Gaussian 09 21-Sep-2022 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 28 28 (5D, 7F) 6-311G(d) UPBE1PBE 6-311G(d) SP #p upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint scf=tight guess=read 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,14,15,13,16,9,11,10,12,3,6,7,8,1,2,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:28C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s4;s5s6;s3;s7;s6;s8;s10;s9s13;s11;s12s15;s10;s12;s13;s16;s14;s15;s9;s11;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-26112.inp" -scrdir="/scratch/g2rsantiago/" chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/sug-jordi/06_db-dap/01_orth int=/scratch/g2rsantiago/c_S_sp.int scr=/scratch/g2rsantiago/c_S_sp.scr rwf=/scratch/g2rsantiago/c_S_sp.rwf d2e=/scratch/g2rsantiago/c_S_sp.d2e nproc=6 chk=./sing_sp.chk #p upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint scf=tight g 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,16=1,24=11,25=1,30=1,74=-13,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 prusses 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 12 12 12 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 0.10000e-02 0.10000e-05 F 28 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 8.93D-05 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,14,15,13,16,9,11,10,12,3,6,7,8,1,2,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:28C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s4;s5s6;s3;s7;s6;s8;s10;s9s13;s11;s12s15;s10;s12;s13;s16;s14;s15;s9;s11;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.472725 0.000000 1.441681 2.305304 0.000000 2.327430 1.302281 2.370777 0.000000 1.302234 2.327522 2.591448 3.472336 0.000000 2.305240 1.441646 3.551961 2.591554 2.370908 0.000000 2.251651 2.138463 1.431830 1.398748 3.553881 3.580015 0.000000 2.138453 2.251679 3.580042 3.553957 1.398936 1.431836 4.137279 0.000000 2.611140 3.678452 1.378167 3.658849 3.450299 4.865500 2.448210 4.672169 0.000000 3.616180 3.511588 2.482955 2.500417 4.909092 4.946371 1.418945 5.555965 2.879769 0.000000 3.678421 2.611267 4.865622 3.450756 3.658866 1.378169 4.672392 2.447973 6.207225 5.941219 0.000000 3.511440 3.616132 4.946246 4.909124 2.500413 2.482969 5.555857 1.418834 5.940775 6.974648 2.879476 0.000000 4.182595 4.522439 2.780175 3.747159 5.371029 5.953204 2.416143 6.291487 2.428738 1.437162 7.087362 7.688827 0.000000 3.814456 4.589179 2.396230 4.181191 4.803188 5.923854 2.789454 5.941670 1.413167 2.463780 7.196894 7.264775 1.372770 0.000000 4.589243 3.814685 5.924030 4.803684 4.181324 2.396461 5.941938 2.789380 7.196864 7.265243 1.413205 2.463633 8.337122 8.309915 0.000000 4.522509 4.182818 5.953332 5.371426 3.747324 2.780458 6.291682 2.416182 7.087194 7.689175 2.428691 1.437180 8.586424 8.336962 1.372716 0.000000 4.696863 4.211274 3.763320 2.963336 5.996460 5.554867 2.457346 6.421144 4.267165 1.387417 6.306429 7.817196 2.473126 3.732331 7.701463 8.334339 0.000000 4.211052 4.696795 5.554612 5.996419 2.963187 3.763358 6.420941 2.457279 6.305741 7.817057 4.266943 1.387488 8.333788 7.700751 3.732236 2.473131 8.798822 0.000000 5.265848 5.534076 3.866339 4.648221 6.456897 6.973521 3.399515 7.366986 3.409163 2.168925 8.057078 8.768559 1.086248 2.130576 9.341427 9.641365 2.692835 9.419395 0.000000 5.534026 5.266045 6.973521 6.457300 4.648207 3.866622 7.367125 3.399452 8.056711 8.768858 3.409258 2.168844 9.641256 9.341093 2.130720 1.086245 9.419957 2.692628 10.702472 0.000000 4.742584 5.631395 3.377915 5.266172 5.604818 6.929473 3.874813 6.831127 2.161977 3.439106 8.228739 8.100199 2.127548 1.085398 9.298948 9.244272 4.599329 8.406603 2.443160 10.218564 0.000000 5.631244 4.742422 6.929371 5.604841 5.266270 3.377812 6.830983 3.874731 8.228498 8.100227 2.161582 3.439278 9.244071 9.298676 1.085383 2.127929 8.406816 4.599692 10.218539 2.444083 10.307146 0.000000 2.967224 4.282374 2.147835 4.518578 3.415856 5.268133 3.437186 4.775209 1.084869 3.964615 6.644232 5.887398 3.409353 2.177968 7.472701 7.162152 5.351992 6.010061 4.300427 8.051799 2.498922 8.540015 0.000000 4.282567 2.967549 5.268547 3.416631 4.518749 2.147878 4.775757 3.437050 6.644612 5.888219 1.084879 3.964330 7.162747 7.473150 2.177812 3.409191 6.011160 5.351778 8.052652 4.300410 8.540590 2.498015 7.219484 0.000000 4.768981 3.959466 4.130897 2.657457 6.025156 5.155594 2.705561 6.210868 4.908591 2.148883 5.701826 7.552585 3.452420 4.609858 7.114598 7.892025 1.082553 8.652957 3.770655 8.966365 5.551913 7.722055 5.978931 5.258782 0.000000 5.692211 5.287327 4.637798 4.047101 6.994378 6.638649 3.440683 7.482854 4.910209 2.156077 7.377817 8.885174 2.726652 4.094840 8.777117 9.418346 1.084168 9.838953 2.492926 10.504028 4.776860 9.464218 5.977191 7.043752 1.863132 0.000000 3.959043 4.768707 5.155098 6.024839 2.657080 4.130755 6.210413 2.705386 5.700865 7.552155 4.908249 2.148870 7.891175 7.113601 4.609697 3.452390 8.652629 1.082550 8.965454 3.770441 7.721613 5.552144 5.257444 5.978633 8.640962 9.650345 0.000000 5.287106 5.692159 6.638392 6.994377 4.046950 4.637854 7.482666 3.440600 7.377101 8.885054 4.909993 2.156126 9.417794 8.776379 4.094717 2.726592 9.838994 1.084163 10.503464 2.492633 9.463973 4.777344 7.042601 5.976941 9.650731 10.887715 1.863205 0.000000 1.1806922 0.2622714 0.2146013 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -724.405957002949 -724.405957003 1 1.0544 7.217946027113e+02 -3.961897085815e+03 1.376777803447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438222 IEndB= 438222 NGot= 33554432 MDV= 33271607 LenX= 33271607 LenY= 33132782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.0544 alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.393624 -14.390251 -10.262972 -10.262808 -10.259803 -10.258074 -10.251932 -10.250687 -10.250378 -10.247438 -10.246123 -10.244618 -10.242815 -10.241929 -10.240780 -10.239410 -10.238851 -10.228616 -1.018295 -0.972113 -0.891398 -0.885671 -0.825549 -0.819897 -0.790724 -0.762611 -0.726768 -0.711656 -0.697799 -0.653427 -0.625138 -0.623434 -0.573749 -0.568073 -0.537318 -0.524203 -0.519350 -0.483026 -0.478453 -0.473770 -0.464715 -0.456899 -0.453136 -0.430049 -0.426141 -0.414930 -0.409204 -0.397887 -0.386882 -0.377000 -0.371849 -0.363137 -0.354731 -0.323204 -0.321630 -0.306916 -0.276961 -0.269357 -0.235013 -0.200058 -0.119004 -0.089517 -0.003982 0.011008 0.025128 0.052679 0.057521 0.059972 0.081371 0.085983 0.103511 0.110012 0.122856 0.127842 0.133989 0.135780 0.140128 0.175818 0.186788 0.189899 0.210064 0.220746 0.232133 0.236562 0.251350 0.259932 0.268156 0.293896 0.295489 0.297957 0.302954 0.307705 0.328923 0.354666 0.361408 0.373528 0.373968 0.378514 0.381091 0.386742 0.391781 0.392055 0.406551 0.416826 0.418439 0.427542 0.429511 0.436787 0.445453 0.445940 0.448384 0.455435 0.457024 0.465327 0.467460 0.484289 0.486936 0.506000 0.513628 0.522385 0.525031 0.533458 0.546407 0.547756 0.579384 0.586717 0.592194 0.601674 0.606333 0.615148 0.615994 0.626191 0.629381 0.634985 0.638126 0.642261 0.654793 0.655668 0.674479 0.686775 0.699906 0.708601 0.715957 0.722145 0.746626 0.747539 0.753475 0.756630 0.778418 0.790805 0.797403 0.802688 0.804851 0.818391 0.823142 0.827973 0.831755 0.840862 0.870649 0.874350 0.905441 0.909657 0.916798 0.949565 0.951118 0.962320 0.965031 0.985140 0.987592 1.012180 1.027021 1.045768 1.059339 1.059721 1.084637 1.097885 1.109657 1.109754 1.122912 1.124655 1.154761 1.160903 1.164404 1.181737 1.193058 1.204496 1.214834 1.228915 1.243476 1.255917 1.265836 1.286918 1.299512 1.308892 1.322656 1.331557 1.352505 1.398180 1.410340 1.440315 1.451455 1.464376 1.497988 1.507743 1.507757 1.524190 1.567271 1.581384 1.582258 1.589606 1.595534 1.602272 1.613613 1.623494 1.640000 1.676793 1.721194 1.735315 1.741995 1.753001 1.777340 1.778568 1.781356 1.801906 1.805518 1.854179 1.864309 1.874744 1.878430 1.904534 1.906615 1.924578 1.930858 1.951011 1.959339 1.979972 1.983639 1.985493 2.015539 2.028042 2.039196 2.050474 2.082026 2.091638 2.147491 2.170499 2.191971 2.208050 2.257985 2.286330 2.290721 2.298274 2.330411 2.337904 2.339359 2.347511 2.362219 2.375454 2.400688 2.412369 2.429844 2.456449 2.480665 2.489063 2.519072 2.519251 2.582314 2.594223 2.599212 2.629263 2.643348 2.674291 2.674906 2.696645 2.700400 2.724105 2.725121 2.746070 2.787269 2.794416 2.805160 2.805944 2.823677 2.837911 2.848613 2.862784 2.910650 2.926441 2.980331 2.989207 2.998394 3.011328 3.047197 3.065575 3.085489 3.087074 3.165139 3.190640 3.207433 3.238915 3.272348 3.287579 3.291013 3.297426 3.308498 3.313163 3.339302 3.340576 3.372286 3.388088 3.395269 3.412590 3.414664 3.458980 3.515038 3.557976 3.589920 3.611675 3.615470 3.806247 3.854129 3.878145 3.894350 3.901657 3.917300 4.010751 4.148611 4.165968 4.251172 4.466941 4.524344 4.560196 4.796733 4.808164 5.202760 5.227487 23.370529 23.426804 23.736678 23.741988 23.875915 23.887989 23.999843 24.018299 24.052885 24.057558 24.150436 24.151025 24.195466 24.196437 24.250252 24.263922 35.722809 35.803641 22.068685 22.074101 15.964344 15.966574 15.969831 15.974235 15.969299 15.971251 15.967609 15.971479 15.969515 15.971534 15.967398 15.968748 15.968978 15.971072 15.964109 15.981153 1.719401 1.851247 1.584850 1.531908 1.600941 1.589712 1.682220 1.783757 1.722474 1.584267 1.554782 1.440428 1.566290 1.521736 1.595495 1.396111 1.287724 1.448933 1.279127 1.450178 1.423332 1.365202 1.001640 1.407864 1.347023 1.433524 1.285932 0.980192 1.524506 1.516938 1.488065 1.527790 1.031682 1.596980 1.270920 1.874334 1.104227 1.113032 1.208345 1.923540 1.312734 1.307986 1.427874 1.248590 1.447661 1.464923 1.474993 1.542587 0.645977 0.620655 0.676630 0.646509 0.706784 0.685990 0.803218 1.876932 0.738862 0.876756 0.823873 1.769606 1.819678 1.583175 1.465763 1.723605 1.293139 1.297528 1.685175 1.359420 1.288569 1.590639 1.472440 1.417372 1.420418 1.329819 1.431240 1.951647 1.489176 1.592555 1.745778 1.624603 1.287406 2.007743 1.291258 1.808286 1.594227 1.330502 1.661437 1.797594 1.325107 1.642534 2.041901 1.380308 1.842914 1.854700 1.743887 1.975211 1.363712 1.915456 1.421234 1.445854 1.752986 2.144841 1.464161 1.461246 1.743517 1.533127 2.608751 2.084434 1.554413 2.184430 2.191325 2.069339 1.546462 1.880348 1.931561 1.818647 1.951732 2.197029 1.549544 2.293484 1.588113 2.195300 2.245882 2.165545 1.682822 2.295316 2.014986 2.034171 1.894434 2.142869 2.331940 2.891730 2.621044 1.943280 2.901307 2.560288 2.577298 1.916196 2.547737 2.044278 2.415126 2.128510 2.320734 2.043407 2.081721 2.252293 2.169716 1.944301 1.998093 1.941072 2.079407 1.976170 2.008197 2.022728 1.784606 2.004215 2.067524 2.222113 2.120067 1.920245 2.221406 2.321165 2.156074 2.179010 2.167115 2.158251 2.185669 2.273699 2.263056 2.239388 2.244085 2.344327 2.557056 2.474453 2.308520 2.366294 2.544097 2.279813 2.826130 2.706381 2.805306 2.710988 2.647311 2.595760 2.761183 2.583489 2.760969 2.727354 2.733715 2.796711 2.719162 2.767424 2.691310 2.937004 2.932197 2.845770 2.926616 2.998360 3.024865 3.132510 2.885209 3.210217 2.881968 3.191922 2.856066 3.142583 3.138432 3.205363 3.247841 3.090031 3.136316 3.283644 3.138707 3.348152 3.293121 3.529812 3.380222 3.668066 3.699922 3.228829 3.765429 3.633523 3.335246 3.393125 4.058458 3.939969 4.003695 3.940385 3.841176 4.052960 3.510251 4.036014 4.192949 4.226386 3.512415 4.411567 4.419586 4.491624 4.282630 4.272830 4.137009 4.294698 4.230221 4.585432 4.348685 4.245643 5.362012 4.941891 4.571803 5.785805 5.612189 4.669522 4.582084 4.469972 5.905568 6.006182 4.724129 5.278879 4.478095 5.874141 4.824693 6.157353 4.724938 6.172495 4.796393 6.098671 6.230325 5.107652 6.121105 6.338818 6.401551 5.219685 5.848718 6.361558 5.614676 6.480762 5.633537 6.553180 6.235317 7.107707 6.949672 6.812000 6.649924 6.493333 6.859815 6.937667 6.712956 6.682558 6.931180 6.993004 7.327864 6.877639 6.914980 6.814124 6.127835 6.444486 7.081788 6.658843 7.290991 6.985433 6.800702 7.455633 7.503442 8.913606 8.917338 7.988963 7.837260 7.799655 7.843758 7.580724 8.144775 8.438821 7.862779 8.670886 7.883887 7.927860 9.552282 9.545464 60.127129 60.153205 60.253300 60.249044 60.311510 60.318808 60.352561 60.353930 60.353467 60.386621 60.385837 60.384687 60.404282 60.411464 60.408069 60.424279 89.005623 89.013903 beta 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 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16.074 -7.823 -7.203 15.026 7 C 13 0.0 0.0 1.0 0.601 0.7992 0.0 0.7992 -0.601 0.0 -0.3357 0.1609 0.1748 -45.046 21.593 23.453 -16.073 7.705 8.369 -15.026 7.203 7.823 8 C 13 -0.4527 0.8916 0.0 0.8916 0.4527 0.0 0.0 0.0 1.0 -0.0482 -0.0364 0.0846 -6.466 -4.881 11.347 -2.307 -1.742 4.049 -2.157 -1.628 3.785 9 C 13 0.0 0.0 1.0 -0.6556 0.7551 0.0 0.7551 0.6556 0.0 -0.1714 0.0684 0.103 -22.998 9.176 13.822 -8.206 3.274 4.932 -7.671 3.061 4.611 10 C 13 0.0 0.0 1.0 0.8918 0.4525 0.0 -0.4525 0.8918 0.0 -0.0844 0.0363 0.0481 -11.32 4.868 6.452 -4.039 1.737 2.302 -3.776 1.624 2.152 11 C 13 0.755 0.6557 0.0 -0.6557 0.755 0.0 0.0 0.0 1.0 -0.103 -0.0684 0.1713 -13.82 -9.173 22.993 -4.931 -3.273 8.204 -4.61 -3.06 7.67 12 C 13 0.2204 0.9754 0.0 0.9754 -0.2204 0.0 0.0 0.0 1.0 -0.0517 -0.047 0.0987 -6.937 -6.305 13.242 -2.475 -2.25 4.725 -2.314 -2.103 4.417 13 C 13 0.0 0.0 1.0 -0.5468 0.8373 0.0 0.8373 0.5468 0.0 -0.0969 0.0454 0.0514 -12.998 6.094 6.903 -4.638 2.175 2.463 -4.336 2.033 2.303 14 C 13 0.838 0.5457 0.0 -0.5457 0.838 0.0 0.0 0.0 1.0 -0.0514 -0.0454 0.0967 -6.895 -6.086 12.982 -2.46 -2.172 4.632 -2.3 -2.03 4.33 15 C 13 0.0 0.0 1.0 0.9755 -0.2198 0.0 0.2198 0.9755 0.0 -0.0985 0.0469 0.0516 -13.213 6.29 6.923 -4.715 2.244 2.47 -4.407 2.098 2.309 16 C 13 0.8756 0.483 0.0 -0.483 0.8756 0.0 0.0 0.0 1.0 -0.3807 -0.3713 0.752 -51.092 -49.823 100.915 -18.231 -17.778 36.009 -17.042 -16.619 33.661 17 C 13 0.0 0.0 1.0 -0.4827 0.8758 0.0 0.8758 0.4827 0.0 -0.7523 0.3714 0.3809 -100.946 49.839 51.107 -36.02 17.784 18.236 -33.672 16.625 17.047 18 C 13 0.0 0.0 1.0 0.8547 0.5191 0.0 -0.5191 0.8547 0.0 -0.0032 -0.0021 0.0053 -1.725 -1.107 2.832 -0.615 -0.395 1.01 -0.575 -0.369 0.945 19 H 1 -0.5203 0.854 0.0 0.854 0.5203 0.0 0.0 0.0 1.0 -0.0053 0.0021 0.0032 -2.826 1.101 1.726 -1.009 0.393 0.616 -0.943 0.367 0.576 20 H 1 0.7971 -0.6039 0.0 0.0 0.0 1.0 0.6039 0.7971 0.0 -0.0047 -0.0012 0.006 -2.534 -0.661 3.195 -0.904 -0.236 1.14 -0.845 -0.221 1.066 21 H 1 0.6034 0.7975 0.0 0.0 0.0 1.0 0.7975 -0.6034 0.0 -0.006 0.0012 0.0047 -3.19 0.661 2.529 -1.138 0.236 0.903 -1.064 0.22 0.844 22 H 1 -0.5055 0.8628 0.0 0.0 0.0 1.0 0.8628 0.5055 0.0 -0.0075 4.0E-4 0.0071 -4.006 0.199 3.807 -1.429 0.071 1.358 -1.336 0.066 1.27 23 H 1 0.8631 0.5051 0.0 0.0 0.0 1.0 -0.5051 0.8631 0.0 -0.0071 -4.0E-4 0.0075 -3.801 -0.199 4.0 -1.356 -0.071 1.427 -1.268 -0.066 1.334 24 H 1 0.4204 0.9073 0.0 0.0 0.0 1.0 0.9073 -0.4204 0.0 -0.0469 -0.0035 0.0504 -25.02 -1.865 26.885 -8.928 -0.665 9.593 -8.346 -0.622 8.968 25 H 1 0.9964 0.0851 0.0 0.0 0.0 1.0 -0.0851 0.9964 0.0 -0.0471 -0.0033 0.0505 -25.138 -1.785 26.923 -8.97 -0.637 9.607 -8.385 -0.596 8.981 26 H 1 0.9072 -0.4207 0.0 0.0 0.0 1.0 0.4207 0.9072 0.0 -0.0504 0.0035 0.0469 -26.893 1.865 25.028 -9.596 0.665 8.931 -8.971 0.622 8.349 27 H 1 PT151.500S 2022-09-21T12:25:20.000 -10.25807 -10.25193 -10.25069 -10.25038 -10.24744 -10.24612 -10.24462 -10.24282 -10.24193 -10.24078 -10.23941 -10.23885 -10.22862 -1.01830 -0.97211 -0.89140 -0.88567 -0.82555 -0.81990 -0.79072 -0.76261 -0.72677 -0.71166 -0.69780 -0.65343 -0.62514 -0.62343 -0.57375 -0.56807 -0.53732 -0.52420 -0.51935 -0.48303 -0.47845 -0.47377 -0.46472 -0.45690 -0.45314 -0.43005 -0.42614 -0.41493 -0.40920 -0.39789 -0.38688 -0.37700 -0.37185 -0.36314 -0.35473 -0.32320 -0.32163 -0.30692 -0.27696 -0.26936 -0.23501 -0.20006 -0.11900 -0.08952 -0.00398 0.01101 0.02513 0.05268 0.05752 0.05997 0.08137 0.08598 0.10351 0.11001 0.12286 0.12784 0.13399 0.13578 0.14013 0.17582 0.18679 0.18990 0.21006 0.22075 0.23213 0.23656 0.25135 0.25993 0.26816 0.29390 0.29549 0.29796 0.30295 0.30770 0.32892 0.35467 0.36141 0.37353 0.37397 0.37851 0.38109 0.38674 0.39178 0.39205 0.40655 0.41683 0.41844 0.42754 0.42951 0.43679 0.44545 0.44594 0.44838 0.45544 0.45702 0.46533 0.46746 0.48429 0.48694 0.50600 0.51363 0.52238 0.52503 0.53346 0.54641 0.54776 0.57938 0.58672 0.59219 0.60167 0.60633 0.61515 0.61599 0.62619 0.62938 0.63499 0.63813 0.64226 0.65479 0.65567 0.67448 0.68678 0.69991 0.70860 0.71596 0.72214 0.74663 0.74754 0.75347 0.75663 0.77842 0.79081 0.79740 0.80269 0.80485 0.81839 0.82314 0.82797 0.83175 0.84086 0.87065 0.87435 0.90544 0.90966 0.91680 0.94957 0.95112 0.96232 0.96503 0.98514 0.98759 1.01218 1.02702 1.04577 1.05934 1.05972 1.08464 1.09789 1.10966 1.10975 1.12291 1.12465 1.15476 1.16090 1.16440 1.18174 1.19306 1.20450 1.21483 1.22891 1.24348 1.25592 1.26584 1.28692 1.29951 1.30889 1.32266 1.33156 1.35250 1.39818 1.41034 1.44031 1.45146 1.46438 1.49799 1.50774 1.50776 1.52419 1.56727 1.58138 1.58226 1.58961 1.59553 1.60227 1.61361 1.62349 1.64000 1.67679 1.72119 1.73532 1.74199 1.75300 1.77734 1.77857 1.78136 1.80191 1.80552 1.85418 1.86431 1.87474 1.87843 1.90453 1.90661 1.92458 1.93086 1.95101 1.95934 1.97997 1.98364 1.98549 2.01554 2.02804 2.03920 2.05047 2.08203 2.09164 2.14749 2.17050 2.19197 2.20805 2.25799 2.28633 2.29072 2.29827 2.33041 2.33790 2.33936 2.34751 2.36222 2.37545 2.40069 2.41237 2.42984 2.45645 2.48066 2.48906 2.51907 2.51925 2.58231 2.59422 2.59921 2.62926 2.64335 2.67429 2.67491 2.69664 2.70040 2.72410 2.72512 2.74607 2.78727 2.79442 2.80516 2.80594 2.82368 2.83791 2.84861 2.86278 2.91065 2.92644 2.98033 2.98921 2.99839 3.01133 3.04720 3.06558 3.08549 3.08707 3.16514 3.19064 3.20743 3.23892 3.27235 3.28758 3.29101 3.29743 3.30850 3.31316 3.33930 3.34058 3.37229 3.38809 3.39527 3.41259 3.41466 3.45898 3.51504 3.55798 3.58992 3.61167 3.61547 3.80625 3.85413 3.87814 3.89435 3.90166 3.91730 4.01075 4.14861 4.16597 4.25117 4.46694 4.52434 4.56020 4.79673 4.80816 5.20276 5.22749 23.37053 23.42680 23.73668 23.74199 23.87591 23.88799 23.99984 24.01830 24.05288 24.05756 24.15044 24.15102 24.19547 24.19644 24.25025 24.26392 35.72281 35.80364 -14.39362 -14.39025 -10.26296 -10.26280 -10.25981 -10.25808 -10.25193 -10.25069 -10.25039 -10.24743 -10.24613 -10.24461 -10.24280 -10.24194 -10.24078 -10.23941 -10.23884 -10.22863 -1.01830 -0.97211 -0.89140 -0.88567 -0.82554 -0.81990 -0.79073 -0.76261 -0.72676 -0.71165 -0.69781 -0.65343 -0.62514 -0.62343 -0.57375 -0.56807 -0.53732 -0.52420 -0.51935 -0.48303 -0.47845 -0.47377 -0.46471 -0.45688 -0.45315 -0.43005 -0.42615 -0.41493 -0.40920 -0.39789 -0.38688 -0.37700 -0.37184 -0.36314 -0.35473 -0.32320 -0.32163 -0.30692 -0.27697 -0.26936 -0.23501 -0.20005 -0.11901 -0.08953 -0.00398 0.01101 0.02513 0.05268 0.05752 0.05997 0.08137 0.08599 0.10352 0.11001 0.12286 0.12784 0.13400 0.13577 0.14013 0.17582 0.18679 0.18990 0.21006 0.22075 0.23213 0.23656 0.25135 0.25993 0.26815 0.29390 0.29548 0.29796 0.30295 0.30771 0.32893 0.35466 0.36141 0.37352 0.37399 0.37851 0.38110 0.38671 0.39178 0.39208 0.40655 0.41683 0.41844 0.42754 0.42951 0.43678 0.44545 0.44593 0.44839 0.45543 0.45702 0.46533 0.46746 0.48429 0.48694 0.50599 0.51363 0.52238 0.52503 0.53346 0.54641 0.54775 0.57938 0.58672 0.59219 0.60168 0.60633 0.61515 0.61599 0.62619 0.62938 0.63499 0.63812 0.64226 0.65479 0.65567 0.67448 0.68677 0.69992 0.70859 0.71596 0.72214 0.74664 0.74753 0.75348 0.75663 0.77842 0.79080 0.79741 0.80268 0.80486 0.81838 0.82314 0.82798 0.83175 0.84087 0.87065 0.87435 0.90545 0.90965 0.91680 0.94958 0.95111 0.96232 0.96503 0.98514 0.98759 1.01218 1.02702 1.04576 1.05934 1.05973 1.08464 1.09789 1.10966 1.10975 1.12292 1.12465 1.15476 1.16090 1.16440 1.18174 1.19306 1.20450 1.21485 1.22890 1.24348 1.25592 1.26584 1.28692 1.29951 1.30889 1.32266 1.33155 1.35250 1.39818 1.41034 1.44031 1.45146 1.46438 1.49799 1.50775 1.50775 1.52420 1.56726 1.58137 1.58227 1.58961 1.59554 1.60231 1.61357 1.62350 1.64001 1.67680 1.72117 1.73533 1.74199 1.75300 1.77733 1.77857 1.78136 1.80191 1.80551 1.85418 1.86431 1.87476 1.87841 1.90453 1.90662 1.92458 1.93086 1.95101 1.95934 1.97996 1.98365 1.98549 2.01554 2.02804 2.03917 2.05050 2.08203 2.09164 2.14749 2.17050 2.19197 2.20805 2.25799 2.28635 2.29070 2.29828 2.33041 2.33800 2.33927 2.34750 2.36221 2.37545 2.40069 2.41237 2.42985 2.45645 2.48067 2.48906 2.51908 2.51925 2.58231 2.59422 2.59921 2.62925 2.64336 2.67428 2.67490 2.69665 2.70040 2.72411 2.72512 2.74606 2.78727 2.79441 2.80516 2.80595 2.82368 2.83792 2.84862 2.86278 2.91065 2.92644 2.98033 2.98921 2.99839 3.01134 3.04720 3.06558 3.08549 3.08707 3.16514 3.19064 3.20743 3.23891 3.27234 3.28759 3.29101 3.29743 3.30847 3.31318 3.33936 3.34052 3.37229 3.38809 3.39527 3.41260 3.41466 3.45898 3.51504 3.55798 3.58992 3.61168 3.61547 3.80625 3.85413 3.87817 3.89432 3.90166 3.91730 4.01075 4.14860 4.16597 4.25117 4.46694 4.52434 4.56020 4.79674 4.80816 5.20275 5.22750 23.37053 23.42681 23.73669 23.74197 23.87591 23.88799 23.99982 24.01832 24.05290 24.05755 24.15040 24.15106 24.19541 24.19649 24.25025 24.26393 35.72281 35.80364 0.0001 0.0003 0.0000 0.0003 -91.4958 -79.1067 -108.9436 -8.9111 0.0000 0.0000 1.6862 14.0753 -15.7615 -8.9111 0.0000 0.0000 -200.7949 3.2126 -0.0001 -57.6348 -11.8057 -0.0001 -79.6980 1.4683 -0.0001 0.0000 -1668.5087 -4273.1526 -118.9600 382.1783 -0.0001 425.8778 0.0000 0.0000 0.0000 -1028.4292 -369.3040 -965.1337 0.0000 -0.0001 194.8388 GINC-G2NODEN19 G2RSANTIAGO 2022-09-21T00:00:00.000 0 prusses 0 1 Version=ES64L-G09RevD.01 HF=-724.405957 S2=1.054433 S2-1=0. S2A=0.751782 RMSD=8.473e-10 Dipole=0.0000433,0.0001298,-0.0000015 Quadrupole=1.2536849,10.4646335,-11.7183185,-6.6251689,-0.0000021,0. PG=C01 [X(C16H10N2)] 0 -0.000249 -0.094153 0.000001 0 1.463601 0.067285 0.000001 0 -0.513304 1.253148 0. 0 1.85682 1.308782 0.000001 0 -0.393668 -1.335537 0.000001 0 1.97659 -1.280003 0. 0 0.673358 2.054378 0. 0 0.789937 -2.081258 0. 0 -1.764613 1.830703 0. 0 0.601981 3.471527 0. 0 3.227706 -1.857981 0. 0 0.861122 -3.498305 0. 0 -0.7242 4.025312 0. 0 -1.851012 3.241226 0. 0 3.314018 -3.268548 0. 0 2.187161 -4.052476 0. 0 1.736823 4.269687 0. 0 -0.273921 -4.296303 0. 0 -0.822492 5.107104 -0.000001 0 2.284984 -5.134307 -0.000001 0 -2.828657 3.712711 -0.000001 0 4.291937 -3.73943 -0.000001 0 -2.660874 1.219428 0. 0 4.124215 -1.247052 0. 0 2.722192 3.821392 0. 0 1.658473 5.35102 0. 0 -1.259151 -3.84771 0. 0 -0.195743 -5.377644 0.