Gaussian 16 28-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 164 164 312 312 1433 (6D, 7F) 6-31G(d) RCAM-B3LYP TD-FC 6-31G(d) SP # CAM-B3LYP/6-31g* TD(NStates=64) SCRF=(Solvent=Acetonitrile) 1090.7266000000013 0 1 AuxInfo=1/0/N:1,81,77,32,62,47,78,33,63,48,76,31,61,46,16,28,69,73,39,43,54,58,19,25,70,72,40,42,55,57,79,34,64,49,10,67,37,52,4,13,68,38,53,22,71,41,56,7,66,36,51,75,30,60,45,80,35,65,50,29,74,44,59,26,2,20,8,14,23,5,17,11,3,89,87,86,88,27,9,21,15,6,24,12,18/E:(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,73.1,78.1,79.1,80.1,81.1,82.1,83.1,84.1,85.1/rA:164CNO1C3NO1CNO1CNO1C3NO1C3NO1C3NO1C3NO1C3NO1C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CHHHHOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;;s2;;;s7;;;s10;;;s13;;;s16;;;s19;;;s22;;;s13s25;s5s6s7;s5;s30;s31;s32;s5s33;s8s9s30;s8;s36;s37;s38;s39;s40;s41;s38s42;s11s12s36;s11;s45;s46;s47;s11s48;s14s15s45;s14;s51;s52;s53;s54;s55;s56;s53s57;s17s18s51;s17;s60;s61;s62;s17s63;s20s21s60;s20;s66;s67;s68;s69;s70;s71;s68s72;s23s24s66;s23;s75;s76;s77;s23s78;s26s27s75;s26;;;;;s41s82;s71s83;s56s84;s22s85;s1;s1;s1;s2;s7;s10;s10;s16;s19;s25;s28;s30;s31;s31;s32;s32;s33;s33;s34;s34;s8;s36;s37;s37;s39;s40;s42;s43;s45;s46;s46;s47;s47;s48;s48;s49;s49;s14;s51;s52;s52;s54;s55;s57;s58;s60;s61;s61;s62;s62;s63;s63;s64;s64;s20;s66;s67;s67;s69;s70;s72;s73;s75;s76;s76;s77;s77;s78;s78;s79;s79;s26;s81;s81;s81;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/59153/iciq75761.dCtHjTa99v/Gau-2196153.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/59153/iciq75761.dCtHjTa99v/" nosave # CAM-B3LYP/6-31g* TD(NStates=64) SCRF=(Solvent=Acetonitrile) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=9,25=1,30=1,70=2201,72=2,74=-40/1,2,3,8 4//1 5/5=2,38=5,53=2/2 8/6=1,10=2,108=64/1 9/41=64,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 PHE_pp-mPIP_low_028.pdb Stoichiometry C63H79N9O13 Framework group C1[X(C63H79N9O13)] Deg. of freedom 486 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1433 A 1433 A 2696 1433 15783.9246490979 164 1.00e+00 60 T 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 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1090.7266000000013 AuxInfo=1/0/N:1,81,77,32,62,47,78,33,63,48,76,31,61,46,16,28,69,73,39,43,54,58,19,25,70,72,40,42,55,57,79,34,64,49,10,67,37,52,4,13,68,38,53,22,71,41,56,7,66,36,51,75,30,60,45,80,35,65,50,29,74,44,59,26,2,20,8,14,23,5,17,11,3,89,87,86,88,27,9,21,15,6,24,12,18/E:(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,73.1,78.1,79.1,80.1,81.1,82.1,83.1,84.1,85.1/rA:164CNO1C3NO1CNO1CNO1C3NO1C3NO1C3NO1C3NO1C3NO1C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CHHHHOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;;s2;;;s7;;;s10;;;s13;;;s16;;;s19;;;s22;;;s13s25;s5s6s7;s5;s30;s31;s32;s5s33;s8s9s30;s8;s36;s37;s38;s39;s40;s41;s38s42;s11s12s36;s11;s45;s46;s47;s11s48;s14s15s45;s14;s51;s52;s53;s54;s55;s56;s53s57;s17s18s51;s17;s60;s61;s62;s17s63;s20s21s60;s20;s66;s67;s68;s69;s70;s71;s68s72;s23s24s66;s23;s75;s76;s77;s23s78;s26s27s75;s26;;;;;s41s82;s71s83;s56s84;s22s85;s1;s1;s1;s2;s7;s10;s10;s16;s19;s25;s28;s30;s31;s31;s32;s32;s33;s33;s34;s34;s8;s36;s37;s37;s39;s40;s42;s43;s45;s46;s46;s47;s47;s48;s48;s49;s49;s14;s51;s52;s52;s54;s55;s57;s58;s60;s61;s61;s62;s62;s63;s63;s64;s64;s20;s66;s67;s67;s69;s70;s72;s73;s75;s76;s76;s77;s77;s78;s78;s79;s79;s26;s81;s81;s81;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0295330 0.0113432 0.0097192 13 -3917.23921671 1 Singlet-A 5.3487 231.80 0.0225 0.000 300 320 0.21050 301 320 -0.18714 312 314 0.44946 312 316 -0.40593 -3917.04265658 2 Singlet-A 5.3722 230.79 0.0186 0.000 298 319 0.13858 302 319 -0.11363 303 319 0.22184 311 313 0.56819 311 315 0.16486 3 Singlet-A 5.4406 227.89 0.0124 0.000 300 318 0.17231 301 318 0.24048 302 318 0.10212 310 313 -0.17985 310 314 -0.30622 310 315 0.35788 310 316 -0.26983 4 Singlet-A 5.4640 226.91 0.0102 0.000 299 317 0.35577 309 314 0.22956 309 315 0.41897 309 316 0.32702 5 Singlet-A 5.5512 223.35 0.0052 0.000 292 321 0.11588 292 323 -0.10687 296 321 0.25517 296 323 -0.14156 296 325 0.11901 296 327 0.14887 298 321 0.11437 298 323 -0.13296 302 323 0.10122 304 324 0.12294 306 321 -0.10894 6 Singlet-A 5.5519 223.32 0.0034 0.000 292 324 -0.10233 293 323 -0.12173 293 324 -0.16749 293 328 0.10178 295 323 0.10085 295 324 0.13542 295 328 -0.11411 297 324 -0.11937 298 324 -0.11472 302 324 0.13001 303 324 0.11977 304 323 0.19362 304 324 0.24785 304 328 -0.13869 7 Singlet-A 5.5560 223.15 0.0056 0.000 294 321 -0.13771 294 322 0.12961 294 323 -0.10802 294 325 0.12182 294 326 0.10947 296 323 -0.11474 296 325 0.11492 297 321 -0.13223 297 322 0.13922 297 323 -0.15414 297 325 0.15423 302 321 -0.12309 302 322 0.10501 303 321 -0.12534 303 322 0.11022 8 Singlet-A 5.5599 223.00 0.0078 0.000 293 322 0.13663 296 322 0.20028 296 324 -0.15631 296 326 0.14137 297 322 -0.17417 297 324 0.12250 297 326 -0.11638 297 327 -0.10106 304 322 -0.18221 307 322 -0.11943 9 Singlet-A 5.7138 216.99 0.0007 0.000 289 322 -0.16241 289 324 0.11210 289 326 0.18261 289 327 0.13689 293 322 0.11393 306 322 -0.10724 306 326 0.11444 307 322 0.19540 307 323 0.10069 307 324 -0.11713 307 325 0.10630 307 326 -0.21073 307 327 -0.17173 10 Singlet-A 5.7193 216.78 0.0007 0.000 288 323 -0.14552 288 325 -0.16320 288 327 -0.14657 291 327 -0.10430 305 323 0.16569 305 325 0.18184 305 327 0.13041 306 321 0.13633 306 327 -0.17014 307 323 -0.10704 307 325 -0.11730 307 327 -0.12285 11 Singlet-A 5.7208 216.73 0.0010 0.000 287 321 -0.10635 287 322 0.12136 287 323 -0.12254 287 325 -0.13034 287 326 -0.13661 305 321 0.17458 305 322 -0.11295 305 326 0.16022 305 327 -0.13856 306 321 0.11064 306 322 -0.13667 306 323 0.13831 306 325 0.16635 306 326 0.13851 12 Singlet-A 5.7875 214.23 0.0009 0.000 290 329 0.19391 294 329 -0.26186 303 329 0.20032 308 329 -0.51019 13 Singlet-A 5.8210 212.99 0.0006 0.000 293 328 0.10398 295 323 0.16551 295 324 0.32365 295 327 0.11049 295 328 0.48598 304 328 -0.12638 14 Singlet-A 6.0964 203.37 0.1352 0.000 300 314 -0.14583 300 316 0.14096 301 314 0.13988 301 316 -0.11661 311 319 -0.13513 312 320 0.57394 312 322 0.10288 15 Singlet-A 6.1019 203.19 0.2124 0.000 298 313 -0.12661 302 313 0.10893 303 313 -0.20746 311 319 0.55239 311 321 0.17369 312 320 0.13602 16 Singlet-A 6.1326 202.17 0.0862 0.000 300 314 0.10110 301 314 0.10957 301 315 -0.14056 301 316 0.11846 310 318 0.56208 310 319 -0.10321 17 Singlet-A 6.1518 201.54 0.0967 0.000 299 314 -0.12473 299 315 -0.22312 299 316 -0.17838 309 317 0.60116 18 Singlet-A 6.6451 186.58 0.3051 0.000 308 313 -0.21793 308 319 -0.14820 308 321 0.29224 308 322 -0.27806 308 323 0.24502 308 325 -0.19400 308 326 -0.14207 19 Singlet-A 6.6791 185.63 0.3379 0.000 305 314 0.14459 305 322 -0.15245 305 323 -0.14040 305 324 0.19690 305 326 -0.12487 306 315 -0.10174 306 321 0.23437 306 323 -0.13062 306 327 0.12948 307 316 0.10348 307 321 0.12631 307 322 0.16519 20 Singlet-A 6.6990 185.08 0.1268 0.000 305 315 -0.10983 305 316 0.10201 305 318 -0.10839 305 321 0.22614 305 322 0.14272 305 323 -0.11837 305 327 0.12380 306 314 0.14876 306 321 0.13383 306 323 -0.11003 306 324 0.21086 307 322 -0.18178 307 323 -0.14185 21 Singlet-A 6.7183 184.55 0.2110 0.000 305 316 0.10625 305 322 0.15587 306 322 -0.14921 306 323 -0.16419 306 324 -0.12253 307 314 0.13201 307 315 0.14864 307 323 0.18092 307 324 0.33853 307 328 -0.13234 22 Singlet-A 6.9264 179.00 0.3208 0.000 300 320 0.12419 301 314 0.10642 301 320 -0.11067 312 314 -0.14208 312 316 0.11630 312 320 -0.19958 312 321 0.15526 312 322 0.33054 312 324 -0.20847 312 326 0.13152 312 327 0.10983 23 Singlet-A 6.9309 178.89 0.6065 0.000 298 313 0.15318 302 313 -0.14021 303 313 0.27292 308 313 0.26138 308 322 -0.10831 308 323 0.10256 311 313 0.11422 311 319 0.28318 24 Singlet-A 6.9489 178.42 0.8907 0.000 300 315 0.13129 300 316 -0.15138 301 314 -0.20670 301 315 0.16052 305 316 -0.13228 306 314 -0.11349 306 315 0.13557 310 318 0.27432 312 322 0.10525 25 Singlet-A 6.9586 178.17 0.3854 0.000 299 314 0.11485 299 315 0.23478 299 316 0.15551 299 317 0.14417 300 314 -0.13736 301 316 -0.14676 306 316 -0.14229 307 314 0.11904 307 315 0.15080 307 324 -0.11941 309 317 0.21588 310 318 0.11384 312 322 -0.10543 26 Singlet-A 6.9702 177.88 0.1609 0.000 299 315 0.13424 299 316 0.12270 299 317 0.11437 300 314 0.15848 300 316 -0.13828 301 314 -0.13663 301 316 0.12381 305 314 0.15556 307 316 0.17115 309 317 0.14576 312 320 0.15542 312 321 0.11218 312 322 0.20481 27 Singlet-A 6.9827 177.56 0.3099 0.000 303 313 0.13769 303 319 0.14406 308 313 0.17354 308 319 0.10233 311 313 -0.17972 311 321 0.29053 311 322 -0.24031 311 323 0.21046 311 325 -0.15788 311 326 -0.10670 28 Singlet-A 7.0189 176.64 0.3036 0.000 300 318 0.15557 301 318 0.21865 302 318 0.10420 305 318 0.14042 306 318 0.15286 310 314 0.15821 310 315 -0.17008 310 316 0.11563 310 321 0.23996 310 323 -0.17292 29 Singlet-A 7.0279 176.42 0.3545 0.000 299 315 -0.10716 299 317 0.36450 305 317 0.10665 306 317 -0.16156 307 317 0.25494 309 314 -0.12664 309 315 -0.23473 309 316 -0.18007 309 317 -0.13214 30 Singlet-A 7.0438 176.02 0.0438 0.000 290 321 0.11295 291 321 -0.12791 291 322 -0.11852 292 323 -0.12896 293 324 -0.11846 301 318 -0.13725 303 319 0.11950 304 324 -0.14244 306 318 -0.11888 31 Singlet-A 7.0607 175.60 0.0649 0.000 290 321 0.10864 291 322 0.10591 293 324 0.17903 303 319 0.18224 304 324 0.16464 308 319 0.13790 311 313 -0.11811 32 Singlet-A 7.0786 175.15 0.2022 0.000 291 323 -0.10339 292 324 -0.12596 293 323 -0.10671 293 324 -0.11410 303 319 0.20240 304 323 -0.10899 304 324 -0.10125 308 319 0.16877 310 321 -0.10722 311 313 -0.13031 311 321 -0.15735 311 322 0.12265 33 Singlet-A 7.0880 174.92 0.3801 0.000 300 320 0.28398 301 320 -0.25890 305 320 0.18173 306 320 -0.10444 307 320 -0.16669 312 314 -0.17492 312 316 0.15309 312 322 -0.17724 34 Singlet-A 7.1095 174.39 0.0177 0.000 290 321 -0.11524 290 322 0.11596 290 323 -0.10414 294 321 -0.12750 294 322 0.12185 302 319 -0.10043 303 319 0.11856 303 321 0.12471 304 322 0.11393 308 319 0.12865 308 321 0.10888 311 321 -0.13871 311 322 0.14915 311 323 -0.13526 311 325 0.11082 35 Singlet-A 7.1185 174.17 0.0208 0.000 291 322 0.11448 291 324 -0.11364 292 324 -0.12537 293 322 -0.13751 304 322 -0.14519 304 323 -0.11899 307 322 -0.11227 310 321 0.21000 310 323 -0.15148 36 Singlet-A 7.1462 173.50 0.0990 0.000 292 321 -0.10794 301 318 -0.11240 304 321 0.12565 305 318 -0.11310 308 313 -0.10179 310 321 0.27343 310 323 -0.21064 310 324 0.11500 310 325 0.13206 310 327 0.10255 37 Singlet-A 7.1810 172.66 0.1157 0.000 294 313 -0.12400 297 313 0.17151 298 313 -0.19259 302 313 0.16373 303 313 -0.23011 308 313 0.45008 308 315 0.12861 311 319 -0.11598 38 Singlet-A 7.2183 171.76 0.1104 0.000 299 314 0.16865 299 315 0.29940 299 316 0.22984 305 315 -0.10122 306 315 0.16601 306 316 0.13022 307 314 -0.17912 307 315 -0.27609 307 316 -0.19107 309 317 0.12128 39 Singlet-A 7.2267 171.56 0.0338 0.000 307 317 0.13133 309 320 -0.10779 309 322 0.20221 309 323 0.31358 309 324 0.43643 309 328 -0.19037 40 Singlet-A 7.2392 171.27 0.0998 0.000 298 314 0.10687 300 314 0.15963 300 316 -0.21602 301 314 -0.21083 305 314 -0.17869 305 316 0.22592 306 314 0.21654 307 314 0.22393 307 316 -0.17154 41 Singlet-A 7.2423 171.19 0.0668 0.000 300 314 -0.19886 300 315 0.13518 301 315 0.18434 301 316 -0.18314 305 314 0.21801 305 315 -0.15005 306 313 0.13682 306 314 0.12992 306 315 -0.21549 306 316 0.19995 306 321 -0.11188 307 316 0.10719 42 Singlet-A 7.3203 169.37 0.0447 0.000 289 317 0.11484 299 317 -0.34849 305 317 0.14558 306 317 -0.23101 307 317 0.37353 43 Singlet-A 7.3386 168.95 0.0098 0.000 287 327 0.10200 289 322 -0.10201 289 326 0.12918 299 317 0.11131 305 323 -0.17932 305 324 0.12313 306 315 0.11690 306 322 0.20831 306 326 -0.14482 307 316 -0.12409 307 317 -0.13048 307 321 -0.11589 307 324 0.11179 44 Singlet-A 7.3396 168.92 0.0057 0.000 287 322 0.10814 287 326 -0.12572 289 326 -0.11928 289 327 -0.10122 299 317 -0.11136 305 322 0.14308 305 326 -0.11493 306 316 -0.10628 306 321 -0.11623 306 323 -0.16721 306 324 0.13244 306 327 0.11300 307 317 0.13064 307 322 0.16193 307 324 -0.11902 45 Singlet-A 7.3535 168.61 0.0026 0.000 287 323 -0.10356 288 321 -0.10452 288 323 0.13086 288 325 0.14853 288 327 0.18587 305 316 -0.11420 305 321 -0.12675 305 323 0.14268 305 327 0.16816 306 323 -0.12714 307 323 -0.18572 307 324 0.13898 307 325 -0.10625 46 Singlet-A 7.3874 167.83 0.0185 0.000 287 318 0.10086 300 318 -0.21631 301 318 -0.26484 305 318 0.27068 306 318 0.38495 307 318 0.12255 308 319 -0.14427 47 Singlet-A 7.3882 167.81 0.0587 0.000 294 319 -0.11780 297 319 0.15897 298 319 -0.15688 302 319 0.14007 303 319 -0.14676 306 318 0.11967 308 319 0.50605 308 321 0.16667 48 Singlet-A 7.4767 165.83 0.0350 0.000 298 320 0.14286 300 320 0.21807 301 320 -0.16465 305 320 -0.31502 305 322 -0.10095 306 320 0.19284 307 320 0.31928 49 Singlet-A 7.4805 165.74 0.0064 0.000 294 325 -0.10413 296 327 -0.10257 297 326 0.13958 302 325 0.15637 302 326 0.11410 303 325 0.10505 304 325 -0.12930 305 325 -0.10667 308 321 0.11548 308 325 0.16304 308 326 0.16769 308 327 -0.10056 50 Singlet-A 7.4895 165.54 0.0012 0.000 291 327 -0.10985 296 327 -0.14786 297 325 -0.10102 298 325 -0.10961 304 325 -0.10807 304 326 0.18335 306 325 0.15386 307 326 0.14778 307 327 0.18007 51 Singlet-A 7.5077 165.14 0.0559 0.000 296 323 -0.11032 296 325 -0.14466 296 326 0.10035 298 327 -0.10751 298 329 -0.13441 302 329 -0.12415 304 327 -0.17850 305 321 -0.10928 306 325 0.16654 306 327 0.11070 307 325 0.13842 307 326 -0.14132 52 Singlet-A 7.5246 164.77 0.1920 0.000 297 326 0.10833 297 329 0.17593 298 327 0.10654 298 329 -0.30305 300 329 0.14634 302 329 -0.31615 303 329 0.14083 308 325 0.10021 308 329 0.14840 53 Singlet-A 7.5578 164.05 0.0671 0.000 292 328 0.10094 293 328 0.13510 295 328 0.10308 302 328 0.11347 303 328 0.10744 304 315 0.17995 304 316 0.14969 304 328 0.28527 306 328 0.10370 307 328 -0.13033 54 Singlet-A 7.5603 163.99 0.0038 0.000 294 313 0.16849 296 313 0.14990 297 313 0.29358 300 313 -0.12423 302 313 0.25657 303 313 0.25821 304 313 -0.17121 305 313 -0.20044 306 313 -0.18738 55 Singlet-A 7.5718 163.74 0.0228 0.000 293 328 0.10063 295 317 0.10090 297 317 -0.13166 298 317 -0.11554 302 317 0.13281 303 317 0.12344 304 314 -0.13455 304 315 -0.20061 304 316 -0.12101 304 317 0.28034 304 328 0.17444 307 328 -0.10447 56 Singlet-A 7.5850 163.46 0.0017 0.000 296 314 -0.15658 296 316 0.19172 297 314 0.13940 297 316 -0.16743 297 317 -0.12182 298 317 -0.10516 302 317 0.11864 303 317 0.11007 304 314 0.25579 304 315 0.12484 304 317 0.24714 306 314 -0.11961 307 314 0.12575 307 316 -0.10587 57 Singlet-A 7.5870 163.42 0.0104 0.000 286 317 0.11486 296 314 0.17237 297 314 -0.16243 297 317 -0.11335 302 317 0.11664 303 317 0.10844 304 315 0.14403 304 316 0.25874 304 317 0.24726 307 316 0.10727 58 Singlet-A 7.5899 163.35 0.0013 0.000 296 313 -0.12039 296 314 -0.19673 296 315 0.21945 296 316 -0.15400 296 318 -0.11344 298 314 -0.13403 298 315 0.14537 298 316 -0.10485 304 314 -0.10770 304 315 0.14031 305 314 -0.12436 305 315 0.15435 305 316 -0.11786 59 Singlet-A 7.6086 162.95 0.0104 0.000 288 321 -0.11654 291 321 -0.14372 291 327 -0.12085 296 321 -0.11554 305 325 0.24342 305 326 -0.11546 305 327 0.10525 306 326 0.12229 307 321 -0.14180 307 327 -0.16111 60 Singlet-A 7.6241 162.62 0.0016 0.000 289 322 -0.14123 291 326 0.10255 305 327 0.17580 306 321 -0.10264 306 327 -0.12717 307 322 0.16510 307 324 -0.11394 307 325 -0.13431 307 326 0.16812 61 Singlet-A 7.6426 162.23 0.0035 0.000 298 313 -0.10843 298 321 0.17731 298 322 -0.17598 298 323 0.15643 300 321 -0.11472 300 322 0.10167 302 313 -0.12136 302 321 0.21569 302 322 -0.19891 302 323 0.17032 303 321 -0.10330 303 322 0.10415 306 325 -0.10559 62 Singlet-A 7.6512 162.05 0.0236 0.000 297 321 -0.13772 297 322 0.10638 303 321 -0.10478 305 325 0.11511 305 326 0.13375 306 325 0.18545 306 326 0.13872 308 321 0.11367 308 322 -0.10016 308 326 0.10964 63 Singlet-A 7.6668 161.71 0.0012 0.000 296 318 0.34920 297 318 0.14494 298 318 0.22867 302 318 -0.14461 303 318 -0.10598 304 318 0.20576 305 318 0.22858 64 Singlet-A 7.6776 161.49 0.0532 0.000 267 317 0.13977 286 315 0.15584 286 316 0.12266 286 317 -0.57779 PT202421S 2022-03-28T17:45:12.000 -19.24379 -19.24206 -19.23752 -19.23690 -19.19864 -19.19757 -19.19699 -19.19320 -19.19311 -19.19190 -19.19183 -19.19068 -19.18323 -14.44923 -14.44909 -14.44824 -14.44728 -14.44334 -14.44284 -14.44222 -14.43967 -14.43375 -10.37389 -10.37300 -10.37253 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0.42367 0.42634 0.43156 0.43975 0.44030 0.44344 0.46387 0.46581 0.47163 0.47381 0.48109 0.50312 0.50403 0.50797 0.51008 0.51739 0.51888 0.51954 0.52034 0.54154 0.54333 0.54584 0.54657 0.54779 0.55088 0.55280 0.55559 0.55772 0.56193 0.56288 0.56491 0.56645 0.56877 0.57028 0.57080 0.57519 0.57606 0.57710 0.58285 0.58433 0.58500 0.58821 0.59151 0.59322 0.59644 0.59806 0.60107 0.60194 0.60272 0.60572 0.60656 0.60817 0.60953 0.61311 0.61475 0.61564 0.61764 0.61952 0.62083 0.62354 0.62691 0.62796 0.62987 0.63289 0.63452 0.63693 0.63739 0.63901 0.64743 0.64830 0.65004 0.65098 0.65374 0.65465 0.65655 0.65792 0.65965 0.66114 0.66196 0.66400 0.66605 0.66686 0.66768 0.66868 0.67054 0.67309 0.67351 0.67515 0.67692 0.68097 0.68255 0.68405 0.68435 0.68699 0.68771 0.69047 0.69190 0.69361 0.69606 0.69690 0.69787 0.69922 0.70260 0.70361 0.70724 0.70978 0.71150 0.71245 0.71361 0.71493 0.71769 0.71892 0.72028 0.72102 0.72259 0.72346 0.72491 0.72568 0.72704 0.72948 0.73199 0.73399 0.73479 0.73674 0.73813 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1.00887 1.01019 1.01179 1.01261 1.01412 1.01670 1.01816 1.01894 1.02230 1.02310 1.02547 1.02754 1.02796 1.02940 1.03659 1.03918 1.03984 1.04341 1.04530 1.04629 1.04689 1.04811 1.05100 1.05223 1.05521 1.05853 1.06219 1.06305 1.06498 1.06814 1.06970 1.07144 1.07273 1.07495 1.07637 1.07769 1.07818 1.08292 1.08615 1.08698 1.08843 1.09036 1.09242 1.09429 1.10019 1.10383 1.10812 1.11146 1.11663 1.11884 1.12061 1.12487 1.12634 1.12830 1.13013 1.13191 1.13280 1.14022 1.14451 1.14607 1.14947 1.14992 1.15462 1.15603 1.16137 1.16268 1.17095 1.17509 1.17624 1.17911 1.18333 1.18688 1.19100 1.19536 1.19646 1.20118 1.20399 1.20831 1.21180 1.21358 1.21785 1.22063 1.22333 1.22796 1.23017 1.23376 1.23541 1.24442 1.24837 1.24977 1.25208 1.25419 1.25695 1.25948 1.26022 1.26203 1.26265 1.26522 1.27195 1.27877 1.27996 1.28127 1.28614 1.29190 1.29356 1.29676 1.29970 1.30171 1.30654 1.30903 1.31138 1.31330 1.31559 1.32041 1.32203 1.32751 1.33013 1.33337 1.33605 1.33752 1.33980 1.34637 1.35195 1.35634 1.36456 1.36911 1.37117 1.37305 1.37576 1.37982 1.38670 1.39066 1.39779 1.40491 1.41218 1.41827 1.41984 1.42408 1.43478 1.43801 1.43876 1.44198 1.44399 1.44751 1.45456 1.45495 1.46474 1.46713 1.47077 1.47735 1.47929 1.48053 1.48559 1.48647 1.48980 1.49424 1.50170 1.50264 1.50574 1.50892 1.51025 1.51645 1.51738 1.51899 1.52240 1.52389 1.52531 1.52604 1.52700 1.53148 1.53660 1.53759 1.54106 1.54245 1.54653 1.55012 1.55092 1.55425 1.55531 1.56030 1.56173 1.57273 1.57529 1.57614 1.57708 1.57993 1.58132 1.58227 1.58298 1.58403 1.58846 1.59446 1.59628 1.60106 1.61011 1.61291 1.61622 1.61789 1.62308 1.63157 1.63316 1.63567 1.64041 1.65260 1.66074 1.66154 1.66830 1.67670 1.67766 1.68192 1.69956 1.70353 1.70713 1.70925 1.71489 1.71888 1.71977 1.72350 1.72593 1.72619 1.73012 1.73495 1.73696 1.74922 1.75126 1.75296 1.76049 1.77069 1.77724 1.78035 1.78872 1.79194 1.79539 1.80046 1.80341 1.82495 1.82866 1.83302 1.83725 1.83909 1.83965 1.84289 1.84598 1.84719 1.84886 1.85175 1.85304 1.85501 1.85766 1.86011 1.86376 1.87111 1.87535 1.87676 1.87900 1.88142 1.88327 1.88430 1.88702 1.88861 1.89221 1.89429 1.89479 1.89565 1.89786 1.89887 1.90073 1.90142 1.90412 1.90513 1.90627 1.90767 1.90862 1.90881 1.91088 1.91425 1.91761 1.92157 1.92428 1.92719 1.93291 1.93841 1.94351 1.94441 1.94683 1.94939 1.95309 1.95486 1.96028 1.96080 1.96461 1.96718 1.96745 1.97097 1.97306 1.97527 1.97901 1.97919 1.98648 1.98873 1.99296 1.99484 1.99715 1.99955 1.99996 2.00553 2.00618 2.00930 2.01455 2.01626 2.01742 2.01761 2.01996 2.02108 2.02159 2.02330 2.02779 2.03059 2.03397 2.03652 2.03778 2.04035 2.04263 2.04485 2.04598 2.04668 2.05032 2.05308 2.05529 2.05631 2.05760 2.05787 2.05844 2.05971 2.06641 2.06813 2.07021 2.07163 2.07369 2.07423 2.07648 2.08266 2.09111 2.09388 2.09696 2.10151 2.10524 2.11030 2.11538 2.11802 2.12241 2.12403 2.12445 2.12696 2.12953 2.13310 2.13958 2.14181 2.14212 2.14410 2.14591 2.14790 2.14922 2.15165 2.15426 2.15656 2.15747 2.15979 2.16403 2.16708 2.17210 2.17457 2.17723 2.17936 2.18527 2.18823 2.18999 2.19442 2.19563 2.19755 2.20599 2.21304 2.21605 2.21759 2.21860 2.22015 2.22102 2.22201 2.22410 2.22477 2.22816 2.23124 2.23212 2.23302 2.23408 2.23706 2.24771 2.25299 2.25510 2.25702 2.26594 2.26830 2.27064 2.27395 2.27856 2.28163 2.28362 2.28834 2.28922 2.29231 2.29323 2.30048 2.31458 2.31726 2.31801 2.32206 2.32379 2.32976 2.33005 2.33470 2.33955 2.34442 2.35099 2.35154 2.36275 2.36926 2.37218 2.37528 2.38385 2.38458 2.38465 2.38784 2.39091 2.39275 2.39658 2.39938 2.40059 2.40262 2.40372 2.40533 2.41251 2.42179 2.42571 2.42886 2.42893 2.43885 2.44095 2.44263 2.44661 2.44728 2.45053 2.45289 2.45475 2.46365 2.46931 2.47413 2.47736 2.47976 2.48660 2.48808 2.49123 2.49270 2.49528 2.49557 2.49648 2.50035 2.50200 2.50475 2.50611 2.50731 2.51186 2.51334 2.51830 2.52262 2.52424 2.52575 2.53116 2.53770 2.54062 2.54948 2.55388 2.55773 2.55983 2.56274 2.56723 2.57113 2.57317 2.57365 2.57548 2.58121 2.58384 2.58828 2.58936 2.59341 2.59608 2.59807 2.60275 2.61191 2.61574 2.61713 2.61976 2.62655 2.63232 2.65408 2.66585 2.66835 2.67164 2.67658 2.67947 2.68024 2.68439 2.68974 2.69210 2.69506 2.69573 2.69638 2.69994 2.70139 2.70582 2.71090 2.71169 2.71376 2.71443 2.71583 2.72654 2.73457 2.73695 2.73951 2.75642 2.75814 2.76056 2.76325 2.76473 2.77095 2.77434 2.77707 2.77979 2.78525 2.79828 2.80524 2.80800 2.80865 2.81352 2.81548 2.82003 2.82026 2.82223 2.82634 2.83062 2.83232 2.83387 2.84001 2.84130 2.84188 2.84826 2.85200 2.85490 2.85587 2.85901 2.87445 2.87614 2.87641 2.87917 2.88660 2.88859 2.88902 2.90907 2.93062 2.93438 2.93901 2.95685 2.95851 2.95961 2.96197 2.97563 2.98328 2.99189 2.99306 2.99646 3.00660 3.01010 3.01693 3.02463 3.04481 3.04681 3.04954 3.05977 3.06410 3.07813 3.08595 3.09334 3.09825 3.10378 3.10967 3.11167 3.11782 3.13477 3.15354 3.16025 3.16162 3.18267 3.18363 3.18623 3.18647 3.24761 3.25157 3.26519 3.26819 3.27129 3.28791 3.29317 3.29346 3.29424 3.51379 3.51536 3.51560 3.51583 3.98100 3.98134 3.99910 4.00743 4.05795 4.08161 4.11604 4.11670 4.12553 4.13595 4.14727 4.16442 4.18816 4.19850 4.20057 4.20528 4.20640 4.20676 4.20886 4.22162 4.22246 4.23034 4.24349 4.24954 4.25505 4.26257 4.26810 4.27226 4.27513 4.27954 4.28548 4.29024 4.29807 4.29990 4.30315 4.31887 4.33967 4.34368 4.34746 4.35400 4.36556 4.37119 4.38001 4.39176 4.41250 4.42315 4.42545 4.42886 4.46058 4.46606 4.46888 4.48078 4.49070 4.49439 4.50781 4.52008 4.54688 4.57008 4.58353 4.58887 4.58974 4.60186 4.60357 4.60459 4.60753 4.62809 4.63588 4.63968 4.64519 4.69858 4.69966 4.70285 4.70643 4.78851 4.79808 4.79936 4.80357 4.81883 4.83103 4.83414 4.83510 4.85378 4.85523 4.86523 4.88532 1-A. Mulliken charges: 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 C N O C N O C N O C N O C N O C N O C N O C N O C N O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.537962 -0.592732 -0.565346 0.599157 -0.458935 -0.583204 -0.041887 -0.615766 -0.579337 -0.378082 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