47825 0.50473 0.41562 0.27278 0.13481 0.15331 0.00515 0.02595 0.02186 0.07130 0.02077 0.01936 0.03181 0.02101 0.01542 0.27077 0.48943 0.02976 -0.05117 0.00696 0.00357 0.01420 1.07784 0.91686 0.39570 0.37102 0.41349 1.07805 0.79351 0.76282 0.82197 0.86701 0.58671 0.46742 0.59424 -0.18278 0.02560 0.01226 0.03007 0.00056 0.00031 0.00112 0.00119 0.00118 1.07784 0.91686 0.40257 0.41298 0.36489 1.07743 0.80257 0.81944 0.75453 0.86874 0.61079 0.61050 0.44294 -0.19709 0.03232 0.03255 0.01324 0.00198 0.00098 0.00103 0.00008 0.00010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H C H F F -0.166179 0.228890 -0.543014 0.018075 -0.177350 0.375098 -0.400215 0.161862 0.209630 0.203315 -0.063204 0.236483 -0.036141 -0.047250 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 13 14 C C N N B C C F F 0.062711 -0.543014 0.018075 -0.177350 0.375098 0.174592 0.173279 -0.036141 -0.047250 -0.00000 66.568 -21.299 88.519 10.945 -1.579 81.877 64.158 -16.038 82.886 7.828 2.197 80.346 -8.8665 -0.0006 -0.0004 0.0009 7.5027 14.4604 57.4342 80.1595 124.1695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.2979 79.9092 124.1377 132.2963 253.1986 317.7884 352.4939 461.3871 602.6670 611.1184 652.5748 713.9100 734.2605 835.0341 874.6165 969.7997 1075.1222 1091.1121 1120.2156 1153.4546 1221.3307 1271.3643 1312.6024 1367.0108 1396.9999 1461.8375 1475.6943 1491.3706 1513.0779 1554.0588 1604.3775 3069.8603 3150.4879 3169.9703 3254.6777 3277.2265 1.4096 2.9430 7.1931 4.2246 4.2261 4.9258 6.5694 5.5920 11.5351 5.0724 3.5538 4.7903 4.3103 1.5477 1.4349 8.5924 3.3979 1.5525 2.4006 1.3193 2.1913 1.6280 9.8926 8.0997 4.0929 1.5937 3.3443 1.0369 1.2002 3.8045 4.6202 1.0332 1.1066 1.1048 1.0982 1.1004 0.0027 0.0111 0.0653 0.0436 0.1596 0.2931 0.4809 0.7014 2.4685 1.1161 0.8917 1.4385 1.3692 0.6358 0.6467 4.7613 2.3141 1.0890 1.7749 1.0341 1.9258 1.5504 10.0421 8.9179 4.7062 2.0066 4.2909 1.3588 1.6189 5.4136 7.0068 5.7367 6.4711 6.5410 6.8543 6.9633 0.3603 2.2985 1.3418 0.1958 0.3240 1.9507 7.6164 2.9530 16.5975 8.3036 72.6554 9.8025 30.0560 1.0790 26.3628 72.4743 19.7281 5.0050 59.7055 0.3693 239.0929 138.7404 423.7010 128.7805 30.7964 8.1374 76.7335 14.3568 53.8303 4.3254 301.6159 39.0915 11.0128 7.3721 1.0900 0.6635 0.02 0.01 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.07 -0.04 0.02 0.39 0.23 -0.10 -0.37 -0.31 -0.37 -0.27 -0.06 0.56 0.03 0.02 -0.01 0.04 0.03 -0.01 -0.08 -0.05 0.03 0.06 0.04 -0.02 0.06 0.03 -0.02 0.17 0.09 -0.06 -0.05 -0.03 0.02 0.04 0.02 -0.01 -0.15 -0.08 0.05 -0.00 -0.00 -0.00 0.09 0.05 -0.03 0.53 0.30 -0.14 -0.19 -0.09 -0.40 -0.01 -0.03 0.44 -0.10 -0.05 0.03 -0.15 -0.08 0.05 0.18 0.10 -0.05 -0.11 -0.06 0.03 0.07 -0.16 -0.05 0.15 -0.26 0.00 0.02 -0.14 -0.20 0.03 -0.03 0.05 -0.06 0.00 -0.21 -0.01 -0.03 -0.08 0.08 0.02 0.28 -0.02 0.18 0.33 0.15 -0.03 0.37 0.14 -0.05 0.33 -0.06 0.07 -0.06 -0.11 0.18 -0.02 0.12 -0.09 0.23 -0.18 0.26 -0.10 0.27 0.15 -0.09 0.39 0.22 -0.13 0.22 0.12 -0.07 0.07 0.04 -0.02 0.01 0.00 -0.00 0.04 0.02 -0.01 -0.17 -0.10 0.05 -0.39 -0.21 0.11 -0.04 -0.23 0.22 -0.28 0.04 -0.11 -0.09 -0.05 0.03 -0.27 -0.15 0.09 -0.05 -0.03 0.01 -0.15 -0.09 0.05 0.03 0.02 -0.01 0.04 0.02 -0.01 -0.21 -0.12 0.07 0.26 0.15 -0.09 -0.14 -0.08 0.05 -0.09 -0.05 0.03 -0.13 -0.08 0.05 -0.44 -0.22 0.13 0.04 -0.36 0.26 -0.35 0.16 -0.13 0.15 0.08 -0.05 0.27 0.15 -0.09 0.05 0.03 -0.02 0.04 0.02 -0.01 -0.01 -0.03 -0.07 -0.05 0.02 -0.11 0.01 -0.00 0.01 0.03 -0.11 -0.10 0.07 -0.12 0.02 -0.04 0.12 0.07 0.11 -0.06 0.25 -0.02 0.26 0.34 0.21 -0.16 0.38 0.23 -0.19 0.39 0.06 -0.16 -0.07 0.09 -0.22 -0.09 -0.16 0.19 -0.17 -0.02 0.09 0.07 0.10 -0.06 0.20 0.15 -0.13 0.24 0.04 -0.04 0.06 0.09 -0.05 0.21 0.05 -0.03 0.11 -0.02 -0.03 -0.09 0.03 -0.14 -0.15 0.17 -0.45 -0.24 -0.07 -0.03 -0.28 -0.09 -0.00 -0.29 0.07 -0.01 0.19 0.03 0.06 0.21 -0.07 0.00 -0.21 -0.19 0.25 -0.14 -0.11 0.19 -0.02 -0.25 0.39 -0.13 -0.02 0.14 0.18 -0.05 0.01 -0.14 0.09 -0.02 0.24 0.02 -0.11 -0.12 -0.01 0.08 0.10 -0.13 0.34 0.17 0.08 -0.01 0.21 0.09 -0.04 0.23 0.07 -0.13 -0.02 0.17 -0.34 -0.09 0.10 -0.18 0.01 -0.09 0.06 -0.19 0.01 -0.06 -0.12 0.05 -0.05 -0.12 0.08 -0.14 0.03 -0.10 0.10 -0.07 -0.01 0.01 -0.04 0.20 -0.26 0.25 -0.15 0.25 -0.03 -0.16 0.28 -0.02 -0.14 0.24 -0.01 -0.12 0.22 -0.01 -0.03 0.03 -0.05 0.02 -0.03 -0.08 0.06 -0.29 -0.32 -0.02 0.26 0.36 -0.23 -0.13 0.07 -0.62 -0.34 0.20 0.12 0.06 -0.04 0.19 0.11 -0.06 -0.12 -0.07 0.04 0.37 0.19 -0.11 0.02 0.02 -0.01 -0.05 -0.01 0.01 0.05 -0.16 0.03 -0.11 0.12 -0.01 -0.04 -0.02 0.01 -0.17 -0.09 0.05 -0.06 -0.05 0.01 -0.06 -0.03 0.03 0.09 0.04 -0.03 0.33 0.17 -0.10 -0.01 -0.01 0.00 -0.18 -0.10 0.06 -0.17 -0.10 0.06 0.20 0.11 -0.07 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.05 0.13 -0.02 0.08 -0.09 0.00 0.21 0.11 -0.07 0.65 0.36 -0.21 -0.03 -0.02 0.01 -0.04 -0.02 0.01 0.06 -0.12 -0.01 0.21 -0.36 0.12 0.05 -0.10 -0.04 -0.03 0.10 0.04 0.11 -0.20 0.00 -0.04 0.04 -0.03 -0.19 0.34 -0.01 -0.16 0.27 -0.04 -0.20 0.33 -0.03 -0.20 0.35 -0.03 0.10 -0.14 0.10 0.15 -0.24 0.07 -0.03 0.09 0.05 -0.01 -0.04 -0.09 -0.03 -0.01 0.01 -0.66 -0.36 0.21 0.31 0.17 -0.10 -0.02 -0.01 0.01 -0.19 -0.10 0.06 -0.25 -0.14 0.08 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.08 0.05 -0.03 0.27 0.15 -0.09 0.05 0.02 -0.01 0.04 0.02 -0.01 -0.14 -0.08 0.04 0.69 0.38 -0.23 0.07 0.04 -0.02 0.00 0.00 -0.00 -0.03 -0.02 0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.03 0.00 -0.02 0.02 0.00 0.10 0.05 -0.03 -0.45 -0.25 0.15 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.08 -0.05 0.03 0.41 0.23 -0.13 0.05 0.03 -0.02 0.04 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.02 -0.05 0.01 -0.03 0.03 -0.00 -0.12 -0.07 0.04 0.71 0.39 -0.23 0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 -0.32 -0.20 0.14 -0.37 -0.20 0.16 -0.21 0.13 -0.03 -0.02 -0.12 -0.08 0.35 0.36 0.09 -0.10 0.10 -0.01 0.00 -0.03 -0.04 0.06 -0.02 0.01 -0.01 -0.01 0.01 -0.02 -0.00 -0.09 0.12 -0.08 0.11 -0.34 -0.23 -0.06 0.14 0.04 -0.03 -0.02 -0.13 -0.08 0.01 -0.23 -0.21 0.18 -0.34 0.02 -0.07 -0.05 -0.05 0.07 -0.03 0.04 -0.07 0.01 0.01 -0.01 0.03 0.02 -0.08 -0.06 -0.10 0.19 0.02 0.19 -0.19 0.15 0.15 -0.25 0.15 0.04 0.12 0.33 -0.07 0.38 0.44 -0.00 0.01 0.00 -0.00 -0.00 -0.02 0.05 -0.01 0.14 0.15 -0.14 0.22 -0.01 0.01 0.00 0.00 -0.04 -0.06 -0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.04 0.00 -0.13 -0.33 0.63 0.05 0.25 -0.16 0.25 0.16 -0.29 0.28 -0.01 0.03 0.01 -0.05 0.09 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.08 -0.46 0.68 -0.26 0.09 -0.08 0.13 0.03 -0.06 0.00 -0.01 -0.05 -0.12 0.10 -0.10 0.12 -0.03 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