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-211969.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_002.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 13164.6504080348 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0675879 0.0119063 0.0117218 12 -3316.64561161 1 Singlet-A 5.6720 218.59 0.0017 0.000 263 284 0.10730 266 284 -0.12451 272 278 0.17293 272 279 -0.29294 272 281 0.17594 272 283 -0.16565 272 284 0.40039 -3316.43717125 2 Singlet-A 5.6734 218.54 0.0015 0.000 269 277 -0.13136 269 279 -0.11290 269 282 -0.15299 269 283 0.10579 270 277 0.18611 270 279 0.16777 270 282 0.21490 270 283 -0.16102 270 284 -0.10251 271 277 0.15579 271 279 0.14543 271 282 0.17818 271 283 -0.14122 3 Singlet-A 5.6794 218.30 0.0014 0.000 265 278 -0.10749 269 277 -0.15679 269 278 0.24893 269 279 0.10146 269 282 -0.22870 269 283 -0.23643 271 277 -0.13562 271 278 0.20039 271 282 -0.19233 271 283 -0.18329 4 Singlet-A 5.6810 218.24 0.0013 0.000 262 280 0.21505 262 285 -0.14214 267 280 0.19179 268 280 -0.13252 269 280 0.24023 269 285 -0.14297 270 280 0.36097 270 285 -0.20823 271 280 -0.23710 271 285 0.13339 5 Singlet-A 5.7167 216.88 0.0027 0.000 262 280 -0.15254 262 285 -0.16446 267 280 0.19334 267 285 0.24860 268 280 -0.26190 268 285 -0.32075 274 280 0.10529 274 285 0.10222 275 280 0.17056 275 285 0.16550 6 Singlet-A 5.7528 215.52 0.0022 0.000 259 278 -0.20926 259 279 -0.10028 259 283 -0.14824 260 277 0.19524 260 282 -0.12046 263 278 -0.16610 263 283 -0.12041 264 278 0.12873 265 277 0.21581 265 278 -0.13447 265 282 -0.13614 266 277 -0.13793 273 278 0.12553 274 277 0.11506 7 Singlet-A 5.7585 215.31 0.0023 0.000 259 277 0.19215 259 282 -0.11145 260 279 -0.15391 260 283 -0.10008 261 278 0.15134 261 279 -0.15810 261 284 -0.10326 263 277 0.15985 265 279 -0.17410 266 277 0.15938 266 278 0.20587 266 283 0.11406 273 277 -0.11484 276 278 -0.11579 8 Singlet-A 5.7633 215.13 0.0096 0.000 259 277 0.15529 260 277 -0.11456 260 278 -0.14414 261 278 -0.12332 261 279 0.26575 261 284 0.16688 263 277 0.13842 265 277 -0.10669 265 278 -0.16115 266 279 0.27638 266 284 0.16936 276 279 -0.15995 9 Singlet-A 5.9258 209.23 0.0003 0.000 263 281 0.27324 264 281 0.54402 264 282 -0.10389 264 284 -0.11822 265 281 0.18560 266 281 0.12515 10 Singlet-A 6.7960 182.44 0.8355 0.000 259 277 0.10623 273 277 0.25040 273 278 -0.11885 273 282 0.23245 274 278 0.24036 274 279 0.16488 274 283 -0.16975 275 278 -0.17170 275 280 -0.17779 276 278 0.10839 276 279 0.20381 11 Singlet-A 6.8284 181.57 0.0057 0.000 273 278 0.22019 273 279 0.19973 273 283 -0.19223 274 277 0.23933 274 280 0.11549 274 282 0.20436 275 277 -0.10607 275 280 0.21077 276 277 0.15782 276 279 0.16869 276 282 0.12006 12 Singlet-A 6.8452 181.13 0.0654 0.000 273 278 -0.15797 273 280 -0.12490 273 283 0.10568 274 277 -0.11136 274 280 0.24446 274 282 -0.10181 274 285 -0.10826 275 278 -0.11235 275 280 0.40071 275 283 0.10041 275 285 -0.14454 276 280 -0.13094 13 Singlet-A 6.8712 180.44 0.1067 0.000 273 279 -0.10778 274 279 -0.17762 274 284 0.13846 275 279 0.16965 275 284 -0.12912 276 277 -0.17028 276 278 -0.24065 276 279 0.28841 276 281 -0.16461 276 283 0.13871 276 284 -0.22789 14 Singlet-A 7.1453 173.52 0.0529 0.000 260 278 -0.10207 263 279 0.11043 265 277 0.12236 269 277 0.22195 270 278 -0.16344 271 279 0.18550 273 279 0.11129 274 277 -0.13593 274 278 -0.13118 275 277 0.17439 276 277 -0.12340 15 Singlet-A 7.1835 172.59 0.3458 0.000 262 277 -0.11959 262 278 0.13981 269 278 -0.11898 270 277 0.17224 270 279 -0.17955 271 278 0.18553 273 278 0.12656 274 277 0.11813 275 277 0.11831 275 278 -0.10546 276 278 0.10790 276 284 -0.13740 16 Singlet-A 7.2076 172.02 0.4686 0.000 260 279 -0.10402 262 277 0.12266 262 278 -0.10745 269 278 0.11079 269 279 0.13650 270 278 0.16085 271 277 0.24239 273 277 0.20143 274 277 -0.11670 274 283 -0.10400 275 278 0.10273 275 283 0.11687 276 284 -0.11339 17 Singlet-A 7.3083 169.65 0.2739 0.000 261 281 -0.18878 263 281 -0.15759 265 281 0.15753 266 281 0.23153 272 281 0.37680 275 281 0.11669 276 279 0.10758 276 281 0.22596 18 Singlet-A 7.4513 166.39 0.2167 0.000 267 280 0.32781 267 285 0.25897 268 280 0.30643 268 285 0.33346 274 285 0.10251 275 285 0.17497 19 Singlet-A 7.5907 163.34 0.0132 0.000 273 277 0.24319 273 278 0.11906 273 282 -0.22288 274 278 0.17050 274 279 -0.12964 274 283 0.19146 275 279 0.11583 275 284 0.14813 276 279 0.14570 276 284 0.30232 20 Singlet-A 7.5996 163.15 0.0320 0.000 259 277 0.10200 273 277 0.26273 273 282 -0.25468 274 277 -0.16947 274 282 0.12774 274 283 0.13537 274 284 0.11701 275 277 0.11784 275 282 -0.12535 276 279 -0.13669 276 283 0.15550 276 284 -0.16744 21 Singlet-A 7.6152 162.81 0.0067 0.000 260 277 0.13940 269 277 -0.12772 271 279 -0.11182 273 278 -0.16843 273 283 -0.23416 274 277 -0.21778 274 282 0.23935 276 277 -0.15078 276 278 -0.13328 276 282 0.17788 276 283 -0.11112 22 Singlet-A 7.6579 161.90 0.0087 0.000 262 277 0.10162 262 278 -0.10510 269 277 -0.10148 270 277 -0.13463 270 278 0.14130 271 278 -0.10559 273 278 0.10879 274 277 0.15361 274 278 -0.20033 275 277 0.31190 275 278 -0.28702 275 282 -0.14867 275 283 -0.13014 276 277 -0.11263 23 Singlet-A 7.7139 160.73 0.0041 0.000 269 277 -0.13627 271 277 -0.17221 273 277 0.19034 273 278 0.24486 273 279 0.15222 273 283 0.22241 274 277 -0.12522 274 278 -0.16078 274 279 -0.11772 274 283 -0.16668 275 277 0.11317 275 278 0.16009 275 279 0.10563 275 283 0.15073 276 278 -0.10270 24 Singlet-A 7.7304 160.38 0.0021 0.000 270 278 0.10113 270 279 -0.13438 271 279 -0.10710 273 279 0.32650 273 282 -0.10086 273 284 0.17596 274 278 -0.11867 274 279 0.29658 274 282 -0.10016 274 284 0.16001 276 279 0.19562 276 284 0.10514 25 Singlet-A 7.7558 159.86 0.0327 0.000 259 277 0.13981 259 279 0.12668 259 282 0.11244 260 277 -0.14013 260 279 -0.11855 261 279 0.10061 263 277 -0.12920 263 279 -0.11932 263 282 -0.13741 263 283 0.10198 266 277 -0.13032 266 279 -0.11192 266 282 -0.12430 270 277 -0.14746 270 279 -0.11527 271 277 -0.12509 271 279 -0.10139 26 Singlet-A 7.7672 159.63 0.0329 0.000 259 277 -0.10828 259 278 0.16357 260 277 -0.11933 260 278 0.19833 260 282 -0.13490 260 283 -0.10470 263 278 -0.12650 264 278 0.10371 265 278 -0.15971 265 282 0.13191 265 283 0.11951 269 277 0.12393 269 278 -0.14738 271 277 0.10597 271 278 -0.17934 27 Singlet-A 7.7886 159.19 0.0218 0.000 262 280 0.45083 262 285 -0.18809 267 280 0.14700 268 280 -0.19465 269 280 -0.14130 270 280 -0.23979 271 280 0.16689 28 Singlet-A 7.8015 158.92 0.0255 0.000 261 278 0.12605 261 279 -0.20888 261 284 0.15675 263 279 -0.12675 263 284 0.14109 265 279 0.12569 265 284 -0.13659 266 278 -0.12570 266 279 0.19013 266 281 -0.11090 266 284 -0.19624 272 278 -0.15366 272 279 0.24623 272 284 -0.14051 29 Singlet-A 7.8724 157.49 0.0071 0.000 262 280 0.11671 267 280 -0.18841 267 285 -0.22194 273 285 -0.11795 274 280 0.11565 274 285 0.25124 275 280 0.13624 275 285 0.43658 276 285 -0.14488 30 Singlet-A 7.8822 157.30 0.0109 0.000 272 281 -0.30113 274 281 -0.17686 275 281 0.22912 276 281 0.45805 276 284 -0.17363 31 Singlet-A 7.9587 155.79 0.0005 0.000 260 286 0.11400 265 286 -0.10346 269 286 -0.26610 270 287 0.17495 271 288 0.16427 274 286 0.19942 275 286 -0.13445 275 287 0.12099 276 286 0.23207 32 Singlet-A 7.9798 155.37 0.0026 0.000 262 287 0.10927 266 277 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0.78983 0.79392 0.79571 0.79630 0.80089 0.80210 0.80586 0.80880 0.81064 0.81666 0.81910 0.82198 0.82505 0.82677 0.82725 0.83185 0.83230 0.83537 0.83893 0.84006 0.84212 0.84471 0.84681 0.84822 0.85104 0.85192 0.85412 0.85775 0.85954 0.86161 0.86357 0.86471 0.86815 0.86998 0.87235 0.87465 0.87825 0.87942 0.88260 0.88544 0.89033 0.89279 0.89625 0.89704 0.90013 0.90231 0.90391 0.90780 0.90919 0.91065 0.91555 0.91998 0.92058 0.92191 0.92593 0.92694 0.92800 0.93076 0.93226 0.93282 0.93386 0.93590 0.93635 0.93971 0.94134 0.94267 0.94575 0.94649 0.94898 0.95134 0.95243 0.95373 0.95765 0.96033 0.96224 0.96316 0.96424 0.96596 0.96830 0.97010 0.97235 0.97438 0.97557 0.97827 0.98017 0.98083 0.98364 0.98647 0.98815 0.98908 0.98980 0.99291 0.99334 0.99446 0.99709 0.99846 1.00007 1.00132 1.00176 1.00457 1.00525 1.00570 1.00724 1.01004 1.01061 1.01125 1.01185 1.01486 1.01700 1.01953 1.02074 1.02270 1.02392 1.02463 1.02736 1.02841 1.02883 1.02974 1.03378 1.03700 1.04159 1.04546 1.05034 1.05348 1.05780 1.05896 1.06272 1.06357 1.06497 1.06945 1.07036 1.07197 1.07641 1.07863 1.08436 1.08897 1.09084 1.09371 1.09992 1.10172 1.10611 1.10736 1.10747 1.11714 1.11999 1.12377 1.13048 1.13283 1.13584 1.14243 1.15375 1.16244 1.16343 1.16794 1.17070 1.17187 1.17619 1.18026 1.18338 1.18552 1.18979 1.19161 1.19566 1.19846 1.20322 1.20876 1.21165 1.21821 1.21834 1.22187 1.22662 1.22987 1.23222 1.23753 1.24346 1.24891 1.25378 1.25740 1.26672 1.26896 1.27043 1.27299 1.27421 1.27885 1.28951 1.29458 1.29886 1.29991 1.30291 1.30746 1.30950 1.31042 1.31154 1.31394 1.32035 1.32389 1.32669 1.33803 1.34017 1.34418 1.34789 1.35493 1.35955 1.36093 1.36919 1.37711 1.38844 1.39284 1.39602 1.39719 1.40572 1.41121 1.41593 1.42066 1.42838 1.43379 1.43508 1.43715 1.44174 1.44511 1.45171 1.45373 1.45559 1.46103 1.46353 1.46665 1.46970 1.47248 1.47814 1.48061 1.48922 1.49147 1.49422 1.50090 1.50392 1.50580 1.50985 1.51278 1.51773 1.52356 1.52734 1.53553 1.53680 1.53953 1.54035 1.54695 1.55359 1.55527 1.55628 1.56442 1.57192 1.57657 1.58506 1.58869 1.59281 1.59666 1.59844 1.59933 1.61339 1.61811 1.61921 1.62353 1.62526 1.62966 1.63410 1.63777 1.64459 1.64634 1.64995 1.65423 1.65680 1.66098 1.66479 1.66894 1.67101 1.67634 1.68014 1.68243 1.68978 1.72059 1.73438 1.73743 1.74049 1.74508 1.74845 1.75026 1.75426 1.76357 1.77130 1.77998 1.78057 1.78194 1.78879 1.79053 1.79338 1.79373 1.80072 1.80197 1.80342 1.80843 1.81812 1.81910 1.82094 1.82262 1.82804 1.83300 1.83424 1.83539 1.84102 1.84650 1.84964 1.85108 1.85361 1.85509 1.85975 1.86744 1.87031 1.87106 1.87259 1.87670 1.88224 1.88660 1.89009 1.89224 1.89452 1.90402 1.90528 1.90803 1.90898 1.91078 1.91375 1.91630 1.91714 1.91912 1.92532 1.92588 1.92852 1.93641 1.93762 1.93979 1.94198 1.94254 1.94759 1.94939 1.95188 1.95491 1.95779 1.95931 1.96539 1.96846 1.96919 1.97261 1.97456 1.97761 1.98090 1.98210 1.98338 1.99110 1.99172 1.99212 1.99236 1.99406 1.99532 2.00035 2.00272 2.00383 2.01155 2.01311 2.01331 2.01546 2.02298 2.02404 2.02473 2.02788 2.03156 2.03196 2.03353 2.03652 2.03782 2.03919 2.03976 2.04061 2.04147 2.04247 2.04597 2.05221 2.05295 2.05479 2.06214 2.06488 2.06716 2.06898 2.07016 2.07063 2.07672 2.08208 2.08397 2.08856 2.08927 2.09320 2.10087 2.10353 2.10544 2.10850 2.11111 2.11673 2.11897 2.12146 2.12407 2.12509 2.12616 2.12697 2.13353 2.13429 2.13620 2.13669 2.14673 2.15145 2.15350 2.15407 2.15540 2.15575 2.15734 2.15923 2.16040 2.16285 2.16370 2.16742 2.17139 2.17363 2.17371 2.17477 2.17573 2.17981 2.18759 2.19452 2.20177 2.20230 2.20374 2.20482 2.21172 2.22317 2.22893 2.23325 2.23423 2.24154 2.24617 2.24816 2.25196 2.25765 2.26349 2.26525 2.26830 2.27021 2.27450 2.27871 2.27951 2.28100 2.28505 2.28587 2.28904 2.29146 2.29768 2.31782 2.31987 2.33045 2.33160 2.33338 2.33916 2.37013 2.37215 2.37275 2.37352 2.37994 2.38059 2.38289 2.38394 2.38784 2.38841 2.39247 2.39509 2.40676 2.40892 2.41151 2.41258 2.41354 2.41444 2.41533 2.42264 2.42540 2.42656 2.42889 2.43017 2.43303 2.43463 2.43840 2.43890 2.44453 2.44685 2.44814 2.45062 2.45730 2.46044 2.46155 2.46375 2.46497 2.46592 2.46830 2.47092 2.47658 2.47878 2.48674 2.48793 2.48943 2.49463 2.50024 2.50117 2.50457 2.50654 2.51160 2.51622 2.51686 2.51777 2.52301 2.53065 2.53348 2.53533 2.53938 2.55467 2.56025 2.56140 2.56328 2.56675 2.57040 2.57896 2.58798 2.59038 2.59209 2.59515 2.60106 2.62132 2.62474 2.63006 2.63426 2.63856 2.65239 2.66108 2.66306 2.67066 2.68385 2.68713 2.68868 2.69356 2.69564 2.70034 2.70567 2.70858 2.71235 2.71344 2.71802 2.71902 2.72136 2.72585 2.73025 2.73101 2.73250 2.74069 2.74792 2.74947 2.75285 2.75462 2.75539 2.75624 2.76435 2.77880 2.78177 2.78450 2.78666 2.80223 2.81046 2.81189 2.81335 2.82099 2.82650 2.83236 2.83510 2.83536 2.84161 2.84737 2.84921 2.85086 2.85386 2.85639 2.85849 2.86014 2.86075 2.87493 2.87868 2.87979 2.88118 2.89584 2.89739 2.89774 2.90785 2.94115 2.94273 2.94451 2.98038 2.98918 2.99853 3.00474 3.01104 3.01717 3.02369 3.02634 3.03086 3.04159 3.04855 3.05440 3.06188 3.08447 3.09771 3.10692 3.12187 3.12427 3.12815 3.13259 3.13654 3.14330 3.23776 3.24145 3.25468 3.26443 3.27249 3.28799 3.28886 3.29057 3.29279 4.04704 4.05920 4.08843 4.09045 4.09361 4.14453 4.15071 4.15754 4.16051 4.16618 4.18751 4.22168 4.23585 4.24553 4.25069 4.25320 4.25546 4.26768 4.27783 4.29665 4.29838 4.30502 4.30819 4.32330 4.33571 4.34708 4.35381 4.36218 4.36681 4.37832 4.38298 4.38626 4.40507 4.41859 4.42292 4.42750 4.43203 4.43639 4.44137 4.44532 4.53169 4.53594 4.54557 4.54679 4.55455 4.57846 4.58090 4.58866 4.59634 4.62763 4.62995 4.63471 4.64157 4.65998 4.66599 4.67027 4.67385 4.68015 4.68391 4.68565 4.69964 4.76064 4.76978 4.77715 4.78617 4.80031 4.81235 4.82082 4.83821 4.84135 4.86811 4.87328 4.87796 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 -0.540226 -0.597826 -0.563627 0.590111 -0.430306 -0.585906 0.012227 -0.620976 -0.571812 -0.222065 -0.429359 -0.579709 -0.271467 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