Entering Gaussian System, Link 0=g16 Input=dce-dia-m062x-imineH-6-conf1-ts1-freq.com Output=dce-dia-m062x-imineH-6-conf1-ts1-freq.log Initial command: /home/prog/g16/l1.exe "/scratch/manu/Gau-1130666.inp" -scrdir="/scratch/manu/" Entering Link 1 = /home/prog/g16/l1.exe PID= 1130670. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 10-Dec-2025 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=16GB --------------------------------------------------------------------- #p gen integral=grid=ultrafine m062x scrf(SMD,solvent=dichloroethane) --------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,70=32201,72=10,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Dec 10 13:54:19 2025, MaxMem= 2147483648 cpu: 0.5 elap: 0.0 (Enter /home/prog/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C 3.01 2.55639 0.57347 C 1.66433 2.28256 0.739 C 0.98429 1.54196 -0.22655 C 1.64245 1.10333 -1.37105 C 2.98984 1.38092 -1.5228 C 3.67985 2.09931 -0.5544 H 3.53493 3.13104 1.32444 H 1.13848 2.63915 1.61773 H 1.12232 0.5572 -2.14501 H 3.50204 1.0398 -2.41252 H 4.73118 2.3156 -0.68578 N -0.38099 1.2747 0.00309 H -0.79521 1.80196 0.76062 C -1.14887 0.37684 -0.60514 C -2.59276 0.35208 -0.42799 C -3.34759 -0.40017 -1.3346 C -3.24765 1.03562 0.60128 C -4.72384 -0.46275 -1.22029 H -2.84614 -0.92855 -2.13756 C -4.62521 0.96695 0.71498 H -2.70305 1.6326 1.32366 C -5.36493 0.21914 -0.19299 H -5.29854 -1.03919 -1.9323 H -5.12514 1.50143 1.51121 H -6.44166 0.17125 -0.1012 H -0.74552 -0.06576 -1.5052 C -0.67711 -1.60498 0.44005 H -1.4887 -2.09454 -0.08216 C 0.6887 -1.76195 0.08014 C 1.50894 -1.28719 1.12549 C 1.2512 -2.27237 -1.10177 C 2.88408 -1.29276 0.985 C 2.62382 -2.28134 -1.22465 H 0.61887 -2.6624 -1.89059 C 3.43248 -1.78551 -0.19366 H 3.52632 -0.93075 1.77785 H 3.08595 -2.68024 -2.11775 H 4.50805 -1.80117 -0.31405 C -0.76865 -1.23359 1.88891 H -1.51146 -0.45703 2.08693 H -1.10496 -2.11098 2.45016 C 0.67026 -0.84166 2.29116 H 0.98363 -1.32195 3.21843 H 0.77383 0.23456 2.44999 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 NAtoms= 44 NQM= 44 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 14 1 12 12 12 12 12 1 12 AtmWgt= 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 2 1 0 0 0 0 0 1 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 7.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 1 1 12 1 12 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 1 0 1 1 1 1 0 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 1 12 1 1 1 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 0 1 0 1 1 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Dec 10 13:54:19 2025, MaxMem= 2147483648 cpu: 1.9 elap: 0.1 (Enter /home/prog/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009996 2.556391 0.573469 2 6 0 1.664330 2.282559 0.738996 3 6 0 0.984292 1.541962 -0.226554 4 6 0 1.642445 1.103327 -1.371047 5 6 0 2.989841 1.380918 -1.522796 6 6 0 3.679851 2.099308 -0.554401 7 1 0 3.534925 3.131036 1.324435 8 1 0 1.138477 2.639150 1.617727 9 1 0 1.122318 0.557198 -2.145009 10 1 0 3.502041 1.039800 -2.412524 11 1 0 4.731185 2.315603 -0.685782 12 7 0 -0.380992 1.274705 0.003085 13 1 0 -0.795211 1.801956 0.760620 14 6 0 -1.148869 0.376844 -0.605143 15 6 0 -2.592756 0.352076 -0.427986 16 6 0 -3.347588 -0.400169 -1.334595 17 6 0 -3.247649 1.035623 0.601282 18 6 0 -4.723839 -0.462753 -1.220292 19 1 0 -2.846142 -0.928554 -2.137556 20 6 0 -4.625215 0.966948 0.714981 21 1 0 -2.703052 1.632598 1.323662 22 6 0 -5.364927 0.219140 -0.192987 23 1 0 -5.298545 -1.039191 -1.932297 24 1 0 -5.125141 1.501431 1.511207 25 1 0 -6.441660 0.171245 -0.101197 26 1 0 -0.745522 -0.065762 -1.505195 27 6 0 -0.677111 -1.604979 0.440052 28 1 0 -1.488702 -2.094542 -0.082163 29 6 0 0.688695 -1.761946 0.080139 30 6 0 1.508937 -1.287188 1.125491 31 6 0 1.251201 -2.272370 -1.101774 32 6 0 2.884079 -1.292763 0.984996 33 6 0 2.623820 -2.281339 -1.224645 34 1 0 0.618867 -2.662401 -1.890585 35 6 0 3.432479 -1.785507 -0.193664 36 1 0 3.526320 -0.930749 1.777848 37 1 0 3.085948 -2.680241 -2.117750 38 1 0 4.508045 -1.801173 -0.314052 39 6 0 -0.768647 -1.233586 1.888907 40 1 0 -1.511461 -0.457031 2.086929 41 1 0 -1.104965 -2.110984 2.450160 42 6 0 0.670259 -0.841655 2.291156 43 1 0 0.983633 -1.321948 3.218433 44 1 0 0.773831 0.234560 2.449988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383185 0.000000 3 C 2.402619 1.393995 0.000000 4 C 2.786168 2.417302 1.391197 0.000000 5 C 2.403429 2.772298 2.393409 1.384038 0.000000 6 C 1.389144 2.401829 2.772031 2.410376 1.389240 7 H 1.081535 2.135832 3.381782 3.867649 3.386260 8 H 2.144739 1.084365 2.151503 3.397868 3.856628 9 H 3.866552 3.404135 2.160852 1.080651 2.133848 10 H 3.385013 3.854051 3.371897 2.132324 1.081816 11 H 2.146202 3.381817 3.853390 3.388143 2.146278 12 N 3.669722 2.395971 1.410022 2.451919 3.701636 13 H 3.883787 2.506150 2.051521 3.312741 4.440482 14 C 4.841044 3.654114 2.459920 2.984262 4.356509 15 C 6.103503 4.817820 3.775139 4.403484 5.781221 16 C 7.266418 6.051126 4.874917 5.211742 6.585643 17 C 6.439847 5.069650 4.341776 5.273299 6.598274 18 C 8.493822 7.223867 6.131000 6.557813 7.936718 19 H 7.334088 6.239403 4.942429 4.986330 6.306369 20 C 7.800180 6.425713 5.716966 6.607093 7.947836 21 H 5.835675 4.454022 4.000986 5.140518 6.369827 22 C 8.728662 7.384900 6.485643 7.160508 8.539337 23 H 9.393558 8.164034 7.003281 7.285789 8.644187 24 H 8.256679 6.877746 6.351900 7.366552 8.664446 25 H 9.771279 8.418470 7.552440 8.236143 9.614440 26 H 5.029955 4.044551 2.685508 2.662170 4.005762 27 C 5.561435 4.548040 3.620478 3.999418 5.120048 28 H 6.503792 5.456641 4.400081 4.657432 5.849068 29 C 4.927458 4.212360 3.331253 3.350428 4.212157 30 C 4.163052 3.593970 3.179209 3.459059 4.040457 31 C 5.405250 4.930161 3.922548 3.408946 4.067756 32 C 3.873138 3.785661 3.621148 3.582435 3.667257 33 C 5.175517 5.060205 4.278068 3.527108 3.692559 34 H 6.246987 5.697396 4.536431 3.936793 4.701618 35 C 4.429341 4.532700 4.131192 3.596639 3.462480 36 H 3.725220 3.856367 4.073553 4.195473 4.065202 37 H 5.888187 5.900117 5.081395 4.117846 4.105633 38 H 4.692569 5.086501 4.858090 4.214857 3.727158 39 C 5.511120 4.427748 3.905334 4.679939 5.709779 40 H 5.640465 4.405443 3.946766 4.933502 6.055567 41 H 6.499174 5.468116 4.987365 5.699270 6.689185 42 C 4.468952 3.627408 3.481251 4.259088 4.986634 43 H 5.113071 4.427576 4.479946 5.232525 5.814603 44 H 3.729967 2.813322 2.986213 4.013671 4.691252 6 7 8 9 10 6 C 0.000000 7 H 2.148369 0.000000 8 H 3.386466 2.463927 0.000000 9 H 3.383654 4.947965 4.300345 0.000000 10 H 2.146344 4.282431 4.938348 2.442857 0.000000 11 H 1.081364 2.477285 4.279998 4.271446 2.473885 12 N 4.181053 4.530600 2.603376 2.718283 4.579115 13 H 4.673744 4.564474 2.274791 3.697164 5.395934 14 C 5.126987 5.766001 3.910388 2.749910 5.033597 15 C 6.512634 6.952846 4.830916 4.097806 6.446542 16 C 7.499399 8.179782 6.170773 4.642562 7.081868 17 C 7.103329 7.135616 4.779389 5.183398 7.391979 18 C 8.810765 9.359388 7.214077 6.006076 8.446549 19 H 7.366336 8.317672 6.535124 4.237474 6.652026 20 C 8.477481 8.464195 6.068884 6.432851 8.708552 21 H 6.669812 6.415425 3.982081 5.274620 7.267302 22 C 9.245197 9.486257 7.171429 6.782995 9.177306 23 H 9.610430 10.296955 8.219983 6.619757 9.055558 24 H 9.063778 8.814036 6.366998 7.300016 9.488785 25 H 10.313477 10.503573 8.154982 7.844736 10.245673 26 H 5.017516 6.045540 4.540776 2.070330 4.481886 27 C 5.804636 6.399470 4.764022 3.820405 5.709410 28 H 6.672730 7.383902 5.674463 4.254936 6.337365 29 C 4.925336 5.795737 4.683602 3.243107 4.688077 30 C 4.359273 4.864659 3.974376 3.774573 4.680266 31 C 5.030857 6.348124 5.615285 3.018510 4.213646 32 C 3.809087 4.484286 4.348266 4.040184 4.167238 33 C 4.555710 6.051589 5.873375 3.340490 3.634872 34 H 5.816260 7.239037 6.378455 3.268641 4.721377 35 C 3.909362 5.146602 5.302940 3.825292 3.593124 36 H 3.826774 4.087023 4.297861 4.835496 4.630645 37 H 5.063681 6.769133 6.785452 3.786502 3.754828 38 H 3.994675 5.287560 5.899341 4.514141 3.672432 39 C 6.071826 6.155427 4.325361 4.801576 6.473745 40 H 6.360913 6.238721 4.102275 5.086723 6.900781 41 H 7.046163 7.090459 5.318811 5.761559 7.402543 42 C 5.079774 4.992308 3.576135 4.673404 5.803746 43 H 5.762713 5.470410 4.275106 5.684798 6.605143 44 H 4.576963 4.156932 2.570540 4.619474 5.633433 11 12 13 14 15 11 H 0.000000 12 N 5.262353 0.000000 13 H 5.735588 1.011647 0.000000 14 C 6.191956 1.328808 2.005325 0.000000 15 C 7.586963 2.434947 2.597326 1.454925 0.000000 16 C 8.547687 3.659957 3.969119 2.443402 1.399137 17 C 8.182706 2.938149 2.574317 2.508850 1.398397 18 C 9.869268 4.834846 4.948438 3.723405 2.415204 19 H 8.369474 3.938738 4.478998 2.633076 2.151011 20 C 9.556319 4.314503 3.920236 3.765094 2.411500 21 H 7.731251 2.695176 1.996386 2.777173 2.172596 22 C 10.323250 5.098261 4.929196 4.239090 2.785288 23 H 10.649128 5.769068 5.966903 4.581081 3.394093 24 H 10.130982 4.983251 4.404769 4.642669 3.390348 25 H 11.391772 6.161185 5.940062 5.320702 3.866982 26 H 6.027989 2.050522 2.936794 1.081056 2.178816 27 C 6.774078 2.927662 3.424021 2.289675 2.872847 28 H 7.648577 3.547691 4.046469 2.548871 2.706376 29 C 5.792648 3.220468 3.920004 2.901840 3.936394 30 C 5.161753 3.375637 3.871051 3.581624 4.682346 31 C 5.773459 4.057895 4.925083 3.609060 4.702947 32 C 4.384473 4.268106 4.812983 4.645514 5.890478 33 C 5.085591 4.814734 5.683691 4.656490 5.897644 34 H 6.568351 4.481797 5.381356 3.743563 4.641206 35 C 4.329887 4.893482 5.626181 5.082699 6.397470 36 H 4.249703 4.825028 5.213258 5.407942 6.629814 37 H 5.451220 5.670909 6.590789 5.437594 6.655669 38 H 4.139543 5.784832 6.500922 6.068704 7.420973 39 C 7.033770 3.161981 3.238557 2.993048 3.348088 40 H 7.371978 2.935860 2.715719 2.841491 2.854584 41 H 7.968027 4.239717 4.273358 3.940316 4.069879 42 C 5.943194 3.289282 3.388041 3.630773 4.412028 43 H 6.520646 4.352387 4.354757 4.696083 5.374875 44 H 5.461176 2.898767 2.787936 3.612595 4.430627 16 17 18 19 20 16 C 0.000000 17 C 2.412282 0.000000 18 C 1.382407 2.782517 0.000000 19 H 1.084152 3.394176 2.141049 0.000000 20 C 2.775266 1.383955 2.408122 3.859404 0.000000 21 H 3.407917 1.083881 3.865977 4.308132 2.123274 22 C 2.399264 2.404241 1.389722 3.382725 1.389531 23 H 2.138184 3.863942 1.081443 2.463463 3.389107 24 H 3.856730 2.137736 3.388237 4.940864 1.081468 25 H 3.379507 3.382652 2.145981 4.275987 2.144472 26 H 2.629007 3.451222 4.008214 2.357307 4.587776 27 C 3.425257 3.688691 4.520778 3.436031 4.719949 28 H 2.809794 3.654986 3.797918 2.725218 4.454871 29 C 4.488595 4.857241 5.716165 4.255324 6.007289 30 C 5.515855 5.319338 6.710431 5.453697 6.548089 31 C 4.970735 5.838054 6.244186 4.434738 6.951694 32 C 6.709016 6.570137 7.964460 6.535932 7.846572 33 C 6.261677 6.986444 7.569370 5.708232 8.176920 34 H 4.599955 5.902095 5.816550 3.882462 6.889234 35 C 7.013572 7.294849 8.326414 6.628285 8.563181 36 H 7.564352 7.151055 8.790506 7.479216 8.436733 37 H 6.870404 7.830404 8.167953 6.185345 8.988236 38 H 8.044581 8.308793 9.372317 7.626972 9.598846 39 C 4.211471 3.598991 5.089680 4.541083 4.592774 40 H 3.883481 2.729379 4.610544 4.455332 3.688553 41 H 4.720235 4.232089 5.411574 5.047472 4.987652 42 C 5.429924 4.661529 6.447490 5.655627 5.813555 43 H 6.351316 5.505576 7.281190 6.596101 6.554807 44 H 5.631345 4.497968 6.646922 5.958406 5.718071 21 22 23 24 25 21 H 0.000000 22 C 3.373969 0.000000 23 H 4.947354 2.147790 0.000000 24 H 2.432878 2.146170 4.282820 0.000000 25 H 4.259456 1.081699 2.474832 2.470317 0.000000 26 H 3.836507 4.810609 4.675468 5.543991 5.871403 27 C 3.920090 5.069888 5.225496 5.530111 6.056232 28 H 4.164440 4.515587 4.364821 5.356635 5.446645 29 C 4.957139 6.375393 6.357619 6.818964 7.389998 30 C 5.128867 7.159428 7.466819 7.206675 8.175805 31 C 6.063632 7.127879 6.716373 7.856652 8.133420 32 C 6.315732 8.468742 8.690813 8.498942 9.502239 33 C 7.084373 8.434263 8.050315 9.046581 9.458342 34 H 6.309798 6.854991 6.136148 7.867866 7.815529 35 C 7.185434 9.022913 8.933679 9.324345 10.066581 36 H 6.751452 9.179363 9.573671 8.990794 10.203226 37 H 7.997276 9.139388 8.545593 9.903418 10.147550 38 H 8.153086 10.078288 9.968377 10.345870 11.127973 39 C 3.503774 5.250760 5.929533 5.157714 6.173908 40 H 2.523691 4.528181 5.552936 4.150387 5.430422 41 H 4.223421 5.528380 6.159609 5.485708 6.340213 42 C 4.293856 6.612089 7.314588 6.299606 7.571573 43 H 5.090299 7.370004 8.128698 6.942853 8.269495 44 H 3.913034 6.683555 7.596092 6.106074 7.653487 26 27 28 29 30 26 H 0.000000 27 C 2.481503 0.000000 28 H 2.587138 1.082155 0.000000 29 C 2.728975 1.421127 2.208624 0.000000 30 C 3.673551 2.312925 3.331079 1.411011 0.000000 31 C 3.003127 2.557543 2.928873 1.404943 2.449024 32 C 4.569528 3.616147 4.571968 2.420457 1.382312 33 C 4.042271 3.758301 4.272352 2.391012 2.784679 34 H 2.958482 2.868723 2.834555 2.167821 3.432222 35 C 4.704607 4.162081 4.932135 2.757512 2.385059 36 H 5.456666 4.462412 5.473984 3.409578 2.149989 37 H 4.678770 4.675377 5.041238 3.379468 3.866028 38 H 5.659544 5.243378 6.008395 3.839839 3.366172 39 C 3.589467 1.498497 2.268224 2.382153 2.402721 40 H 3.693658 2.173966 2.717889 3.251261 3.276634 41 H 4.467322 2.116515 2.561286 2.992665 3.043989 42 C 4.125376 2.413432 3.444341 2.394968 1.503548 43 H 5.184654 3.249243 4.195626 3.182684 2.158138 44 H 4.247599 3.086904 4.117713 3.099914 2.147182 31 32 33 34 35 31 C 0.000000 32 C 2.824983 0.000000 33 C 1.378137 2.434652 0.000000 34 H 1.083602 3.908460 2.146747 0.000000 35 C 2.412400 1.390244 1.400964 3.400720 0.000000 36 H 3.907472 1.082655 3.413732 4.990922 2.150878 37 H 2.136554 3.404832 1.081814 2.477582 2.150056 38 H 3.383721 2.140858 2.147101 4.284026 1.082396 39 C 3.755400 3.763371 4.722375 4.272150 4.721353 40 H 4.592993 4.607980 5.603139 5.022208 5.604328 41 H 4.265419 4.327663 5.238039 4.702949 5.261572 42 C 3.727789 2.609703 4.271996 4.561219 3.833412 43 H 4.431601 2.932710 4.832348 5.294519 4.225416 44 H 4.373510 2.988656 4.822358 5.220821 4.258870 36 37 38 39 40 36 H 0.000000 37 H 4.293056 0.000000 38 H 2.469305 2.459359 0.000000 39 C 4.307062 5.744912 5.746187 0.000000 40 H 5.069436 6.614995 6.618601 1.092714 0.000000 41 H 4.826361 6.225240 6.264402 1.094505 1.741475 42 C 2.903189 5.352981 4.736706 1.544624 2.224758 43 H 2.948488 5.894026 5.012942 2.201348 2.872956 44 H 3.063644 5.891195 5.072325 2.202159 2.415092 41 42 43 44 41 H 0.000000 42 C 2.188127 0.000000 43 H 2.361157 1.090288 0.000000 44 H 3.005237 1.092792 1.748497 0.000000 Stoichiometry C22H21N(1+,2) Framework group C1[X(C22H21N)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009996 2.556391 0.573469 2 6 0 1.664330 2.282559 0.738996 3 6 0 0.984292 1.541962 -0.226554 4 6 0 1.642445 1.103327 -1.371047 5 6 0 2.989841 1.380918 -1.522796 6 6 0 3.679851 2.099308 -0.554401 7 1 0 3.534925 3.131036 1.324435 8 1 0 1.138477 2.639150 1.617727 9 1 0 1.122318 0.557198 -2.145009 10 1 0 3.502041 1.039800 -2.412524 11 1 0 4.731185 2.315603 -0.685782 12 7 0 -0.380992 1.274705 0.003085 13 1 0 -0.795211 1.801956 0.760620 14 6 0 -1.148869 0.376844 -0.605143 15 6 0 -2.592756 0.352076 -0.427986 16 6 0 -3.347588 -0.400169 -1.334595 17 6 0 -3.247649 1.035623 0.601282 18 6 0 -4.723839 -0.462753 -1.220292 19 1 0 -2.846142 -0.928554 -2.137556 20 6 0 -4.625215 0.966948 0.714981 21 1 0 -2.703052 1.632598 1.323662 22 6 0 -5.364927 0.219140 -0.192987 23 1 0 -5.298545 -1.039191 -1.932297 24 1 0 -5.125141 1.501431 1.511207 25 1 0 -6.441660 0.171245 -0.101197 26 1 0 -0.745522 -0.065762 -1.505195 27 6 0 -0.677111 -1.604979 0.440052 28 1 0 -1.488702 -2.094542 -0.082163 29 6 0 0.688695 -1.761946 0.080139 30 6 0 1.508937 -1.287188 1.125491 31 6 0 1.251201 -2.272370 -1.101774 32 6 0 2.884079 -1.292763 0.984996 33 6 0 2.623820 -2.281339 -1.224645 34 1 0 0.618867 -2.662401 -1.890585 35 6 0 3.432479 -1.785507 -0.193664 36 1 0 3.526320 -0.930749 1.777848 37 1 0 3.085948 -2.680241 -2.117750 38 1 0 4.508045 -1.801173 -0.314052 39 6 0 -0.768647 -1.233586 1.888907 40 1 0 -1.511461 -0.457031 2.086929 41 1 0 -1.104965 -2.110984 2.450160 42 6 0 0.670259 -0.841655 2.291156 43 1 0 0.983633 -1.321948 3.218433 44 1 0 0.773831 0.234560 2.449988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4883570 0.1906344 0.1702224 Leave Link 202 at Wed Dec 10 13:54:19 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /home/prog/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 12 1 2 3 4 5 6 14 15 16 Centers: 17 18 20 22 27 29 30 31 32 33 Centers: 35 39 42 7 8 9 10 11 13 19 Centers: 21 23 24 25 26 28 34 36 37 38 Centers: 40 41 43 44 Def2TZVP **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 954 symmetry adapted cartesian basis functions of A symmetry. There are 839 symmetry adapted basis functions of A symmetry. 839 basis functions, 1341 primitive gaussians, 954 cartesian basis functions 80 alpha electrons 79 beta electrons nuclear repulsion energy 1863.4893386850 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiChloroEthane, Eps= 10.125000 Eps(inf)= 2.087447 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 44 GePol: Total number of spheres = 44 GePol: Number of exposed spheres = 44 (100.00%) GePol: Number of points = 3162 GePol: Average weight of points = 0.10 GePol: Minimum weight of points = 0.74D-10 GePol: Maximum weight of points = 0.17992 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.83% GePol: Cavity surface area = 329.004 Ang**2 GePol: Cavity volume = 326.315 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0109822409 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1863.4783564441 Hartrees. Leave Link 301 at Wed Dec 10 13:54:20 2025, MaxMem= 2147483648 cpu: 0.9 elap: 0.1 (Enter /home/prog/g16/l302.exe) 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. One-electron integral symmetry used in STVInt NBasis= 839 RedAO= T EigKep= 5.22D-06 NBF= 839 NBsUse= 839 1.00D-06 EigRej= -1.00D+00 NBFU= 839 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 941 941 941 941 941 MxSgAt= 44 MxSgA2= 44. Leave Link 302 at Wed Dec 10 13:54:21 2025, MaxMem= 2147483648 cpu: 25.6 elap: 1.6 (Enter /home/prog/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 13:54:21 2025, MaxMem= 2147483648 cpu: 1.9 elap: 0.2 (Enter /home/prog/g16/l401.exe) ExpMin= 9.52D-02 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -905.038417086558 JPrj=0 DoOrth=F DoCkMO=F. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Leave Link 401 at Wed Dec 10 13:54:28 2025, MaxMem= 2147483648 cpu: 108.2 elap: 6.8 (Enter /home/prog/g16/l502.exe) Integral symmetry usage will be decided dynamically. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2145638710 LenY= 2144727640 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 29994732. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2817 818. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2833. Iteration 1 A^-1*A deviation from orthogonality is 6.55D-15 for 2557 2514. E= -904.965568344489 DIIS: error= 1.52D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -904.965568344489 IErMin= 1 ErrMin= 1.52D-02 ErrMax= 1.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D+00 BMatP= 2.44D+00 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 GapD= 0.176 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.27D-03 MaxDP=3.90D-01 OVMax= 2.06D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-03 CP: 9.67D-01 E= -905.238378210239 Delta-E= -0.272809865749 Rises=F Damp=T DIIS: error= 4.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -905.238378210239 IErMin= 2 ErrMin= 4.02D-03 ErrMax= 4.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-01 BMatP= 2.44D+00 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.02D-02 Coeff-Com: -0.194D+00 0.119D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.186D+00 0.119D+01 Gap= 0.183 Goal= None Shift= 0.000 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=1.34D-01 DE=-2.73D-01 OVMax= 1.61D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-03 CP: 9.35D-01 1.46D+00 E= -905.475909025405 Delta-E= -0.237530815166 Rises=F Damp=F DIIS: error= 4.62D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -905.475909025405 IErMin= 2 ErrMin= 4.02D-03 ErrMax= 4.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-02 BMatP= 2.30D-01 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.62D-02 Coeff-Com: -0.139D+00 0.482D+00 0.658D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D+00 0.460D+00 0.673D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=2.93D-02 DE=-2.38D-01 OVMax= 5.99D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.71D-04 CP: 9.30D-01 1.52D+00 8.94D-01 E= -905.492363152945 Delta-E= -0.016454127540 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -905.492363152945 IErMin= 4 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 7.69D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: -0.489D-01 0.121D+00 0.334D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.670D-01 0.933D+00 Coeff: -0.481D-01 0.119D+00 0.329D+00 0.600D+00 Gap= 0.168 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=2.37D-02 DE=-1.65D-02 OVMax= 2.14D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.40D-05 CP: 9.31D-01 1.52D+00 9.20D-01 7.05D-01 E= -905.495417766971 Delta-E= -0.003054614026 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -905.495417766971 IErMin= 5 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 1.22D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: -0.815D-02 0.141D-01 0.652D-01 0.196D+00 0.733D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.813D-02 0.141D-01 0.650D-01 0.195D+00 0.734D+00 Gap= 0.169 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=2.97D-03 DE=-3.05D-03 OVMax= 5.49D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 9.30D-01 1.52D+00 9.16D-01 7.58D-01 9.48D-01 E= -905.495553453318 Delta-E= -0.000135686347 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -905.495553453318 IErMin= 6 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-05 BMatP= 3.56D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.169D-02-0.620D-02-0.968D-02 0.119D-01 0.253D+00 0.749D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.169D-02-0.619D-02-0.966D-02 0.119D-01 0.253D+00 0.749D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.11D-03 DE=-1.36D-04 OVMax= 2.52D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 9.30D-01 1.52D+00 9.14D-01 7.72D-01 1.04D+00 CP: 1.22D+00 E= -905.495594220218 Delta-E= -0.000040766900 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -905.495594220218 IErMin= 7 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 6.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.363D-02-0.748D-02-0.293D-01-0.676D-01-0.175D+00 0.254D+00 Coeff-Com: 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.362D-02-0.747D-02-0.292D-01-0.675D-01-0.175D+00 0.253D+00 Coeff: 0.102D+01 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.48D-03 DE=-4.08D-05 OVMax= 3.87D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.90D-06 CP: 9.30D-01 1.51D+00 9.13D-01 7.87D-01 1.09D+00 CP: 1.56D+00 1.72D+00 E= -905.495618353773 Delta-E= -0.000024133554 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -905.495618353773 IErMin= 8 ErrMin= 6.23D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-06 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.301D-03-0.488D-02-0.139D-01-0.863D-01-0.112D+00 Coeff-Com: 0.276D+00 0.942D+00 Coeff: 0.363D-03-0.301D-03-0.488D-02-0.139D-01-0.863D-01-0.112D+00 Coeff: 0.276D+00 0.942D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.87D-06 MaxDP=5.49D-04 DE=-2.41D-05 OVMax= 1.90D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 9.29D-01 1.51D+00 9.12D-01 7.92D-01 1.10D+00 CP: 1.66D+00 2.24D+00 1.50D+00 E= -905.495623971418 Delta-E= -0.000005617645 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -905.495623971418 IErMin= 9 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 4.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.245D-02 0.709D-02 0.174D-01 0.155D-01-0.144D+00 Coeff-Com: -0.198D+00 0.395D+00 0.906D+00 Coeff: -0.108D-02 0.245D-02 0.709D-02 0.174D-01 0.155D-01-0.144D+00 Coeff: -0.198D+00 0.395D+00 0.906D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=4.94D-04 DE=-5.62D-06 OVMax= 1.65D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 9.29D-01 1.51D+00 9.12D-01 7.97D-01 1.10D+00 CP: 1.72D+00 2.55D+00 1.93D+00 1.67D+00 E= -905.495625919984 Delta-E= -0.000001948566 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -905.495625919984 IErMin=10 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-03 0.612D-03 0.214D-02 0.681D-02 0.170D-01-0.118D-01 Coeff-Com: -0.808D-01-0.104D+00 0.196D+00 0.975D+00 Coeff: -0.302D-03 0.612D-03 0.214D-02 0.681D-02 0.170D-01-0.118D-01 Coeff: -0.808D-01-0.104D+00 0.196D+00 0.975D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=2.59D-04 DE=-1.95D-06 OVMax= 9.04D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 9.10D-07 CP: 9.29D-01 1.51D+00 9.11D-01 7.98D-01 1.10D+00 CP: 1.73D+00 2.67D+00 2.08D+00 2.08D+00 1.60D+00 E= -905.495626334315 Delta-E= -0.000000414331 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -905.495626334315 IErMin=11 ErrMin= 6.92D-06 ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.509D-03-0.146D-02-0.266D-02-0.426D-03 0.331D-01 Coeff-Com: 0.379D-01-0.142D+00-0.190D+00 0.267D+00 0.998D+00 Coeff: 0.215D-03-0.509D-03-0.146D-02-0.266D-02-0.426D-03 0.331D-01 Coeff: 0.379D-01-0.142D+00-0.190D+00 0.267D+00 0.998D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.55D-04 DE=-4.14D-07 OVMax= 6.16D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 9.29D-01 1.51D+00 9.11D-01 7.98D-01 1.10D+00 CP: 1.74D+00 2.71D+00 2.14D+00 2.32D+00 2.08D+00 CP: 1.66D+00 E= -905.495626457923 Delta-E= -0.000000123608 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -905.495626457923 IErMin=12 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 7.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.303D-03-0.990D-03-0.234D-02-0.411D-02 0.114D-01 Coeff-Com: 0.330D-01-0.253D-01-0.105D+00-0.138D+00 0.330D+00 0.902D+00 Coeff: 0.136D-03-0.303D-03-0.990D-03-0.234D-02-0.411D-02 0.114D-01 Coeff: 0.330D-01-0.253D-01-0.105D+00-0.138D+00 0.330D+00 0.902D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.10D-07 MaxDP=1.21D-04 DE=-1.24D-07 OVMax= 2.95D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 9.29D-01 1.51D+00 9.11D-01 7.98D-01 1.10D+00 CP: 1.74D+00 2.74D+00 2.17D+00 2.43D+00 2.28D+00 CP: 2.02D+00 1.57D+00 E= -905.495626483304 Delta-E= -0.000000025381 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -905.495626483304 IErMin=13 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-04 0.516D-04 0.123D-03 0.170D-03-0.538D-03-0.571D-02 Coeff-Com: -0.166D-04 0.238D-01 0.187D-01-0.959D-01-0.142D+00 0.199D+00 Coeff-Com: 0.100D+01 Coeff: -0.214D-04 0.516D-04 0.123D-03 0.170D-03-0.538D-03-0.571D-02 Coeff: -0.166D-04 0.238D-01 0.187D-01-0.959D-01-0.142D+00 0.199D+00 Coeff: 0.100D+01 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=7.42D-05 DE=-2.54D-08 OVMax= 1.46D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 9.17D-08 CP: 9.29D-01 1.51D+00 9.11D-01 7.98D-01 1.10D+00 CP: 1.74D+00 2.75D+00 2.18D+00 2.47D+00 2.37D+00 CP: 2.20D+00 1.94D+00 1.64D+00 E= -905.495626488298 Delta-E= -0.000000004994 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -905.495626488298 IErMin=14 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-10 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-04 0.611D-04 0.184D-03 0.424D-03 0.492D-03-0.370D-02 Coeff-Com: -0.496D-02 0.985D-02 0.227D-01-0.306D-03-0.857D-01-0.122D+00 Coeff-Com: 0.262D+00 0.922D+00 Coeff: -0.270D-04 0.611D-04 0.184D-03 0.424D-03 0.492D-03-0.370D-02 Coeff: -0.496D-02 0.985D-02 0.227D-01-0.306D-03-0.857D-01-0.122D+00 Coeff: 0.262D+00 0.922D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=3.48D-05 DE=-4.99D-09 OVMax= 4.73D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 9.29D-01 1.51D+00 9.11D-01 7.98D-01 1.10D+00 CP: 1.74D+00 2.75D+00 2.18D+00 2.49D+00 2.38D+00 CP: 2.25D+00 2.09D+00 1.99D+00 1.44D+00 E= -905.495626489316 Delta-E= -0.000000001018 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -905.495626489316 IErMin=15 ErrMin= 3.59D-07 ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 7.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-05 0.101D-04 0.378D-04 0.125D-03 0.361D-03 0.737D-04 Coeff-Com: -0.167D-02-0.290D-02 0.373D-02 0.260D-01 0.767D-02-0.111D+00 Coeff-Com: -0.173D+00 0.371D+00 0.879D+00 Coeff: -0.466D-05 0.101D-04 0.378D-04 0.125D-03 0.361D-03 0.737D-04 Coeff: -0.167D-02-0.290D-02 0.373D-02 0.260D-01 0.767D-02-0.111D+00 Coeff: -0.173D+00 0.371D+00 0.879D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=1.45D-05 DE=-1.02D-09 OVMax= 2.10D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 9.29D-01 1.51D+00 9.11D-01 7.98D-01 1.10D+00 CP: 1.74D+00 2.75D+00 2.18D+00 2.49D+00 2.39D+00 CP: 2.28D+00 2.16D+00 2.15D+00 1.73D+00 1.62D+00 E= -905.495626489559 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -905.495626489559 IErMin=16 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-05-0.110D-04-0.347D-04-0.682D-04-0.322D-04 0.839D-03 Coeff-Com: 0.805D-03-0.286D-02-0.429D-02 0.601D-02 0.215D-01 0.444D-02 Coeff-Com: -0.935D-01-0.140D+00 0.197D+00 0.101D+01 Coeff: 0.489D-05-0.110D-04-0.347D-04-0.682D-04-0.322D-04 0.839D-03 Coeff: 0.805D-03-0.286D-02-0.429D-02 0.601D-02 0.215D-01 0.444D-02 Coeff: -0.935D-01-0.140D+00 0.197D+00 0.101D+01 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.52D-06 DE=-2.43D-10 OVMax= 5.96D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 9.61D-09 CP: 9.29D-01 1.51D+00 9.11D-01 7.98D-01 1.10D+00 CP: 1.74D+00 2.75D+00 2.18D+00 2.49D+00 2.39D+00 CP: 2.28D+00 2.18D+00 2.19D+00 1.85D+00 2.05D+00 CP: 1.53D+00 E= -905.495626489611 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 8.84D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -905.495626489611 IErMin=17 ErrMin= 8.84D-08 ErrMax= 8.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 4.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-05-0.592D-05-0.207D-04-0.483D-04-0.793D-04 0.323D-03 Coeff-Com: 0.642D-03-0.367D-03-0.249D-02-0.364D-02 0.547D-02 0.271D-01 Coeff-Com: 0.220D-02-0.142D+00-0.144D+00 0.384D+00 0.872D+00 Coeff: 0.260D-05-0.592D-05-0.207D-04-0.483D-04-0.793D-04 0.323D-03 Coeff: 0.642D-03-0.367D-03-0.249D-02-0.364D-02 0.547D-02 0.271D-01 Coeff: 0.220D-02-0.142D+00-0.144D+00 0.384D+00 0.872D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.28D-06 DE=-5.23D-11 OVMax= 2.93D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 5.27D-09 CP: 9.29D-01 1.51D+00 9.11D-01 7.98D-01 1.10D+00 CP: 1.74D+00 2.75D+00 2.18D+00 2.49D+00 2.39D+00 CP: 2.28D+00 2.18D+00 2.20D+00 1.90D+00 2.22D+00 CP: 1.89D+00 1.56D+00 E= -905.495626489690 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -905.495626489690 IErMin=18 ErrMin= 4.00D-08 ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-06 0.162D-05 0.371D-05 0.564D-05-0.237D-04-0.170D-03 Coeff-Com: -0.517D-04 0.859D-03 0.437D-03-0.337D-02-0.559D-02 0.100D-01 Coeff-Com: 0.353D-01 0.340D-02-0.129D+00-0.236D+00 0.359D+00 0.965D+00 Coeff: -0.772D-06 0.162D-05 0.371D-05 0.564D-05-0.237D-04-0.170D-03 Coeff: -0.517D-04 0.859D-03 0.437D-03-0.337D-02-0.559D-02 0.100D-01 Coeff: 0.353D-01 0.340D-02-0.129D+00-0.236D+00 0.359D+00 0.965D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=9.00D-09 MaxDP=2.27D-06 DE=-7.91D-11 OVMax= 1.69D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.92D-09 CP: 9.29D-01 1.51D+00 9.11D-01 7.98D-01 1.10D+00 CP: 1.74D+00 2.75D+00 2.18D+00 2.49D+00 2.39D+00 CP: 2.28D+00 2.18D+00 2.19D+00 1.91D+00 2.29D+00 CP: 2.08D+00 2.07D+00 1.49D+00 E= -905.495626489615 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -905.495626489690 IErMin=19 ErrMin= 1.49D-08 ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 4.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-06 0.106D-05 0.323D-05 0.641D-05 0.117D-05-0.750D-04 Coeff-Com: -0.807D-04 0.269D-03 0.339D-03-0.397D-03-0.215D-02-0.452D-03 Coeff-Com: 0.762D-02 0.190D-01-0.156D-01-0.113D+00-0.225D-02 0.218D+00 Coeff-Com: 0.889D+00 Coeff: -0.472D-06 0.106D-05 0.323D-05 0.641D-05 0.117D-05-0.750D-04 Coeff: -0.807D-04 0.269D-03 0.339D-03-0.397D-03-0.215D-02-0.452D-03 Coeff: 0.762D-02 0.190D-01-0.156D-01-0.113D+00-0.225D-02 0.218D+00 Coeff: 0.889D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.28D-09 MaxDP=4.47D-07 DE= 7.50D-11 OVMax= 5.85D-07 Error on total polarization charges = 0.06149 SCF Done: E(UM062X) = -905.495626490 A.U. after 19 cycles NFock= 19 Conv=0.23D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 = 0.000000000000E+00 KE= 9.009115969219D+02 PE=-5.804974260548D+03 EE= 2.135088680692D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.89 (included in total energy above) Annihilation of the first spin contaminant: S**2 before annihilation 0.7659, after 0.7502 Leave Link 502 at Wed Dec 10 14:21:47 2025, MaxMem= 2147483648 cpu: 26191.1 elap: 1639.3 (Enter /home/prog/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.84220 -10.64704 -10.61316 -10.58985 -10.58231 Alpha occ. eigenvalues -- -10.56858 -10.56839 -10.56635 -10.56310 -10.56282 Alpha occ. eigenvalues -- -10.56224 -10.56082 -10.56062 -10.56006 -10.55903 Alpha occ. eigenvalues -- -10.55787 -10.55756 -10.55732 -10.55416 -10.55397 Alpha occ. eigenvalues -- -10.55336 -10.55243 -10.55055 -1.12761 -1.00537 Alpha occ. eigenvalues -- -0.99553 -0.97841 -0.93596 -0.90557 -0.87674 Alpha occ. eigenvalues -- -0.86906 -0.86800 -0.85714 -0.83097 -0.80652 Alpha occ. eigenvalues -- -0.79058 -0.73411 -0.72292 -0.71608 -0.70311 Alpha occ. eigenvalues -- -0.68679 -0.67853 -0.66578 -0.64756 -0.63291 Alpha occ. eigenvalues -- -0.59868 -0.58379 -0.58017 -0.57404 -0.55681 Alpha occ. eigenvalues -- -0.55386 -0.53859 -0.53491 -0.52731 -0.52521 Alpha occ. eigenvalues -- -0.51166 -0.50800 -0.50665 -0.50426 -0.49445 Alpha occ. eigenvalues -- -0.49234 -0.48236 -0.45954 -0.44894 -0.44417 Alpha occ. eigenvalues -- -0.43933 -0.43807 -0.43533 -0.43020 -0.42339 Alpha occ. eigenvalues -- -0.41999 -0.41859 -0.40607 -0.36272 -0.34788 Alpha occ. eigenvalues -- -0.33312 -0.33121 -0.32294 -0.31156 -0.23776 Alpha virt. eigenvalues -- -0.06729 -0.00057 0.00049 0.00424 0.01034 Alpha virt. eigenvalues -- 0.02719 0.04969 0.05590 0.06160 0.07609 Alpha virt. eigenvalues -- 0.08614 0.09087 0.09559 0.09873 0.10535 Alpha virt. eigenvalues -- 0.11468 0.11847 0.12145 0.12571 0.12863 Alpha virt. eigenvalues -- 0.13378 0.13825 0.14092 0.14543 0.15522 Alpha virt. eigenvalues -- 0.15859 0.16497 0.16635 0.17180 0.17304 Alpha virt. eigenvalues -- 0.18292 0.18496 0.18816 0.19358 0.20147 Alpha virt. eigenvalues -- 0.20237 0.20652 0.21181 0.21274 0.22501 Alpha virt. eigenvalues -- 0.22889 0.23264 0.23365 0.23975 0.24519 Alpha virt. eigenvalues -- 0.24865 0.25040 0.25178 0.25291 0.25783 Alpha virt. eigenvalues -- 0.26024 0.26563 0.26855 0.27054 0.27777 Alpha virt. eigenvalues -- 0.28155 0.28830 0.29222 0.30008 0.30512 Alpha virt. eigenvalues -- 0.31187 0.31407 0.31927 0.32199 0.32566 Alpha virt. eigenvalues -- 0.33207 0.33825 0.33903 0.34446 0.35186 Alpha virt. eigenvalues -- 0.35505 0.35594 0.36028 0.36453 0.36547 Alpha virt. eigenvalues -- 0.36922 0.37353 0.38008 0.38057 0.38890 Alpha virt. eigenvalues -- 0.39673 0.39759 0.40208 0.40662 0.40781 Alpha virt. eigenvalues -- 0.41105 0.41343 0.42304 0.42541 0.42634 Alpha virt. eigenvalues -- 0.43160 0.43788 0.43984 0.44003 0.44230 Alpha virt. eigenvalues -- 0.44754 0.44993 0.45534 0.45930 0.46185 Alpha virt. eigenvalues -- 0.46428 0.47215 0.47394 0.47604 0.48155 Alpha virt. eigenvalues -- 0.48441 0.48896 0.49256 0.49520 0.49932 Alpha virt. eigenvalues -- 0.50362 0.50907 0.51092 0.51742 0.52177 Alpha virt. eigenvalues -- 0.52475 0.52893 0.53514 0.53862 0.54176 Alpha virt. eigenvalues -- 0.55155 0.55337 0.55695 0.56578 0.56756 Alpha virt. eigenvalues -- 0.56996 0.58063 0.58590 0.59046 0.59386 Alpha virt. eigenvalues -- 0.59711 0.60470 0.61049 0.61361 0.62197 Alpha virt. eigenvalues -- 0.62653 0.63508 0.63813 0.64729 0.66259 Alpha virt. eigenvalues -- 0.67500 0.67679 0.67906 0.68523 0.69491 Alpha virt. eigenvalues -- 0.69800 0.70248 0.70571 0.71430 0.71879 Alpha virt. eigenvalues -- 0.72598 0.72840 0.73056 0.73334 0.73929 Alpha virt. eigenvalues -- 0.74384 0.74869 0.75029 0.75557 0.76370 Alpha virt. eigenvalues -- 0.76887 0.77480 0.77807 0.78697 0.79045 Alpha virt. eigenvalues -- 0.79392 0.80114 0.80178 0.81334 0.81656 Alpha virt. eigenvalues -- 0.82273 0.83166 0.83797 0.85184 0.85832 Alpha virt. eigenvalues -- 0.86335 0.87052 0.87609 0.88229 0.88685 Alpha virt. eigenvalues -- 0.88774 0.89859 0.90535 0.90773 0.91494 Alpha virt. eigenvalues -- 0.91739 0.92878 0.93424 0.94155 0.94695 Alpha virt. eigenvalues -- 0.95453 0.96134 0.97031 0.97697 0.98075 Alpha virt. eigenvalues -- 0.98792 1.00234 1.00987 1.01506 1.02966 Alpha virt. eigenvalues -- 1.03628 1.04003 1.04509 1.05047 1.06314 Alpha virt. eigenvalues -- 1.07148 1.08178 1.08349 1.08971 1.09165 Alpha virt. eigenvalues -- 1.10343 1.11403 1.12906 1.13562 1.13958 Alpha virt. eigenvalues -- 1.14419 1.14763 1.15752 1.16178 1.16668 Alpha virt. eigenvalues -- 1.17199 1.17980 1.18818 1.19136 1.19989 Alpha virt. eigenvalues -- 1.20829 1.21611 1.21809 1.22715 1.23031 Alpha virt. eigenvalues -- 1.24178 1.24775 1.25020 1.25274 1.26244 Alpha virt. eigenvalues -- 1.26984 1.27462 1.27815 1.28123 1.28328 Alpha virt. eigenvalues -- 1.29035 1.29573 1.30374 1.30717 1.31196 Alpha virt. eigenvalues -- 1.31655 1.32074 1.32422 1.33219 1.34219 Alpha virt. eigenvalues -- 1.34507 1.35359 1.36256 1.37515 1.38277 Alpha virt. eigenvalues -- 1.39675 1.40453 1.41180 1.42790 1.43258 Alpha virt. eigenvalues -- 1.44495 1.45200 1.45837 1.46397 1.47210 Alpha virt. eigenvalues -- 1.47797 1.48466 1.49076 1.49580 1.50031 Alpha virt. eigenvalues -- 1.50600 1.51137 1.51753 1.52254 1.52937 Alpha virt. eigenvalues -- 1.53341 1.54455 1.55568 1.56391 1.57339 Alpha virt. eigenvalues -- 1.57945 1.58832 1.59301 1.59670 1.60591 Alpha virt. eigenvalues -- 1.60758 1.61222 1.61635 1.62525 1.63260 Alpha virt. eigenvalues -- 1.64111 1.64766 1.65019 1.65356 1.66141 Alpha virt. eigenvalues -- 1.66770 1.67171 1.68510 1.69350 1.70180 Alpha virt. eigenvalues -- 1.70824 1.71271 1.71911 1.72659 1.73058 Alpha virt. eigenvalues -- 1.73394 1.73565 1.73916 1.74110 1.74495 Alpha virt. eigenvalues -- 1.75620 1.75985 1.76764 1.77808 1.78025 Alpha virt. eigenvalues -- 1.78699 1.79835 1.80142 1.80892 1.82418 Alpha virt. eigenvalues -- 1.82978 1.83495 1.84767 1.86012 1.87545 Alpha virt. eigenvalues -- 1.88467 1.88863 1.89561 1.91013 1.91166 Alpha virt. eigenvalues -- 1.92203 1.92954 1.94169 1.95572 1.96082 Alpha virt. eigenvalues -- 1.97084 1.97425 1.98699 1.99305 1.99762 Alpha virt. eigenvalues -- 2.00708 2.00888 2.01970 2.03984 2.04227 Alpha virt. eigenvalues -- 2.04620 2.05358 2.06967 2.07060 2.07997 Alpha virt. eigenvalues -- 2.08766 2.09101 2.09992 2.10926 2.11507 Alpha virt. eigenvalues -- 2.11847 2.12554 2.14162 2.14776 2.15535 Alpha virt. eigenvalues -- 2.16310 2.16832 2.18039 2.19253 2.19736 Alpha virt. eigenvalues -- 2.20750 2.21689 2.22361 2.23206 2.24156 Alpha virt. eigenvalues -- 2.24617 2.24868 2.24959 2.26412 2.27278 Alpha virt. eigenvalues -- 2.27661 2.29167 2.29812 2.30797 2.32207 Alpha virt. eigenvalues -- 2.32953 2.34823 2.35394 2.35546 2.36030 Alpha virt. eigenvalues -- 2.37071 2.39570 2.39963 2.41617 2.42509 Alpha virt. eigenvalues -- 2.42824 2.44958 2.45208 2.45580 2.46350 Alpha virt. eigenvalues -- 2.46998 2.47087 2.49033 2.49314 2.51352 Alpha virt. eigenvalues -- 2.52136 2.53131 2.53425 2.54271 2.54915 Alpha virt. eigenvalues -- 2.55149 2.56781 2.58231 2.58525 2.58871 Alpha virt. eigenvalues -- 2.60073 2.60181 2.61122 2.61600 2.62456 Alpha virt. eigenvalues -- 2.62846 2.63293 2.63853 2.64279 2.64514 Alpha virt. eigenvalues -- 2.65155 2.65786 2.66566 2.67141 2.67262 Alpha virt. eigenvalues -- 2.67906 2.68028 2.68365 2.69164 2.69301 Alpha virt. eigenvalues -- 2.69695 2.69906 2.70397 2.70487 2.71613 Alpha virt. eigenvalues -- 2.72108 2.73102 2.73410 2.73818 2.74442 Alpha virt. eigenvalues -- 2.75042 2.75466 2.75841 2.75999 2.76509 Alpha virt. eigenvalues -- 2.77026 2.77674 2.78522 2.78754 2.79144 Alpha virt. eigenvalues -- 2.79619 2.80732 2.80919 2.81713 2.82645 Alpha virt. eigenvalues -- 2.82952 2.84042 2.84087 2.84774 2.85011 Alpha virt. eigenvalues -- 2.85546 2.85959 2.86615 2.87324 2.87358 Alpha virt. eigenvalues -- 2.88317 2.88691 2.89208 2.89939 2.90112 Alpha virt. eigenvalues -- 2.90466 2.91580 2.92029 2.92879 2.93170 Alpha virt. eigenvalues -- 2.93657 2.94908 2.95220 2.96682 2.97410 Alpha virt. eigenvalues -- 2.98139 2.99128 2.99878 3.00323 3.01808 Alpha virt. eigenvalues -- 3.02576 3.03160 3.04188 3.04651 3.05364 Alpha virt. eigenvalues -- 3.05507 3.06468 3.06825 3.08443 3.09539 Alpha virt. eigenvalues -- 3.10176 3.10723 3.11169 3.11444 3.12162 Alpha virt. eigenvalues -- 3.12847 3.13234 3.13596 3.14428 3.14627 Alpha virt. eigenvalues -- 3.15267 3.15758 3.16072 3.16589 3.17317 Alpha virt. eigenvalues -- 3.17605 3.18012 3.18571 3.19051 3.19881 Alpha virt. eigenvalues -- 3.20520 3.20960 3.22011 3.22430 3.22921 Alpha virt. eigenvalues -- 3.23582 3.24004 3.24554 3.24861 3.25054 Alpha virt. eigenvalues -- 3.25487 3.26805 3.27119 3.27806 3.28053 Alpha virt. eigenvalues -- 3.28186 3.28928 3.29648 3.30444 3.31125 Alpha virt. eigenvalues -- 3.31754 3.31839 3.31898 3.32846 3.33083 Alpha virt. eigenvalues -- 3.33591 3.34376 3.35269 3.35916 3.36043 Alpha virt. eigenvalues -- 3.36376 3.37179 3.37582 3.37898 3.38187 Alpha virt. eigenvalues -- 3.39062 3.39289 3.39852 3.40151 3.41229 Alpha virt. eigenvalues -- 3.42203 3.42660 3.43654 3.44253 3.44768 Alpha virt. eigenvalues -- 3.45009 3.45716 3.46089 3.46327 3.47076 Alpha virt. eigenvalues -- 3.47708 3.48554 3.48739 3.50033 3.50637 Alpha virt. eigenvalues -- 3.50931 3.51388 3.51646 3.52793 3.53165 Alpha virt. eigenvalues -- 3.53788 3.54197 3.55077 3.55615 3.56068 Alpha virt. eigenvalues -- 3.57461 3.58144 3.58540 3.59643 3.60262 Alpha virt. eigenvalues -- 3.60574 3.61507 3.62497 3.63797 3.64459 Alpha virt. eigenvalues -- 3.66014 3.67118 3.67416 3.67813 3.69381 Alpha virt. eigenvalues -- 3.70648 3.71281 3.71982 3.72790 3.74036 Alpha virt. eigenvalues -- 3.74717 3.76004 3.77086 3.77341 3.79050 Alpha virt. eigenvalues -- 3.80867 3.82081 3.84676 3.86218 3.87030 Alpha virt. eigenvalues -- 3.88156 3.88941 3.91128 3.92734 3.93009 Alpha virt. eigenvalues -- 3.93519 3.94319 3.96099 3.96251 3.96955 Alpha virt. eigenvalues -- 3.97957 3.99445 3.99812 4.00712 4.01874 Alpha virt. eigenvalues -- 4.02135 4.02999 4.04189 4.05093 4.05905 Alpha virt. eigenvalues -- 4.06565 4.07086 4.08330 4.08402 4.10275 Alpha virt. eigenvalues -- 4.10976 4.11771 4.12046 4.14102 4.14611 Alpha virt. eigenvalues -- 4.15252 4.16155 4.16295 4.17181 4.17262 Alpha virt. eigenvalues -- 4.17810 4.18274 4.18838 4.19690 4.20035 Alpha virt. eigenvalues -- 4.20515 4.21214 4.21513 4.22586 4.24010 Alpha virt. eigenvalues -- 4.24341 4.24855 4.25667 4.26477 4.28472 Alpha virt. eigenvalues -- 4.28766 4.29516 4.31656 4.31989 4.32616 Alpha virt. eigenvalues -- 4.35271 4.35516 4.37468 4.38238 4.41308 Alpha virt. eigenvalues -- 4.43459 4.46345 4.48384 4.49499 4.52692 Alpha virt. eigenvalues -- 4.54758 4.56480 4.58096 4.59723 4.60332 Alpha virt. eigenvalues -- 4.61688 4.62204 4.63981 4.65158 4.66174 Alpha virt. eigenvalues -- 4.66950 4.67675 4.68242 4.68771 4.71418 Alpha virt. eigenvalues -- 4.72006 4.73541 4.74639 4.79275 4.80854 Alpha virt. eigenvalues -- 4.81861 4.82799 4.83351 4.84390 4.84734 Alpha virt. eigenvalues -- 4.85796 4.88636 4.92044 4.93571 4.97068 Alpha virt. eigenvalues -- 4.98535 5.02088 5.03904 5.06240 5.08054 Alpha virt. eigenvalues -- 5.10755 5.13133 5.13874 5.16903 5.17824 Alpha virt. eigenvalues -- 5.18813 5.21951 5.23658 5.24439 5.25445 Alpha virt. eigenvalues -- 5.29713 5.30310 5.32603 5.35438 5.39712 Alpha virt. eigenvalues -- 5.43564 5.46503 5.49512 5.50937 5.55684 Alpha virt. eigenvalues -- 5.63598 5.69956 5.72309 5.77586 5.97234 Alpha virt. eigenvalues -- 6.03471 22.20626 22.32797 22.53187 22.67626 Alpha virt. eigenvalues -- 22.69410 22.71132 22.71937 22.73774 22.74552 Alpha virt. eigenvalues -- 22.75488 22.82058 22.83856 22.85313 22.88695 Alpha virt. eigenvalues -- 22.91821 22.98005 23.01689 23.05091 23.11468 Alpha virt. eigenvalues -- 23.34496 23.35707 23.67181 32.86823 Beta occ. eigenvalues -- -14.83957 -10.64686 -10.61350 -10.58728 -10.58238 Beta occ. eigenvalues -- -10.56843 -10.56758 -10.56615 -10.56371 -10.56242 Beta occ. eigenvalues -- -10.56191 -10.56064 -10.55993 -10.55927 -10.55909 Beta occ. eigenvalues -- -10.55796 -10.55773 -10.55748 -10.55419 -10.55377 Beta occ. eigenvalues -- -10.55372 -10.55283 -10.55061 -1.12038 -1.00201 Beta occ. eigenvalues -- -0.99478 -0.97729 -0.93239 -0.90378 -0.87432 Beta occ. eigenvalues -- -0.86854 -0.86729 -0.85591 -0.82871 -0.80076 Beta occ. eigenvalues -- -0.78667 -0.73253 -0.72174 -0.71376 -0.70236 Beta occ. eigenvalues -- -0.68482 -0.67566 -0.66110 -0.64635 -0.63112 Beta occ. eigenvalues -- -0.59504 -0.58192 -0.57797 -0.56503 -0.55544 Beta occ. eigenvalues -- -0.55168 -0.53650 -0.53373 -0.52511 -0.52471 Beta occ. eigenvalues -- -0.50771 -0.50635 -0.50510 -0.50133 -0.49262 Beta occ. eigenvalues -- -0.49025 -0.47783 -0.45301 -0.44221 -0.44023 Beta occ. eigenvalues -- -0.43637 -0.43588 -0.42973 -0.42900 -0.42292 Beta occ. eigenvalues -- -0.41863 -0.41749 -0.40482 -0.35040 -0.33741 Beta occ. eigenvalues -- -0.33107 -0.32885 -0.31752 -0.30162 Beta virt. eigenvalues -- -0.11526 -0.04591 0.00093 0.00354 0.00806 Beta virt. eigenvalues -- 0.01308 0.03970 0.05004 0.05765 0.07214 Beta virt. eigenvalues -- 0.07688 0.08502 0.09077 0.09497 0.09898 Beta virt. eigenvalues -- 0.10485 0.11439 0.11821 0.12146 0.12542 Beta virt. eigenvalues -- 0.12830 0.13384 0.13787 0.14088 0.14550 Beta virt. eigenvalues -- 0.15511 0.15907 0.16489 0.16582 0.17203 Beta virt. eigenvalues -- 0.17379 0.18354 0.18567 0.18814 0.19402 Beta virt. eigenvalues -- 0.20173 0.20281 0.20809 0.21267 0.21345 Beta virt. eigenvalues -- 0.22521 0.22934 0.23227 0.23410 0.24011 Beta virt. eigenvalues -- 0.24498 0.24838 0.25018 0.25137 0.25288 Beta virt. eigenvalues -- 0.25853 0.26021 0.26548 0.26876 0.27081 Beta virt. eigenvalues -- 0.27837 0.28138 0.28993 0.29262 0.30103 Beta virt. eigenvalues -- 0.30525 0.31280 0.31535 0.31958 0.32187 Beta virt. eigenvalues -- 0.32614 0.33214 0.33797 0.33948 0.34475 Beta virt. eigenvalues -- 0.35211 0.35568 0.35602 0.36120 0.36448 Beta virt. eigenvalues -- 0.36630 0.36961 0.37332 0.37989 0.38068 Beta virt. eigenvalues -- 0.38878 0.39700 0.39803 0.40379 0.40692 Beta virt. eigenvalues -- 0.40746 0.41166 0.41410 0.42324 0.42648 Beta virt. eigenvalues -- 0.42709 0.43152 0.43783 0.43979 0.44012 Beta virt. eigenvalues -- 0.44293 0.44875 0.44985 0.45598 0.45906 Beta virt. eigenvalues -- 0.46165 0.46503 0.47235 0.47452 0.47611 Beta virt. eigenvalues -- 0.48126 0.48490 0.48893 0.49241 0.49547 Beta virt. eigenvalues -- 0.49956 0.50381 0.50948 0.51086 0.51759 Beta virt. eigenvalues -- 0.52229 0.52467 0.52935 0.53471 0.53870 Beta virt. eigenvalues -- 0.54290 0.55155 0.55387 0.55754 0.56745 Beta virt. eigenvalues -- 0.56833 0.57221 0.58149 0.58621 0.58998 Beta virt. eigenvalues -- 0.59451 0.59717 0.60520 0.61129 0.61458 Beta virt. eigenvalues -- 0.62261 0.62664 0.63624 0.63839 0.64775 Beta virt. eigenvalues -- 0.66305 0.67557 0.67776 0.67996 0.68613 Beta virt. eigenvalues -- 0.69565 0.69857 0.70291 0.70627 0.71475 Beta virt. eigenvalues -- 0.71913 0.72655 0.72930 0.73147 0.73384 Beta virt. eigenvalues -- 0.73973 0.74418 0.74958 0.75121 0.75603 Beta virt. eigenvalues -- 0.76435 0.76923 0.77531 0.77790 0.78784 Beta virt. eigenvalues -- 0.79240 0.79498 0.80112 0.80244 0.81429 Beta virt. eigenvalues -- 0.81664 0.82339 0.83227 0.83869 0.85232 Beta virt. eigenvalues -- 0.85898 0.86396 0.87163 0.87722 0.88340 Beta virt. eigenvalues -- 0.88767 0.88947 0.89968 0.90554 0.90875 Beta virt. eigenvalues -- 0.91555 0.91839 0.92876 0.93539 0.94214 Beta virt. eigenvalues -- 0.94724 0.95509 0.96150 0.97111 0.97769 Beta virt. eigenvalues -- 0.98156 0.98890 1.00331 1.01080 1.01621 Beta virt. eigenvalues -- 1.03127 1.03704 1.04072 1.04572 1.05112 Beta virt. eigenvalues -- 1.06435 1.07180 1.08256 1.08487 1.09011 Beta virt. eigenvalues -- 1.09256 1.10385 1.11648 1.12984 1.13650 Beta virt. eigenvalues -- 1.14172 1.14561 1.14849 1.15907 1.16295 Beta virt. eigenvalues -- 1.16798 1.17319 1.18124 1.18884 1.19356 Beta virt. eigenvalues -- 1.20125 1.20976 1.21745 1.21917 1.22806 Beta virt. eigenvalues -- 1.23144 1.24269 1.24892 1.25136 1.25415 Beta virt. eigenvalues -- 1.26288 1.27142 1.27589 1.27930 1.28228 Beta virt. eigenvalues -- 1.28507 1.29099 1.29606 1.30498 1.30793 Beta virt. eigenvalues -- 1.31255 1.31790 1.32198 1.32673 1.33424 Beta virt. eigenvalues -- 1.34407 1.34612 1.35516 1.36477 1.37636 Beta virt. eigenvalues -- 1.38382 1.39907 1.40605 1.41327 1.43004 Beta virt. eigenvalues -- 1.43421 1.44759 1.45583 1.46002 1.46553 Beta virt. eigenvalues -- 1.47283 1.48001 1.48602 1.49272 1.49725 Beta virt. eigenvalues -- 1.50154 1.50759 1.51381 1.51972 1.52404 Beta virt. eigenvalues -- 1.53255 1.53605 1.54724 1.55872 1.56404 Beta virt. eigenvalues -- 1.57534 1.58048 1.58919 1.59484 1.59712 Beta virt. eigenvalues -- 1.60762 1.61133 1.61378 1.61709 1.62684 Beta virt. eigenvalues -- 1.63472 1.64347 1.64991 1.65271 1.65595 Beta virt. eigenvalues -- 1.66619 1.67070 1.67279 1.68677 1.69508 Beta virt. eigenvalues -- 1.70428 1.70980 1.71498 1.72097 1.72807 Beta virt. eigenvalues -- 1.73251 1.73614 1.73765 1.74125 1.74271 Beta virt. eigenvalues -- 1.74621 1.75781 1.76171 1.76920 1.77988 Beta virt. eigenvalues -- 1.78236 1.78900 1.79964 1.80353 1.81024 Beta virt. eigenvalues -- 1.82530 1.83154 1.83768 1.85052 1.86419 Beta virt. eigenvalues -- 1.87905 1.88640 1.89064 1.89768 1.91282 Beta virt. eigenvalues -- 1.91384 1.92413 1.93133 1.94263 1.95692 Beta virt. eigenvalues -- 1.96228 1.97118 1.97527 1.98924 1.99506 Beta virt. eigenvalues -- 2.00021 2.00834 2.01098 2.02156 2.04204 Beta virt. eigenvalues -- 2.04535 2.04779 2.05464 2.07090 2.07236 Beta virt. eigenvalues -- 2.08170 2.09134 2.09291 2.10189 2.11091 Beta virt. eigenvalues -- 2.11620 2.12045 2.12757 2.14346 2.14926 Beta virt. eigenvalues -- 2.15836 2.16634 2.17045 2.18183 2.19451 Beta virt. eigenvalues -- 2.19863 2.20924 2.22006 2.22602 2.23499 Beta virt. eigenvalues -- 2.24393 2.24756 2.25061 2.25168 2.26747 Beta virt. eigenvalues -- 2.27602 2.27990 2.29399 2.30070 2.30998 Beta virt. eigenvalues -- 2.32622 2.33394 2.35150 2.35654 2.35902 Beta virt. eigenvalues -- 2.36421 2.37589 2.40070 2.40408 2.42007 Beta virt. eigenvalues -- 2.42727 2.43086 2.45260 2.45499 2.46026 Beta virt. eigenvalues -- 2.46648 2.47186 2.47464 2.49327 2.49703 Beta virt. eigenvalues -- 2.51548 2.52417 2.53445 2.53722 2.54483 Beta virt. eigenvalues -- 2.55075 2.55560 2.56938 2.58478 2.58703 Beta virt. eigenvalues -- 2.59096 2.60227 2.60545 2.61313 2.61801 Beta virt. eigenvalues -- 2.62722 2.63052 2.63567 2.64185 2.64457 Beta virt. eigenvalues -- 2.64726 2.65380 2.66034 2.66864 2.67465 Beta virt. eigenvalues -- 2.67480 2.68156 2.68227 2.68699 2.69475 Beta virt. eigenvalues -- 2.69642 2.69956 2.70258 2.70755 2.70829 Beta virt. eigenvalues -- 2.72111 2.72474 2.73350 2.73699 2.74177 Beta virt. eigenvalues -- 2.74791 2.75358 2.75741 2.76125 2.76204 Beta virt. eigenvalues -- 2.76818 2.77312 2.78030 2.78667 2.79135 Beta virt. eigenvalues -- 2.79398 2.80029 2.80954 2.81329 2.81957 Beta virt. eigenvalues -- 2.83018 2.83432 2.84310 2.84358 2.85043 Beta virt. eigenvalues -- 2.85387 2.85779 2.86310 2.86784 2.87580 Beta virt. eigenvalues -- 2.87689 2.88842 2.88929 2.89489 2.90137 Beta virt. eigenvalues -- 2.90384 2.90856 2.91981 2.92609 2.93099 Beta virt. eigenvalues -- 2.93509 2.94086 2.95220 2.95588 2.97146 Beta virt. eigenvalues -- 2.97851 2.98681 2.99657 3.00171 3.00887 Beta virt. eigenvalues -- 3.02159 3.03021 3.03618 3.04452 3.05062 Beta virt. eigenvalues -- 3.05703 3.05809 3.06736 3.07312 3.08894 Beta virt. eigenvalues -- 3.10007 3.10476 3.10991 3.11506 3.11758 Beta virt. eigenvalues -- 3.12592 3.13282 3.13612 3.13962 3.14740 Beta virt. eigenvalues -- 3.14942 3.15594 3.16303 3.16378 3.16982 Beta virt. eigenvalues -- 3.17550 3.18006 3.18428 3.18878 3.19659 Beta virt. eigenvalues -- 3.20320 3.20971 3.21229 3.22395 3.22727 Beta virt. eigenvalues -- 3.23266 3.24063 3.24437 3.25039 3.25196 Beta virt. eigenvalues -- 3.25500 3.26100 3.27255 3.27622 3.28300 Beta virt. eigenvalues -- 3.28428 3.28692 3.29277 3.30085 3.30755 Beta virt. eigenvalues -- 3.31566 3.31959 3.32225 3.32753 3.33270 Beta virt. eigenvalues -- 3.33487 3.34061 3.34820 3.35634 3.36264 Beta virt. eigenvalues -- 3.36560 3.36801 3.37554 3.37837 3.38242 Beta virt. eigenvalues -- 3.38610 3.39471 3.39645 3.40141 3.40563 Beta virt. eigenvalues -- 3.41663 3.42555 3.42980 3.43941 3.44514 Beta virt. eigenvalues -- 3.45165 3.45252 3.46263 3.46401 3.46621 Beta virt. eigenvalues -- 3.47384 3.48069 3.48813 3.49151 3.50358 Beta virt. eigenvalues -- 3.50972 3.51319 3.51717 3.52161 3.53355 Beta virt. eigenvalues -- 3.53514 3.54286 3.54580 3.55714 3.56004 Beta virt. eigenvalues -- 3.56764 3.57879 3.58460 3.58888 3.60335 Beta virt. eigenvalues -- 3.60689 3.61039 3.62021 3.63039 3.64549 Beta virt. eigenvalues -- 3.64758 3.66544 3.67342 3.68133 3.68369 Beta virt. eigenvalues -- 3.70210 3.71054 3.71577 3.72360 3.73473 Beta virt. eigenvalues -- 3.74551 3.75300 3.76380 3.77897 3.78137 Beta virt. eigenvalues -- 3.79659 3.81525 3.82719 3.85487 3.86738 Beta virt. eigenvalues -- 3.87556 3.88800 3.89574 3.91368 3.92979 Beta virt. eigenvalues -- 3.93204 3.94032 3.94671 3.96464 3.96548 Beta virt. eigenvalues -- 3.97319 3.98605 4.00095 4.00281 4.01248 Beta virt. eigenvalues -- 4.02304 4.02545 4.03340 4.04732 4.05730 Beta virt. eigenvalues -- 4.06629 4.07590 4.07818 4.08858 4.09008 Beta virt. eigenvalues -- 4.10580 4.11358 4.12249 4.12594 4.14523 Beta virt. eigenvalues -- 4.15000 4.15826 4.16457 4.16685 4.17548 Beta virt. eigenvalues -- 4.17574 4.18190 4.18723 4.19223 4.20092 Beta virt. eigenvalues -- 4.20532 4.21201 4.21829 4.22107 4.23010 Beta virt. eigenvalues -- 4.24420 4.24700 4.25570 4.26716 4.26921 Beta virt. eigenvalues -- 4.28838 4.29101 4.29702 4.32114 4.32413 Beta virt. eigenvalues -- 4.32879 4.35728 4.36524 4.38028 4.39251 Beta virt. eigenvalues -- 4.41974 4.44274 4.46959 4.48830 4.50404 Beta virt. eigenvalues -- 4.53157 4.55219 4.57172 4.58768 4.60240 Beta virt. eigenvalues -- 4.60647 4.62006 4.62726 4.64552 4.65727 Beta virt. eigenvalues -- 4.66853 4.67647 4.68191 4.68553 4.69308 Beta virt. eigenvalues -- 4.72355 4.72846 4.74312 4.75475 4.80111 Beta virt. eigenvalues -- 4.81630 4.82564 4.83120 4.83799 4.84957 Beta virt. eigenvalues -- 4.85125 4.86083 4.89093 4.93650 4.94295 Beta virt. eigenvalues -- 4.98142 5.00142 5.02945 5.04744 5.06832 Beta virt. eigenvalues -- 5.08530 5.11757 5.13418 5.15103 5.17555 Beta virt. eigenvalues -- 5.18325 5.19373 5.22584 5.24255 5.24741 Beta virt. eigenvalues -- 5.26059 5.30037 5.30766 5.33461 5.35682 Beta virt. eigenvalues -- 5.40037 5.44061 5.47257 5.50319 5.51877 Beta virt. eigenvalues -- 5.56125 5.63757 5.70672 5.72695 5.77890 Beta virt. eigenvalues -- 5.97275 6.03493 22.20683 22.32832 22.53277 Beta virt. eigenvalues -- 22.67656 22.69484 22.71244 22.72027 22.73906 Beta virt. eigenvalues -- 22.74708 22.75517 22.82249 22.84013 22.85407 Beta virt. eigenvalues -- 22.88808 22.91835 22.98019 23.01869 23.05189 Beta virt. eigenvalues -- 23.11845 23.34516 23.35782 23.67372 32.86847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019634 0.431701 -0.009321 -0.105738 -0.005952 0.445893 2 C 0.431701 5.180338 0.345764 0.040407 -0.080418 -0.019841 3 C -0.009321 0.345764 5.130430 0.302400 0.015352 -0.083060 4 C -0.105738 0.040407 0.302400 5.356537 0.325446 0.016039 5 C -0.005952 -0.080418 0.015352 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30 1 C -0.000000 0.000088 -0.000924 0.000003 -0.000097 0.003882 2 C 0.000000 0.000193 0.000503 0.000004 -0.000470 -0.008534 3 C -0.000000 -0.004521 0.030926 -0.000292 -0.013832 -0.013161 4 C -0.000000 -0.002160 0.013372 -0.000131 0.004648 -0.018880 5 C -0.000000 0.000506 -0.001535 0.000009 0.000865 0.002492 6 C 0.000000 -0.000030 -0.000090 0.000001 0.000294 0.001861 7 H -0.000000 -0.000001 0.000005 -0.000000 -0.000005 -0.000039 8 H 0.000000 0.000006 -0.000054 0.000000 0.000042 -0.000010 9 H -0.000000 -0.000389 -0.000219 0.000002 0.000440 0.000100 10 H -0.000000 -0.000004 0.000004 -0.000000 -0.000002 -0.000055 11 H 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000001 12 N -0.000000 0.005781 -0.100624 0.000970 0.027416 0.026809 13 H -0.000000 -0.000186 0.000480 -0.000013 -0.000180 -0.000023 14 C 0.000001 -0.003035 0.122773 -0.006211 -0.021033 -0.014021 15 C -0.000098 0.002849 -0.007239 0.001298 -0.002459 0.000892 16 C 0.000149 0.000032 -0.011667 0.002288 0.001445 0.000294 17 C 0.000219 0.001232 -0.015190 0.001089 0.001941 0.000737 18 C -0.000423 -0.000338 0.000868 -0.000206 -0.000189 -0.000015 19 H 0.000000 0.000155 -0.000400 0.000098 0.000110 0.000025 20 C -0.000255 -0.000042 0.000068 -0.000069 -0.000007 -0.000006 21 H 0.000000 0.000094 -0.001033 0.000031 0.000119 0.000088 22 C 0.000377 0.000086 0.000070 -0.000096 -0.000001 0.000003 23 H -0.000033 -0.000013 0.000034 -0.000011 -0.000005 -0.000000 24 H -0.000043 -0.000002 0.000024 -0.000001 -0.000002 -0.000000 25 H -0.000780 0.000000 -0.000001 0.000001 -0.000000 0.000000 26 H 0.000000 0.012919 -0.032598 0.001869 0.009363 0.003516 27 C -0.000001 -0.032598 0.959644 -0.017236 -0.151638 -0.112839 28 H 0.000001 0.001869 -0.017236 -0.007428 0.009001 0.000918 29 C -0.000000 0.009363 -0.151638 0.009001 -0.093224 0.041989 30 C 0.000000 0.003516 -0.112839 0.000918 0.041989 0.239043 31 C -0.000000 0.004064 -0.028687 0.000010 0.025119 0.011240 32 C 0.000000 -0.000194 0.002896 -0.000212 0.000070 0.012006 33 C -0.000000 -0.000839 0.009845 -0.000334 0.002880 -0.006661 34 H 0.000000 0.000265 -0.002864 0.000268 0.001964 0.000792 35 C -0.000000 -0.000051 -0.000883 0.000082 -0.008103 -0.009741 36 H 0.000000 -0.000001 0.000057 -0.000001 0.000033 -0.000466 37 H -0.000000 -0.000006 0.000067 -0.000004 0.000373 -0.000164 38 H 0.000000 0.000003 -0.000094 0.000001 -0.000567 0.000560 39 C -0.000000 0.004081 -0.216953 0.004741 0.055272 0.044301 40 H 0.000000 0.000407 -0.028897 0.000906 0.005688 0.003153 41 H -0.000000 -0.000117 0.002932 -0.001415 -0.002923 -0.001820 42 C -0.000000 -0.000965 0.070309 -0.000614 -0.011126 -0.042220 43 H 0.000000 0.000021 -0.003225 0.000096 -0.000037 0.000574 44 H -0.000000 -0.000108 0.008215 -0.000080 -0.001135 -0.007665 31 32 33 34 35 36 1 C 0.000245 0.002039 -0.000131 0.000004 0.000611 -0.000118 2 C -0.000127 -0.003451 -0.000024 -0.000005 0.001066 0.000047 3 C -0.004924 0.006927 0.001475 -0.000041 0.001029 0.000045 4 C -0.014821 0.002202 0.007712 -0.000414 -0.001446 0.000184 5 C 0.001566 0.002853 0.002063 0.000050 -0.002607 0.000010 6 C 0.000602 -0.003906 -0.000984 -0.000001 -0.004463 -0.000061 7 H -0.000003 0.000071 0.000003 -0.000000 0.000018 0.000001 8 H 0.000009 -0.000107 -0.000004 0.000000 -0.000003 0.000000 9 H -0.000605 -0.000004 -0.000144 -0.000041 -0.000238 0.000002 10 H -0.000085 0.000195 0.000195 0.000000 0.000066 0.000001 11 H -0.000000 -0.000079 -0.000005 -0.000000 -0.000016 -0.000002 12 N 0.005402 -0.001505 -0.001238 0.000139 -0.000329 -0.000012 13 H -0.000020 -0.000005 0.000005 -0.000001 0.000005 -0.000000 14 C -0.002201 0.000449 0.000886 -0.000204 0.000191 -0.000001 15 C -0.000214 0.000014 0.000011 0.000002 0.000002 -0.000001 16 C -0.000003 -0.000000 -0.000009 0.000032 0.000001 -0.000000 17 C 0.000054 -0.000008 -0.000010 0.000009 -0.000000 0.000000 18 C 0.000008 -0.000000 0.000001 -0.000000 0.000000 -0.000000 19 H 0.000012 0.000001 -0.000003 0.000001 -0.000000 0.000000 20 C 0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H 0.000005 0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H 0.004064 -0.000194 -0.000839 0.000265 -0.000051 -0.000001 27 C -0.028687 0.002896 0.009845 -0.002864 -0.000883 0.000057 28 H 0.000010 -0.000212 -0.000334 0.000268 0.000082 -0.000001 29 C 0.025119 0.000070 0.002880 0.001964 -0.008103 0.000033 30 C 0.011240 0.012006 -0.006661 0.000792 -0.009741 -0.000466 31 C 0.146749 0.006537 -0.022972 0.000387 -0.006095 -0.000056 32 C 0.006537 -0.118786 -0.006833 -0.000003 0.006277 -0.001240 33 C -0.022972 -0.006833 -0.066978 -0.000908 0.010153 -0.000061 34 H 0.000387 -0.000003 -0.000908 -0.003853 0.000278 -0.000000 35 C -0.006095 0.006277 0.010153 0.000278 0.181464 -0.000045 36 H -0.000056 -0.001240 -0.000061 -0.000000 -0.000045 0.002160 37 H -0.002273 -0.000003 0.001746 -0.000140 -0.000850 -0.000003 38 H 0.000908 -0.000717 -0.000713 0.000016 0.001281 -0.000063 39 C 0.006288 -0.003685 -0.002074 0.000467 0.000891 -0.000046 40 H 0.000145 -0.000076 -0.000041 0.000011 0.000010 0.000001 41 H -0.000086 0.000283 0.000082 -0.000023 -0.000080 0.000002 42 C -0.005809 0.010694 0.002457 -0.000212 -0.002219 0.000446 43 H 0.000287 -0.001282 -0.000172 0.000006 0.000417 -0.000083 44 H -0.000392 0.000962 0.000148 -0.000006 -0.000111 0.000038 37 38 39 40 41 42 1 C -0.000003 0.000049 0.000430 0.000038 -0.000005 -0.000815 2 C 0.000002 -0.000031 -0.000110 0.000061 0.000005 0.002031 3 C -0.000010 0.000012 -0.010318 -0.001489 0.000246 0.007035 4 C 0.000189 -0.000315 -0.002373 -0.000201 0.000043 0.001662 5 C 0.000013 0.000004 0.000222 0.000014 -0.000003 -0.000207 6 C -0.000006 0.000153 0.000033 0.000000 -0.000001 -0.000181 7 H 0.000000 -0.000001 -0.000003 -0.000000 0.000000 0.000014 8 H 0.000000 0.000000 0.000077 0.000003 -0.000001 -0.000148 9 H 0.000012 0.000002 0.000063 0.000001 -0.000001 -0.000069 10 H 0.000003 -0.000016 -0.000000 -0.000000 0.000000 0.000001 11 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000002 12 N -0.000004 0.000009 0.035571 0.005296 -0.000836 -0.015992 13 H 0.000000 -0.000000 -0.000241 -0.000222 0.000023 -0.000013 14 C 0.000005 -0.000006 -0.025028 -0.001750 0.001128 0.007706 15 C 0.000000 0.000000 -0.003919 -0.002484 0.000206 0.000483 16 C -0.000000 0.000000 0.002788 0.000543 -0.000243 -0.000277 17 C -0.000000 0.000000 0.009245 0.004037 -0.000667 -0.001392 18 C 0.000000 -0.000000 -0.000336 -0.000068 0.000021 0.000026 19 H -0.000000 0.000000 0.000086 0.000006 -0.000004 -0.000010 20 C -0.000000 0.000000 0.000103 0.000003 0.000022 -0.000007 21 H -0.000000 0.000000 0.000763 0.000053 -0.000041 -0.000201 22 C 0.000000 0.000000 0.000024 -0.000025 0.000015 -0.000007 23 H 0.000000 -0.000000 -0.000007 -0.000002 0.000001 0.000000 24 H 0.000000 -0.000000 -0.000019 -0.000024 0.000002 0.000002 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 H -0.000006 0.000003 0.004081 0.000407 -0.000117 -0.000965 27 C 0.000067 -0.000094 -0.216953 -0.028897 0.002932 0.070309 28 H -0.000004 0.000001 0.004741 0.000906 -0.001415 -0.000614 29 C 0.000373 -0.000567 0.055272 0.005688 -0.002923 -0.011126 30 C -0.000164 0.000560 0.044301 0.003153 -0.001820 -0.042220 31 C -0.002273 0.000908 0.006288 0.000145 -0.000086 -0.005809 32 C -0.000003 -0.000717 -0.003685 -0.000076 0.000283 0.010694 33 C 0.001746 -0.000713 -0.002074 -0.000041 0.000082 0.002457 34 H -0.000140 0.000016 0.000467 0.000011 -0.000023 -0.000212 35 C -0.000850 0.001281 0.000891 0.000010 -0.000080 -0.002219 36 H -0.000003 -0.000063 -0.000046 0.000001 0.000002 0.000446 37 H 0.002086 -0.000126 -0.000006 -0.000000 0.000000 0.000012 38 H -0.000126 -0.004168 0.000019 0.000000 -0.000001 -0.000065 39 C -0.000006 0.000019 0.064421 0.025146 -0.000829 -0.033490 40 H -0.000000 0.000000 0.025146 0.018883 -0.006460 -0.007432 41 H 0.000000 -0.000001 -0.000829 -0.006460 0.031766 0.004591 42 C 0.000012 -0.000065 -0.033490 -0.007432 0.004591 -0.003253 43 H -0.000001 0.000009 0.002566 0.001171 -0.002331 0.000368 44 H 0.000000 -0.000006 -0.006335 -0.002185 0.000922 0.007634 43 44 1 C 0.000069 -0.000737 2 C -0.000254 0.001629 3 C -0.000404 0.003162 4 C -0.000067 0.000337 5 C 0.000015 -0.000084 6 C 0.000015 -0.000066 7 H -0.000001 0.000009 8 H 0.000001 -0.000162 9 H 0.000001 -0.000009 10 H -0.000000 0.000000 11 H -0.000000 0.000001 12 N 0.000577 -0.005192 13 H -0.000011 0.000115 14 C -0.000272 0.001005 15 C -0.000012 0.000109 16 C 0.000006 -0.000025 17 C 0.000033 -0.000103 18 C -0.000000 0.000002 19 H 0.000000 -0.000001 20 C -0.000000 -0.000003 21 H 0.000006 -0.000054 22 C -0.000000 -0.000001 23 H -0.000000 0.000000 24 H -0.000000 0.000000 25 H 0.000000 -0.000000 26 H 0.000021 -0.000108 27 C -0.003225 0.008215 28 H 0.000096 -0.000080 29 C -0.000037 -0.001135 30 C 0.000574 -0.007665 31 C 0.000287 -0.000392 32 C -0.001282 0.000962 33 C -0.000172 0.000148 34 H 0.000006 -0.000006 35 C 0.000417 -0.000111 36 H -0.000083 0.000038 37 H -0.000001 0.000000 38 H 0.000009 -0.000006 39 C 0.002566 -0.006335 40 H 0.001171 -0.002185 41 H -0.002331 0.000922 42 C 0.000368 0.007634 43 H 0.014622 -0.004075 44 H -0.004075 0.014793 Mulliken charges and spin densities: 1 2 1 C -0.145412 -0.037264 2 C -0.260933 0.074162 3 C 0.281630 -0.057033 4 C -0.284972 0.063511 5 C -0.162249 -0.044981 6 C -0.181563 0.079179 7 H 0.186059 0.000506 8 H 0.199349 -0.002186 9 H 0.207350 -0.002014 10 H 0.190894 0.001208 11 H 0.183997 -0.001873 12 N -0.186125 0.179011 13 H 0.313775 -0.010384 14 C -0.184495 0.069812 15 C 0.214045 -0.033773 16 C -0.244332 0.039477 17 C -0.259833 0.040262 18 C -0.156981 -0.022101 19 H 0.194912 -0.000071 20 C -0.173973 -0.015580 21 H 0.189993 -0.001256 22 C -0.156884 0.041511 23 H 0.186452 0.000179 24 H 0.186701 0.000233 25 H 0.187620 -0.000886 26 H 0.284197 0.001929 27 C -0.085602 0.488204 28 H 0.249523 -0.010669 29 C 0.082804 -0.117959 30 C 0.118007 0.158951 31 C -0.286948 0.120267 32 C -0.285133 -0.087624 33 C -0.151370 -0.071477 34 H 0.184779 -0.004025 35 C -0.115111 0.166560 36 H 0.180093 0.000766 37 H 0.182837 0.000912 38 H 0.189470 -0.003861 39 C -0.303438 -0.048175 40 H 0.180778 0.014221 41 H 0.190898 0.024405 42 C -0.314058 -0.011255 43 H 0.187244 0.008632 44 H 0.186006 0.010548 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.040647 -0.036757 2 C -0.061584 0.071976 3 C 0.281630 -0.057033 4 C -0.077621 0.061497 5 C 0.028644 -0.043773 6 C 0.002435 0.077306 12 N 0.127650 0.168626 14 C 0.099702 0.071741 15 C 0.214045 -0.033773 16 C -0.049420 0.039406 17 C -0.069840 0.039006 18 C 0.029471 -0.021921 20 C 0.012728 -0.015347 22 C 0.030736 0.040625 27 C 0.163920 0.477535 29 C 0.082804 -0.117959 30 C 0.118007 0.158951 31 C -0.102170 0.116242 32 C -0.105040 -0.086858 33 C 0.031467 -0.070565 35 C 0.074359 0.162698 39 C 0.068237 -0.009549 42 C 0.059192 0.007925 Electronic spatial extent (au): = 6792.3330 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1665 Y= 0.7007 Z= 0.7845 Tot= 2.4083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.0499 YY= -124.2805 ZZ= -113.9264 XY= 2.7284 XZ= -1.8902 YZ= 12.3374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.7024 YY= -15.5283 ZZ= -5.1741 XY= 2.7284 XZ= -1.8902 YZ= 12.3374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.4104 YYY= 9.9661 ZZZ= 3.3939 XYY= 3.0743 XXY= 11.8948 XXZ= -10.3225 XZZ= 4.2110 YZZ= -10.9088 YYZ= 15.9464 XYZ= -8.2416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4981.9587 YYYY= -2019.8454 ZZZZ= -1075.2191 XXXY= 59.1521 XXXZ= -37.2051 YYYX= 45.2239 YYYZ= 95.8157 ZZZX= -6.1868 ZZZY= 34.6276 XXYY= -1313.6654 XXZZ= -1132.3138 YYZZ= -464.5927 XXYZ= 130.1444 YYXZ= -9.6621 ZZXY= 4.5919 N-N= 1.863478356444D+03 E-N=-5.804974260935D+03 KE= 9.009115969219D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00617 -6.94155 -2.47692 -2.31545 2 C(13) 0.00824 9.26393 3.30560 3.09012 3 C(13) -0.01133 -12.73584 -4.54446 -4.24822 4 C(13) 0.00725 8.15294 2.90917 2.71953 5 C(13) -0.00525 -5.90027 -2.10536 -1.96812 6 C(13) 0.00825 9.27616 3.30997 3.09419 7 H(1) 0.00028 1.23707 0.44142 0.41264 8 H(1) -0.00101 -4.50806 -1.60859 -1.50373 9 H(1) -0.00056 -2.52198 -0.89990 -0.84124 10 H(1) 0.00043 1.92216 0.68587 0.64116 11 H(1) -0.00107 -4.79705 -1.71171 -1.60012 12 N(14) 0.03454 11.16060 3.98238 3.72277 13 H(1) -0.00335 -14.99430 -5.35034 -5.00156 14 C(13) -0.00527 -5.92517 -2.11425 -1.97642 15 C(13) 0.00076 0.85234 0.30414 0.28431 16 C(13) 0.00442 4.97327 1.77458 1.65890 17 C(13) 0.00284 3.18804 1.13757 1.06342 18 C(13) -0.00291 -3.26981 -1.16675 -1.09069 19 H(1) -0.00042 -1.88063 -0.67106 -0.62731 20 C(13) -0.00264 -2.97315 -1.06089 -0.99174 21 H(1) -0.00039 -1.72951 -0.61713 -0.57690 22 C(13) 0.00416 4.67881 1.66952 1.56068 23 H(1) 0.00017 0.76672 0.27358 0.25575 24 H(1) 0.00010 0.43837 0.15642 0.14623 25 H(1) -0.00056 -2.50564 -0.89408 -0.83579 26 H(1) 0.00358 15.98100 5.70242 5.33069 27 C(13) 0.07087 79.67263 28.42917 26.57593 28 H(1) -0.00406 -18.13470 -6.47091 -6.04908 29 C(13) -0.02333 -26.22623 -9.35817 -8.74813 30 C(13) 0.01811 20.36017 7.26501 6.79142 31 C(13) 0.01439 16.17289 5.77089 5.39470 32 C(13) -0.01270 -14.27765 -5.09462 -4.76251 33 C(13) -0.01207 -13.56891 -4.84172 -4.52610 34 H(1) -0.00191 -8.54389 -3.04867 -2.84994 35 C(13) 0.01654 18.58955 6.63321 6.20081 36 H(1) 0.00066 2.93137 1.04599 0.97780 37 H(1) 0.00050 2.24372 0.80062 0.74843 38 H(1) -0.00222 -9.92519 -3.54155 -3.31069 39 C(13) -0.01352 -15.19820 -5.42310 -5.06958 40 H(1) 0.00654 29.22112 10.42682 9.74712 41 H(1) 0.01271 56.79028 20.26418 18.94320 42 C(13) -0.00431 -4.84437 -1.72859 -1.61591 43 H(1) 0.00459 20.50706 7.31743 6.84042 44 H(1) 0.00480 21.46151 7.65800 7.15879 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009699 -0.011839 0.002140 2 Atom -0.028628 0.044783 -0.016155 3 Atom 0.017825 -0.019380 0.001555 4 Atom -0.022148 0.038863 -0.016715 5 Atom 0.010076 -0.012648 0.002572 6 Atom -0.026714 0.037579 -0.010865 7 Atom 0.000861 -0.000446 -0.000415 8 Atom -0.002522 0.000710 0.001813 9 Atom -0.001112 -0.001299 0.002411 10 Atom 0.000797 -0.000439 -0.000359 11 Atom 0.005418 -0.001187 -0.004231 12 Atom -0.182357 0.138521 0.043836 13 Atom -0.011943 0.003608 0.008336 14 Atom -0.035589 0.017048 0.018541 15 Atom 0.020650 -0.012284 -0.008366 16 Atom -0.013889 0.016005 -0.002116 17 Atom -0.011660 0.014290 -0.002630 18 Atom 0.008552 -0.007011 -0.001540 19 Atom 0.000085 -0.001397 0.001313 20 Atom 0.005531 -0.004248 -0.001283 21 Atom 0.000115 0.000032 -0.000147 22 Atom -0.015300 0.015508 -0.000209 23 Atom 0.001539 -0.000998 -0.000541 24 Atom 0.000976 -0.000418 -0.000558 25 Atom 0.003683 -0.001457 -0.002226 26 Atom -0.007387 0.001634 0.005753 27 Atom -0.236379 0.364723 -0.128343 28 Atom 0.006331 0.005069 -0.011400 29 Atom 0.032773 -0.041758 0.008985 30 Atom -0.068703 0.110124 -0.041421 31 Atom -0.060615 0.090250 -0.029635 32 Atom 0.028251 -0.038493 0.010243 33 Atom 0.022740 -0.031612 0.008872 34 Atom -0.003692 -0.000732 0.004424 35 Atom -0.065009 0.104030 -0.039021 36 Atom 0.002796 -0.002070 -0.000726 37 Atom 0.001598 -0.001386 -0.000212 38 Atom 0.011468 -0.002525 -0.008943 39 Atom -0.008566 -0.000879 0.009445 40 Atom -0.002758 -0.002198 0.004956 41 Atom -0.004086 -0.001628 0.005714 42 Atom -0.004719 0.002962 0.001757 43 Atom -0.001459 -0.002859 0.004318 44 Atom -0.002191 0.000567 0.001624 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007034 -0.004485 0.012672 2 Atom -0.013627 0.007588 -0.034988 3 Atom 0.012652 -0.007126 0.018089 4 Atom -0.009642 0.003257 -0.022894 5 Atom 0.007325 -0.003367 0.012456 6 Atom -0.020334 0.012195 -0.043587 7 Atom 0.000641 -0.000689 0.000508 8 Atom -0.000345 -0.001739 0.002624 9 Atom 0.001443 0.000927 0.000024 10 Atom 0.001243 -0.000149 -0.000374 11 Atom 0.001791 -0.001020 -0.002231 12 Atom -0.120473 0.097073 -0.307419 13 Atom -0.012477 -0.011075 0.010084 14 Atom -0.021263 0.026148 -0.061202 15 Atom -0.003636 0.000906 0.009989 16 Atom 0.000624 0.001524 -0.023176 17 Atom -0.002179 -0.000590 -0.018911 18 Atom 0.000080 0.000144 0.008168 19 Atom -0.000962 0.001982 0.001359 20 Atom 0.001213 -0.001105 0.005774 21 Atom -0.001684 -0.000445 0.001408 22 Atom -0.004933 0.003694 -0.025876 23 Atom -0.000054 0.000373 0.000194 24 Atom -0.000336 -0.000143 0.000550 25 Atom 0.000150 -0.000159 -0.001161 26 Atom -0.005490 -0.003084 -0.002769 27 Atom -0.082574 0.037104 -0.266298 28 Atom 0.018175 0.027544 0.002516 29 Atom -0.012308 -0.001299 0.029751 30 Atom 0.001243 0.001615 -0.075674 31 Atom -0.002977 0.000005 -0.064584 32 Atom 0.000394 -0.001485 0.026200 33 Atom 0.002383 -0.000532 0.023395 34 Atom 0.001483 0.005293 0.004172 35 Atom -0.006744 0.002207 -0.077598 36 Atom -0.000798 -0.001123 0.000325 37 Atom 0.000346 0.000958 0.001226 38 Atom -0.000700 -0.001800 -0.003393 39 Atom 0.001355 -0.001935 -0.012255 40 Atom -0.001399 -0.005074 0.003180 41 Atom 0.002227 -0.002741 -0.003466 42 Atom 0.001538 0.004481 -0.003779 43 Atom -0.000185 0.002077 -0.000559 44 Atom 0.000890 0.001954 0.002293 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0215 -2.891 -1.032 -0.964 -0.2578 0.8308 -0.4933 1 C(13) Bbb 0.0096 1.287 0.459 0.429 0.1130 0.5330 0.8386 Bcc 0.0120 1.604 0.573 0.535 0.9596 0.1605 -0.2313 Baa -0.0330 -4.425 -1.579 -1.476 -0.5773 0.2488 0.7777 2 C(13) Bbb -0.0304 -4.074 -1.454 -1.359 0.7994 0.3666 0.4760 Bcc 0.0633 8.499 3.033 2.835 -0.1667 0.8965 -0.4105 Baa -0.0339 -4.547 -1.623 -1.517 -0.2703 0.8345 -0.4802 3 C(13) Bbb 0.0120 1.608 0.574 0.536 -0.0135 0.4954 0.8685 Bcc 0.0219 2.939 1.049 0.980 0.9627 0.2413 -0.1226 Baa -0.0250 -3.349 -1.195 -1.117 0.1380 0.3528 0.9254 4 C(13) Bbb -0.0236 -3.165 -1.129 -1.056 0.9801 0.0857 -0.1789 Bcc 0.0485 6.514 2.324 2.173 -0.1425 0.9317 -0.3340 Baa -0.0217 -2.908 -1.038 -0.970 -0.2455 0.8480 -0.4698 5 C(13) Bbb 0.0094 1.263 0.451 0.421 -0.2182 0.4239 0.8791 Bcc 0.0123 1.645 0.587 0.549 0.9445 0.3183 0.0810 Baa -0.0365 -4.900 -1.749 -1.635 -0.0481 0.4966 0.8666 6 C(13) Bbb -0.0326 -4.371 -1.560 -1.458 0.9695 0.2319 -0.0791 Bcc 0.0691 9.271 3.308 3.093 -0.2402 0.8364 -0.4926 Baa -0.0013 -0.715 -0.255 -0.238 -0.3927 0.6508 -0.6498 7 H(1) Bbb 0.0001 0.041 0.014 0.014 0.0293 0.7150 0.6985 Bcc 0.0013 0.674 0.241 0.225 0.9192 0.2553 -0.2999 Baa -0.0032 -1.729 -0.617 -0.577 0.8929 -0.1923 0.4071 8 H(1) Bbb -0.0011 -0.569 -0.203 -0.190 0.3886 0.7858 -0.4811 Bcc 0.0043 2.299 0.820 0.767 -0.2274 0.5878 0.7764 Baa -0.0027 -1.456 -0.519 -0.486 -0.6994 0.7041 0.1229 9 H(1) Bbb 0.0000 0.026 0.009 0.009 0.6602 0.7022 -0.2665 Bcc 0.0027 1.430 0.510 0.477 0.2740 0.1053 0.9560 Baa -0.0013 -0.680 -0.243 -0.227 -0.4824 0.8355 0.2632 10 H(1) Bbb -0.0003 -0.185 -0.066 -0.062 0.2759 -0.1402 0.9509 Bcc 0.0016 0.865 0.309 0.288 0.8314 0.5313 -0.1629 Baa -0.0054 -2.887 -1.030 -0.963 0.0065 0.4649 0.8853 11 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 -0.3190 0.8401 -0.4388 Bcc 0.0061 3.261 1.164 1.088 0.9477 0.2796 -0.1538 Baa -0.2249 -8.676 -3.096 -2.894 0.7183 0.5725 0.3953 12 N(14) Bbb -0.2157 -8.318 -2.968 -2.775 -0.6527 0.3577 0.6679 Bcc 0.4406 16.993 6.064 5.668 -0.2409 0.7378 -0.6306 Baa -0.0199 -10.633 -3.794 -3.547 0.8980 0.3840 0.2149 13 H(1) Bbb -0.0040 -2.129 -0.760 -0.710 -0.1344 0.7044 -0.6970 Bcc 0.0239 12.762 4.554 4.257 -0.4190 0.5970 0.6841 Baa -0.0473 -6.341 -2.263 -2.115 0.7481 -0.3107 -0.5863 14 C(13) Bbb -0.0409 -5.482 -1.956 -1.829 0.6097 0.6706 0.4226 Bcc 0.0881 11.823 4.219 3.944 0.2619 -0.6736 0.6911 Baa -0.0208 -2.789 -0.995 -0.930 0.0816 0.7736 -0.6284 15 C(13) Bbb -0.0003 -0.036 -0.013 -0.012 0.0748 0.6239 0.7779 Bcc 0.0210 2.824 1.008 0.942 0.9939 -0.1105 -0.0069 Baa -0.0185 -2.483 -0.886 -0.828 -0.3297 0.5305 0.7809 16 C(13) Bbb -0.0133 -1.789 -0.638 -0.597 0.9440 0.1919 0.2683 Bcc 0.0318 4.271 1.524 1.425 -0.0075 0.8257 -0.5641 Baa -0.0156 -2.095 -0.748 -0.699 0.3958 0.5113 0.7628 17 C(13) Bbb -0.0110 -1.475 -0.526 -0.492 0.9175 -0.1845 -0.3524 Bcc 0.0266 3.570 1.274 1.191 -0.0394 0.8394 -0.5421 Baa -0.0129 -1.730 -0.617 -0.577 0.0009 0.8116 -0.5841 18 C(13) Bbb 0.0043 0.581 0.207 0.194 -0.0388 0.5837 0.8110 Bcc 0.0086 1.148 0.410 0.383 0.9992 0.0220 0.0320 Baa -0.0030 -1.597 -0.570 -0.533 0.5234 0.7132 -0.4662 19 H(1) Bbb 0.0001 0.076 0.027 0.026 -0.6558 0.6865 0.3139 Bcc 0.0028 1.520 0.542 0.507 0.5439 0.1415 0.8271 Baa -0.0089 -1.196 -0.427 -0.399 -0.1126 0.7844 -0.6100 20 C(13) Bbb 0.0032 0.428 0.153 0.143 0.0505 0.6176 0.7849 Bcc 0.0057 0.768 0.274 0.256 0.9924 0.0575 -0.1092 Baa -0.0020 -1.050 -0.375 -0.350 0.5020 0.7391 -0.4491 21 H(1) Bbb -0.0005 -0.254 -0.091 -0.085 0.6457 0.0252 0.7632 Bcc 0.0024 1.304 0.465 0.435 -0.5754 0.6731 0.4646 Baa -0.0194 -2.602 -0.929 -0.868 -0.0087 0.5948 0.8039 22 C(13) Bbb -0.0160 -2.153 -0.768 -0.718 0.9927 0.1021 -0.0648 Bcc 0.0354 4.756 1.697 1.586 -0.1206 0.7974 -0.5913 Baa -0.0011 -0.577 -0.206 -0.193 0.0732 0.9217 -0.3810 23 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 -0.1544 0.3879 0.9087 Bcc 0.0016 0.856 0.305 0.285 0.9853 -0.0077 0.1707 Baa -0.0010 -0.560 -0.200 -0.187 -0.0599 -0.6739 0.7364 24 H(1) Bbb -0.0000 -0.026 -0.009 -0.009 0.3168 0.6867 0.6543 Bcc 0.0011 0.586 0.209 0.196 0.9466 -0.2724 -0.1724 Baa -0.0031 -1.635 -0.583 -0.545 0.0061 0.5849 0.8111 25 H(1) Bbb -0.0006 -0.336 -0.120 -0.112 -0.0497 0.8103 -0.5840 Bcc 0.0037 1.971 0.703 0.657 0.9987 0.0368 -0.0340 Baa -0.0109 -5.833 -2.081 -1.946 0.8713 0.4320 0.2327 26 H(1) Bbb 0.0038 2.016 0.719 0.672 -0.4896 0.7972 0.3532 Bcc 0.0072 3.817 1.362 1.273 -0.0329 -0.4217 0.9061 Baa -0.2479 -33.265 -11.870 -11.096 0.9527 -0.0036 -0.3038 27 C(13) Bbb -0.2444 -32.801 -11.704 -10.941 0.2776 0.4162 0.8659 Bcc 0.4923 66.066 23.574 22.037 -0.1233 0.9093 -0.3975 Baa -0.0337 -17.958 -6.408 -5.990 -0.6229 0.2440 0.7433 28 H(1) Bbb -0.0017 -0.911 -0.325 -0.304 -0.2466 0.8404 -0.4826 Bcc 0.0354 18.869 6.733 6.294 0.7424 0.4839 0.4633 Baa -0.0568 -7.616 -2.718 -2.540 0.1186 0.9055 -0.4074 29 C(13) Bbb 0.0199 2.673 0.954 0.891 0.4032 0.3311 0.8531 Bcc 0.0368 4.944 1.764 1.649 0.9074 -0.2654 -0.3258 Baa -0.0735 -9.868 -3.521 -3.292 -0.3770 0.3550 0.8555 30 C(13) Bbb -0.0679 -9.112 -3.251 -3.039 0.9262 0.1420 0.3492 Bcc 0.1414 18.980 6.773 6.331 0.0025 0.9240 -0.3824 Baa -0.0611 -8.197 -2.925 -2.734 0.9403 0.1490 0.3059 31 C(13) Bbb -0.0574 -7.700 -2.747 -2.568 -0.3399 0.3712 0.8641 Bcc 0.1185 15.897 5.672 5.303 -0.0152 0.9165 -0.3997 Baa -0.0499 -6.698 -2.390 -2.234 -0.0122 0.9166 -0.3995 32 C(13) Bbb 0.0214 2.877 1.027 0.960 0.1739 0.3954 0.9019 Bcc 0.0285 3.821 1.363 1.275 0.9847 -0.0584 -0.1642 Baa -0.0424 -5.689 -2.030 -1.898 -0.0367 0.9090 -0.4152 33 C(13) Bbb 0.0195 2.615 0.933 0.872 -0.1501 0.4058 0.9016 Bcc 0.0229 3.074 1.097 1.025 0.9880 0.0954 0.1216 Baa -0.0064 -3.397 -1.212 -1.133 0.8716 0.1221 -0.4747 34 H(1) Bbb -0.0027 -1.416 -0.505 -0.472 -0.2960 0.9031 -0.3110 Bcc 0.0090 4.814 1.718 1.606 0.3908 0.4116 0.8233 Baa -0.0731 -9.808 -3.500 -3.272 0.0871 0.4025 0.9112 35 C(13) Bbb -0.0652 -8.748 -3.122 -2.918 0.9956 -0.0033 -0.0937 Bcc 0.1383 18.556 6.621 6.190 -0.0347 0.9154 -0.4011 Baa -0.0022 -1.182 -0.422 -0.394 0.1308 0.9846 -0.1162 36 H(1) Bbb -0.0010 -0.559 -0.199 -0.186 0.2937 0.0735 0.9531 Bcc 0.0033 1.740 0.621 0.580 0.9469 -0.1588 -0.2795 Baa -0.0022 -1.159 -0.414 -0.387 0.0637 0.8319 -0.5513 37 H(1) Bbb -0.0000 -0.020 -0.007 -0.007 -0.5140 0.5009 0.6964 Bcc 0.0022 1.179 0.421 0.393 0.8554 0.2390 0.4594 Baa -0.0106 -5.642 -2.013 -1.882 0.0873 0.3934 0.9152 38 H(1) Bbb -0.0011 -0.568 -0.203 -0.189 -0.0053 0.9189 -0.3945 Bcc 0.0116 6.209 2.216 2.071 0.9962 -0.0296 -0.0823 Baa -0.0090 -1.211 -0.432 -0.404 -0.2261 0.8225 0.5219 39 C(13) Bbb -0.0088 -1.176 -0.420 -0.392 0.9700 0.1410 0.1980 Bcc 0.0178 2.388 0.852 0.796 -0.0892 -0.5510 0.8297 Baa -0.0053 -2.821 -1.006 -0.941 0.8842 -0.0742 0.4611 40 H(1) Bbb -0.0033 -1.762 -0.629 -0.588 0.2047 0.9490 -0.2397 Bcc 0.0086 4.583 1.635 1.529 -0.4198 0.3063 0.8544 Baa -0.0054 -2.907 -1.037 -0.970 0.8911 -0.4466 0.0802 41 H(1) Bbb -0.0026 -1.381 -0.493 -0.461 0.3648 0.8102 0.4587 Bcc 0.0080 4.288 1.530 1.430 -0.2698 -0.3796 0.8849 Baa -0.0079 -1.065 -0.380 -0.355 0.8222 -0.2866 -0.4918 42 C(13) Bbb 0.0014 0.189 0.067 0.063 0.5358 0.6815 0.4986 Bcc 0.0065 0.876 0.313 0.292 0.1923 -0.6734 0.7138 Baa -0.0029 -1.549 -0.553 -0.517 0.0286 0.9972 0.0690 43 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.9516 -0.0061 -0.3072 Bcc 0.0050 2.685 0.958 0.895 0.3059 -0.0745 0.9491 Baa -0.0030 -1.610 -0.574 -0.537 0.9161 0.0284 -0.3998 44 H(1) Bbb -0.0011 -0.599 -0.214 -0.200 -0.2483 0.8233 -0.5105 Bcc 0.0041 2.209 0.788 0.737 0.3147 0.5669 0.7613 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 10 14:21:49 2025, MaxMem= 2147483648 cpu: 15.1 elap: 1.0 (Enter /home/prog/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-GALALLOS\SP\UM062X\Gen\C22H21N1(1+,2)\MANU\10-Dec-2025\0\\#p gen integral=grid=ultrafine m062x scrf(SMD,solvent=dichloroethane)\\Ti tle Card Required\\1,2\C,0,3.009996,2.556391,0.573469\C,0,1.66433,2.28 2559,0.738996\C,0,0.984292,1.541962,-0.226554\C,0,1.642445,1.103327,-1 .371047\C,0,2.989841,1.380918,-1.522796\C,0,3.679851,2.099308,-0.55440 1\H,0,3.534925,3.131036,1.324435\H,0,1.138477,2.63915,1.617727\H,0,1.1 22318,0.557198,-2.145009\H,0,3.502041,1.0398,-2.412524\H,0,4.731185,2. 315603,-0.685782\N,0,-0.380992,1.274705,0.003085\H,0,-0.795211,1.80195 6,0.76062\C,0,-1.148869,0.376844,-0.605143\C,0,-2.592756,0.352076,-0.4 27986\C,0,-3.347588,-0.400169,-1.334595\C,0,-3.247649,1.035623,0.60128 2\C,0,-4.723839,-0.462753,-1.220292\H,0,-2.846142,-0.928554,-2.137556\ C,0,-4.625215,0.966948,0.714981\H,0,-2.703052,1.632598,1.323662\C,0,-5 .364927,0.21914,-0.192987\H,0,-5.298545,-1.039191,-1.932297\H,0,-5.125 141,1.501431,1.511207\H,0,-6.44166,0.171245,-0.101197\H,0,-0.745522,-0 .065762,-1.505195\C,0,-0.677111,-1.604979,0.440052\H,0,-1.488702,-2.09 4542,-0.082163\C,0,0.688695,-1.761946,0.080139\C,0,1.508937,-1.287188, 1.125491\C,0,1.251201,-2.27237,-1.101774\C,0,2.884079,-1.292763,0.9849 96\C,0,2.62382,-2.281339,-1.224645\H,0,0.618867,-2.662401,-1.890585\C, 0,3.432479,-1.785507,-0.193664\H,0,3.52632,-0.930749,1.777848\H,0,3.08 5948,-2.680241,-2.11775\H,0,4.508045,-1.801173,-0.314052\C,0,-0.768647 ,-1.233586,1.888907\H,0,-1.511461,-0.457031,2.086929\H,0,-1.104965,-2. 110984,2.45016\C,0,0.670259,-0.841655,2.291156\H,0,0.983633,-1.321948, 3.218433\H,0,0.773831,0.23456,2.449988\\Version=EM64L-G16RevC.01\State =2-A\HF=-905.4956265\S2=0.765913\S2-1=0.\S2A=0.750217\RMSD=2.284e-09\D ipole=-0.8523569,0.2756822,0.3086313\Quadrupole=15.3916934,-11.5448752 ,-3.8468182,2.0285006,-1.4053474,9.172567\PG=C01 [X(C22H21N1)]\\@ The archive entry for this job was punched. Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 7 hours 19 minutes 6.2 seconds. Elapsed time: 0 days 0 hours 27 minutes 29.1 seconds. File lengths (MBytes): RWF= 821 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 10 14:21:49 2025.