Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672947/Gau-20028.inp" -scrdir="/scratch/webmo-13362/672947/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20029. 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: ES64L-G16RevC.01 3-Jul-2019 26-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------------------------------------- C14H14O2Fe UW-Bootcamp diacetylferrocene ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 3 B6 4 A5 5 D4 0 H 7 B7 3 A6 4 D5 0 H 6 B8 7 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 O 2 B11 3 A10 4 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 C 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 20 D21 0 C 16 B24 17 A23 18 D22 0 O 25 B25 16 A24 17 D23 0 C 25 B26 16 A25 17 D24 0 H 27 B27 25 A26 16 D25 0 H 27 B28 28 A27 25 D26 0 H 27 B29 28 A28 29 D27 0 Fe 1 B30 2 A29 3 D28 0 Variables: B1 1.51544 B2 1.48023 B3 1.43539 B4 1.41827 B5 1.42448 B6 1.43161 B7 1.07766 B8 1.07854 B9 1.07899 B10 1.07834 B11 1.21702 B12 1.08809 B13 1.09263 B14 1.09387 B15 5.62078 B16 1.43539 B17 1.41828 B18 1.42447 B19 1.41655 B20 1.07766 B21 1.07854 B22 1.07899 B23 1.07834 B24 1.48025 B25 1.21702 B26 1.51544 B27 1.09262 B28 1.09388 B29 1.08809 B30 4.03304 A1 117.83629 A2 128.16146 A3 107.97006 A4 108.238 A5 107.4067 A6 124.61883 A7 126.13145 A8 126.08524 A9 125.77059 A10 120.96009 A11 109.25757 A12 111.21265 A13 109.9592 A14 59.8887 A15 39.40087 A16 107.9693 A17 108.23858 A18 108.19611 A19 127.18945 A20 125.64302 A21 126.08462 A22 126.26066 A23 128.16289 A24 120.96175 A25 117.83599 A26 111.22025 A27 107.31029 A28 109.80373 A29 45.2392 D1 2.87203 D2 178.8554 D3 -0.16736 D4 0.31927 D5 178.86946 D6 178.35607 D7 -178.38294 D8 179.59787 D9 -178.37447 D10 -175.56282 D11 -54.19697 D12 64.52077 D13 -45.17181 D14 -131.42899 D15 75.18264 D16 -0.16675 D17 -0.05249 D18 -178.94382 D19 -178.16023 D20 -178.38503 D21 -179.45232 D22 178.84591 D23 -178.33105 D24 2.92038 D25 -54.10512 D26 -120.28899 D27 -118.65309 D28 -36.66388 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515438 3 6 0 1.308948 0.000000 2.206628 4 6 0 2.619556 0.056549 1.624005 5 6 0 3.567601 0.058945 2.678848 6 6 0 2.860148 0.008354 3.914196 7 6 0 1.473077 -0.024296 3.628587 8 1 0 0.662342 -0.049093 4.338132 9 1 0 3.307121 0.025839 4.895601 10 1 0 4.639327 0.120227 2.569953 11 1 0 2.848236 0.094824 0.570886 12 8 0 -1.040836 -0.022703 2.145732 13 1 0 -1.024126 0.079471 -0.358868 14 1 0 0.595879 0.826114 -0.395346 15 1 0 0.442302 -0.928170 -0.373394 16 6 0 3.427815 3.448435 2.819838 17 6 0 2.480132 3.464042 1.741882 18 6 0 1.179156 3.391219 2.301946 19 6 0 1.306883 3.326404 3.719197 20 6 0 2.686060 3.357620 4.040929 21 1 0 3.127118 3.308847 5.022992 22 1 0 0.492247 3.235493 4.420159 23 1 0 0.251428 3.358534 1.751981 24 1 0 2.711462 3.517520 0.690010 25 6 0 4.905484 3.482004 2.739160 26 8 0 5.588731 3.432815 3.745085 27 6 0 5.536561 3.608632 1.367199 28 1 0 5.173340 2.830632 0.691479 29 1 0 5.274458 4.573501 0.923461 30 1 0 6.618284 3.539074 1.461909 31 26 0 2.297099 1.709953 2.839858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515438 0.000000 3 C 2.565648 1.480233 0.000000 4 C 3.082639 2.622415 1.435389 0.000000 5 C 4.461780 3.752969 2.308242 1.418269 0.000000 6 C 4.847830 3.732902 2.306964 2.303299 1.424478 7 C 3.916273 2.576033 1.431607 2.310693 2.301297 8 H 4.388678 2.899778 2.227963 3.347885 3.347451 9 H 5.908013 4.728976 3.350215 3.343206 2.232250 10 H 5.304948 4.759182 3.352296 2.231221 1.078986 11 H 2.906433 3.002269 2.248121 1.078340 2.227616 12 O 2.384957 1.217015 2.350683 3.698237 4.639890 13 H 1.088089 2.137329 3.468620 4.148341 5.505643 14 H 1.092627 2.165325 2.821560 2.960621 4.344001 15 H 1.093871 2.150539 2.875602 3.114436 4.478624 16 C 5.620775 5.034192 4.093572 3.686216 3.395300 17 C 4.602694 4.266371 3.686088 3.412380 3.695291 18 C 4.264942 3.675510 3.395040 3.695183 4.117132 19 C 5.158036 4.198745 3.654153 4.099377 4.107245 20 C 5.900647 4.986646 4.066289 4.091822 3.676090 21 H 6.779217 5.747197 4.710214 4.731614 4.031241 22 H 5.499866 4.375857 4.004389 4.738101 4.751886 23 H 3.796367 3.376228 3.550324 4.065404 4.769002 24 H 4.494562 4.517334 4.079231 3.585961 4.080465 25 C 6.609926 6.138861 5.034184 4.266471 3.675717 26 O 7.552734 6.927442 5.698035 4.971332 4.074902 27 C 6.748701 6.610424 5.621350 4.603494 4.265854 28 H 5.937514 5.954396 5.024110 3.884192 3.769653 29 H 7.041988 7.006230 6.187786 5.286031 5.135753 30 H 7.646169 7.505304 6.424071 5.305099 4.785280 31 Fe 4.033038 3.155106 2.073973 2.077504 2.089481 6 7 8 9 10 6 C 0.000000 7 C 1.416547 0.000000 8 H 2.239056 1.077664 0.000000 9 H 1.078538 2.229698 2.703930 0.000000 10 H 2.232708 3.341667 4.355633 2.681851 0.000000 11 H 3.344449 3.354816 4.357864 4.349539 2.684198 12 O 4.283236 2.918668 2.776352 5.144790 5.697776 13 H 5.775096 4.706017 4.992246 6.809701 6.376077 14 H 4.936376 4.205320 4.814169 5.998782 5.063669 15 H 5.010638 4.230289 4.797882 6.072860 5.232347 16 C 3.654316 4.066318 4.710177 4.004688 3.550659 17 C 4.099407 4.091738 4.731489 4.738258 4.065578 18 C 4.107172 3.675882 4.030992 4.751953 4.769067 19 C 3.668802 3.356042 3.491775 4.034675 4.765031 20 C 3.356181 3.616450 3.973595 3.495274 4.057060 21 H 3.491984 3.973671 4.221364 3.290406 4.297846 22 H 4.034523 3.494973 3.290010 4.295514 5.506943 23 H 4.764903 4.056799 4.297552 5.506947 5.514470 24 H 4.767781 4.765848 5.498038 5.498513 4.335026 25 C 4.198851 4.986646 5.747139 4.376080 3.376539 26 O 4.381860 5.376225 6.061740 4.258746 3.640816 27 C 5.158720 5.901182 6.779632 5.500585 3.797449 28 H 4.868472 5.519888 6.476110 5.387418 3.340678 29 H 5.967743 6.550416 7.368851 6.350555 4.790196 30 H 5.709928 6.623085 7.524682 5.924260 4.102748 31 Fe 2.089657 2.075747 2.830459 2.842968 2.843609 11 12 13 14 15 11 H 0.000000 12 O 4.197480 0.000000 13 H 3.982445 2.506739 0.000000 14 H 2.557636 3.139491 1.784159 0.000000 15 H 2.779695 3.060321 1.779315 1.761131 0.000000 16 C 4.079265 5.698427 6.424475 5.023330 6.185847 17 C 3.585856 4.971690 5.305498 3.882888 5.283813 18 C 4.080272 4.075246 4.785610 3.767673 5.133958 19 C 4.767676 4.382248 5.710236 4.866872 5.966423 20 C 4.765851 5.376626 6.623440 5.518869 6.548946 21 H 5.498087 6.062153 7.525033 6.475301 7.367600 22 H 5.498307 4.259014 5.924438 5.385622 6.349546 23 H 4.334766 3.641119 4.103045 3.338084 4.788474 24 H 3.427499 5.360229 5.184106 3.591289 5.103340 25 C 4.517374 6.927759 7.505683 5.954122 7.004114 26 O 5.359853 7.645240 8.474504 6.990466 7.903530 27 C 4.495337 7.553467 7.647020 5.937955 7.040151 28 H 3.592395 6.990877 6.861538 5.113945 6.135575 29 H 5.105822 7.905819 7.843012 6.137692 7.436394 30 H 5.183632 8.474431 8.584318 6.861407 7.840112 31 Fe 2.839124 3.824359 4.890896 3.760567 4.552467 16 17 18 19 20 16 C 0.000000 17 C 1.435387 0.000000 18 C 2.308236 1.418279 0.000000 19 C 2.306966 2.303309 1.424470 0.000000 20 C 1.431611 2.310703 2.301293 1.416550 0.000000 21 H 2.227956 3.347888 3.347451 2.239072 1.077664 22 H 3.350214 3.343215 2.232245 1.078538 2.229697 23 H 3.352289 2.231224 1.078986 2.232702 3.341664 24 H 2.248133 1.078337 2.227612 3.344450 3.354828 25 C 1.480250 2.622444 3.752987 3.732909 2.576027 26 O 2.350719 3.698267 4.639906 4.283247 2.918677 27 C 2.565664 3.082702 4.461838 4.847857 3.916273 28 H 2.821072 2.959379 4.342968 4.935823 4.205127 29 H 2.876127 3.115922 4.479901 5.011291 4.230458 30 H 3.468613 4.148290 5.505600 5.775080 4.706023 31 Fe 2.073943 2.077469 2.089449 2.089659 2.075733 21 22 23 24 25 21 H 0.000000 22 H 2.703948 0.000000 23 H 4.355638 2.681848 0.000000 24 H 4.357872 4.349537 2.684182 0.000000 25 C 2.899734 4.728973 4.759202 3.002334 0.000000 26 O 2.776319 5.144784 5.697787 4.197539 1.217017 27 C 4.388634 5.908037 5.305020 2.906556 1.515444 28 H 4.814324 5.998299 5.062466 2.555907 2.165416 29 H 4.797559 6.073443 5.233873 2.781823 2.150412 30 H 4.992249 6.809679 6.376017 3.982404 2.137360 31 Fe 2.830453 2.842905 2.843601 2.839163 3.154992 26 27 28 29 30 26 O 0.000000 27 C 2.384947 0.000000 28 H 3.140013 1.092616 0.000000 29 H 3.059656 1.093880 1.761146 0.000000 30 H 2.506823 1.088087 1.784184 1.779279 0.000000 31 Fe 3.823941 4.033339 3.760880 4.553806 4.890507 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.364325 -0.259380 1.882295 2 6 0 -3.067345 -0.113938 0.403376 3 6 0 -1.913782 0.725777 0.009345 4 6 0 -0.974787 1.398920 0.861112 5 6 0 -0.029242 2.058381 0.034950 6 6 0 -0.367625 1.799477 -1.324316 7 6 0 -1.521969 0.978684 -1.344176 8 1 0 -2.028324 0.587631 -2.211379 9 1 0 0.182801 2.143749 -2.185566 10 1 0 0.819611 2.632058 0.373408 11 1 0 -0.980441 1.402301 1.939432 12 8 0 -3.766955 -0.650227 -0.435710 13 1 0 -4.183769 -0.962577 2.016318 14 1 0 -2.484992 -0.607021 2.429793 15 1 0 -3.647747 0.709634 2.303292 16 6 0 1.913758 -0.725865 0.006836 17 6 0 0.974715 -1.401751 0.856373 18 6 0 0.029073 -2.058332 0.028015 19 6 0 0.367453 -1.794926 -1.330377 20 6 0 1.521879 -0.974182 -1.347520 21 1 0 2.028267 -0.580265 -2.213406 22 1 0 -0.183100 -2.136146 -2.192761 23 1 0 -0.819817 -2.633070 0.364575 24 1 0 0.980446 -1.408864 1.934671 25 6 0 3.067336 0.112567 0.403610 26 8 0 3.766528 0.652201 -0.433681 27 6 0 3.364949 0.252323 1.882956 28 1 0 2.485415 0.596091 2.432550 29 1 0 3.650313 -0.718044 2.299525 30 1 0 4.183344 0.956258 2.019476 31 26 0 0.000034 0.000613 -0.326526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852467 0.3439336 0.3333900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9577371838 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. 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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -1956.30582331 A.U. after 20 cycles NFock= 20 Conv=0.28D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 581 NBasis= 581 NAE= 70 NBE= 70 NFC= 0 NFV= 0 NROrb= 581 NOA= 70 NOB= 70 NVA= 511 NVB= 511 **** Warning!!: The largest alpha MO coefficient is 0.11800165D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 31 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.19D-12 3.33D-08 XBig12= 1.37D+02 3.58D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.19D-12 3.33D-08 XBig12= 2.09D+00 7.80D-01. 3 vectors produced by pass 2 Test12= 1.19D-12 3.33D-08 XBig12= 6.43D-02 6.36D-02. 3 vectors produced by pass 3 Test12= 1.19D-12 3.33D-08 XBig12= 8.65D-04 1.18D-02. 3 vectors produced by pass 4 Test12= 1.19D-12 3.33D-08 XBig12= 2.86D-05 2.40D-03. 3 vectors produced by pass 5 Test12= 1.19D-12 3.33D-08 XBig12= 8.04D-07 3.85D-04. 3 vectors produced by pass 6 Test12= 1.19D-12 3.33D-08 XBig12= 9.88D-09 2.90D-05. 3 vectors produced by pass 7 Test12= 1.19D-12 3.33D-08 XBig12= 9.01D-11 4.55D-06. 3 vectors produced by pass 8 Test12= 1.19D-12 3.33D-08 XBig12= 4.62D-12 8.65D-07. 1 vectors produced by pass 9 Test12= 1.19D-12 3.33D-08 XBig12= 2.30D-14 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 28 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 154.4101 Anisotropy = 51.2224 XX= 144.1442 YX= 5.4874 ZX= -13.9298 XY= 4.7484 YY= 140.6699 ZY= -6.1302 XZ= -21.1529 YZ= -14.4874 ZZ= 178.4161 Eigenvalues: 136.4306 138.2413 188.5584 2 C Isotropic = -23.0826 Anisotropy = 180.5498 XX= -15.1021 YX= -82.9825 ZX= 19.6270 XY= -85.6487 YY= 33.7739 ZY= 9.7532 XZ= 23.8368 YZ= 9.2987 ZZ= -87.9194 Eigenvalues: -106.8487 -59.6830 97.2840 3 C Isotropic = 99.0406 Anisotropy = 70.5013 XX= 64.8514 YX= -32.9292 ZX= 4.1346 XY= -11.4570 YY= 137.9419 ZY= -11.7736 XZ= 4.1574 YZ= -6.4252 ZZ= 94.3285 Eigenvalues: 58.5719 92.5084 146.0414 4 C Isotropic = 109.1560 Anisotropy = 83.2031 XX= 128.7855 YX= -23.6581 ZX= 12.8766 XY= -22.1908 YY= 140.4380 ZY= -28.3746 XZ= 4.2899 YZ= -23.6850 ZZ= 58.2446 Eigenvalues: 50.6468 112.1965 164.6248 5 C Isotropic = 104.8082 Anisotropy = 86.8549 XX= 110.9667 YX= -49.8161 ZX= -8.0717 XY= -60.4328 YY= 103.0702 ZY= -17.1506 XZ= -6.9929 YZ= -13.8798 ZZ= 100.3877 Eigenvalues: 46.6708 105.0423 162.7115 6 C Isotropic = 106.1963 Anisotropy = 91.8009 XX= 126.3909 YX= -35.3276 ZX= 8.3516 XY= -46.1331 YY= 122.2114 ZY= 36.7265 XZ= 14.1456 YZ= 27.8593 ZZ= 69.9864 Eigenvalues: 43.8640 107.3279 167.3969 7 C Isotropic = 107.4498 Anisotropy = 91.9155 XX= 109.9261 YX= -31.2542 ZX= -30.8958 XY= -25.0095 YY= 152.4837 ZY= 3.0529 XZ= -31.2059 YZ= -0.6874 ZZ= 59.9398 Eigenvalues: 43.8493 109.7734 168.7268 8 H Isotropic = 27.3185 Anisotropy = 4.5317 XX= 27.8411 YX= 2.7683 ZX= 2.3631 XY= 1.9370 YY= 25.6442 ZY= -0.1612 XZ= 0.1177 YZ= 1.3520 ZZ= 28.4703 Eigenvalues: 24.1394 27.4764 30.3397 9 H Isotropic = 27.7442 Anisotropy = 4.6601 XX= 27.4228 YX= 1.4225 ZX= -1.0119 XY= 2.0967 YY= 25.8401 ZY= -1.1546 XZ= -1.6272 YZ= 0.0328 ZZ= 29.9698 Eigenvalues: 24.6894 27.6923 30.8509 10 H Isotropic = 28.2155 Anisotropy = 3.9869 XX= 29.0565 YX= 1.8919 ZX= 0.8217 XY= 2.7908 YY= 26.7897 ZY= 0.3829 XZ= 1.1783 YZ= -0.4109 ZZ= 28.8004 Eigenvalues: 25.2359 28.5372 30.8735 11 H Isotropic = 27.6446 Anisotropy = 4.0084 XX= 27.6047 YX= 1.6534 ZX= -1.7114 XY= 1.8787 YY= 26.0090 ZY= 0.3347 XZ= -0.2671 YZ= -1.8804 ZZ= 29.3202 Eigenvalues: 24.8657 27.7513 30.3169 12 O Isotropic = -303.4283 Anisotropy = 957.1940 XX= -309.4727 YX= -476.7563 ZX= -198.8595 XY= -479.0930 YY= -20.2768 ZY= -155.6302 XZ= -167.7327 YZ= -153.3534 ZZ= -580.5352 Eigenvalues: -865.3306 -379.6552 334.7011 13 H Isotropic = 29.8650 Anisotropy = 6.9443 XX= 31.5876 YX= 3.6333 ZX= -0.2870 XY= 2.8903 YY= 28.8844 ZY= 0.5367 XZ= -3.2076 YZ= -2.4214 ZZ= 29.1229 Eigenvalues: 26.6866 28.4137 34.4945 14 H Isotropic = 29.1665 Anisotropy = 3.0160 XX= 31.0783 YX= 1.5226 ZX= -1.0452 XY= -0.3899 YY= 26.8469 ZY= -2.4183 XZ= 1.3155 YZ= -1.6105 ZZ= 29.5742 Eigenvalues: 25.7187 30.6036 31.1771 15 H Isotropic = 29.6295 Anisotropy = 6.0906 XX= 30.3943 YX= -0.5362 ZX= -4.3470 XY= -0.4068 YY= 29.5005 ZY= 2.5234 XZ= -1.8150 YZ= 2.0666 ZZ= 28.9937 Eigenvalues: 25.8330 29.3656 33.6899 16 C Isotropic = 99.0492 Anisotropy = 70.4747 XX= 64.8694 YX= -32.9095 ZX= -4.2454 XY= -11.4327 YY= 137.8775 ZY= 11.8971 XZ= -4.1963 YZ= 6.5701 ZZ= 94.4006 Eigenvalues: 58.5922 92.5230 146.0323 17 C Isotropic = 109.1643 Anisotropy = 83.1978 XX= 128.7770 YX= -23.6187 ZX= -12.9496 XY= -22.1650 YY= 140.2750 ZY= 28.6552 XZ= -4.3747 YZ= 23.9608 ZZ= 58.4411 Eigenvalues: 50.6653 112.1981 164.6296 18 C Isotropic = 104.8028 Anisotropy = 86.8597 XX= 110.9464 YX= -49.8454 ZX= 7.8751 XY= -60.4539 YY= 102.9763 ZY= 17.1653 XZ= 6.7728 YZ= 13.8878 ZZ= 100.4856 Eigenvalues: 46.6744 105.0246 162.7092 19 C Isotropic = 106.2026 Anisotropy = 91.8005 XX= 126.3872 YX= -35.2946 ZX= -8.4675 XY= -46.0901 YY= 122.4427 ZY= -36.5608 XZ= -14.3141 YZ= -27.6807 ZZ= 69.7779 Eigenvalues: 43.8659 107.3390 167.4029 20 C Isotropic = 107.4400 Anisotropy = 91.9118 XX= 109.9172 YX= -31.3535 ZX= 30.7756 XY= -25.1072 YY= 152.4867 ZY= -2.7282 XZ= 31.1200 YZ= 0.9921 ZZ= 59.9162 Eigenvalues: 43.8411 109.7644 168.7146 21 H Isotropic = 27.3161 Anisotropy = 4.5347 XX= 27.8397 YX= 2.7756 ZX= -2.3556 XY= 1.9374 YY= 25.6460 ZY= 0.1515 XZ= -0.1129 YZ= -1.3638 ZZ= 28.4627 Eigenvalues: 24.1377 27.4714 30.3393 22 H Isotropic = 27.7470 Anisotropy = 4.6577 XX= 27.4265 YX= 1.4198 ZX= 1.0167 XY= 2.0904 YY= 25.8376 ZY= 1.1372 XZ= 1.6324 YZ= -0.0499 ZZ= 29.9769 Eigenvalues: 24.6912 27.6977 30.8521 23 H Isotropic = 28.2127 Anisotropy = 3.9897 XX= 29.0537 YX= 1.8941 ZX= -0.8189 XY= 2.7949 YY= 26.7870 ZY= -0.3930 XZ= -1.1699 YZ= 0.4044 ZZ= 28.7975 Eigenvalues: 25.2334 28.5322 30.8725 24 H Isotropic = 27.6453 Anisotropy = 4.0044 XX= 27.6066 YX= 1.6472 ZX= 1.7176 XY= 1.8772 YY= 26.0030 ZY= -0.3444 XZ= 0.2685 YZ= 1.8640 ZZ= 29.3262 Eigenvalues: 24.8662 27.7548 30.3149 25 C Isotropic = -23.0847 Anisotropy = 180.5476 XX= -15.0778 YX= -82.9194 ZX= -19.9744 XY= -85.5785 YY= 33.7953 ZY= -9.2624 XZ= -24.1916 YZ= -8.8032 ZZ= -87.9717 Eigenvalues: -106.8513 -59.6832 97.2804 26 O Isotropic = -303.3989 Anisotropy = 957.1665 XX= -309.0305 YX= -477.4307 ZX= 196.7684 XY= -479.8694 YY= -21.7532 ZY= 158.1423 XZ= 165.7163 YZ= 155.6891 ZZ= -579.4130 Eigenvalues: -865.2667 -379.6421 334.7121 27 C Isotropic = 154.4098 Anisotropy = 51.2150 XX= 144.1394 YX= 5.4312 ZX= 13.9688 XY= 4.6790 YY= 140.6096 ZY= 5.9791 XZ= 21.1572 YZ= 14.3661 ZZ= 178.4805 Eigenvalues: 136.4267 138.2496 188.5532 28 H Isotropic = 29.1663 Anisotropy = 3.0218 XX= 31.0792 YX= 1.5275 ZX= 1.0524 XY= -0.3745 YY= 26.8247 ZY= 2.4048 XZ= -1.3224 YZ= 1.5985 ZZ= 29.5951 Eigenvalues: 25.7144 30.6038 31.1809 29 H Isotropic = 29.6309 Anisotropy = 6.0953 XX= 30.4010 YX= -0.5607 ZX= 4.3421 XY= -0.4243 YY= 29.5185 ZY= -2.5203 XZ= 1.8142 YZ= -2.0604 ZZ= 28.9733 Eigenvalues: 25.8391 29.3592 33.6945 30 H Isotropic = 29.8649 Anisotropy = 6.9418 XX= 31.5790 YX= 3.6342 ZX= 0.2988 XY= 2.8813 YY= 28.8859 ZY= -0.5359 XZ= 3.2140 YZ= 2.4246 ZZ= 29.1300 Eigenvalues: 26.6879 28.4140 34.4928 31 Fe Isotropic = -6000.3177 Anisotropy = 9713.4903 XX= -5236.5092 YX= -4513.6671 ZX= -7.4851 XY= -4584.7860 YY= -3147.9354 ZY= 11.0544 XZ= -7.4755 YZ= 11.0549 ZZ= -9616.5086 Eigenvalues: -9616.5276 -8859.7681 475.3425 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -256.03989 -29.98415 -25.87120 -25.85261 -25.85196 Alpha occ. eigenvalues -- -19.11349 -19.11348 -10.26893 -10.26893 -10.20118 Alpha occ. eigenvalues -- -10.20117 -10.20011 -10.20011 -10.19921 -10.19920 Alpha occ. eigenvalues -- -10.19685 -10.19685 -10.19512 -10.19512 -10.18006 Alpha occ. eigenvalues -- -10.18006 -3.42239 -2.22569 -2.18307 -2.18169 Alpha occ. eigenvalues -- -1.04764 -1.04759 -0.91582 -0.90127 -0.77338 Alpha occ. eigenvalues -- -0.77319 -0.73695 -0.73677 -0.72607 -0.72590 Alpha occ. eigenvalues -- -0.61417 -0.61060 -0.56810 -0.56704 -0.55952 Alpha occ. eigenvalues -- -0.55213 -0.50493 -0.50328 -0.46452 -0.45575 Alpha occ. eigenvalues -- -0.45500 -0.45295 -0.44585 -0.44575 -0.43047 Alpha occ. eigenvalues -- -0.42807 -0.42432 -0.40880 -0.40599 -0.40070 Alpha occ. eigenvalues -- -0.39883 -0.39208 -0.38781 -0.38776 -0.36906 Alpha occ. eigenvalues -- -0.36553 -0.29469 -0.29373 -0.27448 -0.26968 Alpha occ. eigenvalues -- -0.26783 -0.26229 -0.25193 -0.22755 -0.22676 Alpha virt. eigenvalues -- -0.06493 -0.04901 -0.03383 -0.02234 -0.01868 Alpha virt. eigenvalues -- 0.00626 0.00628 0.00978 0.02458 0.02818 Alpha virt. eigenvalues -- 0.03190 0.03378 0.03407 0.03597 0.03816 Alpha virt. eigenvalues -- 0.04963 0.05179 0.05723 0.05993 0.06122 Alpha virt. eigenvalues -- 0.06551 0.06831 0.06932 0.07237 0.07852 Alpha virt. eigenvalues -- 0.08048 0.08416 0.09569 0.10062 0.10081 Alpha virt. eigenvalues -- 0.10382 0.10530 0.11896 0.11907 0.12212 Alpha virt. eigenvalues -- 0.12280 0.13066 0.13421 0.13928 0.14215 Alpha virt. eigenvalues -- 0.14690 0.15292 0.15624 0.16384 0.16474 Alpha virt. eigenvalues -- 0.16750 0.17027 0.17077 0.17280 0.17352 Alpha virt. eigenvalues -- 0.17464 0.18336 0.18500 0.18828 0.19247 Alpha virt. eigenvalues -- 0.20033 0.20064 0.20527 0.20654 0.20887 Alpha virt. eigenvalues -- 0.20972 0.21698 0.21842 0.21868 0.22659 Alpha virt. eigenvalues -- 0.23186 0.23334 0.23387 0.23406 0.24025 Alpha virt. eigenvalues -- 0.24518 0.24661 0.24768 0.25037 0.25796 Alpha virt. eigenvalues -- 0.26372 0.26499 0.26638 0.27264 0.27697 Alpha virt. eigenvalues -- 0.28005 0.28564 0.29318 0.29888 0.30113 Alpha virt. eigenvalues -- 0.30736 0.31489 0.31614 0.33256 0.33545 Alpha virt. eigenvalues -- 0.33828 0.33994 0.34546 0.35408 0.35542 Alpha virt. eigenvalues -- 0.36210 0.36816 0.37339 0.38206 0.38209 Alpha virt. eigenvalues -- 0.38578 0.39935 0.40983 0.41098 0.41518 Alpha virt. eigenvalues -- 0.42683 0.43470 0.43546 0.44698 0.45445 Alpha virt. eigenvalues -- 0.45948 0.46577 0.47647 0.48856 0.50034 Alpha virt. eigenvalues -- 0.50178 0.50892 0.51742 0.52650 0.53632 Alpha virt. eigenvalues -- 0.54154 0.54408 0.55618 0.56137 0.56511 Alpha virt. eigenvalues -- 0.57767 0.58275 0.58907 0.59419 0.60352 Alpha virt. eigenvalues -- 0.60780 0.61330 0.61632 0.62040 0.62262 Alpha virt. eigenvalues -- 0.62741 0.63085 0.63666 0.63834 0.64319 Alpha virt. eigenvalues -- 0.64902 0.65111 0.65914 0.66020 0.67018 Alpha virt. eigenvalues -- 0.67634 0.67952 0.68559 0.68646 0.68900 Alpha virt. eigenvalues -- 0.69359 0.69536 0.70552 0.70954 0.71954 Alpha virt. eigenvalues -- 0.72107 0.72559 0.73315 0.73441 0.74033 Alpha virt. eigenvalues -- 0.74471 0.75330 0.75570 0.76196 0.76798 Alpha virt. eigenvalues -- 0.77131 0.78028 0.78680 0.80411 0.80430 Alpha virt. eigenvalues -- 0.81520 0.82118 0.84337 0.85974 0.86170 Alpha virt. eigenvalues -- 0.86468 0.87370 0.90432 0.91400 0.91842 Alpha virt. eigenvalues -- 0.93655 0.93745 0.95148 0.96638 0.96950 Alpha virt. eigenvalues -- 0.98003 1.00460 1.00995 1.02367 1.03778 Alpha virt. eigenvalues -- 1.04225 1.04816 1.04939 1.06594 1.07323 Alpha virt. eigenvalues -- 1.08389 1.10022 1.10975 1.11603 1.13626 Alpha virt. eigenvalues -- 1.13703 1.14227 1.14615 1.16036 1.16292 Alpha virt. eigenvalues -- 1.17519 1.17702 1.19001 1.19063 1.19402 Alpha virt. eigenvalues -- 1.20646 1.21127 1.22653 1.22770 1.23424 Alpha virt. eigenvalues -- 1.24235 1.26680 1.27127 1.27569 1.28767 Alpha virt. eigenvalues -- 1.29377 1.29903 1.30228 1.30950 1.31288 Alpha virt. eigenvalues -- 1.32006 1.32956 1.34386 1.35367 1.36352 Alpha virt. eigenvalues -- 1.37654 1.38074 1.39197 1.40664 1.40785 Alpha virt. eigenvalues -- 1.42491 1.42678 1.42954 1.43034 1.43357 Alpha virt. eigenvalues -- 1.44856 1.45024 1.45689 1.46882 1.47111 Alpha virt. eigenvalues -- 1.48532 1.49083 1.49700 1.51176 1.51610 Alpha virt. eigenvalues -- 1.52722 1.53523 1.54792 1.55582 1.58466 Alpha virt. eigenvalues -- 1.59429 1.62707 1.64311 1.65050 1.66455 Alpha virt. eigenvalues -- 1.68421 1.70221 1.71209 1.74121 1.74130 Alpha virt. eigenvalues -- 1.75751 1.75785 1.77853 1.78803 1.80067 Alpha virt. eigenvalues -- 1.82366 1.83119 1.83257 1.85329 1.86474 Alpha virt. eigenvalues -- 1.86591 1.87957 1.89069 1.90782 1.91786 Alpha virt. eigenvalues -- 1.95300 1.97826 1.98679 1.99986 2.01074 Alpha virt. eigenvalues -- 2.02318 2.04964 2.05701 2.07965 2.08952 Alpha virt. eigenvalues -- 2.10050 2.11570 2.11750 2.12572 2.13660 Alpha virt. eigenvalues -- 2.16110 2.16985 2.17934 2.19543 2.20056 Alpha virt. eigenvalues -- 2.24682 2.25814 2.26727 2.27298 2.29502 Alpha virt. eigenvalues -- 2.29613 2.31005 2.31768 2.36925 2.37385 Alpha virt. eigenvalues -- 2.38661 2.39120 2.41565 2.43943 2.46965 Alpha virt. eigenvalues -- 2.47083 2.48553 2.49306 2.50437 2.51328 Alpha virt. eigenvalues -- 2.55759 2.60250 2.60689 2.63181 2.63252 Alpha virt. eigenvalues -- 2.64550 2.66009 2.67321 2.67415 2.72677 Alpha virt. eigenvalues -- 2.73719 2.75865 2.76856 2.80476 2.82159 Alpha virt. eigenvalues -- 2.84424 2.85705 2.86683 2.87706 2.89274 Alpha virt. eigenvalues -- 2.91177 2.92099 2.95490 2.96081 2.97369 Alpha virt. eigenvalues -- 2.99612 3.01557 3.01709 3.03221 3.04228 Alpha virt. eigenvalues -- 3.06606 3.08170 3.08632 3.10510 3.12064 Alpha virt. eigenvalues -- 3.13285 3.13805 3.15484 3.17092 3.17868 Alpha virt. eigenvalues -- 3.18352 3.21416 3.21507 3.23606 3.24366 Alpha virt. eigenvalues -- 3.25937 3.25948 3.29219 3.30550 3.33106 Alpha virt. eigenvalues -- 3.35058 3.35592 3.36609 3.38188 3.39802 Alpha virt. eigenvalues -- 3.40105 3.42639 3.43306 3.46185 3.47594 Alpha virt. eigenvalues -- 3.47659 3.49379 3.50229 3.51286 3.51782 Alpha virt. eigenvalues -- 3.52037 3.52436 3.53662 3.53889 3.56057 Alpha virt. eigenvalues -- 3.56079 3.56809 3.58257 3.58665 3.59110 Alpha virt. eigenvalues -- 3.59193 3.62126 3.62355 3.64055 3.64285 Alpha virt. eigenvalues -- 3.65102 3.65751 3.66390 3.68616 3.68694 Alpha virt. eigenvalues -- 3.69385 3.69777 3.70485 3.71165 3.72877 Alpha virt. eigenvalues -- 3.74318 3.75907 3.75984 3.77245 3.77367 Alpha virt. eigenvalues -- 3.77832 3.79309 3.79840 3.82329 3.83550 Alpha virt. eigenvalues -- 3.86457 3.87248 3.88972 3.90279 3.91231 Alpha virt. eigenvalues -- 3.92859 3.94950 3.95330 3.98613 3.98942 Alpha virt. eigenvalues -- 4.03128 4.04171 4.05347 4.08560 4.12313 Alpha virt. eigenvalues -- 4.14222 4.16067 4.18469 4.19451 4.19498 Alpha virt. eigenvalues -- 4.24651 4.24969 4.26510 4.30156 4.30834 Alpha virt. eigenvalues -- 4.38399 4.42752 4.48048 4.55840 4.55890 Alpha virt. eigenvalues -- 4.64300 4.65546 4.75154 4.76087 4.83739 Alpha virt. eigenvalues -- 4.84022 5.10039 5.10138 5.11144 5.11973 Alpha virt. eigenvalues -- 5.41045 5.41147 6.01860 6.02517 6.06201 Alpha virt. eigenvalues -- 6.06860 6.09600 6.13752 6.14021 6.30936 Alpha virt. eigenvalues -- 6.35869 6.36425 6.37151 6.38153 6.49818 Alpha virt. eigenvalues -- 6.51598 6.83413 6.84209 6.88726 6.88874 Alpha virt. eigenvalues -- 7.06532 7.06558 7.24945 7.25513 7.29935 Alpha virt. eigenvalues -- 7.30303 8.52412 8.59414 9.09116 23.91294 Alpha virt. eigenvalues -- 23.91844 23.97466 23.98680 23.99030 23.99696 Alpha virt. eigenvalues -- 24.02674 24.03999 24.13872 24.13953 24.28924 Alpha virt. eigenvalues -- 24.30043 24.32157 24.33088 26.95896 34.28013 Alpha virt. eigenvalues -- 34.33586 34.76880 50.05817 50.05894 147.79974 Alpha virt. eigenvalues -- 777.63980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.523105 -0.232226 0.384763 -0.068246 0.034209 -0.017834 2 C -0.232226 6.251940 -1.082374 -0.028027 0.223864 -0.500862 3 C 0.384763 -1.082374 9.677590 -0.784609 0.081755 0.315260 4 C -0.068246 -0.028027 -0.784609 9.748639 -1.604534 1.609017 5 C 0.034209 0.223864 0.081755 -1.604534 7.400486 -1.278170 6 C -0.017834 -0.500862 0.315260 1.609017 -1.278170 7.919188 7 C -0.160274 1.169037 -0.910931 -3.054205 2.392838 -2.733633 8 H -0.000825 -0.024130 -0.093834 0.004049 0.014115 -0.059552 9 H 0.000388 -0.002019 0.022502 0.004316 -0.064695 0.469272 10 H 0.000440 -0.003089 0.017162 -0.102097 0.484432 -0.074157 11 H -0.005763 0.005346 -0.065631 0.452864 -0.045700 0.011238 12 O -0.014560 0.369652 0.080383 -0.069906 0.026793 -0.028139 13 H 0.438139 -0.043282 -0.026381 0.007168 0.000537 -0.000090 14 H 0.408063 -0.044301 0.039610 -0.021062 0.001314 -0.002646 15 H 0.402137 -0.046023 0.001831 -0.005111 0.002396 -0.000790 16 C -0.052671 -0.000424 -0.664635 0.401504 -0.794956 0.321010 17 C 0.036911 0.096709 0.402260 0.777611 -0.126646 -0.074067 18 C -0.036170 0.006087 -0.795502 -0.126903 0.167905 -0.042916 19 C -0.044211 0.238282 0.321595 -0.073481 -0.043199 -0.118925 20 C 0.036875 -0.282396 -0.539737 -0.357704 0.121415 0.392070 21 H -0.000053 0.000843 0.001327 -0.003850 0.008023 -0.019106 22 H -0.000101 -0.002122 0.001113 -0.000178 -0.002910 0.008572 23 H -0.006223 0.008716 -0.009308 -0.005449 0.001847 -0.005764 24 H -0.000709 -0.000600 -0.007386 -0.012175 0.003762 0.001028 25 C 0.003315 -0.065233 -0.000766 0.096687 0.006170 0.237978 26 O -0.000059 0.000368 -0.005866 -0.002605 -0.007706 -0.013047 27 C -0.000293 0.003328 -0.052585 0.036848 -0.036167 -0.044200 28 H 0.000204 -0.000178 -0.003030 0.013972 -0.017353 0.005951 29 H 0.000005 -0.000124 0.001463 -0.002544 0.000852 0.000147 30 H 0.000003 -0.000033 -0.000260 0.000267 0.000944 -0.001158 31 Fe -0.099977 -0.222157 -0.980468 -0.268808 -0.686133 -0.001613 7 8 9 10 11 12 1 C -0.160274 -0.000825 0.000388 0.000440 -0.005763 -0.014560 2 C 1.169037 -0.024130 -0.002019 -0.003089 0.005346 0.369652 3 C -0.910931 -0.093834 0.022502 0.017162 -0.065631 0.080383 4 C -3.054205 0.004049 0.004316 -0.102097 0.452864 -0.069906 5 C 2.392838 0.014115 -0.064695 0.484432 -0.045700 0.026793 6 C -2.733633 -0.059552 0.469272 -0.074157 0.011238 -0.028139 7 C 12.728880 0.485009 -0.070751 0.005514 0.006094 -0.037719 8 H 0.485009 0.509783 -0.001142 -0.000004 -0.000033 0.003622 9 H -0.070751 -0.001142 0.529403 -0.000612 0.000026 0.000205 10 H 0.005514 -0.000004 -0.000612 0.524538 -0.000979 0.000032 11 H 0.006094 -0.000033 0.000026 -0.000979 0.545347 -0.000018 12 O -0.037719 0.003622 0.000205 0.000032 -0.000018 8.159787 13 H 0.002333 -0.000008 -0.000000 -0.000000 -0.000014 0.003604 14 H 0.003840 0.000001 0.000000 0.000009 -0.001093 0.003719 15 H 0.013319 0.000014 -0.000001 -0.000010 -0.000278 0.000539 16 C -0.538708 0.001335 0.001128 -0.009295 -0.007400 -0.005858 17 C -0.356352 -0.003863 -0.000177 -0.005438 -0.012168 -0.002638 18 C 0.120389 0.008036 -0.002911 0.001840 0.003763 -0.007634 19 C 0.392463 -0.019111 0.008583 -0.005758 0.001018 -0.013094 20 C -0.811310 0.004701 -0.021248 0.020158 -0.002911 0.006917 21 H 0.004712 0.000064 0.000892 -0.000006 0.000010 -0.000006 22 H -0.021248 0.000893 -0.000044 0.000012 0.000004 -0.000094 23 H 0.020192 -0.000006 0.000012 0.000008 0.000033 0.000451 24 H -0.002916 0.000010 0.000004 0.000034 0.000601 0.000025 25 C -0.282472 0.000843 -0.002125 0.008698 -0.000618 0.000368 26 O 0.006889 -0.000006 -0.000094 0.000453 0.000025 -0.000000 27 C 0.036903 -0.000052 -0.000102 -0.006217 -0.000702 -0.000059 28 H -0.004085 0.000001 -0.000004 0.000425 -0.000029 0.000001 29 H -0.000345 0.000000 -0.000000 0.000005 0.000013 -0.000000 30 H 0.000387 -0.000000 0.000002 0.000041 0.000005 -0.000000 31 Fe -1.929725 0.040230 0.011582 0.026124 0.012092 -0.018518 13 14 15 16 17 18 1 C 0.438139 0.408063 0.402137 -0.052671 0.036911 -0.036170 2 C -0.043282 -0.044301 -0.046023 -0.000424 0.096709 0.006087 3 C -0.026381 0.039610 0.001831 -0.664635 0.402260 -0.795502 4 C 0.007168 -0.021062 -0.005111 0.401504 0.777611 -0.126903 5 C 0.000537 0.001314 0.002396 -0.794956 -0.126646 0.167905 6 C -0.000090 -0.002646 -0.000790 0.321010 -0.074067 -0.042916 7 C 0.002333 0.003840 0.013319 -0.538708 -0.356352 0.120389 8 H -0.000008 0.000001 0.000014 0.001335 -0.003863 0.008036 9 H -0.000000 0.000000 -0.000001 0.001128 -0.000177 -0.002911 10 H -0.000000 0.000009 -0.000010 -0.009295 -0.005438 0.001840 11 H -0.000014 -0.001093 -0.000278 -0.007400 -0.012168 0.003763 12 O 0.003604 0.003719 0.000539 -0.005858 -0.002638 -0.007634 13 H 0.512292 -0.024013 -0.021701 -0.000259 0.000266 0.000946 14 H -0.024013 0.552829 -0.032165 -0.003037 0.014003 -0.017378 15 H -0.021701 -0.032165 0.535471 0.001468 -0.002557 0.000857 16 C -0.000259 -0.003037 0.001468 9.675495 -0.784742 0.082037 17 C 0.000266 0.014003 -0.002557 -0.784742 9.751126 -1.606262 18 C 0.000946 -0.017378 0.000857 0.082037 -1.606262 7.402086 19 C -0.001155 0.005948 0.000149 0.315776 1.611542 -1.280582 20 C 0.000385 -0.004080 -0.000345 -0.912633 -3.057904 2.396160 21 H -0.000000 0.000001 0.000000 -0.093769 0.004106 0.014090 22 H 0.000002 -0.000004 -0.000000 0.022503 0.004280 -0.064660 23 H 0.000041 0.000427 0.000005 0.017107 -0.102202 0.484565 24 H 0.000005 -0.000029 0.000013 -0.065614 0.452915 -0.045812 25 C -0.000033 -0.000181 -0.000124 -1.081451 -0.028736 0.224574 26 O -0.000000 0.000001 -0.000000 0.080186 -0.069986 0.026797 27 C 0.000003 0.000205 0.000005 0.384067 -0.068538 0.034168 28 H -0.000000 -0.000002 -0.000000 0.039493 -0.020956 0.001304 29 H 0.000000 -0.000000 -0.000000 0.001906 -0.005154 0.002381 30 H 0.000000 -0.000000 0.000000 -0.026331 0.007139 0.000542 31 Fe 0.000391 -0.014248 0.004540 -0.978312 -0.269232 -0.686333 19 20 21 22 23 24 1 C -0.044211 0.036875 -0.000053 -0.000101 -0.006223 -0.000709 2 C 0.238282 -0.282396 0.000843 -0.002122 0.008716 -0.000600 3 C 0.321595 -0.539737 0.001327 0.001113 -0.009308 -0.007386 4 C -0.073481 -0.357704 -0.003850 -0.000178 -0.005449 -0.012175 5 C -0.043199 0.121415 0.008023 -0.002910 0.001847 0.003762 6 C -0.118925 0.392070 -0.019106 0.008572 -0.005764 0.001028 7 C 0.392463 -0.811310 0.004712 -0.021248 0.020192 -0.002916 8 H -0.019111 0.004701 0.000064 0.000893 -0.000006 0.000010 9 H 0.008583 -0.021248 0.000892 -0.000044 0.000012 0.000004 10 H -0.005758 0.020158 -0.000006 0.000012 0.000008 0.000034 11 H 0.001018 -0.002911 0.000010 0.000004 0.000033 0.000601 12 O -0.013094 0.006917 -0.000006 -0.000094 0.000451 0.000025 13 H -0.001155 0.000385 -0.000000 0.000002 0.000041 0.000005 14 H 0.005948 -0.004080 0.000001 -0.000004 0.000427 -0.000029 15 H 0.000149 -0.000345 0.000000 -0.000000 0.000005 0.000013 16 C 0.315776 -0.912633 -0.093769 0.022503 0.017107 -0.065614 17 C 1.611542 -3.057904 0.004106 0.004280 -0.102202 0.452915 18 C -1.280582 2.396160 0.014090 -0.064660 0.484565 -0.045812 19 C 7.922812 -2.738748 -0.059491 0.469212 -0.074189 0.011258 20 C -2.738748 12.738983 0.484861 -0.070671 0.005505 0.006018 21 H -0.059491 0.484861 0.509783 -0.001142 -0.000004 -0.000033 22 H 0.469212 -0.070671 -0.001142 0.529406 -0.000612 0.000026 23 H -0.074189 0.005505 -0.000004 -0.000612 0.524530 -0.000978 24 H 0.011258 0.006018 -0.000033 0.000026 -0.000978 0.545350 25 C -0.501786 1.170287 -0.024156 -0.002014 -0.003082 0.005336 26 O -0.028142 -0.037764 0.003625 0.000205 0.000032 -0.000017 27 C -0.017721 -0.160416 -0.000825 0.000389 0.000436 -0.005766 28 H -0.002635 0.003792 0.000001 0.000000 0.000009 -0.001094 29 H -0.000796 0.013331 0.000014 -0.000001 -0.000010 -0.000274 30 H -0.000090 0.002346 -0.000008 -0.000000 -0.000000 -0.000014 31 Fe -0.001630 -1.931311 0.040225 0.011576 0.026173 0.012178 25 26 27 28 29 30 1 C 0.003315 -0.000059 -0.000293 0.000204 0.000005 0.000003 2 C -0.065233 0.000368 0.003328 -0.000178 -0.000124 -0.000033 3 C -0.000766 -0.005866 -0.052585 -0.003030 0.001463 -0.000260 4 C 0.096687 -0.002605 0.036848 0.013972 -0.002544 0.000267 5 C 0.006170 -0.007706 -0.036167 -0.017353 0.000852 0.000944 6 C 0.237978 -0.013047 -0.044200 0.005951 0.000147 -0.001158 7 C -0.282472 0.006889 0.036903 -0.004085 -0.000345 0.000387 8 H 0.000843 -0.000006 -0.000052 0.000001 0.000000 -0.000000 9 H -0.002125 -0.000094 -0.000102 -0.000004 -0.000000 0.000002 10 H 0.008698 0.000453 -0.006217 0.000425 0.000005 0.000041 11 H -0.000618 0.000025 -0.000702 -0.000029 0.000013 0.000005 12 O 0.000368 -0.000000 -0.000059 0.000001 -0.000000 -0.000000 13 H -0.000033 -0.000000 0.000003 -0.000000 0.000000 0.000000 14 H -0.000181 0.000001 0.000205 -0.000002 -0.000000 -0.000000 15 H -0.000124 -0.000000 0.000005 -0.000000 -0.000000 0.000000 16 C -1.081451 0.080186 0.384067 0.039493 0.001906 -0.026331 17 C -0.028736 -0.069986 -0.068538 -0.020956 -0.005154 0.007139 18 C 0.224574 0.026797 0.034168 0.001304 0.002381 0.000542 19 C -0.501786 -0.028142 -0.017721 -0.002635 -0.000796 -0.000090 20 C 1.170287 -0.037764 -0.160416 0.003792 0.013331 0.002346 21 H -0.024156 0.003625 -0.000825 0.000001 0.000014 -0.000008 22 H -0.002014 0.000205 0.000389 0.000000 -0.000001 -0.000000 23 H -0.003082 0.000032 0.000436 0.000009 -0.000010 -0.000000 24 H 0.005336 -0.000017 -0.005766 -0.001094 -0.000274 -0.000014 25 C 6.251676 0.369831 -0.231935 -0.044244 -0.046006 -0.043358 26 O 0.369831 8.159828 -0.014433 0.003735 0.000521 0.003596 27 C -0.231935 -0.014433 5.523076 0.408026 0.402137 0.438185 28 H -0.044244 0.003735 0.408026 0.552909 -0.032160 -0.024029 29 H -0.046006 0.000521 0.402137 -0.032160 0.535418 -0.021701 30 H -0.043358 0.003596 0.438185 -0.024029 -0.021701 0.512306 31 Fe -0.222773 -0.018487 -0.099315 -0.014219 0.004503 0.000396 31 1 C -0.099977 2 C -0.222157 3 C -0.980468 4 C -0.268808 5 C -0.686133 6 C -0.001613 7 C -1.929725 8 H 0.040230 9 H 0.011582 10 H 0.026124 11 H 0.012092 12 O -0.018518 13 H 0.000391 14 H -0.014248 15 H 0.004540 16 C -0.978312 17 C -0.269232 18 C -0.686333 19 C -0.001630 20 C -1.931311 21 H 0.040225 22 H 0.011576 23 H 0.026173 24 H 0.012178 25 C -0.222773 26 O -0.018487 27 C -0.099315 28 H -0.014219 29 H 0.004503 30 H 0.000396 31 Fe 32.693875 Mulliken charges: 1 1 C -0.528365 2 C 0.205427 3 C 0.674690 4 C -0.561450 5 C -0.265487 6 C -0.274063 7 C -0.474126 8 H 0.129860 9 H 0.117609 10 H 0.117737 11 H 0.104855 12 O -0.457856 13 H 0.150826 14 H 0.134268 15 H 0.146360 16 C 0.675079 17 C -0.561251 18 C -0.265464 19 C -0.273894 20 C -0.474626 21 H 0.129868 22 H 0.117608 23 H 0.117738 24 H 0.104853 25 C 0.205329 26 O -0.457882 27 C -0.528450 28 H 0.134194 29 H 0.146417 30 H 0.150825 31 Fe 1.559372 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096911 2 C 0.205427 3 C 0.674690 4 C -0.456595 5 C -0.147750 6 C -0.156454 7 C -0.344266 12 O -0.457856 16 C 0.675079 17 C -0.456398 18 C -0.147726 19 C -0.156286 20 C -0.344758 25 C 0.205329 26 O -0.457882 27 C -0.097014 31 Fe 1.559372 Electronic spatial extent (au): = 3734.9693 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0064 Z= 3.0581 Tot= 3.0581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.5850 YY= -108.0228 ZZ= -97.6649 XY= -4.8078 XZ= -0.0075 YZ= -0.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1607 YY= 4.4014 ZZ= 14.7593 XY= -4.8078 XZ= -0.0075 YZ= -0.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0483 YYY= 0.0106 ZZZ= -14.5739 XYY= -0.0183 XXY= -0.1019 XXZ= 49.5150 XZZ= 0.0114 YZZ= 0.0224 YYZ= -0.9079 XYZ= 4.5953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3652.9493 YYYY= -990.2903 ZZZZ= -841.7426 XXXY= -114.2408 XXXZ= -0.1829 YYYX= 60.4896 YYYZ= -0.1548 ZZZX= 0.0210 ZZZY= -0.0123 XXYY= -715.7742 XXZZ= -637.6726 YYZZ= -291.9249 XXYZ= -0.1163 YYXZ= 0.0903 ZZXY= 5.9595 N-N= 1.633957737184D+03 E-N=-7.888850291656D+03 KE= 1.952261836144D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C14H14Fe1O2\BESSELMAN\26- Dec-2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C14H14O2Fe U W-Bootcamp diacetylferrocene\\0,1\C\C,1,1.515437763\C,2,1.480232554,1, 117.836294\C,3,1.435388964,2,128.1614646,1,2.87203047,0\C,4,1.41826941 8,3,107.9700603,2,178.8554001,0\C,5,1.424477516,4,108.2379955,3,-0.167 35995,0\C,3,1.431606779,4,107.4066982,5,0.31927264,0\H,7,1.07766362,3, 124.6188337,4,178.8694586,0\H,6,1.078538172,7,126.1314509,3,178.356072 9,0\H,5,1.078985882,4,126.0852377,3,-178.3829398,0\H,4,1.078340126,5,1 25.770591,6,179.5978673,0\O,2,1.217015379,3,120.960092,4,-178.3744714, 0\H,1,1.088088656,2,109.2575742,3,-175.5628244,0\H,1,1.092627498,2,111 .212654,3,-54.19697062,0\H,1,1.093871014,2,109.9592046,3,64.5207703,0\ C,1,5.620775123,2,59.8886991,3,-45.17181305,0\C,16,1.435386848,1,39.40 087148,2,-131.4289872,0\C,17,1.418278546,16,107.9692969,1,75.18264182, 0\C,18,1.424469993,17,108.2385836,16,-0.16674943,0\C,19,1.416550029,18 ,108.1961133,17,-0.05249483,0\H,20,1.077663639,19,127.1894481,18,-178. 9438194,0\H,19,1.078538277,18,125.643017,17,-178.1602289,0\H,18,1.0789 85929,17,126.0846226,16,-178.3850337,0\H,17,1.078336683,16,126.2606636 ,20,-179.4523185,0\C,16,1.48024972,17,128.1628861,18,178.8459066,0\O,2 5,1.21701706,16,120.9617512,17,-178.3310542,0\C,25,1.515443864,16,117. 8359861,17,2.92038288,0\H,27,1.092616469,25,111.220247,16,-54.10511592 ,0\H,27,1.093879953,28,107.3102868,25,-120.2889929,0\H,27,1.08808653,2 8,109.8037281,29,-118.6530928,0\Fe,1,4.033038186,2,45.23920244,3,-36.6 6388411,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-1956.3058233\RMSD=2. 759e-09\Dipole=0.256598,0.0517119,-1.1743309\Quadrupole=-10.2625354,0. 458704,9.8038314,-7.1018873,-4.9502645,-2.0098656\PG=C01 [X(C14H14Fe1O 2)]\\@ The archive entry for this job was punched. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 4 hours 26 minutes 46.6 seconds. Elapsed time: 0 days 0 hours 22 minutes 41.0 seconds. File lengths (MBytes): RWF= 195 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 26 06:49:21 2021.