Gaussian 09 11-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) 176.8822 0 1 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5175,.4196,.0837;-.4355,-.8334,1.0765;-.164,-.6565,2.102;-1.4898,-1.5386,.5346;.298,-.3756,.0336;-.1976,-.7341,-1.122;-1.2621,-1.4215,-.7961;-2.746,-2.3214,1.1626;-1.8512,-1.8928,-1.4891;2.2844,-.1353,.622;1.8364,.6039,-.939;1.3106,1.3622,.5881;-3.5805,-1.5027,1.5004;-3.4646,-3.2158,.0175;-3.2306,-3.1413,-1.187;-4.4411,-4.0362,.4259;-4.8097,-4.4553,-.364;-2.2833,-3.0546,2.5306;-1.2831,-2.7685,3.1659;-3.1237,-3.9923,3.0164;-2.7503,-4.2918,3.8564; g09 Output=MeQHBFA-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBFA-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 MeQHBFA-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 1 No pseudopotential on this center. 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5175,.4196,.0837;-.4355,-.8334,1.0766;-.164,-.6565,2.102;-1.4898,-1.5386,.5346;.298,-.3756,.0336;-.1976,-.7341,-1.122;-1.2621,-1.4215,-.7961;-2.746,-2.3214,1.1626;-1.8512,-1.8928,-1.4891;2.2844,-.1352,.622;1.8364,.6039,-.939;1.3106,1.3622,.5881;-3.5805,-1.5027,1.5004;-3.4646,-3.2158,.0175;-3.2306,-3.1413,-1.187;-4.4411,-4.0362,.4259;-4.8096,-4.4553,-.364;-2.2833,-3.0546,2.5306;-1.2831,-2.7685,3.1659;-3.1237,-3.9923,3.0164;-2.7503,-4.2918,3.8564; 0.000000 2.523920 0.000000 2.838848 1.075396 0.000000 3.616838 1.379302 2.234376 0.000000 1.456661 1.354798 2.137878 2.190863 0.000000 2.392970 2.213601 3.225059 2.249663 1.307536 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3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 O 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 19 O 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 20 O 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 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 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 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 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|8 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 O 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 O 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 O 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|20 O 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.18781 0.21421 0.23761 0.74136 0.46862 0.51833 0.55964 0.49699 0.17457 0.26943 0.35195 0.11187 -0.00739 0.01316 0.00487 0.01143 0.00703 0.00752 0.01255 0.01803 1.10439 0.88461 0.21326 0.19913 0.22896 0.75941 0.49780 0.48585 0.50678 0.48290 0.19272 0.28597 0.17388 0.34091 -0.00414 0.05020 0.03295 0.01596 0.02308 0.01550 0.01014 0.00731 0.26703 0.46630 0.00871 -0.05253 0.00479 0.00569 0.01608 1.10464 0.88450 0.22897 0.18966 0.20063 0.77647 0.53016 0.46372 0.46856 0.50624 0.21243 0.29110 0.10042 0.16633 -0.11777 -0.04681 -0.09871 0.02469 0.01674 0.01477 0.01231 0.00979 1.09539 0.89598 0.26659 0.27268 0.24917 0.87231 0.61247 0.62323 0.57839 0.60030 0.37311 0.45175 0.24825 -0.23094 -0.04295 -0.07823 -0.09222 0.01281 0.01575 0.01390 0.00672 0.00636 1.09589 0.89544 0.22696 0.23153 0.27929 0.93060 0.53436 0.53994 0.62921 0.82109 0.22336 0.32360 0.23917 -0.30266 0.07372 0.04352 0.05916 0.01499 0.01386 0.01126 0.01083 0.00888 1.09535 0.89587 0.25629 0.26688 0.27264 0.87031 0.59413 0.61466 0.61952 0.61665 0.32622 0.43279 0.32196 -0.10796 0.15316 0.03577 0.03235 0.00968 0.01230 0.00919 0.00763 0.00763 1.13156 0.85524 0.17116 0.17163 0.17251 0.60444 0.40583 0.41005 0.39892 0.11330 0.13456 0.15988 0.08646 -0.10240 0.01170 0.03563 -0.02953 0.01662 0.02222 0.02384 0.01057 0.02354 0.24874 0.36750 -0.09566 -0.01715 0.01663 0.01513 0.01315 0.26991 0.47128 0.02116 -0.00835 0.00861 0.00627 0.00720 0.26929 0.46850 0.01613 0.00172 0.00442 0.00469 0.01303 0.27013 0.47226 0.02418 -0.00949 0.00350 0.01165 0.00693 0.25413 0.51779 0.18198 -0.06384 0.00494 0.00479 0.00291 1.10506 0.88446 0.17167 0.16592 0.24801 0.80279 0.42518 0.41505 0.52173 0.46083 0.17439 0.18484 0.11460 0.19538 0.05852 0.05478 0.02985 0.04095 0.04777 0.04709 0.02389 0.02105 1.08453 0.90874 0.33582 0.32803 0.30390 0.99724 0.69773 0.68448 0.64348 0.87383 0.58877 0.58686 0.34229 -0.04646 0.03284 0.02126 -0.00987 0.00675 0.00382 0.00358 0.00015 0.00016 1.08452 0.90874 0.31525 0.32199 0.33337 1.00396 0.67724 0.68880 0.70829 0.80283 0.45964 0.48657 0.46771 -0.12111 0.01474 0.00053 -0.01184 0.00326 0.00345 0.00345 0.00133 0.00221 0.26449 0.36432 0.01578 -0.01487 0.01911 0.02020 0.02457 1.10503 0.88451 0.20033 0.16558 0.22195 0.80118 0.44418 0.41363 0.50671 0.44573 0.09014 0.16752 0.23331 0.15270 0.04692 0.06121 0.05284 0.03633 0.03962 0.02222 0.03821 0.04636 1.08455 0.90872 0.30485 0.32655 0.33465 1.00230 0.64401 0.68243 0.69751 0.86442 0.39577 0.55596 0.50877 0.01347 0.00543 0.03219 0.00845 0.00225 0.00473 0.00156 0.00374 0.00301 1.08453 0.90876 0.34342 0.32341 0.30307 1.00435 0.72411 0.69086 0.65728 0.79904 0.50847 0.48586 0.43198 -0.13250 0.00101 0.00932 -0.00705 0.00280 0.00351 0.00130 0.00202 0.00372 0.26530 0.36515 0.02092 -0.01719 0.01780 0.01866 0.02748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.388841 -0.507567 0.283940 0.061161 0.249172 0.096008 -0.343004 0.172294 0.451678 0.223930 0.222212 0.220835 0.097308 -0.193807 -0.387911 -0.154917 0.306388 -0.176201 -0.385299 -0.149254 0.301875 0.00000 alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.401321 -0.391289 -0.371604 -0.346679 -0.332001 0.012660 0.034969 0.051166 0.056118 0.059983 2.331708 2.326753 1.902108 1.729026 2.314066 1.987255 0.162743 0.339438 0.470465 0.167335 6.830561709491D+02 5.6527 4.4798 -1.8221 7.4392 -82.3850 -81.8996 -83.1351 -6.2800 6.5029 6.5605 0.0883 0.5736 -0.6618 -6.2800 6.5029 6.5605 420.7650 460.7146 -157.4272 133.5579 172.3124 -79.8130 133.8038 163.8551 -60.4191 -14.4199 -2722.4030 -2743.0441 -1184.6912 -1292.9745 524.2074 -1210.0492 483.9190 291.3509 424.1977 -895.7870 -680.9233 -635.2219 269.8938 161.6248 -412.9475 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBFA-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-685.3550405 RMSD=3.302e-09 Dipole=2.2239422,1.7624816,-0.716853 Quadrupole=0.0656245,0.4264386,-0.4920631,-4.6689956,4.8347487,4.8775575 PG=C01 [X(C5H8B1N3O4)] 0 1.517465 0.419634 0.083658 0 -0.435539 -0.833406 1.076551 0 -0.164003 -0.65655 2.101962 0 -1.489777 -1.538604 0.534563 0 0.298031 -0.375562 0.033607 0 -0.197627 -0.734134 -1.121988 0 -1.26208 -1.421467 -0.796086 0 -2.745955 -2.321401 1.162639 0 -1.851192 -1.892774 -1.489149 0 2.28436 -0.135245 0.621959 0 1.836358 0.603893 -0.938971 0 1.310615 1.362182 0.588144 0 -3.5805 -1.502713 1.50041 0 -3.46461 -3.215833 0.017523 0 -3.230627 -3.14129 -1.187025 0 -4.441058 -4.036151 0.425911 0 -4.809647 -4.455319 -0.363978 0 -2.283288 -3.054641 2.530619 0 -1.283079 -2.768522 3.16588 0 -3.123719 -3.992269 3.016425 0 -2.750287 -4.291776 3.856444 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBFA-H2 NBO ESP AM64L-G09RevD.01 11-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) 176.8822 0 1 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5175,.4196,.0837;-.4355,-.8334,1.0765;-.164,-.6565,2.102;-1.4898,-1.5386,.5346;.298,-.3756,.0336;-.1976,-.7341,-1.122;-1.2621,-1.4215,-.7961;-2.746,-2.3214,1.1626;-1.8512,-1.8928,-1.4891;2.2844,-.1353,.622;1.8364,.6039,-.939;1.3106,1.3622,.5881;-3.5805,-1.5027,1.5004;-3.4646,-3.2158,.0175;-3.2306,-3.1413,-1.187;-4.4411,-4.0362,.4259;-4.8097,-4.4553,-.364;-2.2833,-3.0546,2.5306;-1.2831,-2.7685,3.1659;-3.1237,-3.9923,3.0164;-2.7503,-4.2918,3.8564; NProcShared=4 Mem=14GB Chk=MeQHBFA-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 MeQHBFA-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 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 16 18 18 20 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4567 1.0889 1.0869 1.0889 1.0754 1.3793 1.3548 1.3551 1.6079 1.3075 1.3083 1.0245 1.2169 1.621 1.6196 1.2293 1.3391 0.9672 1.2189 1.3496 0.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 16 18 18 18 20 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 16 17 19 20 20 21 109.1705 107.8078 109.234 110.1728 110.2326 110.175 130.6739 122.8021 106.5074 102.312 133.8336 123.8455 127.6845 119.8292 112.4842 103.4347 115.2608 121.8657 122.7539 108.4624 109.8188 109.0972 105.2632 105.4294 118.2624 125.0529 116.4773 118.344 107.116 124.6338 116.1469 119.1074 106.7046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 18 18 4 4 13 13 14 14 8 15 8 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 21 60.1404 -119.2822 179.8197 0.3971 -60.4623 120.1151 -178.4556 2.64 0.0608 -178.8437 -1.0414 178.4165 -179.7027 -0.2448 0.141 176.2679 179.1895 -4.6836 77.4922 -167.9673 -36.8645 -101.219 13.3214 144.4243 179.8223 0.3169 -0.2839 -176.3725 -11.1089 173.0516 105.4599 -70.3795 -137.1657 46.9949 18.4132 -165.4817 -97.896 78.2092 144.8179 -39.077 176.3812 0.2506 -176.0732 0.2592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 Berny optimization. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00234 0.00414 0.00820 0.01324 0.01646 0.02254 0.02331 0.02347 0.02439 0.02594 0.03368 0.03531 0.03983 0.04760 0.06266 0.07178 0.07693 0.07953 0.14881 0.15930 0.16000 0.16004 0.16047 0.16073 0.16691 0.19001 0.21613 0.22036 0.22769 0.23054 0.23434 0.23776 0.24434 0.24595 0.24840 0.25001 0.27589 0.31710 0.34934 0.34966 0.35190 0.36599 0.37457 0.43528 0.46451 0.46841 0.53433 0.53895 0.54037 0.55050 0.57153 0.61417 0.61761 0.63761 0.91443 0.96141 -6.25827549e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.75267 2.05782 2.05403 2.05774 2.03234 2.60646 2.56024 2.56073 3.03883 2.47098 2.47237 1.93545 2.30022 3.06324 3.06062 2.32288 2.53078 1.82781 2.30349 2.55033 1.82711 1.90547 1.88094 1.90716 1.92288 1.92387 1.92286 2.27911 2.14492 1.85888 1.78572 2.33524 2.16203 2.22939 2.09052 1.96324 1.80524 2.01169 2.12731 2.14207 1.89183 1.91644 1.90495 1.83539 1.84000 2.06618 2.18120 2.03423 2.06559 1.86892 2.17603 2.02656 2.07859 1.86250 1.04585 -2.08528 3.13432 0.00319 -1.05946 2.09260 -3.11562 0.04722 0.00109 -3.11926 -0.01698 3.11478 -3.13607 -0.00431 0.00244 3.07601 3.12557 -0.08405 1.36332 -2.92369 -0.63228 -1.75328 0.24290 2.53431 3.13819 0.00555 -0.00495 -3.07789 -0.20691 3.00666 1.82511 -1.24450 -2.40974 0.80383 0.31593 -2.89455 -1.71302 1.35969 2.52428 -0.68621 3.07707 0.00249 -3.07300 0.00377 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00003 -0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00011 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00007 -0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00008 0.00003 -0.00008 0.00025 -0.00011 -0.00015 0.00008 -0.00010 -0.00004 0.00001 -0.00004 0.00000 0.00003 -0.00005 0.00071 0.00094 0.00069 0.00092 0.00068 0.00091 -0.00006 -0.00015 0.00003 -0.00006 0.00027 0.00005 0.00018 -0.00003 -0.00002 -0.00007 0.00006 0.00001 -0.00097 -0.00060 -0.00084 -0.00108 -0.00071 -0.00095 -0.00017 0.00002 0.00000 0.00006 -0.00043 0.00055 -0.00018 0.00079 -0.00022 0.00076 -0.00020 -0.00037 -0.00019 -0.00037 -0.00035 -0.00053 -0.00028 0.00062 0.00009 -0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00010 -0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00000 0.00003 -0.00012 0.00002 0.00011 0.00000 0.00003 -0.00004 -0.00002 -0.00003 0.00008 -0.00006 0.00001 -0.00089 -0.00107 -0.00094 -0.00112 -0.00090 -0.00108 0.00007 0.00007 0.00003 0.00004 -0.00028 -0.00012 -0.00025 -0.00008 0.00003 0.00000 0.00003 -0.00001 0.00032 0.00014 0.00032 0.00033 0.00015 0.00032 0.00025 0.00010 -0.00008 -0.00005 -0.00041 -0.00034 -0.00054 -0.00047 -0.00055 -0.00048 -0.00010 -0.00013 -0.00006 -0.00009 0.00002 -0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00002 0.00010 0.00009 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00011 -0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00004 -0.00004 -0.00003 0.00006 0.00002 0.00003 -0.00005 0.00013 -0.00009 -0.00003 0.00009 -0.00007 -0.00008 -0.00002 -0.00007 0.00008 -0.00003 -0.00003 -0.00018 -0.00013 -0.00025 -0.00019 -0.00022 -0.00016 0.00001 -0.00008 0.00006 -0.00003 -0.00002 -0.00007 -0.00006 -0.00012 0.00002 -0.00008 0.00009 0.00000 -0.00064 -0.00046 -0.00052 -0.00075 -0.00056 -0.00062 0.00007 0.00012 -0.00008 0.00001 -0.00084 0.00021 -0.00072 0.00032 -0.00076 0.00028 -0.00029 -0.00050 -0.00025 -0.00046 -0.00033 -0.00054 -0.00033 0.00063 0.00010 -0.00009 2.75268 2.05783 2.05404 2.05774 2.03235 2.60648 2.56025 2.56073 3.03887 2.47098 2.47237 1.93545 2.30024 3.06334 3.06071 2.32289 2.53077 1.82782 2.30348 2.55034 1.82711 1.90545 1.88090 1.90727 1.92286 1.92386 1.92286 2.27915 2.14489 1.85888 1.78574 2.33524 2.16201 2.22937 2.09056 1.96321 1.80528 2.01165 2.12729 2.14213 1.89186 1.91647 1.90490 1.83552 1.83991 2.06614 2.18129 2.03416 2.06552 1.86890 2.17596 2.02664 2.07856 1.86247 1.04567 -2.08541 3.13407 0.00300 -1.05968 2.09243 -3.11561 0.04714 0.00115 -3.11929 -0.01700 3.11471 -3.13614 -0.00443 0.00246 3.07594 3.12566 -0.08405 1.36267 -2.92415 -0.63280 -1.75403 0.24233 2.53368 3.13826 0.00567 -0.00504 -3.07788 -0.20775 3.00687 1.82439 -1.24418 -2.41050 0.80411 0.31564 -2.89505 -1.71327 1.35923 2.52395 -0.68674 3.07674 0.00312 -3.07289 0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000017 0.001603 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.085069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 16 18 18 20 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4566 1.089 1.0869 1.0889 1.0755 1.3793 1.3548 1.3551 1.6081 1.3076 1.3083 1.0242 1.2172 1.621 1.6196 1.2292 1.3392 0.9672 1.219 1.3496 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 16 18 18 18 20 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 16 17 19 20 20 21 109.1756 107.77 109.2723 110.1731 110.2295 110.1719 130.5836 122.8951 106.5059 102.3144 133.7996 123.875 127.7344 119.7781 112.4852 103.4325 115.2611 121.8861 122.7317 108.3941 109.8041 109.1456 105.1599 105.4241 118.3831 124.9735 116.5531 118.3498 107.0811 124.6774 116.1132 119.0945 106.7136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 18 18 4 4 13 13 14 14 8 15 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 59.9227 -119.4777 179.5832 0.1828 -60.7027 119.8969 -178.5117 2.7052 0.0627 -178.7204 -0.9731 178.4637 -179.6837 -0.2469 0.1397 176.2424 179.0818 -4.8155 78.1124 -167.5152 -36.227 -100.4556 13.9169 145.205 179.805 0.3182 -0.2838 -176.3499 -11.8551 172.2689 104.5712 -71.3048 -138.0678 46.0562 18.1016 -165.8456 -98.1485 77.9043 144.6304 -39.3168 176.3031 0.1425 -176.0698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 1 No pseudopotential on this center. 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5175,.4196,.0837;-.4355,-.8334,1.0766;-.164,-.6565,2.102;-1.4898,-1.5386,.5346;.298,-.3756,.0336;-.1976,-.7341,-1.122;-1.2621,-1.4215,-.7961;-2.746,-2.3214,1.1626;-1.8512,-1.8928,-1.4891;2.2844,-.1352,.622;1.8364,.6039,-.939;1.3106,1.3622,.5881;-3.5805,-1.5027,1.5004;-3.4646,-3.2158,.0175;-3.2306,-3.1413,-1.187;-4.4411,-4.0362,.4259;-4.8096,-4.4553,-.364;-2.2833,-3.0546,2.5306;-1.2831,-2.7685,3.1659;-3.1237,-3.9923,3.0164;-2.7503,-4.2918,3.8564; 0.000000 2.523920 0.000000 2.838848 1.075396 0.000000 3.616838 1.379302 2.234376 0.000000 1.456661 1.354798 2.137878 2.190863 0.000000 2.392970 2.213601 3.225059 2.249663 1.307536 0.000000 3.448111 2.129731 3.192108 1.355062 2.053352 1.308319 0.000000 5.182106 2.749466 3.212559 1.607866 3.785083 3.772653 2.616939 0.000000 4.378219 3.115951 4.155831 2.086017 3.039717 2.052202 1.024461 2.831307 0.000000 1.088938 2.844632 2.908032 4.027551 2.085525 3.091970 4.030193 5.511414 4.964723 0.000000 1.086929 3.360011 3.851939 4.221939 2.066807 2.441497 3.704432 5.828525 4.487100 1.784246 0.000000 1.088894 2.847490 2.922571 4.032323 2.086287 3.097400 4.035289 5.509500 4.990682 1.786508 1.784233 0.000000 5.629552 3.243210 3.570757 2.303317 4.297090 4.348737 3.264286 1.216883 3.475646 6.085904 6.303231 5.741329 0.000000 6.167825 3.996595 4.667850 2.642043 4.714326 4.257992 2.955139 1.621038 2.573648 6.550269 6.603442 6.639774 2.268736 0.000000 6.069530 4.273479 5.137660 2.926265 4.646571 3.872689 2.643067 2.535359 1.884917 6.536345 6.305733 6.637421 3.166963 1.229325 0.000000 7.448164 5.169632 5.702986 3.867765 6.001065 5.595178 4.293687 2.521212 3.868970 7.777323 7.924573 7.889871 2.883300 1.339087 2.206237 0.000000 7.999868 5.858856 6.487951 4.509561 6.549112 5.974322 4.687879 3.338112 4.072481 8.364212 8.372313 8.497497 3.701976 1.868420 2.213003 0.967204 0.000000 5.701222 3.234559 3.228925 2.629119 4.480596 4.803777 3.844098 1.619590 4.206564 5.747109 6.511099 6.016450 2.269927 2.781574 3.837426 3.170036 4.089386 0.000000 5.244757 2.971244 2.616234 2.911915 4.247034 4.868547 4.184755 2.520496 4.770637 5.111976 6.160671 5.516764 3.107122 3.856335 4.783271 4.368884 5.267055 1.218950 0.000000 7.043195 4.579065 4.552272 3.853554 5.803977 6.025273 4.960843 2.524090 5.131023 7.060979 7.834043 7.364103 2.950396 3.116484 4.290057 2.906556 3.805771 1.349621 2.215367 0.000000 7.392226 5.004617 4.793948 4.494856 6.264428 6.630058 5.665639 3.337511 5.927811 7.286036 8.246265 7.690250 3.744198 4.050336 5.195279 3.833094 4.698901 1.872539 2.224833 0.966844 0.000000 1.3136000 0.5357623 0.3888190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 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 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 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|8 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 O 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 O 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 O 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|20 O 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.18767 0.21435 0.23762 0.74136 0.46833 0.51859 0.55965 0.49699 0.17407 0.26996 0.35192 0.11181 -0.00752 0.01316 0.00482 0.01145 0.00695 0.00758 0.01256 0.01803 1.10439 0.88461 0.21346 0.19881 0.22907 0.75941 0.49811 0.48537 0.50697 0.48285 0.19289 0.28558 0.17404 0.33969 -0.00431 0.04946 0.03358 0.01597 0.02308 0.01547 0.01013 0.00732 0.26695 0.46603 0.00883 -0.05257 0.00480 0.00567 0.01613 1.10464 0.88450 0.22906 0.18955 0.20062 0.77648 0.53029 0.46357 0.46854 0.50615 0.21233 0.29165 0.10016 0.16772 -0.11473 -0.04806 -0.09794 0.02468 0.01669 0.01483 0.01232 0.00976 1.09539 0.89598 0.26650 0.27277 0.24914 0.87231 0.61232 0.62340 0.57835 0.60045 0.37275 0.45232 0.24818 -0.23044 -0.04279 -0.07772 -0.09268 0.01282 0.01578 0.01387 0.00672 0.00635 1.09589 0.89544 0.22670 0.23182 0.27924 0.93064 0.53390 0.54044 0.62914 0.82099 0.22251 0.32466 0.23894 -0.30308 0.07365 0.04352 0.05848 0.01501 0.01390 0.01120 0.01079 0.00893 1.09535 0.89587 0.25639 0.26682 0.27263 0.87026 0.59432 0.61457 0.61951 0.61669 0.32623 0.43270 0.32196 -0.10801 0.15281 0.03519 0.03229 0.00968 0.01235 0.00914 0.00765 0.00761 1.13156 0.85524 0.17107 0.17160 0.17252 0.60445 0.40583 0.41007 0.39884 0.11272 0.13449 0.16021 0.08631 -0.10175 0.01157 0.03551 -0.02958 0.01675 0.02217 0.02380 0.01054 0.02354 0.24890 0.36745 -0.09525 -0.01713 0.01666 0.01499 0.01317 0.26991 0.47132 0.02133 -0.00828 0.00861 0.00630 0.00716 0.26929 0.46849 0.01615 0.00173 0.00440 0.00470 0.01304 0.27013 0.47224 0.02407 -0.00951 0.00348 0.01163 0.00697 0.25403 0.51775 0.18155 -0.06463 0.00494 0.00479 0.00290 1.10506 0.88446 0.17097 0.16645 0.24818 0.80277 0.42391 0.41607 0.52198 0.46078 0.17650 0.18297 0.11479 0.19362 0.05973 0.05424 0.03004 0.04092 0.04764 0.04740 0.02381 0.02099 1.08453 0.90874 0.33514 0.32869 0.30393 0.99724 0.69656 0.68559 0.64351 0.87375 0.58835 0.58738 0.34188 -0.04601 0.03258 0.02174 -0.01001 0.00676 0.00381 0.00359 0.00014 0.00016 1.08452 0.90874 0.31590 0.32138 0.33328 1.00403 0.67831 0.68779 0.70814 0.80270 0.46250 0.48412 0.46733 -0.12035 0.01462 0.00046 -0.01214 0.00327 0.00343 0.00346 0.00131 0.00221 0.26450 0.36438 0.01551 -0.01489 0.01916 0.02015 0.02458 1.10503 0.88451 0.20043 0.16516 0.22227 0.80118 0.44434 0.41280 0.50744 0.44592 0.08947 0.16823 0.23295 0.15240 0.04713 0.06157 0.05250 0.03635 0.03987 0.02212 0.03810 0.04630 1.08455 0.90872 0.30501 0.32609 0.33496 1.00227 0.64428 0.68161 0.69806 0.86440 0.39584 0.55569 0.50934 0.01338 0.00557 0.03198 0.00862 0.00224 0.00473 0.00156 0.00374 0.00301 1.08453 0.90876 0.34329 0.32388 0.30273 1.00434 0.72388 0.69165 0.65672 0.79917 0.50788 0.48747 0.43092 -0.13244 0.00065 0.00962 -0.00620 0.00281 0.00352 0.00129 0.00202 0.00371 0.26530 0.36517 0.02060 -0.01717 0.01777 0.01866 0.02751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.388593 -0.505969 0.284164 0.057179 0.248221 0.097302 -0.342004 0.172528 0.451201 0.223658 0.222200 0.220979 0.098666 -0.193292 -0.388067 -0.155021 0.306617 -0.176063 -0.385671 -0.150196 0.302162 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.401263 -0.391281 -0.371735 -0.346595 -0.332009 0.012568 0.034963 0.051147 0.056115 0.059988 2.329152 2.327388 1.903771 1.726631 2.315099 1.987440 0.162607 0.340214 0.467076 0.167357 6.830552308356D+02 5.6652 4.4689 -1.8231 7.4424 -82.4139 -81.9169 -83.1152 -6.3173 6.4707 6.5940 0.0681 0.5651 -0.6332 -6.3173 6.4707 6.5940 421.1950 460.6078 -157.2796 133.6517 172.4239 -79.5319 133.7731 163.7364 -60.8588 -14.4363 -2723.7905 -2742.3087 -1185.4536 -1294.6048 522.4585 -1210.0241 487.5531 290.5893 423.9811 -895.9286 -680.8743 -635.8102 269.5599 162.6309 -412.7780 0 -685.3550429 5.319E-9 3.093E-5 0.0506373,0.4201172,-0.4707545,-4.6967573,4.8107875,4.9024797 C01 [X(C5H8B1N3O4)] 2.2288692 1.7582093 -0.7172727 -0.000020637 0.000015538 0.000034135 -0.000007642 -0.000022347 0.000019092 0.000003292 0.000005012 0.000008965 0.000018759 0.000016284 -0.000001130 0.000025852 0.000007369 -0.000030334 0.000006596 0.000007417 0.000037873 -0.000018533 0.000003144 -0.000037014 -0.000049977 0.000060663 -0.000028237 0.000018203 -0.000013116 0.000013301 0.000001499 0.000001237 0.000018670 0.000007916 -0.000006748 0.000009120 0.000014017 0.000009363 0.000007304 0.000001934 0.000013695 0.000026740 0.000115304 -0.000120859 -0.000006382 -0.000066322 0.000023745 -0.000037796 -0.000020656 0.000052948 -0.000021562 0.000011838 -0.000008248 -0.000018624 -0.000003884 -0.000049315 0.000017271 -0.000025802 0.000005050 -0.000014370 -0.000006599 -0.000000727 0.000010164 -0.000005158 -0.000000108 -0.000007184 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5189,.4175,.0836;-.4321,-.84,1.0764;-.1578,-.6717,2.1026;-1.4897,-1.5394,.5334;.2978,-.3752,.0339;-.2033,-.7241,-1.1224;-1.2674,-1.4124,-.7973;-2.7456,-2.3229,1.1616;-1.8595,-1.8775,-1.4915;2.2864,-.1411,.6173;1.8347,.6048,-.9394;1.3159,1.3586,.5923;-3.5816,-1.5036,1.4953;-3.463,-3.2182,.0164;-3.2368,-3.1335,-1.1889;-4.4283,-4.0516,.4252;-4.7978,-4.4682,-.3657;-2.2853,-3.0517,2.5327;-1.2844,-2.7666,3.1674;-3.1296,-3.9838,3.0224;-2.7576,-4.2813,3.8638; Gaussian 16 GINC-IRENE3241 ZOUBRITL MeQHBFA-H2 rough ES64L-G16RevC.01 10-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=300 176.8822 0 1 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.4583,.3305,.0389;-.533,-.8014,1.1044;-.2912,-.4967,2.1081;-1.5768,-1.5532,.6142;.2398,-.4721,.0409;-.2232,-.9514,-1.0788;-1.3058,-1.5933,-.7136;-2.8658,-2.24,1.302;-1.8435,-2.0832,-1.4203;2.1456,-.0732,.7799;1.8957,.2681,-.954;1.2073,1.3629,.2766;-3.6691,-1.38,1.5731;-3.529,-3.2698,.1966;-3.0627,-4.2841,-.3205;-4.7825,-2.8977,-.1664;-5.1489,-3.5194,-.8164;-2.4017,-3.0093,2.6859;-2.6919,-2.7743,3.8581;-1.5726,-4.055,2.4403;-1.3151,-4.4893,3.27; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFA-H2.log nprocshared=64 mem=60GB chk=MeQHBFA-H2_rough.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 MeQHBFA-H2 rough Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 16 18 18 20 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4591 1.0883 1.0867 1.0888 1.0765 1.3766 1.3553 1.3558 1.6144 1.3029 1.3105 1.0142 1.2077 1.65 1.65 1.2303 1.357 0.9712 1.2303 1.357 0.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 16 18 18 18 20 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 16 17 19 20 20 21 108.813 107.8036 109.1898 110.2842 110.4068 110.2832 131.0669 122.3338 106.596 102.3183 133.3151 124.3534 127.6583 119.8617 112.4774 103.5508 115.0572 126.2044 118.7207 108.8959 107.5205 109.3358 109.1161 109.3187 112.5798 130.0733 112.2947 117.632 110.6079 130.0733 112.2947 117.632 110.6079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 18 18 4 4 13 13 14 14 8 15 8 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 21 51.9977 -128.6331 171.6062 -9.0246 -68.5732 110.796 -179.2153 2.1059 0.1262 -178.5525 -1.2635 179.3285 179.324 -0.084 -0.1403 178.2982 178.6953 -2.8662 74.2703 -167.6281 -45.1149 -104.166 13.9355 136.4487 -179.4607 -0.0011 0.0921 -178.4712 63.5693 -116.4276 -178.4715 1.5316 -56.9159 123.0872 114.5455 -65.4514 -4.5783 175.4248 -126.0187 53.9844 179.9996 0.0023 179.9996 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00195 0.00235 0.00897 0.01361 0.01634 0.02200 0.02246 0.02265 0.02864 0.03315 0.03845 0.04239 0.04738 0.05192 0.06044 0.06866 0.07844 0.07936 0.12213 0.14261 0.15820 0.16099 0.16225 0.16289 0.17906 0.19390 0.20118 0.20416 0.21674 0.22590 0.23861 0.24072 0.24620 0.25268 0.26630 0.28838 0.33095 0.34990 0.35145 0.35732 0.36500 0.37410 0.38007 0.43068 0.46863 0.48993 0.50843 0.52811 0.53251 0.54081 0.55509 0.61881 0.63966 0.69689 0.90985 0.94142 -3.04631786e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.75117 2.05975 2.05588 2.06022 2.03446 2.60954 2.56425 2.56260 3.03796 2.48012 2.47799 1.94496 2.30323 3.06609 3.05964 2.33425 2.53067 1.83267 2.31231 2.55121 1.83211 1.90571 1.88176 1.90925 1.92273 1.92121 1.92263 2.27678 2.14890 1.85715 1.78718 2.34922 2.14670 2.23066 2.08671 1.96582 1.80028 2.01432 2.10505 2.16032 1.89343 1.90733 1.89761 1.83382 1.84406 2.07891 2.18566 2.03491 2.05991 1.85549 2.17130 2.03279 2.07696 1.84456 0.99089 -2.15241 3.07979 -0.06351 -1.11260 2.02729 -3.11170 0.04444 0.00105 -3.12600 -0.03289 3.11031 3.13492 -0.00507 0.00331 3.05847 3.13255 -0.09547 1.41217 -2.88062 -0.58523 -1.71248 0.27791 2.57330 -3.13337 0.00677 -0.00624 -3.05834 -0.25978 2.96268 1.76892 -1.29180 -2.45435 0.76811 0.39160 -2.82128 -1.63779 1.43251 2.59080 -0.62208 3.06781 0.00104 -3.06754 0.00680 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00000 -0.00002 -0.00008 -0.00003 -0.00009 -0.00007 -0.00013 0.00000 0.00006 0.00000 0.00006 -0.00006 -0.00001 -0.00006 -0.00001 0.00000 -0.00000 -0.00005 -0.00005 0.00009 0.00005 0.00009 0.00016 0.00012 0.00016 0.00006 0.00001 -0.00000 -0.00001 -0.00009 -0.00008 -0.00012 -0.00011 -0.00012 -0.00011 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00004 0.00005 0.00002 -0.00000 -0.00003 -0.00002 -0.00005 0.00003 0.00000 -0.00000 -0.00003 0.00002 -0.00000 0.00004 0.00005 0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00000 0.00003 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00007 0.00007 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00007 0.00007 0.00000 -0.00001 -0.00005 -0.00008 -0.00006 -0.00009 -0.00007 -0.00010 0.00006 0.00008 0.00000 0.00003 -0.00008 -0.00005 -0.00003 -0.00000 -0.00000 -0.00003 -0.00002 -0.00005 0.00014 0.00010 0.00013 0.00017 0.00013 0.00016 0.00003 0.00000 -0.00000 0.00002 -0.00008 -0.00005 -0.00010 -0.00007 -0.00011 -0.00009 0.00003 0.00002 0.00003 0.00002 0.00006 0.00005 -0.00002 0.00000 0.00002 0.00001 2.75117 2.05975 2.05588 2.06022 2.03446 2.60953 2.56423 2.56261 3.03794 2.48013 2.47799 1.94495 2.30323 3.06609 3.05964 2.33424 2.53068 1.83267 2.31233 2.55118 1.83211 1.90571 1.88174 1.90926 1.92273 1.92122 1.92263 2.27670 2.14896 1.85715 1.78718 2.34924 2.14668 2.23067 2.08670 1.96582 1.80028 2.01432 2.10509 2.16028 1.89343 1.90733 1.89762 1.83379 1.84406 2.07892 2.18568 2.03488 2.05992 1.85550 2.17122 2.03286 2.07696 1.84455 0.99084 -2.15249 3.07973 -0.06360 -1.11266 2.02720 -3.11164 0.04453 0.00105 -3.12597 -0.03297 3.11026 3.13489 -0.00507 0.00331 3.05845 3.13252 -0.09552 1.41230 -2.88052 -0.58510 -1.71232 0.27804 2.57346 -3.13334 0.00677 -0.00625 -3.05832 -0.25986 2.96263 1.76882 -1.29187 -2.45447 0.76802 0.39163 -2.82126 -1.63776 1.43253 2.59086 -0.62203 3.06779 0.00105 -3.06752 0.00682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000496 0.000091 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.353808e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 16 18 18 20 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4559 1.09 1.0879 1.0902 1.0766 1.3809 1.3569 1.3561 1.6076 1.3124 1.3113 1.0292 1.2188 1.6225 1.6191 1.2352 1.3392 0.9698 1.2236 1.35 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 16 18 18 18 20 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 16 17 19 20 20 21 109.1889 107.8169 109.3922 110.1645 110.0774 110.1587 130.4496 123.1228 106.4068 102.3979 134.6003 122.9968 127.8073 119.5595 112.6331 103.1485 115.4122 120.6105 123.777 108.4857 109.282 108.7249 105.07 105.6567 119.1125 125.229 116.5915 118.0244 106.3119 124.4061 116.4701 119.0008 105.6857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 18 18 4 4 13 13 14 14 8 15 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 56.7737 -123.3239 176.4589 -3.6387 -63.747 116.1554 -178.2872 2.5464 0.0599 -179.1065 -1.8842 178.2077 179.6176 -0.2904 0.1894 175.2377 179.4817 -5.47 80.9111 -165.0476 -33.5314 -98.1181 15.9232 147.4393 -179.5287 0.3878 -0.3577 -175.2302 -14.8845 169.749 101.3517 -74.0147 -140.6241 44.0094 22.4372 -161.6475 -93.8386 82.0767 148.4421 -35.6426 175.7728 0.0598 -175.7572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 1 No pseudopotential on this center. 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.4583,.3304,.0389;-.533,-.8014,1.1044;-.2912,-.4967,2.1081;-1.5768,-1.5532,.6142;.2398,-.4721,.0409;-.2232,-.9513,-1.0787;-1.3058,-1.5933,-.7136;-2.8658,-2.24,1.302;-1.8435,-2.0832,-1.4203;2.1456,-.0732,.7799;1.8956,.2681,-.954;1.2073,1.3629,.2766;-3.6691,-1.38,1.5731;-3.529,-3.2698,.1966;-3.0627,-4.2841,-.3205;-4.7825,-2.8977,-.1664;-5.1489,-3.5194,-.8164;-2.4017,-3.0093,2.6859;-2.692,-2.7743,3.8581;-1.5726,-4.0551,2.4403;-1.3151,-4.4893,3.2699; 0.000000 2.526223 0.000000 2.833180 1.076474 0.000000 3.618151 1.376592 2.236245 0.000000 1.459062 1.355262 2.134507 2.190315 0.000000 2.391572 2.210112 3.219873 2.249542 1.302937 0.000000 3.450691 2.128248 3.192825 1.355764 2.053091 1.310490 0.000000 5.186549 2.747784 3.212031 1.614378 3.789510 3.783078 2.629540 0.000000 4.342492 3.120007 4.168490 2.119196 3.011816 2.005816 1.014182 2.912071 0.000000 1.088289 2.794721 2.807433 4.009248 2.082632 3.136387 4.056263 5.484648 4.979377 0.000000 1.086714 3.358428 3.839778 4.223022 2.068673 2.447853 3.710990 5.835300 4.441557 1.784748 0.000000 1.088838 2.897988 3.009727 4.045848 2.087780 3.039580 4.004393 5.533727 4.905374 1.787821 1.785187 0.000000 5.618734 3.223318 3.532228 2.308137 4.295542 4.369279 3.295477 1.207679 3.575981 6.012314 6.330004 5.743158 0.000000 6.153113 3.986670 4.672024 2.632969 4.696370 4.234444 2.929544 1.650000 2.619761 6.539145 6.577824 6.625840 2.342247 0.000000 6.470157 4.534175 5.284281 3.246431 5.056548 4.443543 3.237570 2.617190 2.745871 6.787416 6.760824 7.104807 3.519589 1.230269 0.000000 7.029309 4.905898 5.577647 3.562821 5.581239 5.040635 3.753483 2.502549 3.297419 7.541362 7.432365 7.363891 2.563053 1.356986 2.214392 0.000000 7.694690 5.690640 6.425455 4.321155 6.249731 5.561145 4.300012 3.367056 3.654131 8.224000 7.999336 8.089050 3.532226 1.926724 2.276596 0.971165 0.000000 5.749781 3.296617 3.331776 2.663205 4.517839 4.811808 3.842245 1.650000 4.246150 5.738556 6.515877 6.160001 2.345085 2.745126 3.331754 3.717092 4.480355 0.000000 6.438251 4.017026 3.743464 3.641158 5.335440 5.812992 4.921111 2.617190 5.390634 6.338259 7.311546 6.719270 2.849642 3.788576 4.458441 4.536834 5.333181 1.230269 0.000000 5.846857 3.667619 3.796576 3.097424 4.677570 4.882374 4.009831 2.502549 4.343456 5.695340 6.499157 6.462505 3.507669 3.078757 3.145617 4.293984 4.866526 1.356986 2.214392 0.000000 6.431296 4.347607 4.282398 3.967655 5.383557 5.711438 4.925017 3.367056 5.297791 6.138299 7.126216 7.040700 4.253091 3.979236 3.998419 5.134673 5.686545 1.926724 2.276596 0.971165 0.000000 1.1223201 0.5411455 0.4185748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ 1.99623 0.66205 0.63265 0.70923 0.77068 0.57973 0.19362 0.29000 0.36761 0.00847 0.00541 0.00523 0.00932 0.01267 1.99611 0.68881 0.69221 0.64561 0.73533 0.43310 0.23608 0.33874 0.17427 0.01024 0.01605 0.01005 0.00660 0.00502 0.51689 0.25678 0.00213 0.00255 0.00836 1.99672 0.69571 0.74328 0.61798 0.65631 0.51773 0.19805 0.28614 0.02719 0.01682 0.01015 0.00944 0.00738 0.00579 1.99701 0.78704 0.84645 0.85879 0.80102 0.73081 0.39109 0.48796 0.26318 0.01576 0.01801 0.01630 0.00834 0.00817 1.99727 0.84026 0.72465 0.73598 0.87383 0.82188 0.25448 0.37086 0.33257 0.01712 0.01666 0.01312 0.01306 0.01086 1.99696 0.78580 0.81858 0.84057 0.86428 0.77701 0.36587 0.48202 0.35816 0.01012 0.01634 0.01161 0.00922 0.00884 1.99585 0.52073 0.55439 0.55356 0.55804 0.23469 0.16611 0.21163 0.14724 0.00838 0.01080 0.01282 0.00445 0.01312 0.46802 0.14329 0.01073 0.00914 0.00770 0.52416 0.27340 0.00438 0.00307 0.00358 0.52259 0.27214 0.00217 0.00213 0.00682 0.52437 0.27340 0.00163 0.00618 0.00320 0.50282 0.55227 0.00250 0.00242 0.00126 1.99694 0.70565 0.55342 0.55408 0.75707 0.41485 0.17179 0.17200 0.07562 0.02954 0.02796 0.02820 0.01359 0.01439 1.99736 0.90388 0.98536 0.98110 0.91686 0.95670 0.66425 0.66553 0.46264 0.00919 0.00754 0.00754 0.00034 0.00047 1.99719 0.90989 0.96215 0.96557 0.99487 0.91779 0.56527 0.57266 0.58284 0.00632 0.00613 0.00639 0.00302 0.00351 0.48335 0.14797 0.00991 0.01047 0.01774 1.99690 0.70359 0.60669 0.55464 0.70880 0.40403 0.10115 0.14666 0.19282 0.02230 0.02444 0.01516 0.02435 0.02833 1.99738 0.90796 0.90971 0.97628 0.99163 0.94394 0.52556 0.64289 0.60715 0.00485 0.00654 0.00368 0.00630 0.00510 1.99719 0.90933 1.03064 0.97124 0.91777 0.91708 0.63986 0.58178 0.51888 0.00528 0.00594 0.00244 0.00485 0.00638 0.48461 0.15337 0.01005 0.00889 0.01908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.242890 0.011782 0.213296 0.211309 -0.229934 -0.022590 -0.345369 0.008202 0.361129 0.191417 0.194144 0.191222 -0.061265 0.484897 -0.558787 -0.493614 0.330550 0.470138 -0.528963 -0.508674 0.324000 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.385710 -0.372839 -0.359840 -0.334323 -0.315078 0.025958 0.088678 0.102678 0.114442 0.170598 2.327339 2.302163 1.850479 1.785395 2.305910 2.115518 1.605391 1.913230 2.011183 1.042035 6.808178700045D+02 5.5992 3.8758 -1.8657 7.0607 -79.6075 -77.7506 -80.2149 -5.3956 7.1497 6.0178 -0.4165 1.4404 -1.0239 -5.3956 7.1497 6.0178 403.2209 435.5003 -150.8241 125.3891 162.0685 -78.8748 129.3923 152.4269 -57.9122 -16.6553 -2599.9777 -2592.7596 -1133.0144 -1227.1418 503.7888 -1150.4671 469.0870 284.2848 393.0592 -843.3898 -648.5549 -586.6501 266.0887 169.0814 -392.1315 0 -685.1625283 7.592E-9 6.494E-6 -0.3096769,1.0709004,-0.7612235,-4.0115009,5.3156305,4.4740619 C01 [X(C5H8B1N3O4)] 2.2029001 1.5248586 -0.7340058 0.000002902 0.000000907 0.000004448 0.000007186 0.000006074 -0.000005969 -0.000003993 -0.000007826 0.000006142 0.000000052 0.000000873 0.000011356 -0.000001171 -0.000001972 0.000012687 0.000000725 0.000000087 -0.000003580 -0.000001047 0.000000161 -0.000000466 0.000007636 0.000005803 -0.000003531 0.000003752 0.000005458 -0.000001841 0.000000034 -0.000002354 0.000006801 0.000002736 0.000000481 0.000007831 0.000002531 -0.000002247 0.000008105 -0.000001647 0.000000371 -0.000001980 0.000007403 0.000006147 -0.000011608 -0.000001017 0.000002760 -0.000001333 -0.000004467 0.000000907 -0.000004488 -0.000001156 0.000003362 -0.000007708 -0.000026367 -0.000021175 -0.000006115 0.000008682 0.000004234 0.000001891 0.000001517 0.000001539 -0.000005443 -0.000004290 -0.000003590 -0.000005199 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5252,.3969,.0729;-.4196,-.8567,1.0873;-.1235,-.715,2.1127;-1.4998,-1.5296,.5515;.2983,-.386,.0365;-.2303,-.7075,-1.1209;-1.3015,-1.3837,-.782;-2.76,-2.3143,1.1685;-1.9211,-1.8508,-1.4582;2.2816,-.1485,.6372;1.8565,.5446,-.9528;1.3269,1.359,.5459;-3.6069,-1.4969,1.4853;-3.453,-3.2116,.0079;-3.2474,-3.0912,-1.2041;-4.3849,-4.0881,.404;-4.7429,-4.4885,-.4035;-2.3034,-3.0274,2.5485;-1.3473,-2.6745,3.2257;-3.0935,-4.0243,3.0008;-2.7195,-4.2878,3.8556; Gaussian 16 GINC-IRENE3241 ZOUBRITL MeQHBFA-H2 rough 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 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5252,.3969,.0729;-.4195,-.8567,1.0873;-.1235,-.715,2.1127;-1.4998,-1.5296,.5515;.2983,-.386,.0365;-.2303,-.7075,-1.1209;-1.3015,-1.3837,-.782;-2.76,-2.3143,1.1685;-1.9211,-1.8508,-1.4582;2.2816,-.1485,.6372;1.8565,.5446,-.9528;1.3269,1.359,.5459;-3.6069,-1.4969,1.4853;-3.453,-3.2116,.0079;-3.2474,-3.0912,-1.2041;-4.3849,-4.0881,.404;-4.7429,-4.4885,-.4035;-2.3034,-3.0274,2.5485;-1.3473,-2.6745,3.2257;-3.0935,-4.0243,3.0008;-2.7195,-4.2878,3.8556; MeQHBFA-H2 rough Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 16 18 18 20 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4559 1.09 1.0879 1.0902 1.0766 1.3809 1.3569 1.3561 1.6076 1.3124 1.3113 1.0292 1.2188 1.6225 1.6191 1.2352 1.3392 0.9698 1.2236 1.35 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 16 18 18 18 20 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 16 17 19 20 20 21 109.1889 107.8169 109.3922 110.1645 110.0774 110.1587 130.4496 123.1228 106.4068 102.3979 134.6003 122.9968 127.8073 119.5595 112.6331 103.1485 115.4122 120.6105 123.777 108.4857 109.282 108.7249 105.07 105.6567 119.1125 125.229 116.5915 118.0244 106.3119 124.4061 116.4701 119.0008 105.6857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 18 18 4 4 13 13 14 14 8 15 8 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 21 56.7737 -123.3239 176.4589 -3.6387 -63.747 116.1554 -178.2872 2.5464 0.0599 -179.1065 -1.8842 178.2077 179.6176 -0.2904 0.1894 175.2377 179.4817 -5.47 80.9111 -165.0476 -33.5314 -98.1181 15.9232 147.4393 -179.5287 0.3878 -0.3577 -175.2302 -14.8845 169.749 101.3517 -74.0147 -140.6241 44.0094 22.4372 -161.6475 -93.8386 82.0767 148.4421 -35.6426 175.7728 0.0598 -175.7572 0.3899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00191 0.00221 0.00803 0.00964 0.01125 0.01697 0.02168 0.02256 0.02687 0.03219 0.03942 0.04149 0.04840 0.05116 0.05316 0.05803 0.06110 0.06161 0.09250 0.10063 0.11602 0.13782 0.14100 0.14326 0.15370 0.15821 0.16359 0.18248 0.18856 0.20257 0.20491 0.21585 0.22989 0.25120 0.25948 0.28245 0.30980 0.35003 0.35424 0.35756 0.36234 0.36618 0.38752 0.39320 0.39898 0.40696 0.42266 0.44115 0.50721 0.51432 0.52570 0.52655 0.60168 0.66880 0.81059 0.85959 Angle between quadratic step and forces= 70.25 degrees. 1 2 0.00009172 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.75117 2.05975 2.05588 2.06022 2.03446 2.60954 2.56425 2.56260 3.03796 2.48012 2.47799 1.94496 2.30323 3.06609 3.05964 2.33425 2.53067 1.83267 2.31231 2.55121 1.83211 1.90571 1.88176 1.90925 1.92273 1.92121 1.92263 2.27678 2.14890 1.85715 1.78718 2.34922 2.14670 2.23066 2.08671 1.96582 1.80028 2.01432 2.10505 2.16032 1.89343 1.90733 1.89761 1.83382 1.84406 2.07891 2.18566 2.03491 2.05991 1.85549 2.17130 2.03279 2.07696 1.84456 0.99089 -2.15241 3.07979 -0.06351 -1.11260 2.02729 -3.11170 0.04444 0.00105 -3.12600 -0.03289 3.11031 3.13492 -0.00507 0.00331 3.05847 3.13255 -0.09547 1.41217 -2.88062 -0.58523 -1.71248 0.27791 2.57330 -3.13337 0.00677 -0.00624 -3.05834 -0.25978 2.96268 1.76892 -1.29180 -2.45435 0.76811 0.39160 -2.82128 -1.63779 1.43251 2.59080 -0.62208 3.06781 0.00104 -3.06754 0.00680 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00014 0.00010 0.00013 0.00015 0.00012 0.00015 0.00002 -0.00000 -0.00000 0.00003 -0.00006 -0.00004 -0.00008 -0.00005 -0.00010 -0.00008 0.00005 0.00004 0.00004 0.00004 0.00008 0.00007 -0.00002 0.00000 0.00002 0.00001 2.75117 2.05975 2.05588 2.06022 2.03446 2.60954 2.56423 2.56261 3.03794 2.48013 2.47799 1.94495 2.30323 3.06609 3.05964 2.33424 2.53069 1.83267 2.31234 2.55118 1.83211 1.90569 1.88176 1.90926 1.92274 1.92121 1.92264 2.27669 2.14897 1.85715 1.78718 2.34926 2.14666 2.23067 2.08670 1.96582 1.80028 2.01432 2.10508 2.16028 1.89343 1.90734 1.89762 1.83378 1.84405 2.07892 2.18569 2.03487 2.05992 1.85550 2.17120 2.03288 2.07696 1.84455 0.99076 -2.15256 3.07966 -0.06366 -1.11271 2.02715 -3.11163 0.04453 0.00104 -3.12599 -0.03297 3.11024 3.13490 -0.00507 0.00331 3.05844 3.13254 -0.09552 1.41230 -2.88052 -0.58510 -1.71233 0.27803 2.57345 -3.13335 0.00677 -0.00624 -3.05831 -0.25985 2.96264 1.76884 -1.29185 -2.45446 0.76803 0.39165 -2.82124 -1.63775 1.43255 2.59089 -0.62201 3.06780 0.00105 -3.06752 0.00682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000469 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.808872e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 16 18 18 20 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4559 1.09 1.0879 1.0902 1.0766 1.3809 1.3569 1.3561 1.6076 1.3124 1.3113 1.0292 1.2188 1.6225 1.6191 1.2352 1.3392 0.9698 1.2236 1.35 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 16 18 18 18 20 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 16 17 19 20 20 21 109.1889 107.8169 109.3922 110.1645 110.0774 110.1587 130.4496 123.1228 106.4068 102.3979 134.6003 122.9968 127.8073 119.5595 112.6331 103.1485 115.4122 120.6105 123.777 108.4857 109.282 108.7249 105.07 105.6567 119.1125 125.229 116.5915 118.0244 106.3119 124.4061 116.4701 119.0008 105.6857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 18 18 4 4 13 13 14 14 8 15 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.526423 0.000000 2.848744 1.076589 0.000000 3.618254 1.380908 2.234948 0.000000 1.455856 1.356941 2.144032 2.192426 0.000000 2.393149 2.221352 3.235363 2.254901 1.312422 0.000000 3.448488 2.133057 3.195919 1.356070 2.055457 1.311295 0.000000 5.187916 2.758423 3.224926 1.607621 3.788618 3.771288 2.607267 0.000000 4.390198 3.118093 4.156002 2.078368 3.050518 2.068690 1.029227 2.796139 0.000000 1.089974 2.828523 2.877972 4.026703 2.085832 3.116645 4.047060 5.512814 4.995126 0.000000 1.087927 3.362444 3.860566 4.222596 2.066967 2.439466 3.704125 5.829699 4.501512 1.785824 0.000000 1.090224 2.872677 2.976523 4.041549 2.088567 3.077907 4.024154 5.530179 4.986797 1.786757 1.785966 0.000000 5.649775 3.275250 3.624743 2.304881 4.310916 4.337777 3.235424 1.218815 3.410432 6.100159 6.321406 5.777554 0.000000 6.148916 3.989078 4.663546 2.634318 4.696605 4.234463 2.931621 1.622505 2.519579 6.531846 6.574453 6.635289 2.268556 0.000000 6.047806 4.270859 5.138654 2.928257 4.629214 3.845974 2.623014 2.543719 1.833646 6.528396 6.271530 6.617415 3.146966 1.235230 0.000000 7.426606 5.160672 5.697046 3.858884 5.981089 5.569007 4.269367 2.524108 3.813597 7.747053 7.890339 7.893947 2.913524 1.339172 2.207624 0.000000 7.961419 5.839850 6.473714 4.492723 6.514502 5.930762 4.650417 3.336220 4.004079 8.322419 8.317826 8.481525 3.715832 1.861035 2.197733 0.969807 0.000000 5.702022 3.224269 3.207652 2.622420 4.478477 4.810848 3.846807 1.619091 4.193370 5.741390 6.505612 6.035684 2.274221 2.794668 3.870052 3.171204 4.098813 0.000000 5.255993 2.956007 2.564425 2.912984 4.256423 4.900013 4.210730 2.521433 4.790298 5.123509 6.171465 5.531875 3.085730 3.882885 4.838114 4.380311 5.290725 1.223621 0.000000 7.032247 4.565641 4.534420 3.842165 5.790470 6.015603 4.949114 2.528372 5.097206 7.035648 7.810775 7.385500 2.991344 3.122028 4.309953 2.900890 3.811201 1.350042 2.218481 0.000000 7.367068 4.972517 4.747867 4.473517 6.238435 6.616686 5.652622 3.334206 5.900261 7.245940 8.210539 7.695046 3.767653 4.062110 5.226000 3.837538 4.719528 1.862873 2.209646 0.969509 0.000000 1.2991647 0.5397473 0.3889682 1 -685.162528321 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=686152880. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.27D-14 1.52D-09 XBig12= 4.84D+01 2.81D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.27D-14 1.52D-09 XBig12= 9.63D+00 6.81D-01. 63 vectors produced by pass 2 Test12= 1.27D-14 1.52D-09 XBig12= 1.51D-01 6.35D-02. 63 vectors produced by pass 3 Test12= 1.27D-14 1.52D-09 XBig12= 1.41D-03 5.50D-03. 63 vectors produced by pass 4 Test12= 1.27D-14 1.52D-09 XBig12= 1.24D-05 3.26D-04. 63 vectors produced by pass 5 Test12= 1.27D-14 1.52D-09 XBig12= 5.90D-08 2.21D-05. 60 vectors produced by pass 6 Test12= 1.27D-14 1.52D-09 XBig12= 2.78D-10 2.70D-06. 13 vectors produced by pass 7 Test12= 1.27D-14 1.52D-09 XBig12= 1.27D-12 1.64D-07. 3 vectors produced by pass 8 Test12= 1.27D-14 1.52D-09 XBig12= 5.48D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 454 with 66 vectors. Isotropic polarizability for W= 0.000000 102.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.385710 -0.372839 -0.359840 -0.334323 -0.315078 0.025958 0.088679 0.102678 0.114443 0.170598 2.327339 2.302163 1.850480 1.785394 2.305910 2.115518 1.605391 1.913230 2.011183 1.042035 6.808178696359D+02 PT11463.400S 2021-03-10T17:32:00.000 -14.56069 -14.55649 -10.39607 -10.38256 -10.36559 -10.35655 -10.34130 -6.79127 -1.26728 -1.19181 -1.17648 -1.09354 -1.07756 -1.07456 -0.95276 -0.88650 -0.77756 -0.74333 -0.73411 -0.69395 -0.67491 -0.62859 -0.60977 -0.59818 -0.56513 -0.55525 -0.54567 -0.53861 -0.53352 -0.52767 -0.52005 -0.49703 -0.48873 -0.46263 -0.43146 -0.42665 -0.42032 -0.40770 -0.38571 -0.37284 -0.35984 -0.33432 -0.31508 0.02596 0.08868 0.10268 0.11444 0.17060 0.18825 0.19274 0.19531 0.20524 0.22838 0.23349 0.24208 0.26879 0.27937 0.28602 0.32268 0.33257 0.37075 0.38623 0.38671 0.42059 0.44035 0.46825 0.48977 0.49560 0.55105 0.56569 0.57704 0.60075 0.61136 0.63305 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-0.03174 0.00608 -0.01730 0.05724 -0.14700 -0.02265 0.05093 -0.07046 0.05482 -0.06974 0.01627 0.20937 -0.02348 0.03979 -0.12355 -0.00199 -0.02646 -0.03020 0.15858 -0.02708 0.01773 -0.20398 -0.09474 0.01651 -0.10964 -0.00316 0.04276 -0.00901 -0.14698 0.02313 0.02109 -0.14844 -0.05726 -0.02429 0.00063 0.00774 0.03773 0.02266 -0.10262 -0.02739 0.00100 -0.00619 -0.00061 -0.00431 0.00627 0.00070 0.00097 0.00181 -0.01312 0.00160 0.00225 -0.00199 -0.00161 -0.00063 -0.00260 -0.00004 -0.00175 -0.00090 0.01195 -0.00154 0.00193 -0.00713 -0.00225 0.00125 -0.00665 -0.00031 0.00487 0.00235 -0.00243 -0.00141 0.00001 0.01206 0.00154 0.00208 -0.00401 0.00005 0.00421 0.00140 -0.01120 0.00016 0.00125 -0.00391 -0.00335 0.00090 -0.00632 -0.00014 0.00090 -0.00012 -0.00471 -0.00019 0.01564 0.00106 -0.01827 -0.01895 0.01888 0.00347 -0.01818 0.00002 -0.01078 0.01713 0.00976 -0.00726 0.00759 -0.03789 0.09477 -0.00332 -0.10317 -0.02713 -0.05612 0.11696 -0.00014 0.00730 0.00199 0.00138 -0.00110 -0.00036 -0.00086 -0.00107 0.00639 -0.00034 0.00153 -0.00803 -0.00274 -0.00014 -0.00240 -0.00007 0.00281 0.00120 -0.00621 -0.00025 -0.00053 -0.00628 -0.00002 -0.00107 0.00191 0.00012 -0.00008 -0.00011 -0.00451 0.00111 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ 1.99623 0.66205 0.63265 0.70923 0.77068 0.57973 0.19362 0.29000 0.36761 0.00847 0.00541 0.00523 0.00932 0.01267 1.99611 0.68881 0.69221 0.64561 0.73533 0.43310 0.23608 0.33874 0.17427 0.01024 0.01605 0.01005 0.00660 0.00502 0.51689 0.25678 0.00213 0.00255 0.00836 1.99672 0.69571 0.74328 0.61798 0.65631 0.51773 0.19805 0.28614 0.02719 0.01682 0.01015 0.00944 0.00738 0.00579 1.99701 0.78704 0.84645 0.85879 0.80102 0.73081 0.39109 0.48796 0.26318 0.01576 0.01801 0.01630 0.00834 0.00817 1.99727 0.84026 0.72465 0.73598 0.87383 0.82188 0.25448 0.37086 0.33257 0.01712 0.01666 0.01312 0.01306 0.01086 1.99696 0.78580 0.81858 0.84057 0.86428 0.77701 0.36587 0.48202 0.35816 0.01012 0.01634 0.01161 0.00922 0.00884 1.99585 0.52073 0.55439 0.55356 0.55804 0.23469 0.16611 0.21163 0.14724 0.00838 0.01080 0.01282 0.00445 0.01312 0.46802 0.14329 0.01073 0.00914 0.00770 0.52416 0.27340 0.00438 0.00307 0.00358 0.52259 0.27214 0.00217 0.00213 0.00682 0.52437 0.27340 0.00163 0.00618 0.00320 0.50282 0.55227 0.00250 0.00242 0.00126 1.99694 0.70565 0.55342 0.55408 0.75707 0.41485 0.17179 0.17200 0.07562 0.02954 0.02796 0.02820 0.01359 0.01439 1.99736 0.90388 0.98536 0.98110 0.91686 0.95670 0.66425 0.66553 0.46264 0.00919 0.00754 0.00754 0.00034 0.00047 1.99719 0.90989 0.96215 0.96557 0.99487 0.91779 0.56527 0.57266 0.58284 0.00632 0.00613 0.00639 0.00302 0.00351 0.48335 0.14797 0.00991 0.01047 0.01774 1.99690 0.70359 0.60669 0.55464 0.70880 0.40403 0.10115 0.14666 0.19282 0.02230 0.02444 0.01516 0.02435 0.02833 1.99738 0.90796 0.90971 0.97628 0.99163 0.94394 0.52556 0.64289 0.60715 0.00485 0.00654 0.00368 0.00630 0.00510 1.99719 0.90933 1.03064 0.97124 0.91777 0.91708 0.63986 0.58178 0.51888 0.00528 0.00594 0.00244 0.00485 0.00638 0.48461 0.15337 0.01005 0.00889 0.01908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.242890 0.011781 0.213296 0.211309 -0.229933 -0.022591 -0.345369 0.008202 0.361129 0.191417 0.194144 0.191222 -0.061266 0.484897 -0.558787 -0.493614 0.330550 0.470138 -0.528963 -0.508674 0.324000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 18 19 20 C C C N N N B C O O C O O 0.333893 0.225078 0.211309 -0.229933 -0.022591 0.015760 -0.053064 0.484897 -0.558787 -0.163063 0.470138 -0.528963 -0.184674 -0.00000 109.261 36.228 87.238 -1.210 -7.867 109.806 106.786 27.419 86.444 0.968 -4.070 121.537 -0.0001 0.0008 0.0011 4.7865 7.3285 13.3980 46.8738 50.8343 60.1631 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.3263 49.3600 59.8463 99.1220 103.0113 127.7821 188.5527 229.6531 267.8416 320.7023 333.9123 337.0422 418.1522 430.7052 501.3771 644.0512 650.6066 662.4015 689.3417 704.6477 717.6416 729.4547 795.2554 848.4728 859.4262 889.6381 945.8228 1010.6532 1066.8212 1080.3442 1088.9535 1104.0401 1159.2671 1164.0097 1201.1521 1223.2513 1246.3282 1354.0180 1368.9443 1390.1389 1410.4553 1456.3382 1467.2600 1489.7428 1495.7849 1530.9107 1623.6264 1743.3306 1789.8043 2470.9812 3105.7621 3201.0275 3227.1056 3350.4481 3402.6177 3798.0559 3800.1373 6.2632 10.7081 1.0411 5.5113 7.4376 4.9572 7.1092 4.2300 6.2942 7.3966 7.3174 6.2825 3.3015 5.3695 1.9379 2.6315 3.4016 2.0650 4.0468 2.4321 1.5589 4.2133 2.0179 2.0001 4.7282 2.3970 1.1528 1.7895 2.2321 1.6360 3.5878 2.2132 2.0322 1.3374 2.1356 1.7599 1.8293 6.4040 2.8774 3.9336 3.6867 2.0274 2.1593 2.2220 1.0626 1.4781 5.0794 7.5770 9.7455 1.0855 1.0326 1.1075 1.1069 1.1017 1.0908 1.0637 1.0637 0.0073 0.0154 0.0022 0.0319 0.0465 0.0477 0.1489 0.1314 0.2660 0.4482 0.4807 0.4205 0.3401 0.5869 0.2870 0.6431 0.8483 0.5338 1.1330 0.7115 0.4730 1.3209 0.7519 0.8484 2.0576 1.1177 0.6076 1.0769 1.4967 1.1250 2.5066 1.5895 1.6091 1.0677 1.8154 1.5515 1.6742 6.9176 3.1770 4.4787 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0.989522e+08 7.995425 18.410148 0.166182e+07 6.220584 14.323423 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5992 3.8758 -1.8657 7.0607 -79.6075 -77.7506 -80.2149 -5.3956 7.1497 6.0178 -0.4165 1.4404 -1.0239 -5.3956 7.1497 6.0178 403.2209 435.5003 -150.8241 125.3891 162.0684 -78.8748 129.3923 152.4269 -57.9122 -16.6553 -2599.9777 -2592.7597 -1133.0145 -1227.1418 503.7887 -1150.4671 469.0870 284.2848 393.0593 -843.3898 -648.5549 -586.6502 266.0887 169.0814 -392.1316 0 -685.1625283 2.774E-9 6.485E-6 0.1559849 0.1684009 -684.9941274 -684.9931832 -685.0468412 -0.3096746,1.070902,-0.7612274,-4.0115002,5.3156243,4.4740583 C01 [X(C5H8B1N3O4)] 2.2029001 1.5248587 -0.7340045 0.5051232 0.2126934 0.0155777 0.1945462 0.3290079 0.0087715 0.0192129 0.0135571 0.1198281 -0.1464645 -0.0505798 0.3235783 -0.0461943 -0.0952526 0.1630386 -0.1179672 -0.0900043 0.0465424 0.142492 -0.0163553 -0.0267274 0.0023962 0.1991033 -0.0141144 -0.0274683 -0.0310127 0.1589193 0.2756307 0.1512271 -0.3206883 0.1137011 0.0970898 -0.1716232 -0.0124305 0.014408 -0.2047628 -0.3258434 -0.1933234 -0.1316609 -0.1604825 -0.153168 -0.0907529 -0.2434743 -0.1650402 0.3131941 -0.004598 0.047722 0.3458333 0.0399305 -0.077002 0.2182404 0.4044436 0.2723653 -0.5546073 -0.4627355 -0.259691 -0.2900902 -0.2384272 -0.2950722 -0.1529834 -0.2325879 -0.155645 0.1293133 0.3387256 0.1344601 -0.0685856 0.1717428 0.2463245 -0.0606635 -0.0794937 -0.0515698 0.176689 0.6487395 0.3019509 0.0418902 0.3055875 0.5483355 0.0007573 0.1326617 0.0900117 0.3635933 -0.0088323 -0.0355364 -0.0241687 0.0243816 0.0157682 0.0604042 -0.0660504 0.0362571 0.0720861 0.0710508 -0.034307 -0.0287445 -0.0287439 0.0988876 -0.026122 0.0539705 0.0258088 0.0030893 -0.0009003 0.0146228 0.0375658 -0.0443435 -0.0206139 -0.04359 0.0046073 -0.0677568 0.0828496 -0.2869243 0.0272071 0.0503536 0.0668001 -0.2151996 -0.0269964 0.0529495 -0.0116654 -0.1504432 1.0260089 0.7287329 -0.1296418 0.7204004 0.9113066 0.0186392 -0.3588787 -0.2341983 1.3452208 -0.8158416 -0.3560333 -0.045307 -0.3651161 -0.7021872 -0.1241765 0.3328052 0.268718 -1.3816501 -1.023833 -0.5777101 0.220299 -0.6019912 -0.9323371 0.19723 0.1180617 0.1186845 -0.4039651 0.3679182 0.0054229 0.0139978 0.008421 0.3623641 0.0095152 -0.0663306 -0.0722616 0.1786563 1.1492183 0.6573909 0.1237376 0.5922348 1.0482597 -0.4933222 0.217865 -0.3695315 1.0683565 -1.0189924 -0.379747 -0.1874104 -0.2190347 -0.6878573 0.2217307 -0.4306533 -0.0407467 -0.9680309 -0.7164345 -0.4077715 0.2158519 -0.512466 -1.0299464 0.3399387 0.3558736 0.4078468 -0.6143957 0.2864928 0.0296247 -0.1356605 -0.0233427 0.3521891 -0.0339212 -0.0571161 0.041775 0.219517 109.2605537|36.2281118|87.2376846|-1.2100026|-7.8669654|109.8062528 0.000002841 0.000000880 0.000004446 0.000007194 0.000006088 -0.000006054 -0.000003997 -0.000007828 0.000006139 0.000000035 0.000000860 0.000011415 -0.000001213 -0.000002000 0.000012662 0.000000868 0.000000194 -0.000003528 -0.000001094 0.000000119 -0.000000402 0.000007670 0.000005798 -0.000003511 0.000003719 0.000005432 -0.000001884 0.000000044 -0.000002354 0.000006800 0.000002742 0.000000489 0.000007825 0.000002540 -0.000002247 0.000008108 -0.000001638 0.000000362 -0.000001979 0.000007340 0.000006115 -0.000011475 -0.000000997 0.000002762 -0.000001428 -0.000004426 0.000000930 -0.000004525 -0.000001154 0.000003367 -0.000007700 -0.000026313 -0.000021183 -0.000006094 0.000008582 0.000004212 0.000001828 0.000001545 0.000001597 -0.000005445 -0.000004291 -0.000003591 -0.000005198 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5252,.3969,.0729;-.4196,-.8567,1.0873;-.1235,-.715,2.1127;-1.4998,-1.5296,.5515;.2983,-.386,.0365;-.2303,-.7075,-1.1209;-1.3015,-1.3837,-.782;-2.76,-2.3143,1.1685;-1.9211,-1.8508,-1.4582;2.2816,-.1485,.6372;1.8565,.5446,-.9528;1.3269,1.359,.5459;-3.6069,-1.4969,1.4853;-3.453,-3.2116,.0079;-3.2474,-3.0912,-1.2041;-4.3849,-4.0881,.404;-4.7429,-4.4885,-.4035;-2.3034,-3.0274,2.5485;-1.3473,-2.6745,3.2257;-3.0935,-4.0243,3.0008;-2.7195,-4.2878,3.8556; Gaussian 16 GINC-IRENE3241 ZOUBRITL MeQHBFA-H2 ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(maxstep=10,ReadFC) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5252,.3969,.0729;-.4195,-.8567,1.0873;-.1235,-.715,2.1127;-1.4998,-1.5296,.5515;.2983,-.386,.0365;-.2303,-.7075,-1.1209;-1.3015,-1.3837,-.782;-2.76,-2.3143,1.1685;-1.9211,-1.8508,-1.4582;2.2816,-.1485,.6372;1.8565,.5446,-.9528;1.3269,1.359,.5459;-3.6069,-1.4969,1.4853;-3.453,-3.2116,.0079;-3.2474,-3.0912,-1.2041;-4.3849,-4.0881,.404;-4.7429,-4.4885,-.4035;-2.3034,-3.0274,2.5485;-1.3473,-2.6745,3.2257;-3.0935,-4.0243,3.0008;-2.7195,-4.2878,3.8556; nprocshared=64 mem=60GB oldchk=MeQHBFA-H2_rough.chk chk=MeQHBFA-H2.chk # opt=(maxstep=10,ReadFC) freq wb97xd/genecp scrf=(solvent=toluene,pcm 1/6=300,8=10,10=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 6/28=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=2,14=-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=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 MeQHBFA-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFA-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00173 0.00202 0.00825 0.00996 0.01130 0.01770 0.02172 0.02255 0.02706 0.03220 0.04050 0.04166 0.04838 0.05133 0.05343 0.05818 0.06031 0.06166 0.10235 0.10683 0.11768 0.13784 0.14111 0.14434 0.15293 0.15876 0.16334 0.18144 0.19130 0.20141 0.20529 0.21594 0.23034 0.25148 0.26626 0.28862 0.31638 0.35138 0.35421 0.36038 0.36345 0.36596 0.38867 0.39499 0.39852 0.40842 0.42351 0.44582 0.50806 0.51448 0.52570 0.52723 0.60285 0.67950 0.81228 0.86461 -1.93939873e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.75269 2.05780 2.05400 2.05771 2.03220 2.60650 2.56020 2.56070 3.03843 2.47089 2.47237 1.93595 2.29958 3.06332 3.06058 2.32309 2.53051 1.82775 2.30348 2.55042 1.82707 1.90538 1.88160 1.90649 1.92288 1.92392 1.92292 2.28069 2.14330 1.85890 1.78568 2.33584 2.16151 2.22852 2.09141 1.96322 1.80527 2.01168 2.12696 2.14246 1.89303 1.91670 1.90410 1.83719 1.84009 2.06407 2.18258 2.03291 2.06549 1.86953 2.17527 2.02715 2.07882 1.86235 1.04965 -2.08187 3.13845 0.00693 -1.05526 2.09640 -3.11464 0.04608 0.00106 -3.12141 -0.01818 3.11396 -3.13640 -0.00427 0.00246 3.07646 3.12745 -0.08174 1.35249 -2.93158 -0.64341 -1.76661 0.23250 2.52068 3.13849 0.00553 -0.00495 -3.07828 -0.19389 3.02032 1.84062 -1.22835 -2.39399 0.82022 0.32137 -2.88820 -1.70861 1.36501 2.52755 -0.68202 3.07843 0.00437 -3.07306 0.00452 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00187 0.00217 0.00191 0.00221 0.00193 0.00222 -0.00009 -0.00010 0.00001 -0.00000 0.00036 0.00008 0.00027 -0.00001 -0.00001 0.00008 0.00000 0.00009 -0.00001 -0.00006 0.00000 -0.00002 -0.00008 -0.00001 -0.00025 0.00001 -0.00000 -0.00008 -0.00013 -0.00011 -0.00015 -0.00013 -0.00017 -0.00015 0.00018 0.00019 0.00019 0.00019 0.00023 0.00024 -0.00004 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00008 0.00011 0.00000 0.00003 -0.00009 -0.00008 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00006 -0.00001 0.00002 0.00001 0.00002 0.00006 0.00005 0.00002 0.00000 -0.00000 0.00003 0.00012 0.00011 0.00013 0.00013 0.00014 0.00013 0.00011 0.00010 0.00012 0.00011 0.00009 0.00008 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -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 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 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 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00000 0.00000 0.00190 0.00218 0.00193 0.00221 0.00193 0.00221 -0.00001 0.00001 0.00001 0.00003 0.00027 0.00001 0.00025 -0.00001 -0.00001 0.00005 -0.00002 0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00023 0.00001 -0.00000 -0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00028 0.00029 0.00030 0.00031 0.00032 0.00032 -0.00001 0.00000 0.00003 0.00003 2.75269 2.05780 2.05400 2.05770 2.03220 2.60650 2.56020 2.56069 3.03843 2.47088 2.47236 1.93595 2.29958 3.06332 3.06058 2.32309 2.53051 1.82775 2.30348 2.55041 1.82707 1.90541 1.88161 1.90645 1.92288 1.92391 1.92293 2.28068 2.14331 1.85890 1.78568 2.33584 2.16151 2.22852 2.09141 1.96322 1.80528 2.01168 2.12696 2.14246 1.89302 1.91671 1.90409 1.83717 1.84007 2.06411 2.18259 2.03291 2.06549 1.86953 2.17524 2.02718 2.07881 1.86235 1.05155 -2.07969 3.14038 0.00914 -1.05334 2.09861 -3.11465 0.04609 0.00107 -3.12138 -0.01791 3.11396 -3.13616 -0.00429 0.00246 3.07650 3.12742 -0.08171 1.35247 -2.93162 -0.64339 -1.76661 0.23249 2.52071 3.13826 0.00554 -0.00496 -3.07834 -0.19389 3.02033 1.84061 -1.22835 -2.39402 0.82020 0.32165 -2.88791 -1.70830 1.36531 2.52787 -0.68170 3.07842 0.00438 -3.07303 0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003351 0.000696 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.736259e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 16 18 18 20 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4567 1.0889 1.0869 1.0889 1.0754 1.3793 1.3548 1.3551 1.6079 1.3075 1.3083 1.0245 1.2169 1.621 1.6196 1.2293 1.3391 0.9672 1.2189 1.3496 0.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 16 18 18 18 20 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 16 17 19 20 20 21 109.1705 107.8078 109.234 110.1727 110.2326 110.175 130.6739 122.8021 106.5074 102.312 133.8336 123.8455 127.6845 119.8291 112.4842 103.4346 115.2608 121.8657 122.7538 108.4624 109.8189 109.0971 105.2632 105.4294 118.2624 125.0529 116.4774 118.344 107.116 124.6338 116.1469 119.1074 106.7046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 18 18 4 4 13 13 14 14 8 15 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 60.1405 -119.2822 179.8197 0.3971 -60.4622 120.1151 -178.4556 2.64 0.0607 -178.8437 -1.0414 178.4165 -179.7027 -0.2448 0.141 176.2679 179.1895 -4.6836 77.4922 -167.9674 -36.8645 -101.219 13.3214 144.4243 179.8224 0.3168 -0.2839 -176.3726 -11.1089 173.0516 105.4599 -70.3795 -137.1656 46.9949 18.4131 -165.4817 -97.8959 78.2092 144.8179 -39.077 176.3812 0.2506 -176.0732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 1 No pseudopotential on this center. 21 21 21 1.00e+00 60 F 0.000000 2.526423 0.000000 2.848744 1.076589 0.000000 3.618254 1.380908 2.234948 0.000000 1.455856 1.356941 2.144032 2.192426 0.000000 2.393149 2.221352 3.235363 2.254901 1.312422 0.000000 3.448488 2.133057 3.195919 1.356070 2.055457 1.311295 0.000000 5.187916 2.758423 3.224926 1.607621 3.788618 3.771288 2.607267 0.000000 4.390198 3.118093 4.156002 2.078368 3.050518 2.068690 1.029227 2.796139 0.000000 1.089974 2.828523 2.877972 4.026703 2.085832 3.116645 4.047060 5.512814 4.995126 0.000000 1.087927 3.362444 3.860566 4.222596 2.066967 2.439466 3.704125 5.829699 4.501512 1.785824 0.000000 1.090224 2.872677 2.976523 4.041549 2.088567 3.077907 4.024154 5.530179 4.986797 1.786757 1.785966 0.000000 5.649775 3.275250 3.624743 2.304881 4.310916 4.337777 3.235424 1.218815 3.410432 6.100159 6.321406 5.777554 0.000000 6.148916 3.989078 4.663546 2.634318 4.696605 4.234463 2.931621 1.622505 2.519579 6.531846 6.574453 6.635289 2.268556 0.000000 6.047806 4.270859 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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 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 8 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 O 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 O 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 19 O 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 20 O 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 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 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 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 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|8 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 O 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 O 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 O 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|20 O 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.18778 0.21423 0.23762 0.74136 0.46854 0.51836 0.55967 0.49699 0.17458 0.26938 0.35188 0.11183 -0.00737 0.01316 0.00484 0.01143 0.00703 0.00751 0.01254 0.01804 1.10439 0.88461 0.21325 0.19913 0.22898 0.75940 0.49779 0.48584 0.50678 0.48273 0.19269 0.28605 0.17431 0.33908 -0.00425 0.04999 0.03311 0.01596 0.02308 0.01550 0.01014 0.00731 0.26699 0.46624 0.00846 -0.05270 0.00479 0.00569 0.01608 1.10464 0.88450 0.22898 0.18966 0.20062 0.77651 0.53017 0.46374 0.46856 0.50607 0.21212 0.29097 0.10017 0.16784 -0.11798 -0.04684 -0.09887 0.02469 0.01674 0.01477 0.01230 0.00979 1.09539 0.89598 0.26660 0.27268 0.24916 0.87233 0.61249 0.62324 0.57837 0.60032 0.37314 0.45170 0.24829 -0.23061 -0.04290 -0.07830 -0.09227 0.01281 0.01575 0.01390 0.00672 0.00636 1.09589 0.89544 0.22695 0.23152 0.27930 0.93060 0.53434 0.53993 0.62923 0.82110 0.22332 0.32358 0.23917 -0.30273 0.07378 0.04352 0.05907 0.01499 0.01386 0.01126 0.01083 0.00888 1.09535 0.89587 0.25629 0.26688 0.27264 0.87029 0.59412 0.61466 0.61951 0.61664 0.32629 0.43285 0.32191 -0.10797 0.15335 0.03577 0.03241 0.00967 0.01230 0.00919 0.00763 0.00763 1.13157 0.85524 0.17110 0.17154 0.17249 0.60447 0.40600 0.41015 0.39903 0.11405 0.13484 0.15972 0.08662 -0.10229 0.01177 0.03561 -0.02949 0.01662 0.02224 0.02386 0.01057 0.02354 0.24873 0.36750 -0.09571 -0.01717 0.01664 0.01512 0.01316 0.26993 0.47131 0.02119 -0.00834 0.00861 0.00626 0.00720 0.26930 0.46851 0.01615 0.00172 0.00442 0.00469 0.01303 0.27010 0.47221 0.02417 -0.00948 0.00350 0.01164 0.00693 0.25415 0.51785 0.18203 -0.06374 0.00494 0.00479 0.00291 1.10506 0.88447 0.17172 0.16587 0.24800 0.80278 0.42523 0.41499 0.52173 0.46081 0.17432 0.18484 0.11439 0.19565 0.05859 0.05486 0.02982 0.04094 0.04778 0.04708 0.02389 0.02105 1.08453 0.90874 0.33581 0.32802 0.30391 0.99724 0.69770 0.68445 0.64350 0.87388 0.58879 0.58688 0.34229 -0.04649 0.03279 0.02123 -0.00991 0.00675 0.00382 0.00358 0.00015 0.00016 1.08452 0.90874 0.31527 0.32199 0.33337 1.00394 0.67726 0.68880 0.70827 0.80283 0.45970 0.48656 0.46780 -0.12115 0.01474 0.00055 -0.01181 0.00326 0.00345 0.00345 0.00133 0.00221 0.26447 0.36435 0.01574 -0.01488 0.01912 0.02021 0.02456 1.10503 0.88451 0.20029 0.16558 0.22200 0.80116 0.44415 0.41363 0.50674 0.44570 0.09007 0.16752 0.23318 0.15271 0.04690 0.06120 0.05280 0.03632 0.03963 0.02222 0.03820 0.04636 1.08455 0.90872 0.30484 0.32654 0.33465 1.00232 0.64402 0.68244 0.69754 0.86439 0.39574 0.55587 0.50873 0.01357 0.00545 0.03226 0.00848 0.00225 0.00473 0.00156 0.00374 0.00301 1.08453 0.90876 0.34342 0.32341 0.30308 1.00433 0.72411 0.69086 0.65727 0.79903 0.50852 0.48587 0.43209 -0.13249 0.00102 0.00934 -0.00710 0.00280 0.00351 0.00130 0.00202 0.00372 0.26526 0.36519 0.02081 -0.01719 0.01780 0.01866 0.02749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.388640 -0.505859 0.284449 0.060846 0.248873 0.096170 -0.343291 0.170745 0.451725 0.223830 0.222173 0.220930 0.097061 -0.193849 -0.387820 -0.155062 0.306434 -0.175911 -0.385411 -0.149368 0.301974 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.401383 -0.391357 -0.371597 -0.346694 -0.332060 0.012738 0.035041 0.051147 0.056109 0.060002 2.331511 2.326512 1.903023 1.727708 2.314088 1.987257 0.162735 0.337734 0.472614 0.167290 6.830560408322D+02 5.6592 4.4835 -1.8250 7.4471 -82.4048 -81.9095 -83.1376 -6.2937 6.5163 6.5697 0.0792 0.5745 -0.6537 -6.2937 6.5163 6.5697 420.8598 460.7575 -157.4418 133.6079 172.3740 -79.8636 133.8261 163.8674 -60.4477 -14.4560 -2722.7959 -2743.2156 -1184.7083 -1293.2344 524.4203 -1210.2335 484.0281 291.4158 424.2351 -895.9920 -681.0052 -635.2601 270.0449 161.7499 -413.0055 0 -685.3550987 5.839E-9 5.188E-6 0.058885,0.4271038,-0.4859888,-4.6792287,4.8447453,4.8844412 C01 [X(C5H8B1N3O4)] 2.2264915 1.7639611 -0.7180104 0.000001977 0.000000534 0.000006511 -0.000000536 0.000002045 0.000002156 -0.000006705 0.000002162 0.000003506 0.000001500 -0.000000035 -0.000001508 0.000000821 -0.000001001 0.000003963 0.000006553 -0.000003471 0.000004801 0.000006747 -0.000002217 -0.000000259 -0.000001125 -0.000000158 -0.000004544 0.000009508 -0.000004052 -0.000001445 -0.000001450 0.000001515 0.000012218 0.000005948 -0.000001220 0.000009295 -0.000000584 0.000000487 0.000005862 -0.000003730 0.000000148 -0.000009160 0.000003293 -0.000002040 -0.000008155 0.000007597 -0.000005045 -0.000002016 0.000002452 -0.000001485 -0.000009916 0.000005639 -0.000003594 -0.000008763 -0.000005478 0.000003925 -0.000000253 -0.000013268 0.000004212 0.000001058 -0.000006834 0.000003889 -0.000002489 -0.000012327 0.000005401 -0.000000862 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5175,.4196,.0837;-.4355,-.8334,1.0766;-.164,-.6565,2.102;-1.4898,-1.5386,.5346;.298,-.3756,.0336;-.1976,-.7341,-1.122;-1.2621,-1.4215,-.7961;-2.746,-2.3214,1.1626;-1.8512,-1.8928,-1.4891;2.2844,-.1352,.622;1.8364,.6039,-.939;1.3106,1.3622,.5881;-3.5805,-1.5027,1.5004;-3.4646,-3.2158,.0175;-3.2306,-3.1413,-1.187;-4.4411,-4.0362,.4259;-4.8096,-4.4553,-.364;-2.2833,-3.0546,2.5306;-1.2831,-2.7685,3.1659;-3.1237,-3.9923,3.0164;-2.7503,-4.2918,3.8564; Gaussian 16 GINC-IRENE3241 ZOUBRITL MeQHBFA-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 0 0 0 0 176.8822 AuxInfo=1/0/N:1,2,4,14,18,8,7,6,5,16,15,20,19/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1,13.1/rA:21nCC3HC3NN2NB4HHHHHC3O1OHC3O1OH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s16;s8;s18;s18;s20;/rC:1.5175,.4196,.0837;-.4355,-.8334,1.0766;-.164,-.6565,2.102;-1.4898,-1.5386,.5346;.298,-.3756,.0336;-.1976,-.7341,-1.122;-1.2621,-1.4215,-.7961;-2.746,-2.3214,1.1626;-1.8512,-1.8928,-1.4891;2.2844,-.1352,.622;1.8364,.6039,-.939;1.3106,1.3622,.5881;-3.5805,-1.5027,1.5004;-3.4646,-3.2158,.0175;-3.2306,-3.1413,-1.187;-4.4411,-4.0362,.4259;-4.8096,-4.4553,-.364;-2.2833,-3.0546,2.5306;-1.2831,-2.7685,3.1659;-3.1237,-3.9923,3.0164;-2.7503,-4.2918,3.8564; MeQHBFA-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 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 16 18 18 20 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4567 1.0889 1.0869 1.0889 1.0754 1.3793 1.3548 1.3551 1.6079 1.3075 1.3083 1.0245 1.2169 1.621 1.6196 1.2293 1.3391 0.9672 1.2189 1.3496 0.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 16 18 18 18 20 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 16 17 19 20 20 21 109.1705 107.8078 109.234 110.1727 110.2326 110.175 130.6739 122.8021 106.5074 102.312 133.8336 123.8455 127.6845 119.8291 112.4842 103.4346 115.2608 121.8657 122.7538 108.4624 109.8189 109.0971 105.2632 105.4294 118.2624 125.0529 116.4774 118.344 107.116 124.6338 116.1469 119.1074 106.7046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 18 18 4 4 13 13 14 14 8 15 8 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 21 60.1405 -119.2822 179.8197 0.3971 -60.4622 120.1151 -178.4556 2.64 0.0607 -178.8437 -1.0414 178.4165 -179.7027 -0.2448 0.141 176.2679 179.1895 -4.6836 77.4922 -167.9674 -36.8645 -101.219 13.3214 144.4243 179.8224 0.3168 -0.2839 -176.3726 -11.1089 173.0516 105.4599 -70.3795 -137.1656 46.9949 18.4131 -165.4817 -97.8959 78.2092 144.8179 -39.077 176.3812 0.2506 -176.0732 0.2592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00143 0.00190 0.00702 0.00932 0.01144 0.01750 0.01985 0.02097 0.02583 0.03114 0.03867 0.04127 0.04872 0.05038 0.05197 0.05703 0.05995 0.06055 0.10037 0.10713 0.11580 0.13594 0.14133 0.14413 0.15400 0.15671 0.16119 0.18140 0.18613 0.19914 0.20214 0.21205 0.22588 0.25000 0.26297 0.28261 0.31052 0.34583 0.34937 0.35510 0.35822 0.36085 0.37908 0.38392 0.38554 0.39274 0.41585 0.43882 0.50028 0.50604 0.52323 0.52405 0.59673 0.64682 0.79206 0.83299 Angle between quadratic step and forces= 84.65 degrees. 1 2 3 0.00119756 0.00000192 0.00000000 0.00000186 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.75269 2.05780 2.05400 2.05771 2.03220 2.60650 2.56020 2.56070 3.03843 2.47089 2.47237 1.93595 2.29958 3.06332 3.06058 2.32309 2.53051 1.82775 2.30348 2.55042 1.82707 1.90538 1.88160 1.90649 1.92288 1.92392 1.92292 2.28069 2.14330 1.85890 1.78568 2.33584 2.16151 2.22852 2.09141 1.96322 1.80527 2.01168 2.12696 2.14246 1.89303 1.91670 1.90410 1.83719 1.84009 2.06407 2.18258 2.03291 2.06549 1.86953 2.17527 2.02715 2.07882 1.86235 1.04965 -2.08187 3.13845 0.00693 -1.05526 2.09640 -3.11464 0.04608 0.00106 -3.12141 -0.01818 3.11396 -3.13640 -0.00427 0.00246 3.07646 3.12745 -0.08174 1.35249 -2.93158 -0.64341 -1.76661 0.23250 2.52068 3.13849 0.00553 -0.00495 -3.07828 -0.19389 3.02032 1.84062 -1.22835 -2.39399 0.82022 0.32137 -2.88820 -1.70861 1.36501 2.52755 -0.68202 3.07843 0.00437 -3.07306 0.00452 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00006 0.00001 -0.00008 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00005 0.00001 -0.00001 -0.00000 0.00000 -0.00004 0.00004 -0.00000 -0.00000 0.00331 0.00378 0.00335 0.00382 0.00334 0.00381 -0.00002 0.00004 0.00002 0.00007 0.00045 0.00001 0.00042 -0.00003 -0.00001 0.00007 -0.00005 0.00003 -0.00010 -0.00009 -0.00004 -0.00004 -0.00003 0.00002 -0.00038 0.00002 -0.00001 -0.00009 0.00011 0.00013 0.00011 0.00013 0.00008 0.00010 0.00051 0.00052 0.00055 0.00055 0.00055 0.00056 0.00000 0.00002 0.00004 0.00004 0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00006 0.00001 -0.00008 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00005 0.00001 -0.00001 -0.00000 0.00000 -0.00004 0.00004 -0.00000 -0.00000 0.00331 0.00378 0.00335 0.00382 0.00334 0.00381 -0.00002 0.00004 0.00002 0.00007 0.00045 0.00001 0.00042 -0.00003 -0.00001 0.00007 -0.00005 0.00003 -0.00010 -0.00009 -0.00004 -0.00004 -0.00003 0.00002 -0.00038 0.00002 -0.00001 -0.00009 0.00011 0.00013 0.00011 0.00013 0.00008 0.00010 0.00051 0.00052 0.00055 0.00055 0.00055 0.00056 0.00000 0.00002 0.00004 0.00004 2.75270 2.05781 2.05400 2.05769 2.03221 2.60650 2.56020 2.56069 3.03843 2.47088 2.47236 1.93595 2.29958 3.06331 3.06057 2.32309 2.53051 1.82775 2.30348 2.55041 1.82707 1.90544 1.88161 1.90642 1.92289 1.92391 1.92293 2.28067 2.14332 1.85890 1.78568 2.33584 2.16151 2.22852 2.09140 1.96322 1.80528 2.01168 2.12697 2.14246 1.89302 1.91671 1.90409 1.83719 1.84005 2.06412 2.18259 2.03291 2.06549 1.86953 2.17523 2.02719 2.07881 1.86235 1.05295 -2.07809 -3.14139 0.01075 -1.05193 2.10021 -3.11465 0.04611 0.00108 -3.12134 -0.01773 3.11396 -3.13599 -0.00430 0.00245 3.07653 3.12739 -0.08172 1.35240 -2.93168 -0.64344 -1.76664 0.23247 2.52070 3.13811 0.00555 -0.00496 -3.07837 -0.19378 3.02045 1.84073 -1.22822 -2.39391 0.82032 0.32188 -2.88768 -1.70806 1.36556 2.52810 -0.68147 3.07844 0.00439 -3.07301 0.00457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.005742 0.001198 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.064362e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 16 18 18 20 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4567 1.0889 1.0869 1.0889 1.0754 1.3793 1.3548 1.3551 1.6079 1.3075 1.3083 1.0245 1.2169 1.621 1.6196 1.2293 1.3391 0.9672 1.2189 1.3496 0.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 14 8 8 19 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 16 18 18 18 20 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 16 17 19 20 20 21 109.1705 107.8078 109.234 110.1727 110.2326 110.175 130.6739 122.8021 106.5074 102.312 133.8336 123.8455 127.6845 119.8291 112.4842 103.4346 115.2608 121.8657 122.7538 108.4624 109.8189 109.0971 105.2632 105.4294 118.2624 125.0529 116.4774 118.344 107.116 124.6338 116.1469 119.1074 106.7046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 18 18 4 4 13 13 14 14 8 15 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 18 18 18 18 18 18 16 16 20 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 15 16 15 16 19 20 19 20 19 20 17 17 21 60.1405 -119.2822 -180.1803 0.3971 -60.4622 120.1151 -178.4556 2.64 0.0607 -178.8437 -1.0414 178.4165 -179.7027 -0.2448 0.141 176.2679 179.1895 -4.6836 77.4922 -167.9674 -36.8645 -101.219 13.3214 144.4243 179.8224 0.3168 -0.2839 -176.3726 -11.1089 173.0516 105.4599 -70.3795 -137.1656 46.9949 18.4131 -165.4817 -97.8959 78.2092 144.8179 -39.077 176.3812 0.2506 -176.0732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 2.523920 0.000000 2.838848 1.075396 0.000000 3.616838 1.379302 2.234376 0.000000 1.456661 1.354798 2.137877 2.190863 0.000000 2.392970 2.213602 3.225059 2.249664 1.307537 0.000000 3.448111 2.129731 3.192107 1.355062 2.053351 1.308319 0.000000 5.182106 2.749466 3.212559 1.607866 3.785083 3.772654 2.616939 0.000000 4.378218 3.115951 4.155831 2.086017 3.039716 2.052201 1.024461 2.831307 0.000000 1.088939 2.844633 2.908032 4.027551 2.085525 3.091970 4.030193 5.511414 4.964723 0.000000 1.086928 3.360011 3.851939 4.221939 2.066807 2.441497 3.704432 5.828525 4.487100 1.784246 0.000000 1.088893 2.847490 2.922571 4.032323 2.086287 3.097400 4.035288 5.509500 4.990681 1.786508 1.784233 0.000000 5.629552 3.243209 3.570757 2.303318 4.297090 4.348738 3.264287 1.216884 3.475647 6.085904 6.303231 5.741329 0.000000 6.167826 3.996595 4.667850 2.642044 4.714326 4.257993 2.955140 1.621038 2.573649 6.550269 6.603443 6.639775 2.268737 0.000000 6.069530 4.273479 5.137660 2.926265 4.646571 3.872689 2.643067 2.535358 1.884918 6.536345 6.305733 6.637421 3.166963 1.229326 0.000000 7.448165 5.169632 5.702987 3.867766 6.001065 5.595178 4.293688 2.521212 3.868970 7.777323 7.924574 7.889871 2.883300 1.339086 2.206237 0.000000 7.999868 5.858856 6.487951 4.509561 6.549111 5.974322 4.687879 3.338111 4.072482 8.364212 8.372313 8.497497 3.701976 1.868419 2.213003 0.967204 0.000000 5.701221 3.234559 3.228925 2.629119 4.480595 4.803777 3.844097 1.619590 4.206563 5.747109 6.511098 6.016450 2.269927 2.781574 3.837425 3.170037 4.089386 0.000000 5.244757 2.971244 2.616234 2.911915 4.247034 4.868548 4.184754 2.520496 4.770637 5.111977 6.160671 5.516764 3.107122 3.856334 4.783271 4.368884 5.267055 1.218950 0.000000 7.043196 4.579065 4.552273 3.853554 5.803976 6.025274 4.960843 2.524090 5.131024 7.060979 7.834043 7.364103 2.950397 3.116484 4.290057 2.906557 3.805771 1.349622 2.215367 0.000000 7.392226 5.004616 4.793949 4.494857 6.264427 6.630059 5.665639 3.337512 5.927811 7.286036 8.246265 7.690251 3.744199 4.050336 5.195279 3.833094 4.698901 1.872540 2.224833 0.966844 0.000000 1.3136001 0.5357622 0.3888190 1 -685.355098709 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=3534251803. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.14D-14 1.52D-09 XBig12= 5.33D+01 2.77D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.14D-14 1.52D-09 XBig12= 1.25D+01 5.56D-01. 63 vectors produced by pass 2 Test12= 2.14D-14 1.52D-09 XBig12= 2.41D-01 6.48D-02. 63 vectors produced by pass 3 Test12= 2.14D-14 1.52D-09 XBig12= 2.42D-03 6.06D-03. 63 vectors produced by pass 4 Test12= 2.14D-14 1.52D-09 XBig12= 2.21D-05 4.81D-04. 63 vectors produced by pass 5 Test12= 2.14D-14 1.52D-09 XBig12= 1.60D-07 3.46D-05. 62 vectors produced by pass 6 Test12= 2.14D-14 1.52D-09 XBig12= 1.03D-09 2.69D-06. 31 vectors produced by pass 7 Test12= 2.14D-14 1.52D-09 XBig12= 6.33D-12 2.26D-07. 3 vectors produced by pass 8 Test12= 2.14D-14 1.52D-09 XBig12= 4.13D-14 2.50D-08. 2 vectors produced by pass 9 Test12= 2.14D-14 1.52D-09 XBig12= 2.83D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 66 vectors. Isotropic polarizability for W= 0.000000 119.26 Bohr**3. 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0.50873 0.01357 0.00545 0.03226 0.00848 0.00225 0.00473 0.00156 0.00374 0.00301 1.08453 0.90876 0.34342 0.32341 0.30308 1.00433 0.72411 0.69086 0.65727 0.79903 0.50852 0.48587 0.43209 -0.13249 0.00102 0.00934 -0.00710 0.00280 0.00351 0.00130 0.00202 0.00372 0.26526 0.36519 0.02081 -0.01719 0.01780 0.01866 0.02749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C O O H C O O H -0.388640 -0.505859 0.284449 0.060847 0.248873 0.096170 -0.343291 0.170745 0.451725 0.223830 0.222173 0.220930 0.097060 -0.193849 -0.387821 -0.155062 0.306434 -0.175911 -0.385411 -0.149368 0.301974 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 18 19 20 C C C N N N B C O O C O O 0.278293 -0.221410 0.060847 0.248873 0.096170 0.108434 0.267806 -0.193849 -0.387821 0.151372 -0.175911 -0.385411 0.152606 -0.00000 126.525 33.331 103.773 -1.697 -6.913 127.468 117.844 22.656 98.141 -0.046 -2.385 130.287 -8.6903 -0.0003 0.0008 0.0008 5.3920 14.3646 29.1962 41.4722 51.2658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1699 41.4031 45.6573 88.9259 100.3683 138.0749 194.1026 231.1203 266.1313 319.2139 330.1371 336.8874 420.5831 437.8057 498.2242 635.3188 652.8600 653.5112 685.5801 692.2576 703.3738 725.8235 799.7994 850.3677 861.0816 880.1435 925.2687 1013.2967 1049.8341 1079.3453 1087.3610 1102.9841 1158.7572 1168.4465 1184.8910 1224.4061 1241.8761 1337.1585 1344.2478 1360.4025 1398.8121 1449.2217 1453.8746 1483.5516 1486.8736 1519.8248 1615.7038 1708.3203 1747.0099 2447.7966 3088.8146 3178.7664 3202.5596 3320.5503 3448.7897 3793.2587 3796.5622 1.0566 7.5776 8.2165 7.4933 5.1752 5.0417 7.1058 4.2635 6.2255 7.5768 7.8337 6.2520 3.4190 4.7263 1.7837 1.7769 2.3089 3.0408 2.9220 2.3057 3.4018 4.2845 2.4138 2.0729 3.3749 2.4250 1.1313 1.7831 2.3077 1.7404 3.8417 2.7147 1.3391 1.7854 2.5302 1.9581 1.8357 2.3827 5.3018 3.2903 3.3778 1.8054 2.3565 2.3470 1.0361 1.4500 4.6283 7.3034 9.4037 1.0850 1.0323 1.1073 1.1065 1.1023 1.0890 1.0639 1.0640 0.0005 0.0077 0.0101 0.0349 0.0307 0.0566 0.1577 0.1342 0.2598 0.4549 0.5030 0.4181 0.3563 0.5337 0.2609 0.4226 0.5798 0.7651 0.8092 0.6510 0.9916 1.3299 0.9097 0.8832 1.4743 1.1068 0.5706 1.0787 1.4986 1.1946 2.6762 1.9458 1.0594 1.4362 2.0930 1.7295 1.6681 2.5101 5.6446 3.5877 3.8940 2.2341 2.9348 3.0434 1.3496 1.9734 7.1187 12.5579 16.9098 3.8301 5.8029 6.5921 6.6864 7.1607 7.6318 9.0198 9.0362 0.2393 5.3929 0.2024 1.6500 1.3894 3.0756 7.4121 3.1972 9.4250 13.4530 9.3839 14.5640 6.0501 11.2023 2.0045 84.0628 129.1160 28.1006 54.7386 38.4814 76.7857 26.7941 7.9109 10.5822 49.2139 1.5363 113.3169 42.0538 27.1266 185.5083 109.8309 12.0548 0.3064 429.7583 33.7022 280.2891 41.2072 21.4424 3.9946 130.6532 21.3465 28.1811 6.5387 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