Gaussian 09 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 140.8667064 0 1 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;s15;/rC:1.5976,.1558,-.038;-.2389,-1.3945,.7094;-1.6103,-1.4279,.5036;.2235,-.3074,.0376;-.7378,.3421,-.5895;-1.8078,-.3456,-.2782;-2.7423,-2.496,1.0059;-2.6966,-.0246,-.6371;2.177,-.4981,-.6908;1.59,1.1663,-.4381;2.0198,.1508,.9669;-3.1433,-3.1806,.0784;-2.0825,-3.3093,1.9962;-3.8084,-1.7649,1.6033;.5615,-2.1806,1.5;.0213,-2.9201,1.9354;1.4076,-2.5237,1.0674; g09 Output=MeQNH2BF2-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQNH2BF2-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 MeQNH2BF2-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 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 7 No pseudopotential on this center. 7 5 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 1 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. 15 7 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.8667064 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-0.00233 -0.00065 0.01472 0.01282 -0.01162 -0.01141 0.00154 -0.00586 0.00433 -0.00471 -0.00127 0.00410 0.01193 0.00889 -0.01126 -0.00624 0.00241 0.00966 -0.02334 0.01676 -0.00072 0.01484 -0.01873 -0.02683 0.01923 0.02506 -0.04162 -0.17328 0.48043 -0.21877 -0.15322 0.01078 -0.01930 0.01008 0.00125 -0.00811 -0.04509 -0.37943 0.45723 -0.44247 -1.54151 -0.00276 0.00326 -0.00077 -0.00236 0.00240 -0.00154 0.00320 -0.00160 0.00429 0.00288 -0.00308 0.00146 -0.00337 0.00106 0.00643 -0.00074 0.00312 -0.00303 0.00414 0.00585 -0.00214 -0.00322 -0.00754 0.00643 0.01223 -0.00272 -0.00252 0.00253 -0.00427 -0.00259 0.00438 -0.00609 0.00783 -0.00727 -0.03745 0.02042 -0.00231 0.00687 0.00175 0.00286 0.00873 -0.01401 0.01101 -0.00931 -0.05896 0.05367 -0.01533 0.01343 -0.01326 0.03267 -0.02452 0.01678 -0.00234 0.01485 -0.00434 0.13143 -0.21313 0.22932 -0.09380 -0.03464 -0.02273 0.00910 0.00511 -0.00146 0.00841 0.10157 -1.05766 1.30753 -1.36254 -0.45385 -0.00134 -0.00247 -0.00451 0.00385 0.00943 -0.00271 -0.00937 0.00842 -0.00888 -0.00244 -0.00052 -0.00297 -0.00448 0.00365 0.00748 -0.00151 0.00289 -0.00445 0.00337 0.00103 -0.00132 -0.00250 -0.00539 0.00318 0.00925 -0.00286 0.00554 -0.00284 0.00574 -0.00057 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 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 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 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 7 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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 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|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 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|7 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17748 0.22845 0.23420 0.73979 0.44848 0.54235 0.55513 0.50561 0.13416 0.33794 0.34180 0.13438 -0.00723 0.01965 0.01078 0.01110 0.01224 0.00678 0.01547 0.01173 1.10443 0.88483 0.23962 0.19953 0.19370 0.76065 0.53818 0.47810 0.47892 0.37424 0.13712 0.11709 0.22155 0.10621 -0.05757 0.00526 0.09623 0.02122 0.02538 0.01788 0.03095 0.02636 1.10456 0.88454 0.24238 0.20255 0.18073 0.77383 0.55156 0.48025 0.44806 0.53692 0.14123 0.16508 0.27002 0.33930 -0.05626 0.03805 0.03547 0.01215 0.01070 0.01520 0.02190 0.01187 1.09535 0.89599 0.25323 0.26178 0.27763 0.86518 0.59003 0.60240 0.63134 0.61475 0.29174 0.36302 0.43811 -0.30925 -0.01830 -0.02220 -0.05340 0.00943 0.01091 0.00605 0.01323 0.01339 1.09588 0.89548 0.20207 0.27635 0.25896 0.92985 0.49278 0.62229 0.58923 0.81461 0.11121 0.32236 0.36065 -0.07007 0.04866 0.05528 0.03543 0.00811 0.01512 0.00797 0.00772 0.01979 1.09534 0.89589 0.25491 0.26646 0.27492 0.86608 0.59270 0.61100 0.62894 0.61272 0.29435 0.34277 0.43996 -0.15618 0.08946 -0.01643 -0.00151 0.00802 0.00965 0.00567 0.01238 0.01303 1.13242 0.85522 0.14283 0.15227 0.15505 0.60915 0.32615 0.34829 0.34389 0.08194 0.07275 0.07985 0.10695 0.02197 0.00321 -0.00017 0.01246 0.04060 0.05167 0.05366 0.03848 0.06466 0.26425 0.38293 -0.11210 -0.02141 0.01887 0.00822 0.01057 0.27026 0.47268 0.01489 -0.01569 0.00607 0.00755 0.00826 0.26911 0.46703 0.02279 0.00378 0.00298 0.01292 0.00626 0.26911 0.46595 0.02987 -0.01000 0.00472 0.00474 0.01258 0.26580 0.55868 0.24157 -0.03515 0.00191 0.00364 0.00583 1.07784 0.91688 0.39853 0.39748 0.38466 1.07154 0.79189 0.79292 0.77481 0.88923 0.62024 0.59991 0.57305 -0.06825 0.03572 0.05915 0.03619 0.00045 0.00057 0.00084 0.00028 0.00043 1.07784 0.91687 0.38268 0.39784 0.39974 1.07282 0.77272 0.79439 0.79587 0.88533 0.55423 0.59891 0.61268 -0.09249 0.04113 0.03549 0.03660 0.00035 0.00069 0.00038 0.00054 0.00086 1.09523 0.89600 0.25262 0.27191 0.28277 0.83924 0.58449 0.61860 0.63530 0.69377 0.34413 0.44061 0.48027 -0.08024 -0.00179 0.02903 0.02745 0.00342 0.00718 0.00403 0.00230 0.00665 0.26125 0.38957 -0.02521 -0.00202 0.01319 0.01689 0.01475 0.26809 0.40829 0.00266 -0.00615 0.01863 0.01167 0.01299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C N N N B H H H H H F F N H H -0.449538 0.000127 -0.410090 0.169586 -0.099739 -0.140128 0.306679 0.448689 0.235983 0.215134 0.223022 -0.042286 -0.354388 -0.285465 -0.432985 0.331576 0.283823 0.00000 alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.433522 -0.431926 -0.416026 -0.354398 -0.327776 0.010288 0.031085 0.049656 0.056236 0.067974 3.018529 2.558069 2.102655 1.946418 1.628571 2.020043 0.184062 0.211357 0.187109 0.176446 5.602569886353D+02 8.8382 4.4729 -4.4058 10.8412 -72.8217 -71.9864 -67.7886 -23.5528 15.9021 9.5994 -1.9561 -1.1208 3.0770 -23.5528 15.9021 9.5994 265.1552 268.9403 -128.0741 127.6397 138.7738 -90.7347 83.2925 95.8304 -58.1816 -33.2843 -1651.0829 -1292.8851 -484.6988 -627.9444 382.5135 -594.6915 356.6402 239.2395 339.8955 -565.2431 -377.6386 -318.4222 188.9409 153.1441 -195.2374 GINC-INSTRUMENT5 MEDEA 2021-05-12T00:00:00.000 0 MeQNH2BF2-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-562.145958 RMSD=9.940e-09 Dipole=3.4772254,1.7597722,-1.7333807 Quadrupole=-1.4543481,-0.8332928,2.2876409,-17.5109194,11.8228002,7.1369229 PG=C01 [X(C3H7B1F2N4)] 0 1.597569 0.155795 -0.038026 0 -0.238915 -1.394508 0.709371 0 -1.610278 -1.427892 0.503601 0 0.223455 -0.307399 0.03763 0 -0.737814 0.342067 -0.589488 0 -1.80784 -0.345643 -0.278245 0 -2.742342 -2.496015 1.005857 0 -2.696644 -0.024571 -0.637119 0 2.176966 -0.498099 -0.69083 0 1.590035 1.166304 -0.438144 0 2.01985 0.150788 0.966925 0 -3.143273 -3.180602 0.078439 0 -2.082552 -3.309321 1.996169 0 -3.808427 -1.764925 1.603337 0 0.5615 -2.180623 1.499988 0 0.0213 -2.920096 1.935414 0 1.407613 -2.523686 1.06739 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQNH2BF2-H2 NBO ESP AM64L-G09RevD.01 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 140.8667064 0 1 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;s15;/rC:1.5976,.1558,-.038;-.2389,-1.3945,.7094;-1.6103,-1.4279,.5036;.2235,-.3074,.0376;-.7378,.3421,-.5895;-1.8078,-.3456,-.2782;-2.7423,-2.496,1.0059;-2.6966,-.0246,-.6371;2.177,-.4981,-.6908;1.59,1.1663,-.4381;2.0198,.1508,.9669;-3.1433,-3.1806,.0784;-2.0825,-3.3093,1.9962;-3.8084,-1.7649,1.6033;.5615,-2.1806,1.5;.0213,-2.9201,1.9354;1.4076,-2.5237,1.0674; NProcShared=4 Mem=14GB Chk=MeQNH2BF2-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=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 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=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=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 MeQNH2BF2-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 17 1.4521 1.0906 1.0869 1.0901 1.3871 1.359 1.3725 1.3497 1.6355 1.3188 1.3095 1.0109 1.2205 1.4414 1.4241 1.014 1.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 2 2 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 15 15 15 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 16 17 17 110.0398 108.0112 108.4872 109.9239 110.076 110.2639 106.3973 130.4084 122.9906 102.2016 130.8818 126.8902 127.078 120.5254 112.3965 102.9416 116.0526 126.0898 117.8575 111.123 105.2283 108.1646 110.8527 111.1529 110.1268 110.7547 115.8642 112.4817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 9 9 10 10 11 11 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 16 17 5 8 5 8 12 13 14 12 13 14 6 6 3 8 73.7611 -106.0568 -166.2376 13.9445 -46.7182 133.4638 0.1192 178.3103 174.943 -6.8659 179.4272 -0.7425 4.1251 -176.0446 4.0581 133.7134 178.1354 -52.2094 0.5537 -179.3354 -177.7363 2.3746 -107.7613 12.2826 129.9697 70.0279 -169.9282 -52.2412 -179.1303 1.0268 -0.9852 178.9134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 102 102 Berny optimization. local minimum Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00090 0.01030 0.01253 0.01704 0.02083 0.02342 0.03151 0.04274 0.04677 0.07194 0.07510 0.07678 0.09886 0.13290 0.15052 0.15797 0.15971 0.16020 0.16069 0.16305 0.18867 0.21818 0.22427 0.23528 0.24243 0.24517 0.24660 0.25718 0.34434 0.34780 0.34819 0.35187 0.35390 0.37832 0.42819 0.45257 0.45839 0.45905 0.46711 0.47764 0.50136 0.54559 0.60260 0.62495 -1.76303776e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74397 2.06090 2.05391 2.05987 2.62031 2.56840 2.59540 2.54977 3.08934 2.49138 2.47529 1.91038 2.30685 2.72136 2.69198 1.91583 1.90948 1.92122 1.88566 1.89245 1.91877 1.91972 1.92556 1.85670 2.27628 2.14635 1.78453 2.28397 2.21427 2.21814 2.10333 1.96171 1.79680 2.02482 2.19994 2.05842 1.94029 1.83813 1.88354 1.93257 1.93974 1.92650 1.93382 2.02206 1.96097 1.30914 -1.82931 -2.87863 0.26610 -0.79160 2.35313 0.00100 3.11270 3.04856 -0.12293 3.13156 -0.01295 0.07529 -3.06923 0.03700 2.29737 3.07100 -0.95182 0.01159 -3.12505 -3.10174 0.04480 -1.76921 0.32473 2.38260 1.33586 -2.85339 -0.79552 -3.12528 0.01902 -0.01912 3.11794 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00006 -0.00027 -0.00027 -0.00029 -0.00029 -0.00028 -0.00028 -0.00001 0.00005 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00006 0.00018 0.00007 0.00019 0.00002 -0.00002 -0.00003 -0.00007 -0.00023 -0.00026 -0.00030 -0.00016 -0.00019 -0.00023 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 0.00036 0.00045 0.00039 0.00048 0.00037 0.00047 0.00009 0.00008 0.00006 0.00005 0.00000 -0.00008 0.00003 -0.00006 -0.00008 -0.00019 -0.00011 -0.00022 -0.00007 -0.00003 -0.00006 -0.00003 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00005 -0.00004 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00004 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00007 -0.00005 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00008 0.00018 0.00010 0.00020 0.00009 0.00019 0.00007 0.00012 0.00006 0.00011 0.00001 -0.00008 0.00003 -0.00006 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00005 -0.00010 -0.00010 -0.00026 -0.00027 -0.00033 -0.00020 -0.00021 -0.00027 -0.00004 0.00004 0.00001 0.00001 2.74398 2.06090 2.05391 2.05987 2.62032 2.56840 2.59540 2.54978 3.08932 2.49137 2.47529 1.91038 2.30682 2.72141 2.69202 1.91584 1.90948 1.92121 1.88566 1.89245 1.91879 1.91972 1.92556 1.85669 2.27630 2.14634 1.78455 2.28393 2.21430 2.21812 2.10337 1.96170 1.79683 2.02479 2.19995 2.05843 1.94037 1.83808 1.88354 1.93255 1.93977 1.92646 1.93380 2.02206 1.96099 1.30923 -1.82913 -2.87854 0.26629 -0.79151 2.35332 0.00108 3.11282 3.04862 -0.12283 3.13158 -0.01303 0.07532 -3.06929 0.03698 2.29736 3.07095 -0.95184 0.01154 -3.12510 -3.10183 0.04471 -1.76946 0.32446 2.38227 1.33566 -2.85360 -0.79579 -3.12532 0.01906 -0.01911 3.11795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000634 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.640717e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 17 1.452 1.0906 1.0869 1.09 1.3866 1.3591 1.3734 1.3493 1.6348 1.3184 1.3099 1.0109 1.2207 1.4401 1.4245 1.0138 1.0105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 2 2 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 15 15 15 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 16 17 17 110.0778 108.0401 108.4296 109.9376 109.992 110.3267 106.381 130.4215 122.9769 102.2463 130.8619 126.8681 127.0901 120.512 112.3977 102.9492 116.0136 126.047 117.9388 111.1707 105.3169 107.9187 110.7284 111.139 110.3802 110.7995 115.8556 112.3552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 9 9 10 10 11 11 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 16 17 5 8 5 8 12 13 14 12 13 14 6 6 3 75.0085 -104.8118 -164.9336 15.2461 -45.3552 134.8245 0.0576 178.3444 174.6697 -7.0434 179.4254 -0.742 4.3137 -175.8538 2.1199 131.6295 175.9552 -54.5352 0.6642 -179.0524 -177.7163 2.5671 -101.3681 18.6057 136.513 76.5391 -163.4871 -45.5798 -179.0654 1.0896 -1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 7 No pseudopotential on this center. 7 5 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 1 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. 15 7 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.8667064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;s15;/rC:1.5976,.1558,-.038;-.2389,-1.3945,.7094;-1.6103,-1.4279,.5036;.2235,-.3074,.0376;-.7378,.3421,-.5895;-1.8078,-.3456,-.2782;-2.7423,-2.496,1.0059;-2.6966,-.0246,-.6371;2.177,-.4981,-.6908;1.59,1.1663,-.4381;2.0198,.1508,.9669;-3.1433,-3.1806,.0784;-2.0826,-3.3093,1.9962;-3.8084,-1.7649,1.6033;.5615,-2.1806,1.5;.0213,-2.9201,1.9354;1.4076,-2.5237,1.0674; 0.000000 2.516886 0.000000 3.618246 1.387117 0.000000 1.452054 1.358980 2.198911 0.000000 2.406828 2.225225 2.255835 1.318757 0.000000 3.450501 2.130030 1.349658 2.056064 1.309493 0.000000 5.191976 2.751067 1.635456 3.810965 3.823345 2.673259 0.000000 4.339552 3.119326 2.109678 3.010358 1.993416 1.010866 2.968079 0.000000 1.090611 2.932677 4.078529 2.093615 3.035143 4.009008 5.574048 4.896855 0.000000 1.086867 3.349568 4.225960 2.065358 2.474096 3.722513 5.853820 4.453470 1.782856 0.000000 1.090079 2.748871 3.985565 2.073779 3.172337 4.055626 5.448445 4.984879 1.787146 1.786122 0.000000 5.798335 3.467492 2.367030 4.426265 4.317587 3.153981 1.220454 3.266808 6.007707 6.447221 6.208495 0.000000 5.448694 2.953194 2.447566 4.262051 4.671892 3.745906 1.441356 4.254515 5.767705 6.280525 5.464559 2.195310 0.000000 5.967246 3.698351 2.480901 4.564197 4.321639 3.091450 1.424083 3.047054 6.533987 6.473263 6.167965 2.184464 2.349068 0.000000 2.982914 1.372485 2.505197 2.400361 3.523931 3.484686 3.355445 4.453234 3.200047 4.002020 2.801146 4.092200 2.917390 4.390871 0.000000 3.979974 1.974414 2.634162 3.235527 4.194412 3.856663 2.946462 4.731724 4.172544 4.979294 3.789789 3.678416 2.140416 4.013914 1.014018 0.000000 2.904763 2.028368 3.259799 2.715615 3.944698 4.110200 4.150503 5.098613 2.790384 3.989478 2.745494 4.703204 3.696093 5.298116 1.010317 1.682994 0.000000 2.4944856 0.9325806 0.7048421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.8667064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;s15;/rC:1.5977,.1572,-.0417;-.2351,-1.3994,.7024;-1.6078,-1.4273,.5083;.2235,-.3046,.0404;-.7417,.3544,-.5697;-1.8109,-.3344,-.2566;-2.7371,-2.4988,1.0074;-2.7033,-.0056,-.5992;2.1652,-.4757,-.7249;1.5876,1.1808,-.4069;2.0355,.1152,.9556;-3.0568,-3.2552,.1042;-2.1208,-3.2258,2.087;-3.8601,-1.7625,1.4826;.5707,-2.1952,1.4793;.028,-2.9182,1.9381;1.3955,-2.5632,1.026; 0.000000 2.517154 0.000000 3.617766 1.386606 0.000000 1.452047 1.359139 2.198392 0.000000 2.406339 2.225061 2.255352 1.318379 0.000000 3.450567 2.130009 1.349282 2.056169 1.309868 0.000000 5.190886 2.749797 1.634811 3.809811 3.822276 2.672086 0.000000 4.340085 3.119140 2.108996 3.010794 1.994635 1.010930 2.966213 0.000000 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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 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|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 N 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0.00595 0.00738 0.00855 0.26912 0.46716 0.02307 0.00389 0.00298 0.01312 0.00606 0.26906 0.46590 0.03039 -0.00964 0.00484 0.00476 0.01250 0.26569 0.55851 0.24075 -0.04200 0.00156 0.00422 0.00558 1.07784 0.91688 0.39964 0.40123 0.37973 1.07166 0.79343 0.79832 0.76802 0.88917 0.62387 0.60841 0.55855 -0.07118 0.03815 0.05759 0.03363 0.00057 0.00062 0.00085 0.00023 0.00034 1.07784 0.91688 0.37910 0.39786 0.40333 1.07286 0.76770 0.79441 0.80080 0.88453 0.54482 0.59841 0.62364 -0.08495 0.04197 0.03322 0.03996 0.00036 0.00061 0.00030 0.00061 0.00094 1.09523 0.89600 0.25427 0.27156 0.28131 0.83919 0.58738 0.61802 0.63277 0.69411 0.35182 0.43978 0.47518 -0.08009 0.00188 0.02838 0.02583 0.00320 0.00726 0.00425 0.00210 0.00680 0.26169 0.39007 -0.02398 -0.00230 0.01320 0.01641 0.01503 0.26804 0.40774 0.00212 -0.00594 0.01837 0.01187 0.01299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C N N N B H H H H H F F N H H -0.450045 0.005762 -0.398437 0.170346 -0.101059 -0.143385 0.294339 0.447044 0.237218 0.214606 0.222184 -0.034316 -0.347536 -0.295169 -0.436223 0.329872 0.284797 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.433731 -0.432282 -0.416092 -0.354702 -0.328274 0.010192 0.031102 0.049921 0.056129 0.067535 3.076067 2.504301 2.075492 1.951317 1.625001 2.019734 0.184055 0.209772 0.189364 0.177172 5.602576851559D+02 8.8825 4.3852 -4.3627 10.8241 -73.4636 -71.2713 -67.7664 -23.6290 15.4534 9.5791 -2.6298 -0.4375 3.0673 -23.6290 15.4534 9.5791 268.8485 264.0722 -128.2460 127.4705 139.4799 -89.7165 82.8517 95.8981 -57.5730 -32.9369 -1680.9470 -1265.7367 -482.4430 -631.5259 377.4921 -590.4522 350.7969 237.6201 341.3907 -565.9169 -375.3519 -317.6802 188.5216 152.2090 -194.8316 0 -562.1459716 4.751E-9 1.132E-5 -1.9552189,-0.3252681,2.280487,-17.5675518,11.4892282,7.1218463 C01 [X(C3H7B1F2N4)] 3.4946381 1.7252711 -1.7164349 0.000003752 -0.000004612 -0.000013198 0.000004476 -0.000001036 -0.000000137 -0.000004433 -0.000001470 0.000005081 0.000003947 0.000004010 -0.000005194 -0.000001800 -0.000023216 -0.000012092 -0.000012827 -0.000004356 -0.000016991 0.000013044 -0.000001408 -0.000007163 -0.000000604 -0.000014809 -0.000015426 -0.000000469 -0.000012695 -0.000005960 -0.000001539 -0.000008432 -0.000023997 -0.000001732 0.000007328 -0.000011692 0.000002636 -0.000006428 0.000024735 0.000004137 0.000014656 0.000025521 -0.000011826 0.000016344 0.000011317 0.000004711 0.000010978 0.000008953 -0.000001603 0.000016561 0.000019743 0.000000131 0.000008585 0.000016500 140.8667064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;s15;/rC:1.5977,.1572,-.0417;-.2351,-1.3994,.7024;-1.6078,-1.4273,.5083;.2235,-.3046,.0404;-.7417,.3544,-.5697;-1.8109,-.3344,-.2566;-2.7371,-2.4988,1.0074;-2.7033,-.0056,-.5992;2.1652,-.4757,-.7249;1.5876,1.1808,-.4069;2.0355,.1152,.9556;-3.0568,-3.2552,.1042;-2.1208,-3.2258,2.087;-3.8601,-1.7625,1.4826;.5707,-2.1952,1.4793;.028,-2.9182,1.9381;1.3955,-2.5632,1.026; Gaussian 16 GINC-IRENE3241 ZOUBRITL MeQNH2BF2-H2 ES64L-G16RevC.01 2-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 140.8667064 0 1 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;s15;/rC:1.5834,.0432,-.0564;-.2849,-1.4421,.7768;-1.635,-1.5134,.5151;.2082,-.4358,.0117;-.7149,.1385,-.71;-1.8009,-.522,-.3913;-2.913,-2.4163,1.0134;-2.6821,-.2808,-.8286;2.2415,-.7991,-.2624;1.6429,.7715,-.8609;1.8493,.5075,.8921;-3.8121,-2.0187,.3607;-2.6428,-3.8138,.6882;-3.168,-2.2263,2.4384;.5742,-2.2345,1.6684;1.2877,-2.684,1.131;.9966,-1.6324,2.346; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQNH2BF2-H2.log nprocshared=64 mem=30GB chk=MeQNH2BF2-H2.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=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=10,18=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=10,18=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 MeQNH2BF2-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 17 1.4578 1.0885 1.0868 1.0891 1.377 1.3569 1.47 1.3535 1.6422 1.305 1.3104 1.0129 1.18 1.46 1.46 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 2 2 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 15 15 15 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 16 17 17 108.9595 107.8466 109.2519 110.2018 110.3084 110.2203 106.7135 131.3235 121.9619 102.0929 137.2072 120.6974 127.7966 119.7928 112.4039 103.2905 115.499 124.7629 119.733 103.8786 108.3408 111.1303 109.896 111.2789 111.9798 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 9 10 10 11 11 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 16 17 5 8 5 8 12 13 14 12 13 14 6 6 3 8 53.3054 -127.7158 172.9225 -8.0988 -67.272 111.7067 -0.1205 -179.525 -179.7237 0.8719 179.1864 0.145 -1.1649 179.7937 120.0061 -119.9938 -59.5459 60.4541 0.0684 179.2381 179.5979 -1.2325 -177.0231 -60.2014 63.2242 3.6542 120.4759 -116.0985 -179.2262 -0.099 0.0155 -179.1989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00279 0.00733 0.00978 0.01632 0.01788 0.02234 0.03210 0.03842 0.05228 0.07505 0.07708 0.07841 0.11097 0.13718 0.15598 0.15770 0.16001 0.16072 0.16600 0.17004 0.18723 0.20575 0.22624 0.24260 0.24791 0.25618 0.28764 0.32002 0.32798 0.34941 0.35032 0.35189 0.35516 0.37348 0.38557 0.44209 0.45541 0.46918 0.48162 0.52371 0.55907 0.60094 0.62428 0.67106 -2.71920300e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74399 2.06096 2.05388 2.05995 2.62127 2.56810 2.59362 2.55048 3.09056 2.49209 2.47458 1.91026 2.30633 2.72377 2.69113 1.91622 1.90922 1.92056 1.88515 1.89346 1.91853 1.92119 1.92447 1.85698 2.27606 2.14659 1.78375 2.28432 2.21465 2.21793 2.10356 1.96169 1.79667 2.02550 2.20068 2.05700 1.93946 1.83658 1.88783 1.93474 1.93998 1.92207 1.93303 2.02221 1.96318 1.28737 -1.85104 -2.90139 0.24338 -0.81539 2.32938 0.00208 3.11210 3.05333 -0.11983 3.13159 -0.01296 0.07200 -3.07256 0.07083 2.33374 3.10905 -0.91123 0.00966 -3.12999 -3.10208 0.04145 -1.88079 0.21437 2.26840 1.22222 -2.96581 -0.91178 -3.12641 0.01792 -0.01719 3.12263 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00013 -0.00012 -0.00013 -0.00013 -0.00013 -0.00012 0.00000 0.00004 -0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00004 0.00001 -0.00000 -0.00002 -0.00004 -0.00005 -0.00029 -0.00028 -0.00028 -0.00025 -0.00023 -0.00023 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00000 0.00003 -0.00046 -0.00050 -0.00048 -0.00051 -0.00047 -0.00051 0.00001 0.00001 -0.00004 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 -0.00006 -0.00001 -0.00011 -0.00005 0.00001 0.00002 -0.00000 0.00001 0.00024 0.00023 0.00022 0.00025 0.00024 0.00023 0.00005 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00059 -0.00062 -0.00061 -0.00064 -0.00061 -0.00063 0.00001 0.00005 -0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00007 -0.00004 0.00000 -0.00000 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00001 2.74399 2.06096 2.05388 2.05995 2.62126 2.56810 2.59360 2.55049 3.09056 2.49208 2.47459 1.91026 2.30633 2.72374 2.69115 1.91622 1.90922 1.92056 1.88514 1.89347 1.91852 1.92119 1.92448 1.85699 2.27607 2.14657 1.78375 2.28437 2.21461 2.21792 2.10358 1.96168 1.79667 2.02550 2.20069 2.05699 1.93948 1.83656 1.88779 1.93475 1.94000 1.92209 1.93304 2.02221 1.96319 1.28678 -1.85166 -2.90201 0.24274 -0.81599 2.32875 0.00209 3.11215 3.05329 -0.11983 3.13156 -0.01298 0.07200 -3.07253 0.07081 2.33375 3.10898 -0.91127 0.00967 -3.12999 -3.10213 0.04140 -1.88084 0.21432 2.26834 1.22222 -2.96580 -0.91179 -3.12637 0.01794 -0.01721 3.12262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001060 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.684149e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 17 1.4521 1.0906 1.0869 1.0901 1.3871 1.359 1.3725 1.3497 1.6355 1.3188 1.3095 1.0109 1.2205 1.4414 1.4241 1.014 1.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 2 2 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 15 15 15 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 16 17 17 110.0398 108.0112 108.4872 109.9238 110.076 110.264 106.3972 130.4084 122.9906 102.2016 130.8818 126.8902 127.0779 120.5253 112.3965 102.9415 116.0526 126.0898 117.8575 111.123 105.2283 108.1647 110.8527 111.1529 110.1268 110.7547 115.8641 112.4817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 9 9 10 10 11 11 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 16 17 5 8 5 8 12 13 14 12 13 14 6 6 3 73.7611 -106.0568 -166.2376 13.9444 -46.7182 133.4639 0.1193 178.3103 174.943 -6.8659 179.4271 -0.7425 4.1251 -176.0445 4.0582 133.7134 178.1354 -52.2094 0.5536 -179.3354 -177.7364 2.3746 -107.7612 12.2826 129.9697 70.0279 -169.9283 -52.2412 -179.1303 1.0268 -0.9852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 7 No pseudopotential on this center. 7 5 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 1 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. 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0.00607 0.00755 0.00825 0.26915 0.46708 0.02288 0.00378 0.00298 0.01293 0.00626 0.26912 0.46594 0.02989 -0.01001 0.00472 0.00474 0.01259 0.26580 0.55869 0.24161 -0.03516 0.00192 0.00365 0.00583 1.07784 0.91688 0.39853 0.39748 0.38466 1.07155 0.79190 0.79292 0.77482 0.88927 0.62024 0.59993 0.57308 -0.06825 0.03574 0.05918 0.03617 0.00045 0.00057 0.00084 0.00028 0.00043 1.07784 0.91687 0.38268 0.39784 0.39974 1.07283 0.77273 0.79439 0.79588 0.88533 0.55423 0.59893 0.61268 -0.09245 0.04112 0.03550 0.03660 0.00035 0.00069 0.00038 0.00054 0.00086 1.09523 0.89600 0.25263 0.27191 0.28276 0.83923 0.58451 0.61859 0.63529 0.69385 0.34420 0.44054 0.48034 -0.08032 -0.00193 0.02898 0.02751 0.00342 0.00717 0.00403 0.00230 0.00665 0.26128 0.38947 -0.02499 -0.00203 0.01319 0.01689 0.01475 0.26808 0.40828 0.00253 -0.00616 0.01864 0.01167 0.01299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C N N N B H H H H H F F N H H -0.449394 -0.000193 -0.409769 0.169804 -0.099279 -0.140268 0.306283 0.448645 0.236101 0.214939 0.223008 -0.042326 -0.354511 -0.285549 -0.432901 0.331444 0.283965 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.433511 -0.431889 -0.415915 -0.354366 -0.327645 0.010434 0.031246 0.049749 0.056348 0.068100 3.033911 2.545123 2.098819 1.946065 1.628664 2.020053 0.183771 0.211411 0.186844 0.176385 5.602568956607D+02 8.8435 4.4742 -4.4087 10.8472 -72.8274 -71.9927 -67.7931 -23.5634 15.9074 9.6051 -1.9564 -1.1217 3.0780 -23.5634 15.9074 9.6051 265.2012 268.9639 -128.0896 127.6673 138.7934 -90.7484 83.3042 95.8423 -58.1970 -33.2957 -1651.1914 -1292.9842 -484.7350 -628.0532 382.5661 -594.7884 356.6899 239.2657 339.9301 -565.3212 -377.6673 -318.4588 188.9757 153.1778 -195.2638 0 -562.1460155 5.485E-9 8.545E-6 -1.4545098,-0.8339253,2.2884351,-17.5188187,11.8267757,7.1411248 C01[X(C3H7B1F2N4)] 3.4793018 1.7602763 -1.7344974 0.000007682 -0.000014392 -0.000005377 -0.000000202 -0.000011842 0.000000189 0.000005405 0.000002122 0.000013213 0.000003530 0.000003402 -0.000007623 0.000009228 -0.000009261 0.000005480 -0.000008588 0.000005084 -0.000006429 -0.000017162 0.000005270 0.000004193 0.000006265 0.000010142 -0.000001414 0.000002958 -0.000016535 -0.000004731 0.000008898 -0.000012891 -0.000012144 0.000005117 -0.000008763 -0.000007327 -0.000006341 0.000009659 0.000010107 -0.000006400 0.000014925 0.000004475 0.000001838 0.000019478 0.000006948 0.000005115 0.000008951 -0.000001189 -0.000013314 -0.000001264 0.000005664 -0.000004028 -0.000004085 -0.000004035 140.8667064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;s15;/rC:1.5976,.1558,-.038;-.2389,-1.3945,.7094;-1.6103,-1.4279,.5036;.2235,-.3074,.0376;-.7378,.3421,-.5895;-1.8078,-.3456,-.2782;-2.7423,-2.496,1.0059;-2.6966,-.0246,-.6371;2.177,-.4981,-.6908;1.59,1.1663,-.4381;2.0198,.1508,.9669;-3.1433,-3.1806,.0784;-2.0826,-3.3093,1.9962;-3.8084,-1.7649,1.6033;.5615,-2.1806,1.5;.0213,-2.9201,1.9354;1.4076,-2.5237,1.0674; Gaussian 16 GINC-IRENE3241 ZOUBRITL MeQNH2BF2-H2 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 0 0 0 140.8667064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;s15;/rC:1.5976,.1558,-.038;-.2389,-1.3945,.7094;-1.6103,-1.4279,.5036;.2235,-.3074,.0376;-.7378,.3421,-.5895;-1.8078,-.3456,-.2782;-2.7423,-2.496,1.0059;-2.6966,-.0246,-.6371;2.177,-.4981,-.6908;1.59,1.1663,-.4381;2.0198,.1508,.9669;-3.1433,-3.1806,.0784;-2.0826,-3.3093,1.9962;-3.8084,-1.7649,1.6033;.5615,-2.1806,1.5;.0213,-2.9201,1.9354;1.4076,-2.5237,1.0674; MeQNH2BF2-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 17 1.4521 1.0906 1.0869 1.0901 1.3871 1.359 1.3725 1.3497 1.6355 1.3188 1.3095 1.0109 1.2205 1.4414 1.4241 1.014 1.0103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 2 2 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 15 15 15 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 16 17 17 110.0398 108.0112 108.4872 109.9238 110.076 110.264 106.3972 130.4084 122.9906 102.2016 130.8818 126.8902 127.0779 120.5253 112.3965 102.9415 116.0526 126.0898 117.8575 111.123 105.2283 108.1647 110.8527 111.1529 110.1268 110.7547 115.8641 112.4817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 9 9 10 10 11 11 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 16 17 5 8 5 8 12 13 14 12 13 14 6 6 3 8 73.7611 -106.0568 -166.2376 13.9444 -46.7182 133.4639 0.1193 178.3103 174.943 -6.8659 179.4271 -0.7425 4.1251 -176.0445 4.0582 133.7134 178.1354 -52.2094 0.5536 -179.3354 -177.7364 2.3746 -107.7612 12.2826 129.9697 70.0279 -169.9283 -52.2412 -179.1303 1.0268 -0.9852 178.9133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00157 0.00500 0.00765 0.01052 0.01652 0.01924 0.02797 0.04133 0.05383 0.05758 0.05988 0.06066 0.09345 0.11112 0.11829 0.12212 0.13540 0.13586 0.14692 0.15237 0.15643 0.16091 0.18221 0.19813 0.20291 0.20655 0.24814 0.25138 0.27001 0.29955 0.31946 0.34243 0.34655 0.35569 0.36108 0.38228 0.41363 0.45737 0.47145 0.47463 0.48055 0.49792 0.52941 0.58358 Angle between quadratic step and forces= 78.20 degrees. 1 2 0.00045390 0.00000024 0.00000023 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74399 2.06096 2.05388 2.05995 2.62127 2.56810 2.59362 2.55048 3.09056 2.49209 2.47458 1.91026 2.30633 2.72377 2.69113 1.91622 1.90922 1.92056 1.88515 1.89346 1.91853 1.92119 1.92447 1.85698 2.27606 2.14659 1.78375 2.28432 2.21465 2.21793 2.10356 1.96169 1.79667 2.02550 2.20068 2.05700 1.93946 1.83658 1.88783 1.93474 1.93998 1.92207 1.93303 2.02221 1.96318 1.28737 -1.85104 -2.90139 0.24338 -0.81539 2.32938 0.00208 3.11210 3.05333 -0.11983 3.13159 -0.01296 0.07200 -3.07256 0.07083 2.33374 3.10905 -0.91123 0.00966 -3.12999 -3.10208 0.04145 -1.88079 0.21437 2.26840 1.22222 -2.96581 -0.91178 -3.12641 0.01792 -0.01719 3.12263 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00000 -0.00004 -0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00004 0.00004 -0.00114 -0.00122 -0.00120 -0.00128 -0.00118 -0.00126 -0.00000 -0.00011 -0.00005 -0.00016 -0.00005 0.00002 -0.00002 0.00006 0.00021 0.00021 0.00016 0.00016 -0.00002 0.00000 0.00009 0.00010 0.00009 0.00005 0.00005 -0.00004 -0.00008 -0.00009 0.00004 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00000 -0.00004 -0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00004 0.00004 -0.00114 -0.00122 -0.00120 -0.00128 -0.00118 -0.00126 -0.00000 -0.00011 -0.00005 -0.00016 -0.00005 0.00002 -0.00002 0.00006 0.00021 0.00021 0.00016 0.00016 -0.00002 0.00000 0.00009 0.00010 0.00009 0.00005 0.00005 -0.00004 -0.00008 -0.00009 0.00004 -0.00003 0.00003 0.00001 2.74399 2.06096 2.05388 2.05995 2.62127 2.56811 2.59361 2.55051 3.09059 2.49207 2.47458 1.91026 2.30632 2.72376 2.69112 1.91623 1.90923 1.92056 1.88512 1.89350 1.91850 1.92120 1.92448 1.85699 2.27610 2.14654 1.78375 2.28435 2.21463 2.21790 2.10359 1.96168 1.79669 2.02549 2.20072 2.05697 1.93946 1.83654 1.88782 1.93474 1.94003 1.92209 1.93301 2.02217 1.96321 1.28623 -1.85226 -2.90259 0.24209 -0.81657 2.32812 0.00208 3.11199 3.05328 -0.11999 3.13154 -0.01294 0.07198 -3.07250 0.07104 2.33395 3.10921 -0.91106 0.00965 -3.12999 -3.10200 0.04155 -1.88070 0.21443 2.26844 1.22218 -2.96588 -0.91187 -3.12637 0.01789 -0.01717 3.12264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001988 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.746947e-09 0.000000 2.516887 0.000000 3.618247 1.387117 0.000000 1.452055 1.358981 2.198911 0.000000 2.406828 2.225225 2.255835 1.318757 0.000000 3.450501 2.130030 1.349658 2.056063 1.309494 0.000000 5.191976 2.751066 1.635455 3.810964 3.823345 2.673258 0.000000 4.339552 3.119326 2.109679 3.010358 1.993416 1.010866 2.968079 0.000000 1.090611 2.932677 4.078529 2.093616 3.035143 4.009008 5.574047 4.896855 0.000000 1.086867 3.349569 4.225961 2.065359 2.474096 3.722514 5.853820 4.453470 1.782856 0.000000 1.090078 2.748871 3.985565 2.073779 3.172336 4.055626 5.448444 4.984879 1.787145 1.786122 0.000000 5.798336 3.467492 2.367029 4.426264 4.317587 3.153981 1.220455 3.266808 6.007707 6.447221 6.208494 0.000000 5.448694 2.953193 2.447565 4.262051 4.671892 3.745906 1.441356 4.254515 5.767705 6.280525 5.464558 2.195310 0.000000 5.967247 3.698351 2.480901 4.564197 4.321639 3.091450 1.424083 3.047055 6.533987 6.473265 6.167965 2.184465 2.349068 0.000000 2.982914 1.372485 2.505197 2.400361 3.523931 3.484685 3.355444 4.453233 3.200047 4.002020 2.801146 4.092200 2.917390 4.390871 0.000000 3.979975 1.974414 2.634162 3.235528 4.194412 3.856663 2.946462 4.731724 4.172544 4.979295 3.789789 3.678415 2.140416 4.013914 1.014018 0.000000 2.904762 2.028367 3.259799 2.715615 3.944697 4.110199 4.150503 5.098612 2.790384 3.989478 2.745493 4.703203 3.696093 5.298116 1.010317 1.682995 0.000000 2.4944862 0.9325805 0.7048421 1 -562.146015542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=1399445605. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.63D-14 1.85D-09 XBig12= 3.68D+01 3.47D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.63D-14 1.85D-09 XBig12= 7.04D+00 4.14D-01. 51 vectors produced by pass 2 Test12= 1.63D-14 1.85D-09 XBig12= 1.37D-01 4.53D-02. 51 vectors produced by pass 3 Test12= 1.63D-14 1.85D-09 XBig12= 1.41D-03 4.81D-03. 51 vectors produced by pass 4 Test12= 1.63D-14 1.85D-09 XBig12= 1.36D-05 4.66D-04. 51 vectors produced by pass 5 Test12= 1.63D-14 1.85D-09 XBig12= 9.96D-08 3.35D-05. 51 vectors produced by pass 6 Test12= 1.63D-14 1.85D-09 XBig12= 7.44D-10 2.39D-06. 18 vectors produced by pass 7 Test12= 1.63D-14 1.85D-09 XBig12= 4.78D-12 2.02D-07. 3 vectors produced by pass 8 Test12= 1.63D-14 1.85D-09 XBig12= 2.88D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 378 with 54 vectors. Isotropic polarizability for W= 0.000000 89.18 Bohr**3. 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4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 7 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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 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|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 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|7 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17751 0.22843 0.23420 0.73978 0.44844 0.54230 0.55515 0.50565 0.13412 0.33793 0.34179 0.13437 -0.00724 0.01961 0.01077 0.01110 0.01223 0.00678 0.01547 0.01173 1.10443 0.88482 0.23960 0.19954 0.19369 0.76067 0.53818 0.47814 0.47893 0.37412 0.13701 0.11707 0.22144 0.10649 -0.05729 0.00528 0.09631 0.02121 0.02538 0.01788 0.03097 0.02635 1.10456 0.88454 0.24237 0.20256 0.18075 0.77382 0.55160 0.48022 0.44806 0.53696 0.14114 0.16511 0.27028 0.33895 -0.05642 0.03804 0.03540 0.01215 0.01070 0.01520 0.02191 0.01187 1.09535 0.89599 0.25323 0.26177 0.27762 0.86519 0.59008 0.60239 0.63133 0.61475 0.29163 0.36304 0.43808 -0.30902 -0.01845 -0.02225 -0.05354 0.00943 0.01091 0.00605 0.01323 0.01339 1.09588 0.89548 0.20206 0.27635 0.25896 0.92984 0.49276 0.62231 0.58926 0.81470 0.11120 0.32238 0.36063 -0.07052 0.04866 0.05530 0.03533 0.00811 0.01512 0.00797 0.00772 0.01979 1.09534 0.89589 0.25491 0.26645 0.27493 0.86608 0.59270 0.61099 0.62896 0.61261 0.29430 0.34271 0.43992 -0.15590 0.08950 -0.01641 -0.00148 0.00802 0.00965 0.00567 0.01238 0.01303 1.13241 0.85523 0.14280 0.15224 0.15515 0.60910 0.32615 0.34828 0.34381 0.08245 0.07272 0.07994 0.10686 0.02207 0.00321 -0.00017 0.01246 0.04060 0.05166 0.05365 0.03847 0.06463 0.26424 0.38300 -0.11214 -0.02140 0.01887 0.00821 0.01056 0.27023 0.47262 0.01487 -0.01569 0.00607 0.00755 0.00825 0.26915 0.46708 0.02288 0.00378 0.00298 0.01293 0.00626 0.26912 0.46594 0.02989 -0.01001 0.00472 0.00474 0.01259 0.26580 0.55869 0.24161 -0.03516 0.00192 0.00365 0.00583 1.07784 0.91688 0.39853 0.39748 0.38466 1.07155 0.79190 0.79292 0.77482 0.88927 0.62024 0.59993 0.57308 -0.06825 0.03574 0.05918 0.03617 0.00045 0.00057 0.00084 0.00028 0.00043 1.07784 0.91687 0.38268 0.39784 0.39974 1.07283 0.77273 0.79439 0.79588 0.88533 0.55423 0.59893 0.61268 -0.09245 0.04112 0.03550 0.03660 0.00035 0.00069 0.00038 0.00054 0.00086 1.09523 0.89600 0.25263 0.27191 0.28276 0.83923 0.58451 0.61859 0.63529 0.69385 0.34420 0.44054 0.48034 -0.08032 -0.00193 0.02898 0.02751 0.00342 0.00717 0.00403 0.00230 0.00665 0.26128 0.38947 -0.02499 -0.00203 0.01319 0.01689 0.01475 0.26808 0.40828 0.00253 -0.00616 0.01864 0.01167 0.01299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C N N N B H H H H H F F N H H -0.449394 -0.000193 -0.409769 0.169804 -0.099279 -0.140268 0.306283 0.448645 0.236101 0.214939 0.223008 -0.042326 -0.354511 -0.285549 -0.432901 0.331444 0.283965 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 C C C N N N B F F N 0.224654 -0.000193 -0.409769 0.169804 -0.099279 0.308378 0.263957 -0.354511 -0.285549 0.182508 -0.00000 102.478 6.578 89.978 3.073 -18.036 75.075 94.099 1.003 88.374 3.986 -18.131 75.926 -6.4786 -0.0007 -0.0005 0.0004 12.8530 14.4532 28.5270 99.9079 129.8417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4767 99.7301 129.8382 150.8615 218.1783 284.1415 297.6724 318.4503 325.6478 347.3360 471.3097 517.7935 615.3252 665.4953 707.7784 757.8342 774.8118 789.8206 797.3892 898.7644 936.5016 1034.7521 1079.1117 1108.5024 1116.0240 1160.2819 1227.0720 1261.2645 1307.3615 1334.5682 1405.3919 1457.5951 1485.9532 1500.5114 1508.6521 1593.2510 1623.7437 1682.1169 2416.7210 3078.8970 3163.4305 3199.5554 3558.4391 3655.0152 3665.4765 7.6054 4.9003 6.8901 1.0459 5.2337 3.0421 2.8415 5.2549 1.3338 6.2360 9.1226 3.7018 4.8355 3.6536 3.3890 2.1343 3.8589 1.3845 3.6854 5.0512 4.8242 2.5548 1.8380 1.4113 1.3595 1.3323 2.0275 1.9907 5.2957 8.2677 2.9575 1.2661 1.1710 2.4510 1.1140 3.9382 1.4725 2.6760 1.0797 1.0332 1.1064 1.1056 1.0507 1.0838 1.0963 0.0023 0.0287 0.0684 0.0140 0.1468 0.1447 0.1483 0.3140 0.0833 0.4433 1.1939 0.5848 1.0787 0.9534 1.0003 0.7222 1.3649 0.5089 1.3806 2.4040 2.4928 1.6117 1.2610 1.0217 0.9976 1.0568 1.7987 1.8658 5.3329 8.6759 3.4417 1.5848 1.5234 3.2514 1.4939 5.8901 2.2874 4.4612 3.7155 5.7704 6.5235 6.6686 7.8391 8.5309 8.6783 0.0173 1.0308 6.1366 3.2685 3.7695 1.8095 31.6573 9.9630 78.2801 1.1006 1.1416 12.5643 12.3552 67.7321 78.1964 71.4409 113.2631 83.6644 39.5493 143.4787 184.7406 3.4973 123.7200 133.6490 221.8136 1.8492 44.3089 169.1964 3.1848 16.8444 21.6320 4.0013 21.3405 17.3991 0.3785 55.6285 8.9883 257.7350 375.2425 11.4406 2.8965 0.0602 104.0813 172.0884 82.7132 -0.01 0.02 0.09 -0.05 0.05 0.06 -0.03 0.01 -0.06 -0.01 -0.01 -0.00 0.04 -0.08 -0.15 0.02 -0.07 -0.18 -0.07 0.07 -0.02 0.05 -0.12 -0.31 0.07 -0.04 0.22 0.01 -0.03 -0.03 -0.11 0.14 0.13 -0.35 0.28 -0.06 0.02 -0.18 -0.29 0.14 0.09 0.33 -0.11 0.13 0.19 -0.12 0.10 0.13 -0.03 0.17 0.30 -0.08 0.19 0.23 0.02 -0.10 -0.11 0.03 -0.17 -0.15 -0.03 -0.00 0.01 -0.05 -0.02 0.02 -0.02 -0.12 -0.08 -0.02 -0.03 0.02 -0.03 -0.14 -0.06 0.08 0.36 0.21 -0.17 0.24 0.38 -0.20 0.09 0.28 -0.18 -0.11 0.16 -0.03 0.04 0.09 0.13 0.21 0.01 0.05 -0.11 -0.14 0.07 -0.12 -0.13 0.04 -0.08 -0.16 0.02 -0.10 0.21 -0.12 -0.02 -0.07 -0.11 0.08 -0.13 -0.01 -0.04 -0.00 0.07 0.05 -0.05 0.00 0.10 -0.13 0.01 0.01 0.01 0.05 0.18 -0.18 0.09 -0.12 0.29 0.14 -0.09 0.23 -0.13 -0.14 0.27 0.05 -0.17 0.14 0.30 0.22 0.04 -0.04 -0.17 0.10 -0.22 -0.12 -0.07 -0.32 -0.10 -0.15 -0.19 -0.11 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.01 0.02 0.04 0.15 -0.29 0.45 0.01 -0.20 -0.52 -0.17 0.56 0.09 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.03 0.04 -0.07 -0.09 0.08 0.10 0.03 -0.03 -0.13 -0.16 -0.05 -0.02 0.02 -0.01 -0.12 -0.14 -0.08 0.07 0.15 -0.09 0.09 0.18 -0.06 -0.02 0.01 0.06 -0.08 -0.08 -0.07 -0.01 0.05 -0.27 -0.33 -0.17 0.04 -0.20 -0.33 0.17 -0.02 -0.24 -0.06 -0.20 0.07 0.13 0.02 -0.02 0.19 0.14 -0.11 -0.15 -0.00 0.14 -0.20 -0.06 -0.00 -0.00 0.11 0.35 -0.01 0.23 -0.14 0.04 -0.02 0.02 0.03 0.03 0.02 0.07 -0.02 -0.00 0.06 -0.03 -0.01 0.05 0.01 0.00 0.02 0.02 0.01 0.06 0.02 -0.01 0.05 0.38 -0.23 -0.29 0.24 -0.11 0.13 0.32 -0.19 0.05 0.03 -0.01 -0.02 -0.01 0.02 -0.00 -0.03 0.01 -0.19 -0.18 0.06 -0.34 -0.23 -0.18 -0.01 -0.05 0.32 0.04 -0.02 -0.05 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