Gaussian 16 GINC-IRENE3556 ZOUBRITL MePBF2 ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=6) wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nCHHC3C3HHC3N2NBFFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s1;/rC:.929,6.1835,-.9974;1.7214,6.251,-.2502;.12,6.8525,-.6932;.7076,6.584,-3.5791;2.7014,6.9049,-2.7213;-.3405,6.3626,-3.7287;3.6044,7.0171,-2.1418;1.441,6.5429,-2.3546;1.4473,6.9382,-4.6002;2.6937,7.1416,-4.0787;3.7904,7.546,-4.9013;4.9804,7.73,-4.3428;3.6543,7.7411,-6.1964;.537,5.1633,-.9831; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MePBF2_ESP.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/InitialLP/PBF2/Reactant/MePBF2_WB97XD chk=MePBF2_ESP.chk # opt=(ReadFC,maxstep=6) wb97xd/genecp scrf=(solvent=toluene,pcm) nosy 1/6=300,8=6,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=6,18=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=2,14=-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=300,8=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MePBF2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MePBF2_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00715 0.00896 0.01114 0.01616 0.02523 0.04844 0.05307 0.05726 0.05759 0.07890 0.10230 0.11331 0.11988 0.12440 0.13408 0.15024 0.16379 0.16770 0.17983 0.22284 0.26179 0.30999 0.33375 0.33775 0.34276 0.34849 0.36773 0.37423 0.38794 0.39952 0.40912 0.41701 0.50355 0.51618 0.59489 -4.45761588e-13 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 2.06200 2.06544 2.82415 2.06552 2.04391 2.69825 2.47498 2.03872 2.57322 2.60367 2.58192 2.70107 2.50830 2.48827 1.88506 1.93711 1.88515 1.93803 1.87787 1.93828 2.22753 2.08832 1.96734 2.28860 2.11308 1.88151 2.22664 2.24659 1.80995 1.83163 1.93435 2.22846 2.12037 2.07716 2.12779 2.07823 -3.13125 0.01051 -1.03419 2.10757 1.05459 -2.08683 0.00024 -3.14149 -3.14159 -0.00013 3.14144 0.00005 -0.00013 -3.14159 -3.14158 0.00015 3.14159 -0.00131 -0.00013 3.14016 0.00004 -3.14033 0.00114 -3.14045 3.14130 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -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 -0.00001 -0.00001 -0.00001 -0.00001 2.06200 2.06544 2.82415 2.06552 2.04391 2.69825 2.47498 2.03872 2.57322 2.60367 2.58192 2.70107 2.50830 2.48827 1.88506 1.93711 1.88515 1.93803 1.87787 1.93828 2.22753 2.08832 1.96734 2.28860 2.11308 1.88151 2.22664 2.24659 1.80995 1.83163 1.93435 2.22846 2.12037 2.07716 2.12779 2.07823 -3.13128 0.01048 -1.03421 2.10755 1.05457 -2.08686 0.00024 -3.14149 -3.14159 -0.00013 3.14144 0.00005 -0.00013 -3.14158 -3.14158 0.00015 3.14159 -0.00131 -0.00013 3.14016 0.00004 -3.14034 0.00113 -3.14046 3.14129 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000041 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.260574e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 4 4 4 5 5 5 9 10 11 11 2 3 8 14 6 8 9 7 8 10 10 11 12 13 1.0912 1.093 1.4945 1.093 1.0816 1.4279 1.3097 1.0788 1.3617 1.3778 1.3663 1.4293 1.3273 1.3167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 8 6 6 8 7 7 8 1 1 4 4 5 5 9 10 10 12 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 10 10 10 11 11 11 3 8 14 8 14 14 8 9 9 8 10 10 4 5 5 10 9 11 11 12 13 13 108.0062 110.9881 108.0109 111.0408 107.5942 111.0553 127.628 119.6518 112.7202 131.127 121.0706 107.8024 127.5772 128.7202 103.7026 104.9448 110.83 127.6814 121.4885 119.0126 121.9135 119.0739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 14 14 6 6 9 9 6 8 7 7 10 10 7 7 8 8 4 4 5 5 9 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 4 5 4 5 4 5 1 5 1 5 10 10 1 4 1 4 9 11 9 11 5 11 12 13 12 -179.4076 0.602 -59.2545 120.7551 60.4237 -119.5667 0.0136 -179.9941 -179.9997 -0.0074 179.991 0.0031 -0.0074 -179.9996 -179.9995 0.0084 179.9998 -0.0752 -0.0072 179.9178 0.0024 -179.9279 0.0652 -179.9344 179.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 1 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0.000000 1.091161 0.000000 1.092994 1.767041 0.000000 2.621970 3.495720 2.957285 0.000000 2.575616 2.737589 3.283219 2.194092 0.000000 3.017274 4.045201 3.109056 1.081592 3.249915 0.000000 3.026974 2.776867 3.777140 3.262680 1.078838 4.302205 0.000000 1.494475 2.142979 2.145041 1.427899 1.361659 2.257053 2.224998 0.000000 3.717298 4.412407 4.127139 1.309668 2.259174 2.070486 3.271521 2.280067 0.000000 3.677840 4.049157 4.262473 2.122520 1.377863 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 1 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|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 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|10 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|11 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|12 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10422 0.88507 0.22030 0.21978 0.20772 0.72925 0.52284 0.52369 0.50933 0.47889 0.33261 0.33572 0.21683 0.46578 0.05830 0.00494 0.05577 0.01114 0.01240 0.00614 0.00624 0.00922 0.27054 0.48480 0.05218 -0.00480 0.00883 0.00516 0.00898 0.26964 0.48188 0.04586 0.00508 0.00953 0.00797 0.00540 1.10445 0.88466 0.23399 0.17766 0.22486 0.76454 0.52253 0.44923 0.50846 0.45430 0.17595 0.31749 0.11125 0.26720 0.03162 0.03184 0.01801 0.02184 0.02246 0.01591 0.01205 0.00869 1.10443 0.88462 0.24645 0.18808 0.20214 0.75851 0.53570 0.46816 0.47375 0.45626 0.20359 0.34625 0.08402 0.08477 0.14011 0.03333 0.02001 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0.02038 0.00055 0.00148 0.00021 0.00135 0.00091 1.07784 0.91685 0.41959 0.39960 0.36112 1.07823 0.83136 0.79891 0.75051 0.86780 0.60785 0.60509 0.41802 -0.22228 0.03332 0.02513 0.00611 0.00246 0.00103 0.00115 0.00005 0.00004 0.26962 0.48185 0.04546 0.00508 0.00618 0.01216 0.00456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H H C C H H C N N B F F H -0.916150 0.174324 0.174648 -0.359002 -0.307298 0.224078 0.243714 0.571087 -0.095276 -0.308891 0.447289 -0.043825 0.020217 0.175085 -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 -0.496591 -0.471270 -0.392242 -0.367005 -0.340289 0.031394 0.039865 0.054543 0.058790 0.068551 1.748405 1.348954 1.933664 1.526413 1.352068 1.569970 0.139073 0.144124 0.180393 0.214480 4.879777738498D+02 -0.5559 -0.7757 3.6695 3.7916 -51.7496 -61.0932 -79.0924 -5.1109 8.9565 28.3965 12.2288 2.8852 -15.1140 -5.1109 8.9565 28.3965 -380.4103 -1163.4680 737.2033 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AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nCHHC3C3HHC3N2NBFFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s1;/rC:.929,6.1836,-.9974;1.7215,6.2511,-.2503;.1202,6.853,-.6933;.7076,6.5838,-3.5792;2.7014,6.9048,-2.7213;-.3404,6.3624,-3.7289;3.6044,7.0167,-2.1418;1.441,6.5426,-2.3547;1.4474,6.9378,-4.6003;2.6938,7.141,-4.0787;3.7903,7.5461,-4.9012;4.9804,7.7299,-4.3429;3.654,7.7421,-6.1961;.5367,5.1635,-.9828; Gaussian 16 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nCHHC3C3HHC3N2NBFFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s1;/rC:.929,6.1836,-.9974;1.7215,6.2511,-.2503;.1202,6.853,-.6933;.7076,6.5838,-3.5792;2.7014,6.9048,-2.7213;-.3404,6.3624,-3.7289;3.6044,7.0167,-2.1418;1.441,6.5426,-2.3547;1.4474,6.9378,-4.6003;2.6938,7.141,-4.0787;3.7903,7.5461,-4.9012;4.9804,7.7299,-4.3429;3.654,7.7421,-6.1961;.5367,5.1635,-.9828; nprocshared=64 mem=60GB oldchk=MePBF2_ESP.chk chk=MePBF2_NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MePBF2_NBO Redundant internal coordinates found in file. (old form). 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0|6D+1|6D-1|6D+2|6D-2|11 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|12 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10422 0.88507 0.22030 0.21978 0.20772 0.72925 0.52284 0.52369 0.50933 0.47889 0.33261 0.33572 0.21683 0.46578 0.05830 0.00494 0.05577 0.01114 0.01240 0.00614 0.00624 0.00922 0.27054 0.48480 0.05218 -0.00480 0.00883 0.00516 0.00898 0.26964 0.48188 0.04586 0.00508 0.00953 0.00797 0.00540 1.10445 0.88466 0.23399 0.17766 0.22486 0.76454 0.52253 0.44923 0.50846 0.45430 0.17595 0.31749 0.11125 0.26720 0.03162 0.03184 0.01801 0.02184 0.02246 0.01591 0.01205 0.00869 1.10443 0.88462 0.24645 0.18808 0.20214 0.75851 0.53570 0.46816 0.47375 0.45626 0.20359 0.34625 0.08402 0.08477 0.14011 0.03333 0.02001 0.02356 0.02011 0.01356 0.01101 0.00890 0.27109 0.49272 0.02748 -0.03949 0.01441 0.00600 0.00370 0.26920 0.48158 0.02527 -0.04556 0.01208 0.00635 0.00736 1.10435 0.88481 0.22874 0.18477 0.22635 0.75189 0.52156 0.46442 0.52054 0.42378 0.22022 0.37314 0.26146 -0.55401 -0.11506 -0.01170 -0.12799 0.01848 0.02257 0.01130 0.00831 0.01099 1.09581 0.89552 0.20571 0.23090 0.30967 0.91207 0.49937 0.53335 0.67266 0.80651 0.16865 0.42249 0.37616 -0.10910 0.04273 -0.00166 -0.01186 0.00917 0.01474 0.00733 0.00793 0.00715 1.09534 0.89605 0.25039 0.28704 0.25711 0.85689 0.59289 0.65461 0.59732 0.62253 0.26314 0.53752 0.30251 -0.09326 0.19364 0.00847 -0.05614 0.00980 0.01299 0.00713 0.00627 0.00664 1.13234 0.85450 0.19559 0.09471 0.19704 0.63103 0.33948 0.23313 0.32645 0.11480 -0.01761 0.07787 0.03853 -0.01133 -0.00225 0.00669 -0.00902 0.08633 0.12321 0.05593 0.03876 0.04651 1.07784 0.91685 0.37037 0.40079 0.40943 1.07672 0.76230 0.80035 0.81611 0.87348 0.45915 0.60975 0.58145 -0.17240 0.00815 0.02860 0.02038 0.00055 0.00148 0.00021 0.00135 0.00091 1.07784 0.91685 0.41959 0.39960 0.36112 1.07823 0.83136 0.79891 0.75051 0.86780 0.60785 0.60509 0.41802 -0.22228 0.03332 0.02513 0.00611 0.00246 0.00103 0.00115 0.00005 0.00004 0.26962 0.48185 0.04546 0.00508 0.00618 0.01216 0.00456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H H C C H H C N N B F F H -0.916150 0.174324 0.174648 -0.359002 -0.307298 0.224078 0.243714 0.571087 -0.095276 -0.308891 0.447289 -0.043825 0.020217 0.175085 -0.00000 alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.496591 -0.471270 -0.392242 -0.367005 -0.340289 0.031394 0.039865 0.054543 0.058790 0.068551 1.748404 1.348954 1.933664 1.526413 1.352068 1.569970 0.139073 0.144124 0.180393 0.214480 4.879777745467D+02 -0.5559 -0.7757 3.6695 3.7916 -51.7496 -61.0932 -79.0924 -5.1109 8.9565 28.3965 12.2288 2.8852 -15.1140 -5.1109 8.9565 28.3965 -380.4103 -1163.4680 737.2033 -163.0231 -370.7622 206.5781 -182.5684 -567.6869 397.8118 70.0803 -2540.4855 -15818.6120 -5939.4161 -2819.4120 1638.0699 -2948.3703 5521.1659 1902.0986 5355.2226 -3066.0026 -1347.5281 -4869.2321 1531.0615 1026.2877 -1363.1708 GINC-IRENE3556 ZOUBRITL 2021-03-10T00:00:00.000 0 MePBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-489.5984206 RMSD=2.164e-09 Dipole=-0.2186927,-0.3051815,1.4436923 Quadrupole=9.0918051,2.1450809,-11.2368859,-3.7998314,6.6589075,21.1121037 PG=C01 [X(C4H5B1F2N2)] 0 0.9290078137 6.1836318114 -0.9973646709 0 1.7214781082 6.2510863513 -0.2503171793 0 0.1202160617 6.8529857627 -0.6933304436 0 0.7075943716 6.5838202607 -3.5791608251 0 2.7013869605 6.9048095761 -2.7213411899 0 -0.340447942 6.3624187722 -3.728927786 0 3.6044192124 7.0167112218 -2.1417593635 0 1.4409782986 6.5426431797 -2.3547352131 0 1.4474278317 6.9377746147 -4.6002790042 0 2.6937884683 7.1410412113 -4.0787214816 0 3.7903380556 7.546119389 -4.9012235859 0 4.980405444 7.7299056669 -4.3428517523 0 3.6539818931 7.7421017155 -6.1961306951 0 0.5367401626 5.1635258168 -0.9827731995 Gaussian 16 GINC-IRENE3271 ZOUBRITL MePBF2 ES64L-G16RevC.01 1-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 124.8640064 0 1 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nCHHC3C3HHC3N2NBFFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s1;/rC:.9304,6.1655,-.996;1.7052,6.348,-.2534;.0751,6.7971,-.7435;.7006,6.6012,-3.5738;2.7054,6.8935,-2.7218;-.3498,6.3889,-3.72;3.61,6.9762,-2.1409;1.4415,6.5443,-2.3555;1.4399,6.9577,-4.594;2.6916,7.1428,-4.0749;3.7903,7.5425,-4.8986;4.9855,7.7011,-4.3448;3.6492,7.7553,-6.1901;.6124,5.1445,-.9617; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MePBF2_WB97XD_TZ.log nprocshared=64 mem=30GB chk=MePBF2_WB97XD_TZ.chk # opt=(maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=6,18=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=6,18=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=300,8=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MePBF2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 4 4 4 5 5 5 9 10 11 11 2 3 8 14 6 8 9 7 8 10 10 11 12 13 1.0886 1.0928 1.5009 1.07 1.0816 1.427 1.3094 1.0782 1.3615 1.3759 1.3676 1.4302 1.3268 1.3165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 8 6 6 8 7 7 8 1 1 4 4 5 5 9 10 10 12 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 10 10 10 11 11 11 3 8 14 8 14 14 8 9 9 8 10 10 4 5 5 10 9 11 11 12 13 13 107.6153 109.466 110.4629 109.2635 108.1476 111.7795 127.721 119.7652 112.5138 130.8064 121.6284 107.5619 127.3414 128.6476 104.0061 104.9408 110.9768 127.5372 121.486 119.0162 121.8599 119.1239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 14 14 6 6 9 9 6 8 7 7 10 10 7 7 8 8 4 4 5 5 9 9 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 4 5 4 5 4 5 1 5 1 5 10 10 1 4 1 4 9 11 9 11 5 11 12 13 12 13 -172.4431 8.4968 -54.8279 126.112 64.8377 -114.2224 0.4693 179.7127 -179.473 -0.2296 -179.8172 0.1302 0.1199 -179.11 179.456 0.2261 179.2441 -0.6853 -0.1657 179.9049 0.0204 179.9547 0.2712 -179.8311 -179.6515 0.2462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.01369 0.01765 0.01863 0.02078 0.02260 0.02965 0.04860 0.06212 0.07212 0.07893 0.14591 0.15734 0.16002 0.16031 0.16399 0.24728 0.24945 0.24985 0.25000 0.25585 0.27115 0.32207 0.34218 0.35001 0.35886 0.36080 0.36522 0.38838 0.40908 0.46864 0.48162 0.53315 0.60122 0.62495 0.62907 -1.19544002e-07 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 2.06200 2.06546 2.82415 2.06547 2.04391 2.69834 2.47491 2.03871 2.57316 2.60378 2.58192 2.70102 2.50836 2.48828 1.88499 1.93714 1.88520 1.93809 1.87784 1.93823 2.22742 2.08842 1.96734 2.28868 2.11295 1.88155 2.22654 2.24672 1.80992 1.83169 1.93428 2.22844 2.12047 2.07715 2.12787 2.07816 -3.13124 0.01109 -1.03420 2.10813 1.05454 -2.08631 0.00063 -3.14156 -3.14142 -0.00042 3.14124 0.00006 -0.00099 3.14121 3.14159 0.00060 -3.14134 0.00014 -0.00061 3.14087 0.00034 -3.14115 -0.00028 3.14139 3.14119 -0.00032 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00003 0.00013 0.00032 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00012 0.00009 0.00007 -0.00001 0.00025 -0.00029 0.00001 -0.00011 0.00010 -0.00006 0.00004 0.00003 0.00008 -0.00000 -0.00007 -0.00010 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00078 -0.00144 -0.00086 -0.00152 -0.00073 -0.00139 -0.00073 -0.00020 -0.00023 0.00030 0.00031 -0.00014 0.00051 -0.00002 0.00021 -0.00032 -0.00000 -0.00014 0.00027 0.00013 -0.00007 0.00006 0.00015 0.00009 -0.00001 -0.00006 -0.00002 -0.00005 -0.00010 -0.00023 0.00002 -0.00004 0.00002 -0.00001 0.00007 -0.00007 0.00004 0.00002 -0.00002 -0.00000 0.00016 -0.00011 -0.00010 -0.00006 -0.00018 0.00028 0.00008 0.00006 -0.00014 0.00002 0.00004 -0.00006 -0.00005 -0.00007 0.00012 0.00009 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00004 -0.00004 0.00005 0.00006 -0.00002 -0.00002 0.00035 0.00035 0.00006 0.00006 -0.00019 0.00008 0.00016 0.00017 -0.00017 -0.00017 -0.00006 -0.00046 0.00023 -0.00017 -0.00019 0.00018 0.00051 0.00048 0.00007 0.00005 0.00000 -0.00002 0.00003 0.00009 0.00001 -0.00006 0.00004 0.00001 0.00005 -0.00008 0.00002 0.00003 -0.00004 -0.00000 0.00005 -0.00002 -0.00003 -0.00006 0.00008 -0.00001 0.00009 -0.00005 -0.00004 -0.00005 0.00008 -0.00003 0.00003 -0.00007 0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00005 0.00004 -0.00082 -0.00147 -0.00081 -0.00146 -0.00076 -0.00141 -0.00037 0.00015 -0.00017 0.00036 0.00012 -0.00007 0.00068 0.00015 0.00004 -0.00049 -0.00007 -0.00060 0.00050 -0.00004 -0.00026 0.00024 0.00065 0.00058 0.00006 -0.00001 2.06200 2.06544 2.82418 2.06556 2.04392 2.69828 2.47496 2.03872 2.57321 2.60370 2.58193 2.70105 2.50832 2.48827 1.88504 1.93713 1.88517 1.93803 1.87792 1.93822 2.22751 2.08837 1.96731 2.28864 2.11303 1.88152 2.22657 2.24665 1.80996 1.83168 1.93431 2.22845 2.12043 2.07716 2.12782 2.07820 -3.13205 0.00962 -1.03501 2.10667 1.05379 -2.08772 0.00025 -3.14141 -3.14159 -0.00006 3.14136 -0.00001 -0.00031 3.14135 -3.14156 0.00011 -3.14141 -0.00046 -0.00012 3.14083 0.00008 -3.14092 0.00037 -3.14121 3.14126 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000011 0.001612 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.302838e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 4 4 4 5 5 5 9 10 11 11 2 3 8 14 6 8 9 7 8 10 10 11 12 13 1.0912 1.093 1.4945 1.093 1.0816 1.4279 1.3097 1.0788 1.3617 1.3779 1.3663 1.4293 1.3274 1.3167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 8 6 6 8 7 7 8 1 1 4 4 5 5 9 10 10 12 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 10 10 10 11 11 11 3 8 14 8 14 14 8 9 9 8 10 10 4 5 5 10 9 11 11 12 13 13 108.002 110.9902 108.0143 111.0442 107.5924 111.0522 127.6218 119.6577 112.7205 131.1319 121.0632 107.805 127.5716 128.7276 103.7008 104.9478 110.8259 127.6804 121.4937 119.012 121.9181 119.07 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 14 14 6 6 9 9 6 8 7 7 10 10 7 7 8 8 4 4 5 5 9 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 4 5 4 5 4 5 1 5 1 5 10 10 1 4 1 4 9 11 9 11 5 11 12 13 12 -179.4068 0.6355 -59.2553 120.787 60.4209 -119.5367 0.036 -179.998 -179.9902 -0.0242 179.9795 0.0034 -0.0567 179.9779 -180.0003 0.0342 -179.9856 0.008 -0.0352 179.9584 0.0192 -179.9748 -0.0159 -180.0115 179.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 1 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 0 124.8640064 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-0.00124 -0.02882 0.00994 -0.00190 0.04068 0.03157 0.09085 -0.00437 -0.00395 -0.00929 0.00483 0.03997 -0.00589 -0.00499 0.00714 0.00553 0.01600 0.01663 0.02551 0.03393 0.00110 -0.04236 0.01541 -0.01291 0.00004 -0.00032 0.00086 0.21181 0.26150 0.32029 -0.00924 -0.01378 0.00340 0.00086 -0.00436 -0.00105 -0.02215 0.02697 0.01097 0.03564 -0.02619 -0.00252 0.00008 0.00194 0.01840 0.00441 0.09343 -0.00088 -0.00523 0.00995 0.11307 -0.00428 0.00424 -0.00989 0.00324 0.00068 0.01661 0.04163 0.04381 -0.01281 0.01582 0.00171 -0.00045 0.00064 -0.00016 -0.00003 -0.00148 0.00029 0.00064 0.00081 0.00002 -0.00127 0.00068 -0.00061 0.00016 0.00009 0.00110 -0.00010 0.00010 0.00005 -0.00005 -0.00079 0.00027 -0.00024 -0.00049 -0.00009 -0.00473 -0.00018 -0.00022 -0.00036 0.00002 -0.00036 0.00021 -0.00057 -0.00018 -0.00019 -0.00071 0.00032 0.00024 0.00061 0.00012 0.00009 -0.00003 -0.00016 0.00015 0.00033 -0.00048 0.00019 0.00011 0.00031 -0.00022 -0.04579 0.07071 0.00952 0.01973 0.05381 -0.01436 -0.00049 -0.00350 0.00168 0.00059 -0.06364 0.10559 0.01416 0.02560 0.09024 -0.02936 0.02677 -0.02607 -0.01434 0.02679 -0.02320 0.03030 0.01012 0.02080 0.05981 0.01204 -0.45806 0.16201 0.32647 -0.08820 0.00553 0.00015 0.00824 0.01936 0.00950 0.09711 -1.25860 0.81768 0.42286 2.85511 0.00122 -0.00532 -0.00073 0.00086 0.00266 -0.00054 0.00203 -0.00090 -0.00191 -0.00450 -0.00370 0.00786 0.00139 0.00048 0.00189 -0.00010 0.00851 -0.00670 -0.00308 -0.00620 -0.00808 -0.00201 -0.00303 0.00053 0.00002 -0.00418 0.00309 0.00009 -0.00015 0.00166 1 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 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 5 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 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 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 9 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 10 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 11 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 12 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 1 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|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 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|10 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|11 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|12 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10422 0.88507 0.22030 0.21978 0.20772 0.72925 0.52284 0.52369 0.50933 0.47888 0.33260 0.33570 0.21685 0.46575 0.05826 0.00499 0.05575 0.01114 0.01240 0.00614 0.00624 0.00921 0.27054 0.48480 0.05217 -0.00480 0.00882 0.00516 0.00898 0.26964 0.48188 0.04586 0.00508 0.00953 0.00797 0.00540 1.10445 0.88466 0.23399 0.17767 0.22486 0.76454 0.52253 0.44923 0.50845 0.45430 0.17602 0.31741 0.11125 0.26719 0.03166 0.03180 0.01804 0.02184 0.02246 0.01590 0.01205 0.00869 1.10443 0.88462 0.24645 0.18808 0.20212 0.75851 0.53569 0.46816 0.47375 0.45627 0.20357 0.34622 0.08408 0.08476 0.14015 0.03326 0.02005 0.02356 0.02011 0.01356 0.01101 0.00890 0.27110 0.49272 0.02748 -0.03949 0.01441 0.00600 0.00370 0.26921 0.48158 0.02527 -0.04556 0.01208 0.00635 0.00736 1.10435 0.88481 0.22874 0.18477 0.22634 0.75189 0.52155 0.46443 0.52054 0.42378 0.22019 0.37321 0.26141 -0.55410 -0.11504 -0.01153 -0.12808 0.01848 0.02258 0.01130 0.00832 0.01099 1.09581 0.89552 0.20571 0.23090 0.30968 0.91206 0.49938 0.53335 0.67267 0.80649 0.16868 0.42244 0.37617 -0.10908 0.04276 -0.00167 -0.01189 0.00917 0.01474 0.00733 0.00793 0.00715 1.09534 0.89605 0.25038 0.28704 0.25711 0.85689 0.59288 0.65462 0.59732 0.62254 0.26309 0.53755 0.30255 -0.09330 0.19361 0.00849 -0.05608 0.00980 0.01299 0.00713 0.00627 0.00664 1.13234 0.85450 0.19559 0.09468 0.19706 0.63103 0.33948 0.23310 0.32647 0.11476 -0.01758 0.07789 0.03846 -0.01134 -0.00225 0.00668 -0.00902 0.08634 0.12323 0.05594 0.03874 0.04649 1.07784 0.91685 0.37038 0.40079 0.40943 1.07672 0.76230 0.80034 0.81611 0.87349 0.45919 0.60975 0.58145 -0.17238 0.00815 0.02859 0.02038 0.00055 0.00148 0.00021 0.00135 0.00091 1.07784 0.91685 0.41959 0.39961 0.36111 1.07823 0.83136 0.79892 0.75049 0.86780 0.60786 0.60513 0.41798 -0.22225 0.03333 0.02514 0.00611 0.00246 0.00103 0.00115 0.00005 0.00004 0.26962 0.48185 0.04545 0.00508 0.00618 0.01216 0.00456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H H C C H H C N N B F F H -0.916115 0.174332 0.174643 -0.359009 -0.307310 0.224082 0.243708 0.571090 -0.095294 -0.308916 0.447385 -0.043878 0.020180 0.175102 -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 -0.496591 -0.471278 -0.392237 -0.367008 -0.340299 0.031393 0.039865 0.054543 0.058791 0.068551 1.748434 1.348915 1.933638 1.526455 1.352052 1.569946 0.139070 0.144123 0.180399 0.214491 4.879776892491D+02 -0.5566 -0.7762 3.6697 3.7920 -51.7544 -61.0991 -79.0942 -5.1165 8.9598 28.3981 12.2282 2.8834 -15.1116 -5.1165 8.9598 28.3981 -380.4386 -1163.5260 737.2219 -163.0615 -370.7980 206.6032 -182.5900 -567.6899 397.8159 70.0993 -2540.6695 -15819.1331 -5939.6195 -2819.6106 1638.2382 -2948.6070 5521.0833 1902.2840 5355.2309 -3066.2596 -1347.6998 -4869.1268 1531.2204 1026.3722 -1363.2596 0 -489.5984205 7.248E-9 2.687E-5 9.0913318,2.1437733,-11.2351051,-3.8040016,6.6613786,21.1133084 C01 [X(C4H5B1F2N2)] -0.218989 -0.3053797 1.4437743 0.000001964 0.000024240 0.000005152 0.000001631 -0.000004458 -0.000001220 0.000001301 0.000001420 -0.000011772 -0.000001555 0.000020446 0.000047189 0.000015509 0.000095990 -0.000014601 0.000002324 -0.000002715 -0.000013312 0.000002256 -0.000016403 0.000009757 -0.000016887 -0.000048511 -0.000036036 0.000003921 0.000014750 -0.000038561 -0.000014046 -0.000081492 0.000044706 0.000030159 0.000022631 0.000001638 -0.000016862 -0.000011114 -0.000003551 -0.000005286 -0.000000282 0.000006809 -0.000004427 -0.000014501 0.000003802 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nCHHC3C3HHC3N2NBFFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s1;/rC:.929,6.1835,-.9974;1.7214,6.251,-.2502;.12,6.8525,-.6932;.7076,6.584,-3.5791;2.7014,6.9049,-2.7213;-.3405,6.3626,-3.7287;3.6044,7.0171,-2.1418;1.441,6.5429,-2.3546;1.4473,6.9382,-4.6002;2.6937,7.1416,-4.0787;3.7904,7.546,-4.9013;4.9804,7.73,-4.3428;3.6543,7.7411,-6.1964;.537,5.1633,-.9831; Gaussian 16 GINC-IRENE3271 ZOUBRITL MePBF2 ES64L-G16RevC.01 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 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nCHHC3C3HHC3N2NBFFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s1;/rC:.929,6.1835,-.9974;1.7214,6.251,-.2502;.12,6.8525,-.6932;.7076,6.584,-3.5791;2.7014,6.9049,-2.7213;-.3405,6.3626,-3.7287;3.6044,7.0171,-2.1418;1.441,6.5429,-2.3546;1.4473,6.9382,-4.6002;2.6937,7.1416,-4.0787;3.7904,7.546,-4.9013;4.9804,7.73,-4.3428;3.6543,7.7411,-6.1964;.537,5.1633,-.9831; MePBF2 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 1 4 4 4 5 5 5 9 10 11 11 2 3 8 14 6 8 9 7 8 10 10 11 12 13 1.0912 1.093 1.4945 1.093 1.0816 1.4279 1.3097 1.0788 1.3617 1.3779 1.3663 1.4293 1.3274 1.3167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 8 6 6 8 7 7 8 1 1 4 4 5 5 9 10 10 12 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 10 10 10 11 11 11 3 8 14 8 14 14 8 9 9 8 10 10 4 5 5 10 9 11 11 12 13 13 108.002 110.9902 108.0143 111.0442 107.5924 111.0522 127.6218 119.6577 112.7205 131.1319 121.0632 107.805 127.5716 128.7276 103.7008 104.9478 110.8259 127.6804 121.4937 119.012 121.9181 119.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 14 14 6 6 9 9 6 8 7 7 10 10 7 7 8 8 4 4 5 5 9 9 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 4 5 4 5 4 5 1 5 1 5 10 10 1 4 1 4 9 11 9 11 5 11 12 13 12 13 -179.4068 0.6355 -59.2553 120.787 60.4209 -119.5367 0.036 -179.998 -179.9902 -0.0242 179.9795 0.0034 -0.0567 179.9779 179.9997 0.0342 -179.9856 0.008 -0.0352 179.9584 0.0192 -179.9748 -0.0159 179.9885 179.9771 -0.0185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00714 0.00896 0.01114 0.01616 0.02523 0.04845 0.05306 0.05726 0.05759 0.07890 0.10232 0.11331 0.11989 0.12440 0.13409 0.15025 0.16379 0.16770 0.17983 0.22284 0.26180 0.30999 0.33375 0.33775 0.34276 0.34849 0.36773 0.37423 0.38795 0.39951 0.40912 0.41700 0.50356 0.51618 0.59488 Angle between quadratic step and forces= 63.22 degrees. 1 2 0.00039279 0.00000019 0.00000013 0.00000006 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 2.06200 2.06546 2.82415 2.06547 2.04391 2.69834 2.47491 2.03871 2.57316 2.60378 2.58192 2.70102 2.50836 2.48828 1.88499 1.93714 1.88520 1.93809 1.87784 1.93823 2.22742 2.08842 1.96734 2.28868 2.11295 1.88155 2.22654 2.24672 1.80992 1.83169 1.93428 2.22844 2.12047 2.07715 2.12787 2.07816 -3.13124 0.01109 -1.03420 2.10813 1.05454 -2.08631 0.00063 -3.14156 -3.14142 -0.00042 3.14124 0.00006 -0.00099 3.14121 3.14159 0.00060 -3.14134 0.00014 -0.00061 3.14087 0.00034 -3.14115 -0.00028 3.14139 3.14119 -0.00032 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.14130 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000011 0.001891 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.040548e-08 0.000000 1.091161 0.000000 1.092994 1.767041 0.000000 2.621970 3.495720 2.957285 0.000000 2.575616 2.737589 3.283219 2.194092 0.000000 3.017274 4.045201 3.109056 1.081592 3.249915 0.000000 3.026974 2.776867 3.777140 3.262680 1.078838 4.302205 0.000000 1.494475 2.142979 2.145041 1.427899 1.361659 2.257053 2.224998 0.000000 3.717298 4.412407 4.127139 1.309668 2.259174 2.070486 3.271521 2.280067 0.000000 3.677840 4.049157 4.262473 2.122520 1.377863 3.152053 2.143922 2.213597 1.366292 0.000000 5.028352 5.252631 5.626752 3.489591 2.519738 4.454136 2.815829 3.607105 2.439278 1.429318 0.000000 5.477008 5.436746 6.141097 4.489286 2.916157 5.528003 2.691831 4.229609 3.629877 2.375950 1.327368 0.000000 6.073145 6.427546 6.600429 4.107604 3.699081 4.893690 4.118970 4.592765 2.839638 2.401424 1.316739 2.279064 0.000000 1.093001 1.767184 1.763926 2.964270 3.277085 3.122016 3.766749 2.145145 4.130643 4.260017 5.622628 6.133500 6.598579 0.000000 4.1256160 1.0081205 0.8142473 1 -489.598420523 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=817982831. 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= 3.74D+01 3.15D+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= 5.44D+00 4.72D-01. 42 vectors produced by pass 2 Test12= 1.47D-14 2.22D-09 XBig12= 1.22D-01 6.25D-02. 42 vectors produced by pass 3 Test12= 1.47D-14 2.22D-09 XBig12= 1.16D-03 5.47D-03. 42 vectors produced by pass 4 Test12= 1.47D-14 2.22D-09 XBig12= 9.32D-06 3.73D-04. 42 vectors produced by pass 5 Test12= 1.47D-14 2.22D-09 XBig12= 6.46D-08 3.08D-05. 40 vectors produced by pass 6 Test12= 1.47D-14 2.22D-09 XBig12= 3.96D-10 2.35D-06. 21 vectors produced by pass 7 Test12= 1.47D-14 2.22D-09 XBig12= 2.46D-12 2.27D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 2.22D-09 XBig12= 1.52D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 316 with 45 vectors. Isotropic polarizability for W= 0.000000 78.40 Bohr**3. 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3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 1 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|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 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|10 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|11 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|12 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10422 0.88507 0.22030 0.21978 0.20772 0.72925 0.52284 0.52369 0.50933 0.47888 0.33260 0.33570 0.21685 0.46575 0.05826 0.00499 0.05575 0.01114 0.01240 0.00614 0.00624 0.00921 0.27054 0.48480 0.05217 -0.00480 0.00882 0.00516 0.00898 0.26964 0.48188 0.04586 0.00508 0.00953 0.00797 0.00540 1.10445 0.88466 0.23399 0.17767 0.22486 0.76454 0.52253 0.44923 0.50845 0.45430 0.17602 0.31741 0.11125 0.26719 0.03166 0.03180 0.01804 0.02184 0.02246 0.01590 0.01205 0.00869 1.10443 0.88462 0.24645 0.18808 0.20212 0.75851 0.53569 0.46816 0.47375 0.45627 0.20357 0.34622 0.08408 0.08476 0.14015 0.03326 0.02005 0.02356 0.02011 0.01356 0.01101 0.00890 0.27110 0.49272 0.02748 -0.03949 0.01441 0.00600 0.00370 0.26921 0.48158 0.02527 -0.04556 0.01208 0.00635 0.00736 1.10435 0.88481 0.22874 0.18477 0.22634 0.75189 0.52155 0.46443 0.52054 0.42378 0.22019 0.37321 0.26141 -0.55410 -0.11504 -0.01153 -0.12808 0.01848 0.02258 0.01130 0.00832 0.01099 1.09581 0.89552 0.20571 0.23090 0.30968 0.91206 0.49938 0.53335 0.67267 0.80649 0.16868 0.42244 0.37617 -0.10908 0.04276 -0.00167 -0.01189 0.00917 0.01474 0.00733 0.00793 0.00715 1.09534 0.89605 0.25038 0.28704 0.25711 0.85689 0.59288 0.65462 0.59732 0.62254 0.26309 0.53755 0.30255 -0.09330 0.19361 0.00849 -0.05608 0.00980 0.01299 0.00713 0.00627 0.00664 1.13234 0.85450 0.19559 0.09468 0.19706 0.63103 0.33948 0.23310 0.32647 0.11476 -0.01758 0.07789 0.03846 -0.01134 -0.00225 0.00668 -0.00902 0.08634 0.12323 0.05594 0.03874 0.04649 1.07784 0.91685 0.37038 0.40079 0.40943 1.07672 0.76230 0.80034 0.81611 0.87349 0.45919 0.60975 0.58145 -0.17238 0.00815 0.02859 0.02038 0.00055 0.00148 0.00021 0.00135 0.00091 1.07784 0.91685 0.41959 0.39961 0.36111 1.07823 0.83136 0.79892 0.75049 0.86780 0.60786 0.60513 0.41798 -0.22225 0.03333 0.02514 0.00611 0.00246 0.00103 0.00115 0.00005 0.00004 0.26962 0.48185 0.04545 0.00508 0.00618 0.01216 0.00456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H H C C H H C N N B F F H -0.916115 0.174332 0.174643 -0.359009 -0.307310 0.224082 0.243708 0.571090 -0.095294 -0.308916 0.447385 -0.043878 0.020180 0.175102 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 8 9 10 11 12 13 C C C C N N B F F -0.392039 -0.134927 -0.063601 0.571090 -0.095294 -0.308916 0.447385 -0.043878 0.020180 -0.00000 91.213 11.372 54.712 -9.755 -9.138 89.270 88.518 9.363 55.507 -4.313 -6.417 82.838 -13.5190 -9.2803 -0.0002 0.0003 0.0007 6.5423 84.9585 92.8984 127.4205 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 84.9416 92.8905 127.4195 147.0021 292.7173 310.3550 360.5920 472.0263 605.7986 609.5743 655.5742 698.4410 706.5976 847.5469 915.2940 966.4640 1004.6678 1037.8908 1072.4738 1101.7573 1216.0911 1262.9632 1307.4769 1391.7213 1404.4276 1429.5967 1480.0604 1484.7653 1494.1754 1525.6649 1675.0015 3051.4263 3116.9336 3137.9476 3241.9882 3274.8373 7.7830 1.0911 4.0708 6.5931 3.9843 3.6992 8.5670 6.8206 3.7254 8.2485 4.2226 8.4965 5.4461 1.3836 1.3001 7.4285 1.5812 2.6381 1.4981 3.1263 1.6317 2.2451 4.8484 10.0652 2.1771 1.6743 5.3800 1.0404 1.3705 3.9003 6.1405 1.0368 1.1016 1.1023 1.0974 1.1000 0.0331 0.0055 0.0389 0.0839 0.2011 0.2099 0.6563 0.8954 0.8055 1.8058 1.0692 2.4420 1.6021 0.5856 0.6417 4.0881 0.9403 1.6743 1.0152 2.2359 1.4218 2.1099 4.8833 11.4862 2.5300 2.0161 6.9437 1.3513 1.8028 5.3489 10.1504 5.6878 6.3059 6.3951 6.7957 6.9506 0.9661 0.1076 0.2725 0.8763 0.5603 1.7577 9.8917 2.3148 1.6626 15.0158 93.0818 17.5469 6.1993 25.2545 11.3955 149.5891 13.9810 29.6163 2.4208 19.1643 18.1071 66.4543 121.9320 391.0641 83.2456 11.9691 363.5010 10.9453 145.2846 473.2935 14.6329 30.7623 15.2744 16.5199 4.3400 1.4420 -0.07 0.27 0.05 -0.11 0.43 0.07 -0.09 0.33 -0.13 0.04 -0.18 -0.03 0.00 -0.00 0.00 0.06 -0.25 -0.05 -0.03 0.11 0.03 -0.01 0.02 0.00 0.07 -0.26 -0.05 0.04 -0.16 -0.02 0.00 0.00 0.00 0.05 -0.21 -0.04 -0.10 0.41 0.07 -0.07 0.27 0.23 0.01 -0.03 -0.01 -0.12 0.50 0.08 -0.38 -0.41 -0.22 -0.00 0.01 0.00 -0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.01 0.05 0.01 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.00 -0.00 0.00 0.54 -0.24 0.11 0.02 -0.11 -0.02 0.09 -0.43 -0.07 0.19 0.00 0.17 0.04 -0.16 -0.03 -0.07 0.29 0.05 0.10 -0.40 -0.07 -0.11 0.47 0.09 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.06 0.26 0.05 -0.01 0.03 0.01 0.05 -0.18 -0.04 -0.00 -0.01 -0.00 -0.20 -0.03 -0.19 0.29 0.06 0.08 0.44 0.11 -0.09 0.34 0.05 0.22 -0.08 -0.04 0.04 -0.02 0.03 -0.16 -0.09 -0.06 0.13 0.03 0.06 -0.25 0.03 0.01 -0.03 -0.18 -0.04 -0.05 -0.15 -0.00 -0.16 -0.05 -0.01 -0.03 -0.16 -0.09 0.25 0.25 0.07 -0.05 0.31 0.05 0.20 0.04 -0.16 -0.03 0.10 -0.42 -0.07 -0.00 -0.37 0.32 -0.04 0.17 0.03 -0.03 0.15 0.03 -0.05 0.23 0.04 -0.03 0.12 0.02 -0.07 0.30 0.05 0.04 -0.18 -0.03 0.04 -0.19 -0.03 0.02 -0.07 -0.01 -0.00 0.02 0.00 -0.01 0.04 0.01 0.14 -0.21 -0.43 0.22 0.05 0.03 0.49 0.15 -0.26 0.30 0.03 0.27 -0.05 0.02 -0.18 -0.11 -0.02 -0.01 -0.04 0.04 -0.31 -0.17 -0.06 0.09 -0.13 -0.01 -0.11 0.06 0.03 -0.10 0.02 -0.00 0.03 0.04 -0.01 0.10 0.07 0.01 0.03 -0.16 -0.06 0.13 0.30 0.02 0.26 0.00 -0.04 0.21 0.19 0.04 0.01 0.06 -0.05 0.39 -0.18 -0.05 0.02 -0.22 -0.06 0.07 -0.17 -0.03 -0.07 -0.27 -0.09 0.16 -0.24 -0.07 0.07 -0.12 -0.04 0.04 -0.07 -0.03 0.05 0.04 0.01 0.01 0.20 0.10 -0.33 0.33 0.08 -0.03 0.06 -0.06 0.38 -0.02 0.01 -0.11 -0.19 -0.06 0.07 -0.07 0.02 -0.27 -0.06 -0.04 0.14 0.05 0.05 -0.21 -0.09 -0.09 0.40 0.17 0.11 -0.41 0.14 0.03 -0.01 -0.28 -0.06 -0.04 -0.15 -0.01 -0.17 0.11 -0.00 0.17 0.26 0.07 -0.04 -0.07 -0.06 0.24 -0.07 0.03 -0.26 -0.00 0.02 0.00 0.01 -0.05 -0.01 -0.05 -0.11 0.16 0.01 -0.03 -0.01 0.05 -0.22 -0.04 0.07 -0.30 -0.05 0.17 -0.73 -0.13 -0.05 0.22 0.04 0.03 -0.13 -0.02 -0.04 0.15 0.03 -0.07 0.28 0.05 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.09 -0.02 -0.19 -0.14 -0.09 0.34 -0.13 -0.09 0.33 -0.14 -0.10 0.36 0.00 -0.00 0.00 -0.09 -0.01 -0.11 0.01 0.01 -0.07 -0.06 -0.01 -0.14 -0.08 -0.04 0.13 -0.03 -0.00 -0.06 0.06 0.05 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