Gaussian 16 13-Jan-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 160 160 276 276 1269 (6D, 7F) 6-31G(d) RCAM-B3LYP TD-FC 6-31G(d) SP # CAM-B3LYP/6-31g* TD(NStates=32) SCRF=(Solvent=Acetonitrile) 930.6434000000013 0 1 AuxInfo=1/0/N:1,73,16,63,37,50,19,64,38,51,70,31,57,44,69,30,56,43,13,62,36,49,22,65,39,52,71,32,58,45,67,28,54,41,4,68,29,55,42,10,61,35,48,7,60,34,47,72,33,59,46,25,66,40,53,26,2,20,8,14,23,5,17,11,3,27,9,21,15,6,24,12,18/CRV:35.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,65.1,66.1,67.1,68.1,69.1,70.1,71.1,72.1,73.1/rA:160CNO1C3NO1CNO1CNO1CNO1CNO1CNO1CNO1C3NO1CCCCCC3CCCCCCC3CCCCCC3CCCCCCC3CCCCCC3CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;;s2;;;s7;;;s10;;;s13;;;s16;;;s7s19;;;s5s6s10;;;s5;s28;s29;s30;s5s31;s8s9s29;s8;s34;s35;s36;s37;s34s38;s11s12s35;s11;s41;s42;s43;s11s44;s14s15s42;s14;s47;s48;s49;s50;s47s51;s17s18s48;s17;s54;s55;s56;s17s57;s20s21s55;s20;s60;s61;s62;s63;s60s64;s23s24s61;s23;s67;s68;s69;s23s70;s26s27s68;s26;s1;s1;s1;s2;s7;s10;s13;s13;s16;s16;s19;s19;s22;s22;s28;s28;s29;s30;s30;s31;s31;s32;s32;s8;s34;s35;s36;s36;s37;s37;s38;s38;s39;s39;s41;s41;s42;s43;s43;s44;s44;s45;s45;s14;s47;s48;s49;s49;s50;s50;s51;s51;s52;s52;s54;s54;s55;s56;s56;s57;s57;s58;s58;s20;s60;s61;s62;s62;s63;s63;s64;s64;s65;s65;s67;s67;s68;s69;s69;s70;s70;s71;s71;s26;s73;s73;s73;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /sw-eb/apps/software/noarch/Gaussian/g16.B01/g16/g16 /sw-eb/apps/software/noarch/Gaussian/g16.B01/g16/l1.exe "/bigwork/nhchcurt/gauss_scrdir/Gau-181221.inp" -scrdir="/bigwork/nhchcurt/gauss_scrdir/" nosave Mem=22000MB NProcShared=8 # CAM-B3LYP/6-31g* TD(NStates=32) 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=32/1 9/41=32,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 ACHC12C_pp-mNIP_low_001.pdb Stoichiometry C55H87N9O9 Framework group C1[X(C55H87N9O9)] Deg. of freedom 474 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1269 A 1269 A 2392 1269 13363.5391908921 160 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 0 930.6434000000013 AuxInfo=1/0/N:1,73,16,63,37,50,19,64,38,51,70,31,57,44,69,30,56,43,13,62,36,49,22,65,39,52,71,32,58,45,67,28,54,41,4,68,29,55,42,10,61,35,48,7,60,34,47,72,33,59,46,25,66,40,53,26,2,20,8,14,23,5,17,11,3,27,9,21,15,6,24,12,18/CRV:35.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,65.1,66.1,67.1,68.1,69.1,70.1,71.1,72.1,73.1/rA:160CNO1C3NO1CNO1CNO1CNO1CNO1CNO1CNO1C3NO1CCCCCC3CCCCCCC3CCCCCC3CCCCCCC3CCCCCC3CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;;s2;;;s7;;;s10;;;s13;;;s16;;;s7s19;;;s5s6s10;;;s5;s28;s29;s30;s5s31;s8s9s29;s8;s34;s35;s36;s37;s34s38;s11s12s35;s11;s41;s42;s43;s11s44;s14s15s42;s14;s47;s48;s49;s50;s47s51;s17s18s48;s17;s54;s55;s56;s17s57;s20s21s55;s20;s60;s61;s62;s63;s60s64;s23s24s61;s23;s67;s68;s69;s23s70;s26s27s68;s26;s1;s1;s1;s2;s7;s10;s13;s13;s16;s16;s19;s19;s22;s22;s28;s28;s29;s30;s30;s31;s31;s32;s32;s8;s34;s35;s36;s36;s37;s37;s38;s38;s39;s39;s41;s41;s42;s43;s43;s44;s44;s45;s45;s14;s47;s48;s49;s49;s50;s50;s51;s51;s52;s52;s54;s54;s55;s56;s56;s57;s57;s58;s58;s20;s60;s61;s62;s62;s63;s63;s64;s64;s65;s65;s67;s67;s68;s69;s69;s70;s70;s71;s71;s26;s73;s73;s73;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0553133 0.0139622 0.0139151 13 -3316.64606972 1 Singlet-A 5.5980 221.48 0.0033 0.000 263 277 0.13933 263 282 0.14175 263 283 -0.12007 269 277 0.22714 269 282 0.19071 269 283 -0.16779 271 277 -0.20418 271 282 -0.17464 271 283 0.15272 272 277 0.19777 272 282 0.17484 272 283 -0.14024 -3316.44034550 2 Singlet-A 5.6017 221.33 0.0040 0.000 260 280 0.13177 262 280 -0.13431 267 280 0.18282 267 285 0.12784 269 280 0.27145 269 285 0.14453 270 278 -0.10368 270 280 0.24958 270 285 0.15705 271 280 0.24556 271 285 0.14886 272 280 -0.13620 3 Singlet-A 5.6020 221.32 0.0026 0.000 266 278 0.14213 266 284 -0.11482 269 278 -0.15781 270 278 0.18076 270 280 0.12314 270 283 0.10204 270 284 -0.14077 272 278 0.26359 272 281 0.10873 272 282 0.11144 272 283 0.14578 272 284 -0.18067 4 Singlet-A 5.6224 220.52 0.0039 0.000 261 279 0.11007 265 279 0.11123 265 284 -0.12242 266 279 -0.10317 270 279 -0.20328 270 281 0.10559 270 283 0.10988 270 284 0.16376 271 279 0.21720 271 281 -0.11313 271 283 -0.11680 271 284 -0.17821 272 279 0.16276 272 284 -0.13533 5 Singlet-A 5.7621 215.17 0.0019 0.000 259 279 0.12253 259 284 0.12323 261 279 -0.14788 261 284 -0.11077 263 279 -0.12406 264 278 0.11098 265 277 0.13048 265 279 0.33861 265 283 0.12154 265 284 0.18965 274 279 -0.12022 275 279 0.13669 6 Singlet-A 5.7651 215.06 0.0018 0.000 259 278 0.13986 260 278 -0.15345 264 278 0.30951 264 283 -0.12313 264 284 0.14832 265 279 -0.11553 265 284 -0.11055 266 278 -0.20089 273 278 0.11328 275 278 -0.11695 276 278 0.13388 7 Singlet-A 5.7731 214.76 0.0021 0.000 262 285 -0.10359 267 280 0.31347 267 285 -0.38652 268 280 0.15561 268 285 -0.19223 275 280 0.12390 275 285 -0.14842 276 280 0.12936 276 285 -0.14818 8 Singlet-A 5.7839 214.36 0.0025 0.000 259 277 0.20681 259 282 -0.11725 261 277 0.19216 261 282 -0.10282 263 277 0.34161 263 279 -0.13722 263 282 -0.16268 263 283 0.13923 265 277 0.11470 273 277 0.13914 274 277 0.11563 276 277 -0.12811 9 Singlet-A 5.8726 211.12 0.0006 0.000 261 281 0.12581 263 281 -0.10183 264 281 0.32479 264 282 -0.20626 264 283 -0.12886 265 281 0.17413 265 282 -0.11130 266 281 0.35854 266 282 -0.22762 266 283 -0.14190 10 Singlet-A 6.8210 181.77 0.7134 0.000 273 277 0.20654 273 278 -0.18029 273 283 -0.16037 273 284 0.10984 274 277 0.21926 274 282 0.12254 274 283 -0.10204 275 278 0.16124 275 280 -0.12474 276 277 -0.16057 276 280 -0.21838 276 282 -0.16028 11 Singlet-A 6.8282 181.58 0.1010 0.000 273 277 0.19740 273 278 0.14424 273 280 0.10218 273 281 0.10552 273 282 0.20621 274 277 0.18396 274 278 -0.10874 274 283 -0.15223 275 278 -0.19621 275 280 0.11323 275 284 0.10944 276 277 -0.18111 276 278 0.14081 276 280 0.16874 276 283 0.13879 276 284 -0.10473 12 Singlet-A 6.8375 181.33 0.0362 0.000 273 278 -0.18119 274 280 0.16129 275 280 0.33301 275 285 0.12296 276 278 -0.20585 276 280 0.27800 276 285 0.15241 13 Singlet-A 6.8508 180.98 0.1390 0.000 273 277 -0.11697 273 279 -0.13249 273 283 0.11295 274 279 0.32834 274 281 -0.12497 274 282 -0.14363 274 283 -0.10389 274 284 -0.18975 275 279 -0.25544 275 284 0.15167 276 277 0.10503 276 279 0.12471 14 Singlet-A 7.2209 171.70 0.0468 0.000 259 278 0.12087 260 279 -0.12005 262 277 -0.11997 263 278 -0.11321 269 278 0.20491 269 284 0.11088 270 277 -0.15182 271 278 -0.15674 272 279 -0.18574 273 278 0.13363 276 279 0.10579 15 Singlet-A 7.2552 170.89 0.1300 0.000 260 277 -0.13909 262 279 -0.15635 269 277 0.21985 269 283 0.10172 270 279 -0.21634 270 282 -0.10142 271 277 0.11337 271 279 -0.10323 272 277 -0.13110 272 279 -0.13769 275 279 -0.12043 276 277 0.11705 16 Singlet-A 7.2782 170.35 0.4711 0.000 259 278 0.10366 262 277 0.12962 263 278 -0.12587 265 278 -0.10383 269 278 0.17572 269 279 -0.17243 269 282 -0.10272 270 277 0.15262 271 277 0.12869 271 278 -0.14836 272 278 0.17597 272 284 0.11747 274 278 0.12202 275 277 0.10495 17 Singlet-A 7.3496 168.70 0.2997 0.000 261 281 0.20392 261 282 -0.11206 262 281 -0.12147 263 281 -0.10292 265 281 0.14254 270 281 0.26185 270 282 -0.12570 271 281 -0.24824 271 282 0.14287 272 281 -0.17310 272 282 0.11103 274 281 0.17395 275 281 -0.11794 18 Singlet-A 7.5221 164.83 0.2383 0.000 267 280 -0.16562 267 285 0.17487 268 280 0.40447 268 285 -0.45481 19 Singlet-A 7.6038 163.05 0.0179 0.000 263 277 0.11304 273 277 -0.22363 273 279 0.14508 273 281 0.10100 273 282 0.24216 273 283 -0.15576 274 277 -0.18858 274 279 0.12324 274 282 0.20612 274 283 -0.13943 276 277 0.16154 276 279 -0.10169 276 282 -0.18188 276 283 0.12984 20 Singlet-A 7.6218 162.67 0.0190 0.000 264 278 -0.12274 273 278 0.21277 273 279 -0.12571 273 281 -0.15703 273 283 -0.18134 273 284 0.15534 275 278 -0.17806 275 281 0.13038 275 283 0.14733 275 284 -0.14310 276 278 0.15552 276 281 -0.12190 276 283 -0.13238 276 284 0.12516 21 Singlet-A 7.6406 162.27 0.0219 0.000 265 279 0.13428 273 279 -0.11785 273 284 -0.13323 274 277 0.10187 274 279 0.23032 274 281 0.14532 274 283 0.16577 274 284 0.26571 275 279 -0.17684 275 281 -0.11975 275 283 -0.12835 275 284 -0.20564 276 284 0.10743 22 Singlet-A 7.7152 160.70 0.0095 0.000 269 277 -0.12440 270 277 -0.12310 271 277 -0.11935 273 277 0.11795 274 277 0.18110 275 277 0.31810 275 279 -0.12926 275 282 -0.14262 276 277 0.31378 276 279 -0.12729 276 282 -0.13846 23 Singlet-A 7.7684 159.60 0.0152 0.000 259 277 0.11507 260 278 -0.10764 263 277 -0.10042 263 283 0.10215 269 277 0.11312 271 277 -0.11101 272 278 -0.15643 273 277 -0.13237 273 278 0.13526 273 279 -0.18058 274 278 0.19598 275 279 0.11241 276 278 -0.16218 276 284 -0.13015 24 Singlet-A 7.7745 159.48 0.0124 0.000 261 279 -0.15623 262 278 0.10883 262 279 0.10862 262 284 -0.10194 271 279 0.12840 272 277 0.11520 272 279 0.15731 273 278 0.21636 273 279 0.10112 273 284 0.13119 274 279 -0.10497 275 279 -0.10000 276 279 0.13114 25 Singlet-A 7.7760 159.44 0.0413 0.000 261 279 0.16763 261 284 -0.14080 262 279 -0.12230 262 283 0.11000 266 278 -0.12038 266 284 0.12441 270 278 0.12586 270 279 0.16287 271 279 -0.13573 273 278 0.12698 275 279 -0.10172 276 279 0.11028 26 Singlet-A 7.7941 159.07 0.0252 0.000 259 277 -0.10235 263 277 0.10683 266 278 0.10523 269 277 -0.11942 272 278 -0.15922 272 279 0.10531 273 278 0.22923 273 283 -0.11161 273 284 0.15711 274 278 0.17644 276 278 -0.11159 276 279 0.10254 27 Singlet-A 7.8029 158.90 0.0195 0.000 260 278 -0.10916 262 278 -0.12925 266 278 0.13902 269 278 0.12096 269 279 -0.10420 270 279 0.11416 272 277 0.10629 272 284 0.12869 273 278 -0.10840 273 279 0.20140 274 284 -0.11812 275 279 -0.12353 276 278 0.15882 276 279 0.10743 276 284 0.10100 28 Singlet-A 7.8253 158.44 0.0148 0.000 262 280 0.10860 267 280 0.10954 267 285 -0.20723 274 285 0.16964 275 280 -0.12421 275 285 0.35201 276 280 -0.11557 276 285 0.36506 29 Singlet-A 7.8383 158.18 0.0186 0.000 259 280 0.11993 260 280 -0.24624 260 285 -0.13039 261 280 0.12372 262 280 0.30349 262 285 0.16015 264 280 -0.10763 267 280 -0.19734 269 280 0.20837 270 280 0.16261 271 280 0.13676 30 Singlet-A 7.9646 155.67 0.0022 0.000 270 281 -0.12845 271 281 0.15878 272 281 0.13187 273 281 -0.16076 273 282 0.10365 274 281 0.33267 274 282 -0.21559 274 283 -0.14354 275 281 -0.28006 275 282 0.18103 275 283 0.12134 276 281 0.15492 31 Singlet-A 8.0654 153.72 0.0105 0.000 260 277 -0.16433 262 277 0.26531 262 279 -0.10834 264 277 -0.16168 267 277 -0.23164 269 277 -0.14888 270 277 -0.18977 271 277 -0.18165 276 277 -0.15623 32 Singlet-A 8.0933 153.19 0.0131 0.000 260 278 -0.13128 261 278 -0.14757 263 278 0.17816 265 278 0.29410 269 278 0.16505 271 278 -0.17384 272 278 0.13661 274 286 -0.10249 276 278 -0.12103 276 286 0.11982 PT169214.800S 2022-01-13T22:23:02.000 -19.19027 -19.18862 -19.18829 -19.18497 -19.18145 -19.18141 -19.18134 -19.18110 -19.18094 -14.43441 -14.43439 -14.43425 -14.43414 -14.43355 -14.43328 -14.43308 -14.43208 -14.43161 -10.36645 -10.36621 -10.36489 -10.36462 -10.35843 -10.35815 -10.35798 -10.35769 -10.35704 -10.30119 -10.30011 -10.29987 -10.29967 -10.29810 -10.29773 -10.29763 -10.29625 -10.28612 -10.28531 -10.28519 -10.28507 -10.28474 -10.27058 -10.27047 -10.27043 -10.27023 -10.26975 -10.26899 -10.26865 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0.68813 0.69400 0.69557 0.69939 0.70037 0.70261 0.70274 0.70597 0.70696 0.70874 0.71037 0.71229 0.71562 0.71616 0.72015 0.72176 0.72324 0.72546 0.72661 0.72738 0.72874 0.73204 0.73393 0.73468 0.73634 0.73714 0.73869 0.74032 0.74297 0.74649 0.74693 0.74944 0.75284 0.75868 0.76318 0.76505 0.76780 0.77477 0.77787 0.78090 0.78195 0.78695 0.78744 0.78913 0.78998 0.79652 0.79861 0.80215 0.80441 0.80706 0.80817 0.80928 0.81117 0.81464 0.82192 0.82320 0.82558 0.82618 0.82910 0.83097 0.83365 0.83595 0.83899 0.83991 0.84461 0.84915 0.85156 0.85351 0.85393 0.85543 0.85865 0.85936 0.86064 0.86269 0.86373 0.86685 0.86808 0.87107 0.87283 0.87697 0.87905 0.88072 0.88392 0.88557 0.88676 0.88782 0.89299 0.89599 0.89983 0.90198 0.90460 0.90600 0.90621 0.90674 0.91117 0.91567 0.91962 0.92138 0.92236 0.92323 0.92441 0.92722 0.92887 0.93064 0.93140 0.93390 0.93592 0.93754 0.93839 0.94145 0.94292 0.94535 0.94704 0.94859 0.95001 0.95106 0.95151 0.95572 0.95825 0.96031 0.96618 0.96642 0.96891 0.97027 0.97196 0.97401 0.97600 0.97764 0.97864 0.98037 0.98373 0.98776 0.98884 0.98975 0.99127 0.99240 0.99269 0.99636 0.99974 1.00038 1.00123 1.00184 1.00404 1.00446 1.00588 1.00749 1.00931 1.01053 1.01142 1.01232 1.01343 1.01509 1.01670 1.01758 1.01858 1.01924 1.02190 1.02570 1.02602 1.02700 1.02880 1.03103 1.03335 1.03643 1.04039 1.04193 1.04688 1.04769 1.04999 1.05260 1.06003 1.06243 1.06532 1.06802 1.07161 1.07318 1.07581 1.08007 1.08173 1.08498 1.08947 1.09077 1.09344 1.10013 1.10436 1.10636 1.11000 1.11327 1.11777 1.12533 1.12755 1.12849 1.13421 1.13604 1.14312 1.14661 1.14800 1.15179 1.15303 1.15813 1.16058 1.16475 1.16669 1.16781 1.17528 1.17755 1.18732 1.18797 1.19026 1.19277 1.19417 1.19596 1.20071 1.20432 1.20819 1.21129 1.21545 1.21686 1.22306 1.23420 1.24532 1.24716 1.24848 1.25164 1.25333 1.25448 1.25872 1.26070 1.26365 1.26725 1.27148 1.27402 1.27516 1.28200 1.29267 1.29624 1.29647 1.29808 1.30397 1.30819 1.31288 1.31465 1.32006 1.32324 1.32508 1.33217 1.33637 1.34123 1.34689 1.35235 1.36410 1.36836 1.37212 1.38488 1.39169 1.39372 1.39613 1.40016 1.40911 1.41507 1.42506 1.42813 1.42925 1.43749 1.44919 1.45558 1.45660 1.45818 1.46760 1.47113 1.47139 1.47755 1.48268 1.48554 1.48655 1.48761 1.49163 1.49665 1.49997 1.50367 1.51169 1.51407 1.51710 1.52257 1.52773 1.52919 1.53777 1.54100 1.54327 1.54571 1.54888 1.55368 1.55604 1.56373 1.56692 1.56796 1.57347 1.58688 1.58777 1.59252 1.59461 1.59774 1.60006 1.60457 1.61543 1.62398 1.62595 1.62846 1.63307 1.63477 1.63827 1.64088 1.64826 1.65386 1.65464 1.65974 1.66047 1.66556 1.67129 1.67863 1.68677 1.69081 1.69572 1.72010 1.72651 1.72841 1.72993 1.73058 1.73886 1.74029 1.74166 1.75499 1.75665 1.75887 1.76025 1.77498 1.78494 1.78815 1.79193 1.79512 1.79706 1.79971 1.80093 1.80320 1.80498 1.81086 1.81315 1.81367 1.82387 1.82590 1.82911 1.83418 1.83615 1.84210 1.84803 1.85064 1.85340 1.85730 1.85874 1.86154 1.86711 1.87619 1.87891 1.87974 1.88200 1.88303 1.88469 1.88886 1.89106 1.89537 1.90708 1.90849 1.90998 1.91571 1.91745 1.92591 1.92703 1.92788 1.92898 1.93128 1.93210 1.93710 1.93751 1.93994 1.94158 1.94348 1.94408 1.94545 1.94982 1.95136 1.95253 1.95789 1.96105 1.96285 1.96337 1.97273 1.97463 1.97692 1.98208 1.98474 1.98549 1.98631 1.98802 1.98981 1.99324 1.99844 1.99908 2.00070 2.00242 2.00435 2.00482 2.00775 2.01043 2.01425 2.01864 2.02048 2.02121 2.02408 2.02447 2.02769 2.02920 2.02998 2.03619 2.03988 2.04193 2.04425 2.04543 2.04672 2.04807 2.04855 2.05043 2.05181 2.05465 2.05724 2.05753 2.05901 2.06428 2.07151 2.07257 2.07908 2.08242 2.08386 2.08595 2.08846 2.09638 2.09951 2.10101 2.10658 2.10953 2.11279 2.11604 2.11654 2.12067 2.12257 2.12682 2.12862 2.13053 2.13121 2.13283 2.14013 2.14662 2.14779 2.14894 2.15060 2.15236 2.15820 2.15894 2.16100 2.16207 2.16657 2.17172 2.17391 2.17528 2.17684 2.18212 2.18334 2.18471 2.18580 2.19056 2.19329 2.19939 2.20303 2.21452 2.21664 2.21893 2.22667 2.23055 2.23281 2.23317 2.24707 2.25035 2.25297 2.25510 2.25640 2.26111 2.26304 2.26806 2.27198 2.27704 2.27991 2.28366 2.28858 2.29283 2.29336 2.29744 2.30267 2.30862 2.32031 2.32350 2.33171 2.33397 2.33653 2.33848 2.35939 2.36064 2.36152 2.36436 2.37014 2.37180 2.37498 2.38145 2.38471 2.39009 2.39221 2.39346 2.40353 2.40525 2.40876 2.41416 2.41678 2.41944 2.42094 2.42444 2.42605 2.42766 2.43249 2.43582 2.43658 2.43703 2.43775 2.43964 2.44317 2.44686 2.44848 2.45098 2.45964 2.46000 2.46186 2.46396 2.46699 2.47499 2.47666 2.48233 2.48453 2.48482 2.48890 2.49068 2.49299 2.49431 2.49545 2.49708 2.49957 2.50587 2.51047 2.52240 2.52482 2.52611 2.53049 2.53113 2.53289 2.53653 2.53974 2.54515 2.54883 2.55434 2.55894 2.56480 2.56795 2.57069 2.57234 2.59079 2.59507 2.59657 2.59741 2.61204 2.61431 2.61683 2.62003 2.64197 2.65387 2.66148 2.66930 2.67522 2.68747 2.68991 2.69168 2.69605 2.70182 2.70784 2.70877 2.71085 2.71987 2.72046 2.72209 2.72462 2.72672 2.73368 2.73858 2.74602 2.74918 2.75139 2.75319 2.75480 2.75686 2.76166 2.76496 2.76564 2.76672 2.76701 2.76888 2.77045 2.77234 2.79058 2.80685 2.80978 2.81415 2.81997 2.82688 2.82763 2.82868 2.82946 2.83986 2.84149 2.84222 2.84596 2.84968 2.85257 2.85479 2.85848 2.86559 2.88013 2.88182 2.88306 2.89353 2.89603 2.89752 2.89916 2.91196 2.93168 2.93948 2.94847 2.97104 2.99295 2.99986 3.00481 3.01012 3.01226 3.02141 3.02619 3.02979 3.03821 3.04287 3.04702 3.05792 3.07431 3.09154 3.10211 3.11002 3.11864 3.12064 3.13042 3.14144 3.14965 3.23312 3.24502 3.24982 3.25666 3.26756 3.28260 3.28464 3.28638 3.28722 4.04125 4.07065 4.08325 4.09022 4.10202 4.13639 4.16266 4.16724 4.16964 4.18311 4.23219 4.23430 4.23806 4.24333 4.26188 4.26306 4.28326 4.28624 4.29253 4.29753 4.31595 4.32094 4.32216 4.32905 4.33377 4.33906 4.34447 4.35014 4.36983 4.37738 4.39050 4.39458 4.39590 4.40197 4.40682 4.41102 4.41763 4.43179 4.43680 4.43963 4.52189 4.52996 4.53883 4.54338 4.54470 4.56284 4.56902 4.58097 4.58966 4.62765 4.63067 4.63202 4.63400 4.65200 4.66097 4.66304 4.66773 4.67533 4.67933 4.68551 4.69095 4.75139 4.75872 4.76390 4.76521 4.79065 4.80215 4.81236 4.81628 4.85332 4.86720 4.87103 4.87714 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 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 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 H H H H H H H H H H H H -0.539855 -0.603377 -0.565166 0.594541 -0.431468 -0.584614 0.015072 -0.621201 -0.587538 -0.224330 -0.431129 -0.576771 -0.271966 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