Entering Gaussian System, Link 0=g09 Initial command: /global/apps/Gaussian/09.d01/l1.exe "/global/work/lluisas/510589/Gau-42412.inp" -scrdir="/global/work/lluisas/510589/" Entering Link 1 = /global/apps/Gaussian/09.d01/l1.exe PID= 42413. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Aug-2017 ****************************************** %LindaWorkers=cib33-5 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/H-iPr-Int42-TS-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib33-5.ibnet'" Will use up to 1 processors via Linda. ---------------------------------------------------------------------- #p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M 06/genecp scf=(maxcyc=400,XQC) int=ultrafine ---------------------------------------------------------------------- 1/38=1,112=373150,113=30000/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=20,74=-54,75=-5/1,2,3; 4//1; 5/5=2,7=400,8=3,13=1,38=5,53=20/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Aug 23 06:26:31 2017, MaxMem= 2097152000 cpu: 1.3 (Enter /global/apps/Gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 0.41318 0.17029 -0.05655 H 1.03014 1.53338 -0.20584 P 2.5184 -0.46546 0.2254 P -1.46332 1.34879 0.02378 O 0.40409 -0.11516 -2.93136 N 0.37968 0.29812 1.99885 H -0.05565 -0.93996 1.65702 N -0.31174 -1.71391 0.71533 C 0.40175 -0.02006 -1.76077 C 2.67895 -0.56567 2.06929 H 2.44252 -1.60273 2.34914 H 3.69965 -0.35599 2.4164 C 1.66605 0.38673 2.6787 H 1.54938 0.16896 3.75741 H 2.04662 1.42573 2.61819 C -0.53309 1.26472 2.60063 H -0.04472 2.25778 2.63188 H -0.73841 0.99625 3.65487 C -1.83899 1.37245 1.83526 H -2.41888 2.25509 2.13778 H -2.46722 0.49047 2.02051 C 3.89354 0.67076 -0.31556 H 4.82744 0.14468 -0.06415 C 3.88222 1.99533 0.43731 H 4.71034 2.62456 0.08351 H 4.00673 1.86865 1.51947 H 2.9475 2.54595 0.26237 C 3.84227 0.91691 -1.81821 H 2.92663 1.45886 -2.09225 H 3.87208 -0.00802 -2.40655 H 4.69705 1.53307 -2.12838 C 3.0748 -2.18472 -0.278 H 2.49996 -2.81845 0.41772 C 2.67151 -2.57352 -1.69449 H 3.20542 -1.98486 -2.45165 H 1.5976 -2.44315 -1.87035 H 2.91525 -3.62955 -1.8743 C 4.55405 -2.45836 -0.03357 H 4.76065 -3.53017 -0.15676 H 4.87675 -2.17432 0.97627 H 5.18626 -1.92409 -0.75568 C -1.38257 3.13997 -0.5067 H -2.42866 3.48535 -0.54723 C -0.62888 4.00898 0.49341 H 0.40831 3.66445 0.61391 H -1.10034 4.02874 1.48304 H -0.59111 5.04405 0.12713 C -0.75545 3.28818 -1.88969 H -0.80744 4.33722 -2.21173 H -1.24719 2.68028 -2.65706 H 0.30444 2.99911 -1.86601 C -3.07287 0.72547 -0.69423 H -3.0706 -0.32274 -0.36689 C -4.3215 1.3911 -0.12766 H -4.37492 2.45859 -0.38343 H -4.3933 1.29907 0.96266 H -5.21554 0.91196 -0.55229 C -3.10215 0.73214 -2.21738 H -3.95886 0.14118 -2.57061 H -2.19748 0.29833 -2.66057 H -3.22594 1.74884 -2.61532 C -1.61098 -2.18862 0.48651 C -1.98715 -2.73965 -0.75054 H -1.23976 -2.81837 -1.54109 C -3.29767 -3.1441 -0.98276 H -3.56618 -3.55986 -1.95277 C -4.27159 -3.00276 0.00907 H -5.29834 -3.30955 -0.17876 C -3.90445 -2.47973 1.24864 H -4.64577 -2.38378 2.04071 C -2.58823 -2.09122 1.49 H -2.2974 -1.70738 2.46812 H 0.37834 -2.39932 0.42019 NAtoms= 73 NQM= 73 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= 56 1 31 31 16 14 1 14 12 12 AtmWgt= 55.9349393 1.0078250 30.9737634 30.9737634 15.9949146 14.0030740 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 0 1 1 1 0 2 1 2 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 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 1.1316000 1.1316000 0.0000000 0.4037610 2.7928460 0.4037610 0.0000000 0.0000000 AtZNuc= 26.0000000 1.0000000 15.0000000 15.0000000 8.0000000 7.0000000 1.0000000 7.0000000 6.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 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= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 12 1 12 1 12 1 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 1 0 1 0 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= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 71 72 73 IAtWgt= 12 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Aug 23 06:26:31 2017, MaxMem= 2097152000 cpu: 1.6 (Enter /global/apps/Gaussian/09.d01/l202.exe) Stoichiometry C23H44FeN2OP2 Framework group C1[X(C23H44FeN2OP2)] Deg. of freedom 213 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 26 0 0.413180 0.170293 -0.056551 2 1 0 1.030137 1.533376 -0.205842 3 15 0 2.518400 -0.465457 0.225403 4 15 0 -1.463315 1.348787 0.023779 5 8 0 0.404089 -0.115160 -2.931360 6 7 0 0.379679 0.298123 1.998845 7 1 0 -0.055645 -0.939960 1.657024 8 7 0 -0.311738 -1.713910 0.715329 9 6 0 0.401746 -0.020056 -1.760769 10 6 0 2.678951 -0.565669 2.069289 11 1 0 2.442519 -1.602732 2.349142 12 1 0 3.699650 -0.355991 2.416397 13 6 0 1.666049 0.386726 2.678703 14 1 0 1.549376 0.168963 3.757413 15 1 0 2.046622 1.425728 2.618189 16 6 0 -0.533089 1.264719 2.600630 17 1 0 -0.044722 2.257776 2.631875 18 1 0 -0.738408 0.996254 3.654874 19 6 0 -1.838993 1.372453 1.835261 20 1 0 -2.418876 2.255090 2.137783 21 1 0 -2.467218 0.490468 2.020512 22 6 0 3.893537 0.670756 -0.315556 23 1 0 4.827439 0.144684 -0.064152 24 6 0 3.882224 1.995326 0.437306 25 1 0 4.710338 2.624563 0.083511 26 1 0 4.006730 1.868647 1.519470 27 1 0 2.947501 2.545948 0.262369 28 6 0 3.842272 0.916912 -1.818208 29 1 0 2.926628 1.458859 -2.092252 30 1 0 3.872077 -0.008024 -2.406547 31 1 0 4.697051 1.533068 -2.128383 32 6 0 3.074802 -2.184724 -0.278002 33 1 0 2.499958 -2.818449 0.417715 34 6 0 2.671507 -2.573521 -1.694488 35 1 0 3.205425 -1.984862 -2.451647 36 1 0 1.597599 -2.443145 -1.870350 37 1 0 2.915252 -3.629549 -1.874296 38 6 0 4.554051 -2.458359 -0.033567 39 1 0 4.760652 -3.530170 -0.156757 40 1 0 4.876750 -2.174322 0.976266 41 1 0 5.186257 -1.924086 -0.755678 42 6 0 -1.382572 3.139965 -0.506700 43 1 0 -2.428661 3.485352 -0.547232 44 6 0 -0.628883 4.008979 0.493411 45 1 0 0.408312 3.664453 0.613911 46 1 0 -1.100336 4.028740 1.483037 47 1 0 -0.591108 5.044048 0.127129 48 6 0 -0.755453 3.288178 -1.889694 49 1 0 -0.807441 4.337221 -2.211728 50 1 0 -1.247193 2.680278 -2.657058 51 1 0 0.304437 2.999112 -1.866005 52 6 0 -3.072874 0.725471 -0.694226 53 1 0 -3.070598 -0.322744 -0.366889 54 6 0 -4.321496 1.391098 -0.127660 55 1 0 -4.374917 2.458594 -0.383425 56 1 0 -4.393297 1.299067 0.962658 57 1 0 -5.215540 0.911962 -0.552288 58 6 0 -3.102148 0.732144 -2.217375 59 1 0 -3.958858 0.141177 -2.570613 60 1 0 -2.197476 0.298334 -2.660567 61 1 0 -3.225937 1.748840 -2.615321 62 6 0 -1.610983 -2.188622 0.486512 63 6 0 -1.987145 -2.739648 -0.750536 64 1 0 -1.239764 -2.818366 -1.541094 65 6 0 -3.297671 -3.144103 -0.982758 66 1 0 -3.566181 -3.559855 -1.952767 67 6 0 -4.271594 -3.002756 0.009069 68 1 0 -5.298336 -3.309547 -0.178763 69 6 0 -3.904446 -2.479729 1.248638 70 1 0 -4.645770 -2.383782 2.040706 71 6 0 -2.588227 -2.091222 1.489995 72 1 0 -2.297404 -1.707383 2.468120 73 1 0 0.378338 -2.399323 0.420187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1966400 0.1273736 0.1071940 Leave Link 202 at Wed Aug 23 06:26:31 2017, MaxMem= 2097152000 cpu: 0.3 (Enter /global/apps/Gaussian/09.d01/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 1 1.00 Exponent= 6.4220000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.8260000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 7.1350000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.0210000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 3.6300000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.9480000000D+01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.3890000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.7950000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.4000000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.2000000000D-02 Coefficients= 1.0000000000D+00 D 3 1.00 Exponent= 3.7080000000D+01 Coefficients= 3.2900000000D-02 Exponent= 1.0100000000D+01 Coefficients= 1.7874180000D-01 Exponent= 3.2200000000D+00 Coefficients= 4.4876570000D-01 D 1 1.00 Exponent= 9.6280000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.2620000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 2.4620000000D+00 Coefficients= 1.0000000000D+00 **** Centers: 9 10 13 16 19 22 24 28 32 34 Centers: 38 42 44 48 52 54 58 62 63 65 Centers: 67 69 71 2 7 11 12 14 15 17 Centers: 18 20 21 23 25 26 27 29 30 31 Centers: 33 35 36 37 39 40 41 43 45 46 Centers: 47 49 50 51 53 55 56 57 59 60 Centers: 61 64 66 68 70 72 73 5 3 4 Centers: 6 8 6-311+G** **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 26 16 D and up 1 392.6149787 -10.00000000 0.00000000 2 71.1756979 -63.26675180 0.00000000 2 17.7320281 -10.96133380 0.00000000 S - D 0 126.0571895 3.00000000 0.00000000 1 138.1264251 18.17291370 0.00000000 2 54.2098858 339.12311640 0.00000000 2 9.2837966 317.10680120 0.00000000 2 8.6289082 -207.34216490 0.00000000 P - D 0 83.1759490 5.00000000 0.00000000 1 106.0559938 5.95359300 0.00000000 2 42.8284937 294.26655270 0.00000000 2 8.7701805 154.42446350 0.00000000 2 8.0397818 -95.31642490 0.00000000 2 1 No pseudopotential on this center. 3 15 No pseudopotential on this center. 4 15 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 972 symmetry adapted cartesian basis functions of A symmetry. There are 938 symmetry adapted basis functions of A symmetry. 938 basis functions, 1448 primitive gaussians, 972 cartesian basis functions 125 alpha electrons 125 beta electrons nuclear repulsion energy 4070.8651139722 Hartrees. IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 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= 73 NActive= 73 NUniq= 73 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). 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= 73. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 73 GePol: Total number of spheres = 73 GePol: Number of exposed spheres = 72 ( 98.63%) GePol: Number of points = 4707 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20359 GePol: Number of points with low weight = 349 GePol: Fraction of low-weight points (<1% of avg) = 7.41% GePol: Cavity surface area = 495.705 Ang**2 GePol: Cavity volume = 512.239 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0083379313 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 4070.8567760409 Hartrees. Leave Link 301 at Wed Aug 23 06:26:31 2017, MaxMem= 2097152000 cpu: 3.1 (Enter /global/apps/Gaussian/09.d01/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 69378 NPrTT= 222764 LenC2= 60339 LenP2D= 128082. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 938 RedAO= T EigKep= 1.25D-06 NBF= 938 NBsUse= 936 1.00D-06 EigRej= 9.48D-07 NBFU= 936 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= 936 937 944 944 945 MxSgAt= 73 MxSgA2= 73. Leave Link 302 at Wed Aug 23 06:26:35 2017, MaxMem= 2097152000 cpu: 49.2 (Enter /global/apps/Gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 23 06:26:35 2017, MaxMem= 2097152000 cpu: 3.3 (Enter /global/apps/Gaussian/09.d01/l401.exe) ExpMin= 2.20D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 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= 2001 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= -1893.23921000513 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Aug 23 06:26:47 2017, MaxMem= 2097152000 cpu: 180.8 (Enter /global/apps/Gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 2875742 IEndB= 2875742 NGot= 2097152000 MDV= 2095238655 LenX= 2095238655 LenY= 2094292899 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 66467547. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 3663 3549. Iteration 1 A^-1*A deviation from unit magnitude is 1.78D-14 for 4369. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-10 for 3956 3913. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 220. Iteration 2 A*A^-1 deviation from orthogonality is 1.47D-14 for 2226 280. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 1805. Iteration 2 A^-1*A deviation from orthogonality is 8.43D-16 for 2354 406. E= -1892.43542767104 DIIS: error= 1.94D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1892.43542767104 IErMin= 1 ErrMin= 1.94D-02 ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-01 BMatP= 9.99D-01 IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.193 Goal= None Shift= 0.000 GapD= 0.193 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.74D-02 MaxDP=1.29D+01 OVMax= 1.79D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.54D-03 CP: 8.75D-01 E= -1892.77864981746 Delta-E= -0.343222146426 Rises=F Damp=T DIIS: error= 1.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1892.77864981746 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-01 BMatP= 9.99D-01 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: -0.917D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.821D+00 0.182D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.31D-02 MaxDP=8.52D+00 DE=-3.43D-01 OVMax= 1.16D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-02 CP: 5.60D-01 2.46D+00 E= -1893.23942136723 Delta-E= -0.460771549765 Rises=F Damp=F DIIS: error= 2.79D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1893.23942136723 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 2.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-01 BMatP= 2.77D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.03D+00 MaxDP=2.71D+02 DE=-4.61D-01 OVMax= 9.97D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D+00 CP: 2.68D+00 3.00D+00 5.56D-02 E= -1884.16639527330 Delta-E= 9.073026093932 Rises=F Damp=F DIIS: error= 2.10D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1893.23942136723 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 2.10D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D+01 BMatP= 2.77D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.940D+00 0.600D-01 Coeff: 0.000D+00 0.000D+00 0.940D+00 0.600D-01 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=1.03D+00 MaxDP=2.74D+02 DE= 9.07D+00 OVMax= 9.92D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-02 CP: 4.67D-01 3.00D+00 6.45D-01 4.34D-04 E= -1891.84438726102 Delta-E= -7.677991987726 Rises=F Damp=F DIIS: error= 1.17D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -1893.23942136723 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.17D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D+00 BMatP= 2.77D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.808D+00 0.000D+00 0.192D+00 Coeff: 0.000D+00 0.000D+00 0.808D+00 0.000D+00 0.192D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=9.71D-03 MaxDP=1.46D+00 DE=-7.68D+00 OVMax= 2.12D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.63D-03 CP: 5.04D-01 2.34D+00 6.76D-01 -1.15D-04 2.68D-01 E= -1893.22238324480 Delta-E= -1.377995983775 Rises=F Damp=F DIIS: error= 3.50D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -1893.23942136723 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-01 BMatP= 2.77D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.517D+00 0.000D+00 0.000D+00 0.483D+00 Coeff: 0.000D+00 0.000D+00 0.517D+00 0.000D+00 0.000D+00 0.483D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.41D-03 MaxDP=9.88D-01 DE=-1.38D+00 OVMax= 8.20D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.06D-04 CP: 5.36D-01 2.09D+00 7.14D-01 -2.08D-04 6.34D-02 CP: 8.22D-01 E= -1893.37660356107 Delta-E= -0.154220316273 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1893.37660356107 IErMin= 7 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-04 BMatP= 2.77D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.646D-02-0.991D-02 0.175D+00 0.142D-02-0.436D-01 0.311D+00 Coeff-Com: 0.559D+00 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: 0.637D-02-0.977D-02 0.173D+00 0.140D-02-0.430D-01 0.307D+00 Coeff: 0.565D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=3.63D-01 DE=-1.54D-01 OVMax= 1.13D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.28D-04 CP: 5.21D-01 2.18D+00 7.34D-01 -1.86D-04 8.03D-02 CP: 7.97D-01 7.08D-01 E= -1893.37659033956 Delta-E= 0.000013221506 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1893.37660356107 IErMin= 7 ErrMin= 1.39D-03 ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 8.94D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.309D-02-0.672D-02 0.693D-01 0.106D-02-0.206D-01 0.115D+00 Coeff-Com: 0.412D+00 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.503D+00 0.497D+00 Coeff: 0.304D-02-0.663D-02 0.684D-01 0.104D-02-0.203D-01 0.114D+00 Coeff: 0.413D+00 0.427D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=5.52D-02 DE= 1.32D-05 OVMax= 4.50D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 5.23D-01 2.16D+00 7.37D-01 -1.79D-04 7.51D-02 CP: 7.95D-01 7.47D-01 6.96D-01 E= -1893.37729605813 Delta-E= -0.000705718564 Rises=F Damp=F DIIS: error= 3.54D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1893.37729605813 IErMin= 9 ErrMin= 3.54D-04 ErrMax= 3.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-05 BMatP= 8.94D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03 Coeff-Com: -0.791D-04-0.809D-03 0.620D-02 0.315D-03-0.238D-02 0.393D-03 Coeff-Com: 0.162D+00 0.209D+00 0.625D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.788D-04-0.806D-03 0.618D-02 0.314D-03-0.238D-02 0.392D-03 Coeff: 0.162D+00 0.208D+00 0.627D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=5.34D-02 DE=-7.06D-04 OVMax= 1.92D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 3.95D-05 CP: 5.25D-01 2.15D+00 7.39D-01 -1.81D-04 7.05D-02 CP: 7.86D-01 7.87D-01 6.33D-01 8.55D-01 E= -1893.37732343823 Delta-E= -0.000027380100 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1893.37732343823 IErMin=10 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 5.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.953D-04-0.384D-03-0.596D-02 0.109D-03 0.118D-02-0.124D-01 Coeff-Com: 0.485D-01 0.788D-01 0.355D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.236D+00 0.764D+00 Coeff: -0.951D-04-0.384D-03-0.595D-02 0.109D-03 0.117D-02-0.124D-01 Coeff: 0.484D-01 0.787D-01 0.355D+00 0.536D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=2.03D-03 DE=-2.74D-05 OVMax= 2.71D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 5.25D-01 2.15D+00 7.39D-01 -1.80D-04 7.03D-02 CP: 7.85D-01 7.89D-01 6.30D-01 9.03D-01 9.18D-01 E= -1893.37732658756 Delta-E= -0.000003149336 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1893.37732658756 IErMin=11 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-06 BMatP= 1.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.928D-04-0.283D-03-0.483D-02 0.644D-04 0.658D-03-0.331D-02 Coeff-Com: -0.113D-01 0.853D-02 0.581D-01 0.213D+00 0.739D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.153D+00 0.000D+00 0.847D+00 Coeff: 0.926D-04-0.282D-03-0.482D-02 0.643D-04 0.657D-03-0.330D-02 Coeff: -0.113D-01 0.851D-02 0.583D-01 0.213D+00 0.739D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=5.43D-03 DE=-3.15D-06 OVMax= 3.80D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.23D-06 CP: 5.24D-01 2.15D+00 7.39D-01 -1.80D-04 7.05D-02 CP: 7.86D-01 7.87D-01 6.37D-01 9.43D-01 9.54D-01 CP: 1.10D+00 E= -1893.37733039125 Delta-E= -0.000003803683 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1893.37733039125 IErMin=12 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 9.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-04-0.123D-03-0.223D-02 0.197D-04 0.776D-04 0.871D-03 Coeff-Com: -0.166D-01-0.377D-02-0.153D-01 0.429D-01 0.419D+00 0.575D+00 Coeff: 0.748D-04-0.123D-03-0.223D-02 0.197D-04 0.776D-04 0.871D-03 Coeff: -0.166D-01-0.377D-02-0.153D-01 0.429D-01 0.419D+00 0.575D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.25D-03 DE=-3.80D-06 OVMax= 1.74D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 5.24D-01 2.15D+00 7.39D-01 -1.80D-04 7.07D-02 CP: 7.86D-01 7.86D-01 6.39D-01 9.47D-01 9.89D-01 CP: 1.13D+00 1.17D+00 E= -1893.37733107321 Delta-E= -0.000000681963 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1893.37733107321 IErMin=13 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-04-0.287D-04-0.566D-03 0.444D-05-0.927D-04 0.126D-02 Coeff-Com: -0.853D-02-0.317D-02-0.192D-01-0.123D-01 0.115D+00 0.321D+00 Coeff-Com: 0.606D+00 Coeff: 0.314D-04-0.287D-04-0.566D-03 0.444D-05-0.927D-04 0.126D-02 Coeff: -0.853D-02-0.317D-02-0.192D-01-0.123D-01 0.115D+00 0.321D+00 Coeff: 0.606D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=3.40D-04 DE=-6.82D-07 OVMax= 6.24D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 6.93D-07 CP: 5.24D-01 2.15D+00 7.39D-01 -1.80D-04 7.07D-02 CP: 7.86D-01 7.85D-01 6.39D-01 9.50D-01 9.89D-01 CP: 1.15D+00 1.23D+00 1.11D+00 E= -1893.37733112373 Delta-E= -0.000000050518 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1893.37733112373 IErMin=14 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-05-0.369D-05-0.666D-04 0.559D-06-0.458D-04 0.467D-03 Coeff-Com: -0.233D-02-0.108D-02-0.719D-02-0.938D-02 0.131D-01 0.849D-01 Coeff-Com: 0.293D+00 0.629D+00 Coeff: 0.778D-05-0.369D-05-0.666D-04 0.559D-06-0.458D-04 0.467D-03 Coeff: -0.233D-02-0.108D-02-0.719D-02-0.938D-02 0.131D-01 0.849D-01 Coeff: 0.293D+00 0.629D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=1.05D-04 DE=-5.05D-08 OVMax= 9.10D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 5.24D-01 2.15D+00 7.39D-01 -1.80D-04 7.07D-02 CP: 7.86D-01 7.85D-01 6.39D-01 9.50D-01 9.90D-01 CP: 1.16D+00 1.28D+00 1.13D+00 9.96D-01 E= -1893.37733112412 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1893.37733112412 IErMin=15 ErrMin= 7.88D-07 ErrMax= 7.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 8.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-05 0.546D-05 0.714D-04-0.191D-06-0.324D-05-0.228D-04 Coeff-Com: 0.524D-03 0.686D-04 0.150D-03-0.210D-02-0.146D-01-0.188D-01 Coeff-Com: 0.389D-01 0.340D+00 0.656D+00 Coeff: -0.322D-05 0.546D-05 0.714D-04-0.191D-06-0.324D-05-0.228D-04 Coeff: 0.524D-03 0.686D-04 0.150D-03-0.210D-02-0.146D-01-0.188D-01 Coeff: 0.389D-01 0.340D+00 0.656D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=5.02D-05 DE=-3.98D-10 OVMax= 4.90D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 5.24D-01 2.15D+00 7.39D-01 -1.80D-04 7.07D-02 CP: 7.86D-01 7.85D-01 6.39D-01 9.50D-01 9.90D-01 CP: 1.16D+00 1.29D+00 1.17D+00 1.01D+00 9.11D-01 E= -1893.37733112399 Delta-E= 0.000000000132 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1893.37733112412 IErMin=16 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-05 0.465D-05 0.364D-04-0.130D-06 0.357D-05-0.626D-04 Coeff-Com: 0.469D-03 0.132D-03 0.870D-03 0.352D-03-0.708D-02-0.165D-01 Coeff-Com: -0.144D-01 0.797D-01 0.281D+00 0.676D+00 Coeff: -0.340D-05 0.465D-05 0.364D-04-0.130D-06 0.357D-05-0.626D-04 Coeff: 0.469D-03 0.132D-03 0.870D-03 0.352D-03-0.708D-02-0.165D-01 Coeff: -0.144D-01 0.797D-01 0.281D+00 0.676D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=8.60D-08 MaxDP=1.85D-05 DE= 1.32D-10 OVMax= 2.14D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 5.24D-01 2.15D+00 7.39D-01 -1.80D-04 7.07D-02 CP: 7.86D-01 7.85D-01 6.39D-01 9.50D-01 9.90D-01 CP: 1.16D+00 1.29D+00 1.17D+00 1.05D+00 9.62D-01 CP: 8.33D-01 E= -1893.37733112432 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1893.37733112432 IErMin=17 ErrMin= 4.04D-08 ErrMax= 4.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 5.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05 0.229D-05 0.103D-04-0.997D-07 0.215D-05-0.291D-04 Coeff-Com: 0.178D-03 0.625D-04 0.426D-03 0.434D-03-0.203D-02-0.594D-02 Coeff-Com: -0.116D-01-0.828D-03 0.569D-01 0.326D+00 0.637D+00 Coeff: -0.167D-05 0.229D-05 0.103D-04-0.997D-07 0.215D-05-0.291D-04 Coeff: 0.178D-03 0.625D-04 0.426D-03 0.434D-03-0.203D-02-0.594D-02 Coeff: -0.116D-01-0.828D-03 0.569D-01 0.326D+00 0.637D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=7.50D-06 DE=-3.27D-10 OVMax= 8.60D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 5.24D-01 2.15D+00 7.39D-01 -1.80D-04 7.07D-02 CP: 7.86D-01 7.85D-01 6.39D-01 9.50D-01 9.90D-01 CP: 1.16D+00 1.29D+00 1.18D+00 1.05D+00 9.45D-01 CP: 9.09D-01 1.01D+00 E= -1893.37733112443 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1893.37733112443 IErMin=18 ErrMin= 1.46D-08 ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-07 0.487D-07-0.139D-05-0.478D-08 0.291D-06-0.135D-05 Coeff-Com: -0.505D-05-0.457D-06 0.896D-05 0.893D-04 0.254D-03 0.401D-03 Coeff-Com: -0.234D-02-0.141D-01-0.227D-01 0.245D-01 0.280D+00 0.734D+00 Coeff: -0.565D-07 0.487D-07-0.139D-05-0.478D-08 0.291D-06-0.135D-05 Coeff: -0.505D-05-0.457D-06 0.896D-05 0.893D-04 0.254D-03 0.401D-03 Coeff: -0.234D-02-0.141D-01-0.227D-01 0.245D-01 0.280D+00 0.734D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=2.36D-06 DE=-1.11D-10 OVMax= 5.70D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 6.56D-09 CP: 5.24D-01 2.15D+00 7.39D-01 -1.80D-04 7.07D-02 CP: 7.86D-01 7.85D-01 6.39D-01 9.50D-01 9.89D-01 CP: 1.16D+00 1.29D+00 1.18D+00 1.05D+00 9.53D-01 CP: 9.00D-01 1.14D+00 8.40D-01 E= -1893.37733112423 Delta-E= 0.000000000204 Rises=F Damp=F DIIS: error= 9.60D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1893.37733112443 IErMin=19 ErrMin= 9.60D-09 ErrMax= 9.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-14 BMatP= 2.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-06-0.376D-06-0.201D-05 0.422D-09-0.206D-06 0.380D-05 Coeff-Com: -0.278D-04-0.819D-05-0.564D-04-0.260D-04 0.408D-03 0.105D-02 Coeff-Com: 0.630D-03-0.703D-02-0.197D-01-0.389D-01 0.439D-01 0.385D+00 Coeff-Com: 0.635D+00 Coeff: 0.258D-06-0.376D-06-0.201D-05 0.422D-09-0.206D-06 0.380D-05 Coeff: -0.278D-04-0.819D-05-0.564D-04-0.260D-04 0.408D-03 0.105D-02 Coeff: 0.630D-03-0.703D-02-0.197D-01-0.389D-01 0.439D-01 0.385D+00 Coeff: 0.635D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=1.38D-06 DE= 2.04D-10 OVMax= 2.07D-07 Cycle 20 Pass 1 IDiag 1: RMSU= 5.00D-09 CP: 5.24D-01 2.15D+00 7.39D-01 -1.80D-04 7.07D-02 CP: 7.86D-01 7.85D-01 6.39D-01 9.50D-01 9.89D-01 CP: 1.16D+00 1.29D+00 1.18D+00 1.05D+00 9.54D-01 CP: 9.09D-01 1.17D+00 9.00D-01 1.10D+00 E= -1893.37733112432 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 6.84D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1893.37733112443 IErMin=20 ErrMin= 6.84D-09 ErrMax= 6.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-14 BMatP= 6.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-06-0.204D-06-0.635D-06 0.190D-08-0.195D-06 0.236D-05 Coeff-Com: -0.137D-04-0.489D-05-0.334D-04-0.325D-04 0.172D-03 0.433D-03 Coeff-Com: 0.824D-03-0.730D-03-0.490D-02-0.252D-01-0.348D-01 0.543D-01 Coeff-Com: 0.319D+00 0.691D+00 Coeff: 0.153D-06-0.204D-06-0.635D-06 0.190D-08-0.195D-06 0.236D-05 Coeff: -0.137D-04-0.489D-05-0.334D-04-0.325D-04 0.172D-03 0.433D-03 Coeff: 0.824D-03-0.730D-03-0.490D-02-0.252D-01-0.348D-01 0.543D-01 Coeff: 0.319D+00 0.691D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.02D-06 DE=-9.82D-11 OVMax= 9.81D-08 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1893.37733112520 Delta-E= -0.000000000874 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1893.37733112520 IErMin=19 ErrMin= 6.84D-09 ErrMax= 2.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 2.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-06-0.197D-06-0.600D-06-0.187D-06 0.228D-05-0.133D-04 Coeff-Com: -0.488D-05-0.328D-04-0.326D-04 0.164D-03 0.418D-03 0.804D-03 Coeff-Com: -0.692D-03-0.475D-02-0.247D-01-0.343D-01 0.528D-01 0.315D+00 Coeff-Com: 0.684D+00 0.117D-01 Coeff: 0.148D-06-0.197D-06-0.600D-06-0.187D-06 0.228D-05-0.133D-04 Coeff: -0.488D-05-0.328D-04-0.326D-04 0.164D-03 0.418D-03 0.804D-03 Coeff: -0.692D-03-0.475D-02-0.247D-01-0.343D-01 0.528D-01 0.315D+00 Coeff: 0.684D+00 0.117D-01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=1.29D-06 DE=-8.74D-10 OVMax= 2.86D-09 Cycle 22 Pass 1 IDiag 1: RMSU= 3.67D-09 CP: 1.00D+00 E= -1893.37733112515 Delta-E= 0.000000000054 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1893.37733112520 IErMin=18 ErrMin= 6.84D-09 ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-13 BMatP= 2.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.81D-17 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.81D-17 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.81D-17 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.82D-17 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.82D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.608D-06-0.674D-06-0.351D-05 0.136D-04-0.284D-04 0.122D-03 Coeff-Com: 0.494D-04-0.219D-03-0.111D-01-0.239D-01 0.268D-01 0.269D+00 Coeff-Com: 0.707D+00-0.125D+01 0.129D+01 Coeff: -0.608D-06-0.674D-06-0.351D-05 0.136D-04-0.284D-04 0.122D-03 Coeff: 0.494D-04-0.219D-03-0.111D-01-0.239D-01 0.268D-01 0.269D+00 Coeff: 0.707D+00-0.125D+01 0.129D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=1.22D-06 DE= 5.37D-11 OVMax= 2.32D-08 Cycle 23 Pass 1 IDiag 1: RMSU= 6.17D-09 CP: 1.00D+00 2.54D+00 E= -1893.37733112530 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 23 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1893.37733112530 IErMin=13 ErrMin= 6.84D-09 ErrMax= 2.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 2.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.32D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.963D-06-0.599D-05-0.153D-05-0.539D-04 0.154D-03 0.456D-03 Coeff-Com: 0.583D-03-0.112D-01-0.306D-01 0.357D-02 0.251D+00 0.748D+00 Coeff-Com: -0.115D+01 0.634D+00 0.550D+00 Coeff: -0.963D-06-0.599D-05-0.153D-05-0.539D-04 0.154D-03 0.456D-03 Coeff: 0.583D-03-0.112D-01-0.306D-01 0.357D-02 0.251D+00 0.748D+00 Coeff: -0.115D+01 0.634D+00 0.550D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=4.94D-06 DE=-1.56D-10 OVMax= 6.86D-09 Cycle 24 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 3.00D+00 1.48D+00 E= -1893.37733112532 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 24 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1893.37733112532 IErMin=12 ErrMin= 6.84D-09 ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 2.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.17D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.435D-05 0.428D-06-0.570D-04 0.139D-03 0.422D-03 0.590D-03 Coeff-Com: -0.109D-01-0.304D-01 0.223D-02 0.250D+00 0.758D+00-0.526D+00 Coeff-Com: 0.479D-02 0.323D+00 0.229D+00 Coeff: -0.435D-05 0.428D-06-0.570D-04 0.139D-03 0.422D-03 0.590D-03 Coeff: -0.109D-01-0.304D-01 0.223D-02 0.250D+00 0.758D+00-0.526D+00 Coeff: 0.479D-02 0.323D+00 0.229D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=1.22D-06 DE=-2.18D-11 OVMax= 2.17D-09 Cycle 25 Pass 1 IDiag 1: RMSU= 4.74D-09 CP: 1.00D+00 3.00D+00 1.60D+00 1.26D+00 E= -1893.37733112523 Delta-E= 0.000000000090 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 25 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1893.37733112532 IErMin=11 ErrMin= 6.84D-09 ErrMax= 2.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 2.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.16D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.417D-05-0.677D-04 0.781D-04 0.288D-03 0.523D-03-0.102D-01 Coeff-Com: -0.290D-01 0.809D-03 0.244D+00 0.756D+00-0.659D+00-0.399D-02 Coeff-Com: 0.477D+00 0.509D+00-0.285D+00 Coeff: 0.417D-05-0.677D-04 0.781D-04 0.288D-03 0.523D-03-0.102D-01 Coeff: -0.290D-01 0.809D-03 0.244D+00 0.756D+00-0.659D+00-0.399D-02 Coeff: 0.477D+00 0.509D+00-0.285D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=1.70D-06 DE= 9.00D-11 OVMax= 2.09D-09 Cycle 26 Pass 1 IDiag 1: RMSU= 3.49D-09 CP: 1.00D+00 3.00D+00 1.80D+00 9.16D-01 7.32D-01 E= -1893.37733112521 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 26 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1893.37733112532 IErMin=10 ErrMin= 6.84D-09 ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 2.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.18D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.661D-04 0.968D-04 0.324D-03 0.516D-03-0.104D-01-0.293D-01 Coeff-Com: 0.120D-02 0.245D+00 0.757D+00-0.611D+00-0.444D-01 0.524D+00 Coeff-Com: 0.424D+00-0.150D+00-0.107D+00 Coeff: -0.661D-04 0.968D-04 0.324D-03 0.516D-03-0.104D-01-0.293D-01 Coeff: 0.120D-02 0.245D+00 0.757D+00-0.611D+00-0.444D-01 0.524D+00 Coeff: 0.424D+00-0.150D+00-0.107D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.58D-09 MaxDP=4.65D-07 DE= 2.18D-11 OVMax= 4.65D-10 Error on total polarization charges = 0.07088 SCF Done: E(RM06) = -1893.37733113 A.U. after 26 cycles NFock= 26 Conv=0.16D-08 -V/T= 2.0321 KE= 1.834564110137D+03 PE=-1.257977790097D+04 EE= 4.780979683664D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.23 (included in total energy above) Leave Link 502 at Wed Aug 23 07:01:31 2017, MaxMem= 2097152000 cpu: 33254.5 (Enter /global/apps/Gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Aug 23 07:01:32 2017, MaxMem= 2097152000 cpu: 0.0 (Enter /global/apps/Gaussian/09.d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.22729 -77.22503 -19.22582 -14.35501 -14.34920 Alpha occ. eigenvalues -- -10.29811 -10.26784 -10.24864 -10.24805 -10.24431 Alpha occ. eigenvalues -- -10.24210 -10.24030 -10.23632 -10.23612 -10.23547 Alpha occ. eigenvalues -- -10.23015 -10.22959 -10.22811 -10.22810 -10.22741 Alpha occ. eigenvalues -- -10.22531 -10.22157 -10.22110 -10.22104 -10.22073 Alpha occ. eigenvalues -- -10.22045 -10.21901 -10.21771 -6.65691 -6.65439 Alpha occ. eigenvalues -- -4.77549 -4.77512 -4.77301 -4.77261 -4.77224 Alpha occ. eigenvalues -- -4.76977 -3.46187 -2.24835 -2.23279 -2.22628 Alpha occ. eigenvalues -- -1.09265 -0.90853 -0.89115 -0.84047 -0.82080 Alpha occ. eigenvalues -- -0.81592 -0.79317 -0.78968 -0.77492 -0.75270 Alpha occ. eigenvalues -- -0.73067 -0.72562 -0.69383 -0.69089 -0.68994 Alpha occ. eigenvalues -- -0.68596 -0.65811 -0.64729 -0.61464 -0.60283 Alpha occ. eigenvalues -- -0.59520 -0.59125 -0.58911 -0.58464 -0.54549 Alpha occ. eigenvalues -- -0.53179 -0.52933 -0.52346 -0.49501 -0.48329 Alpha occ. eigenvalues -- -0.47956 -0.47662 -0.47163 -0.46898 -0.46167 Alpha occ. eigenvalues -- -0.45782 -0.45307 -0.45151 -0.44421 -0.43693 Alpha occ. eigenvalues -- -0.43287 -0.42982 -0.42667 -0.42567 -0.42384 Alpha occ. eigenvalues -- -0.42178 -0.41502 -0.41232 -0.41106 -0.40664 Alpha occ. eigenvalues -- -0.40547 -0.40381 -0.39532 -0.39320 -0.38748 Alpha occ. eigenvalues -- -0.38632 -0.38442 -0.37854 -0.36471 -0.36362 Alpha occ. eigenvalues -- -0.35786 -0.35642 -0.35509 -0.35128 -0.35022 Alpha occ. eigenvalues -- -0.34901 -0.34810 -0.34574 -0.34292 -0.34048 Alpha occ. eigenvalues -- -0.32887 -0.31897 -0.30862 -0.30777 -0.30236 Alpha occ. eigenvalues -- -0.29686 -0.27974 -0.26971 -0.26424 -0.25349 Alpha occ. eigenvalues -- -0.22482 -0.22177 -0.21921 -0.20466 -0.19795 Alpha virt. eigenvalues -- -0.03064 -0.02770 -0.02701 -0.02651 -0.01585 Alpha virt. eigenvalues -- -0.01289 -0.01169 -0.01118 -0.00871 -0.00605 Alpha virt. eigenvalues -- -0.00406 0.00255 0.00461 0.00630 0.00790 Alpha virt. eigenvalues -- 0.00907 0.01355 0.01777 0.01830 0.02175 Alpha virt. eigenvalues -- 0.02686 0.02801 0.02973 0.03201 0.03222 Alpha virt. eigenvalues -- 0.03707 0.03940 0.03974 0.04266 0.04488 Alpha virt. eigenvalues -- 0.04821 0.04887 0.05226 0.05664 0.05761 Alpha virt. eigenvalues -- 0.06056 0.06166 0.06357 0.06982 0.07008 Alpha virt. eigenvalues -- 0.07331 0.07664 0.07745 0.08038 0.08306 Alpha virt. eigenvalues -- 0.08515 0.08706 0.08794 0.09020 0.09183 Alpha virt. eigenvalues -- 0.09288 0.09515 0.09761 0.09908 0.10182 Alpha virt. eigenvalues -- 0.10224 0.10336 0.10403 0.10707 0.11183 Alpha virt. eigenvalues -- 0.11396 0.11794 0.11928 0.11989 0.12138 Alpha virt. eigenvalues -- 0.12554 0.12764 0.12840 0.12872 0.13215 Alpha virt. eigenvalues -- 0.13408 0.13513 0.13672 0.13983 0.14322 Alpha virt. eigenvalues -- 0.14585 0.14623 0.14778 0.15182 0.15293 Alpha virt. eigenvalues -- 0.15488 0.15725 0.15855 0.15993 0.16422 Alpha virt. eigenvalues -- 0.16450 0.16761 0.16959 0.16971 0.17151 Alpha virt. eigenvalues -- 0.17564 0.17746 0.17980 0.18207 0.18404 Alpha virt. eigenvalues -- 0.18529 0.18556 0.18890 0.19135 0.19268 Alpha virt. eigenvalues -- 0.19364 0.19548 0.19664 0.19858 0.19890 Alpha virt. eigenvalues -- 0.20041 0.20239 0.20649 0.20836 0.20958 Alpha virt. eigenvalues -- 0.21138 0.21342 0.21472 0.21670 0.21789 Alpha virt. eigenvalues -- 0.22029 0.22097 0.22382 0.22445 0.22685 Alpha virt. eigenvalues -- 0.22938 0.23066 0.23201 0.23530 0.23695 Alpha virt. eigenvalues -- 0.23920 0.24123 0.24228 0.24297 0.24679 Alpha virt. eigenvalues -- 0.24937 0.25000 0.25101 0.25297 0.25566 Alpha virt. eigenvalues -- 0.25860 0.25879 0.26220 0.26593 0.26670 Alpha virt. eigenvalues -- 0.26877 0.27216 0.27557 0.27716 0.27973 Alpha virt. eigenvalues -- 0.28201 0.28586 0.28728 0.28915 0.29134 Alpha virt. eigenvalues -- 0.29429 0.29845 0.30078 0.30456 0.30641 Alpha virt. eigenvalues -- 0.31083 0.31225 0.31342 0.31658 0.31763 Alpha virt. eigenvalues -- 0.31984 0.32204 0.32549 0.32770 0.33004 Alpha virt. eigenvalues -- 0.33344 0.33715 0.34009 0.34446 0.34818 Alpha virt. eigenvalues -- 0.35018 0.35459 0.35975 0.36342 0.36596 Alpha virt. eigenvalues -- 0.36898 0.37082 0.37450 0.37798 0.38435 Alpha virt. eigenvalues -- 0.39079 0.39327 0.39860 0.40313 0.41001 Alpha virt. eigenvalues -- 0.41121 0.41903 0.41980 0.42829 0.43094 Alpha virt. eigenvalues -- 0.43385 0.43711 0.44457 0.44553 0.44812 Alpha virt. eigenvalues -- 0.45041 0.45692 0.46385 0.47028 0.47843 Alpha virt. eigenvalues -- 0.48315 0.48619 0.49062 0.49564 0.49906 Alpha virt. eigenvalues -- 0.50266 0.50853 0.51847 0.52100 0.52653 Alpha virt. eigenvalues -- 0.52972 0.53225 0.53567 0.54012 0.54533 Alpha virt. eigenvalues -- 0.54700 0.55233 0.55529 0.55884 0.56287 Alpha virt. eigenvalues -- 0.56576 0.57020 0.57707 0.57841 0.58437 Alpha virt. eigenvalues -- 0.58705 0.58800 0.59147 0.59359 0.59479 Alpha virt. eigenvalues -- 0.59994 0.60459 0.60604 0.60903 0.61531 Alpha virt. eigenvalues -- 0.62104 0.62122 0.62394 0.62739 0.62778 Alpha virt. eigenvalues -- 0.63022 0.63664 0.64190 0.64420 0.64696 Alpha virt. eigenvalues -- 0.65039 0.65421 0.65678 0.66121 0.66326 Alpha virt. eigenvalues -- 0.66828 0.67231 0.67803 0.67950 0.68164 Alpha virt. eigenvalues -- 0.68629 0.68936 0.69070 0.69129 0.69497 Alpha virt. eigenvalues -- 0.69717 0.69910 0.70140 0.70422 0.70656 Alpha virt. eigenvalues -- 0.70786 0.70988 0.71679 0.71892 0.72162 Alpha virt. eigenvalues -- 0.72443 0.72815 0.72918 0.73084 0.73499 Alpha virt. eigenvalues -- 0.73771 0.73882 0.74607 0.74908 0.75119 Alpha virt. eigenvalues -- 0.75392 0.75868 0.76119 0.76198 0.76892 Alpha virt. eigenvalues -- 0.77072 0.77228 0.77702 0.78380 0.78595 Alpha virt. eigenvalues -- 0.78729 0.79291 0.79487 0.79672 0.80021 Alpha virt. eigenvalues -- 0.80624 0.80842 0.80865 0.81599 0.81797 Alpha virt. eigenvalues -- 0.82420 0.82775 0.83580 0.84008 0.84665 Alpha virt. eigenvalues -- 0.84847 0.85174 0.85911 0.86037 0.86636 Alpha virt. eigenvalues -- 0.87233 0.87584 0.88001 0.88972 0.89210 Alpha virt. eigenvalues -- 0.89413 0.90034 0.90232 0.90517 0.91384 Alpha virt. eigenvalues -- 0.92213 0.92808 0.93206 0.93841 0.94291 Alpha virt. eigenvalues -- 0.95003 0.95846 0.96646 0.97713 0.98321 Alpha virt. eigenvalues -- 0.98363 0.99171 0.99812 1.00174 1.00681 Alpha virt. eigenvalues -- 1.01509 1.02222 1.02770 1.03839 1.04187 Alpha virt. eigenvalues -- 1.05181 1.05847 1.06201 1.06853 1.07525 Alpha virt. eigenvalues -- 1.07665 1.08689 1.09072 1.10305 1.10918 Alpha virt. eigenvalues -- 1.11185 1.11610 1.11955 1.13170 1.13663 Alpha virt. eigenvalues -- 1.14593 1.15149 1.16107 1.16377 1.16646 Alpha virt. eigenvalues -- 1.17761 1.18555 1.19010 1.19800 1.21092 Alpha virt. eigenvalues -- 1.22361 1.23565 1.24162 1.24787 1.26128 Alpha virt. eigenvalues -- 1.26809 1.27254 1.28170 1.29485 1.30328 Alpha virt. eigenvalues -- 1.30779 1.31115 1.31261 1.33614 1.34708 Alpha virt. eigenvalues -- 1.35207 1.36729 1.36954 1.37515 1.38980 Alpha virt. eigenvalues -- 1.39472 1.40050 1.40884 1.41881 1.42594 Alpha virt. eigenvalues -- 1.42839 1.43268 1.44128 1.44308 1.45246 Alpha virt. eigenvalues -- 1.46066 1.46457 1.47581 1.47918 1.48479 Alpha virt. eigenvalues -- 1.48994 1.49574 1.49973 1.50364 1.50551 Alpha virt. eigenvalues -- 1.50921 1.51690 1.51844 1.52307 1.52819 Alpha virt. eigenvalues -- 1.52884 1.53233 1.53826 1.54114 1.54886 Alpha virt. eigenvalues -- 1.55032 1.55671 1.55873 1.56466 1.56886 Alpha virt. eigenvalues -- 1.57105 1.57680 1.57923 1.58567 1.58861 Alpha virt. eigenvalues -- 1.59351 1.59748 1.60033 1.60529 1.60935 Alpha virt. eigenvalues -- 1.61482 1.61838 1.62337 1.62965 1.63098 Alpha virt. eigenvalues -- 1.63250 1.63973 1.64238 1.64798 1.64990 Alpha virt. eigenvalues -- 1.65252 1.65510 1.65988 1.66310 1.66777 Alpha virt. eigenvalues -- 1.66873 1.67384 1.67848 1.68526 1.68940 Alpha virt. eigenvalues -- 1.69481 1.69998 1.70178 1.70414 1.71077 Alpha virt. eigenvalues -- 1.71680 1.71983 1.72262 1.72796 1.73057 Alpha virt. eigenvalues -- 1.73675 1.73778 1.74629 1.74903 1.75356 Alpha virt. eigenvalues -- 1.76209 1.76544 1.77110 1.78008 1.78261 Alpha virt. eigenvalues -- 1.78599 1.78989 1.79512 1.80017 1.80397 Alpha virt. eigenvalues -- 1.81072 1.81831 1.81925 1.82348 1.82533 Alpha virt. eigenvalues -- 1.82972 1.83268 1.83827 1.84560 1.85209 Alpha virt. eigenvalues -- 1.85356 1.85719 1.86945 1.87533 1.88471 Alpha virt. eigenvalues -- 1.88553 1.89518 1.89849 1.90147 1.91369 Alpha virt. eigenvalues -- 1.92087 1.93386 1.93688 1.94160 1.94831 Alpha virt. eigenvalues -- 1.94926 1.95310 1.96090 1.96627 1.97165 Alpha virt. eigenvalues -- 1.97453 1.97719 1.98499 1.98796 1.99474 Alpha virt. eigenvalues -- 2.00386 2.00719 2.00931 2.01719 2.02554 Alpha virt. eigenvalues -- 2.03260 2.04047 2.04761 2.05443 2.06199 Alpha virt. eigenvalues -- 2.06456 2.07477 2.07987 2.08926 2.09637 Alpha virt. eigenvalues -- 2.10041 2.10520 2.10626 2.11120 2.11872 Alpha virt. eigenvalues -- 2.12082 2.13058 2.13769 2.14899 2.15902 Alpha virt. eigenvalues -- 2.16572 2.16983 2.18144 2.18734 2.19385 Alpha virt. eigenvalues -- 2.20187 2.21079 2.21548 2.21733 2.22815 Alpha virt. eigenvalues -- 2.24276 2.24679 2.25121 2.25230 2.25786 Alpha virt. eigenvalues -- 2.27218 2.28232 2.28964 2.30353 2.31337 Alpha virt. eigenvalues -- 2.31974 2.32451 2.32653 2.33352 2.33677 Alpha virt. eigenvalues -- 2.34209 2.34394 2.34730 2.34763 2.36438 Alpha virt. eigenvalues -- 2.37312 2.37719 2.38343 2.38722 2.39446 Alpha virt. eigenvalues -- 2.39528 2.40628 2.41157 2.42297 2.43865 Alpha virt. eigenvalues -- 2.44116 2.44535 2.45490 2.46918 2.47192 Alpha virt. eigenvalues -- 2.47382 2.48098 2.48382 2.48428 2.48739 Alpha virt. eigenvalues -- 2.49121 2.49813 2.50170 2.50707 2.51004 Alpha virt. eigenvalues -- 2.51176 2.51714 2.52022 2.52684 2.53284 Alpha virt. eigenvalues -- 2.53458 2.53890 2.55407 2.56131 2.56777 Alpha virt. eigenvalues -- 2.58118 2.58349 2.58653 2.58934 2.60107 Alpha virt. eigenvalues -- 2.60702 2.60980 2.61835 2.62391 2.62542 Alpha virt. eigenvalues -- 2.63480 2.64159 2.64531 2.64608 2.65204 Alpha virt. eigenvalues -- 2.65677 2.65985 2.66350 2.66849 2.67137 Alpha virt. eigenvalues -- 2.67724 2.68511 2.68985 2.69414 2.69604 Alpha virt. eigenvalues -- 2.70564 2.71403 2.72264 2.72290 2.73088 Alpha virt. eigenvalues -- 2.73467 2.73988 2.74137 2.74809 2.75409 Alpha virt. eigenvalues -- 2.76143 2.76316 2.77550 2.78271 2.79206 Alpha virt. eigenvalues -- 2.80227 2.80919 2.81378 2.81799 2.82547 Alpha virt. eigenvalues -- 2.83544 2.84201 2.84301 2.85715 2.86813 Alpha virt. eigenvalues -- 2.87672 2.88162 2.88421 2.88705 2.88815 Alpha virt. eigenvalues -- 2.90128 2.90394 2.90856 2.92162 2.92451 Alpha virt. eigenvalues -- 2.92992 2.93839 2.94143 2.94528 2.96378 Alpha virt. eigenvalues -- 2.97305 2.97496 2.98629 2.98903 2.99835 Alpha virt. eigenvalues -- 3.00601 3.02070 3.02660 3.03446 3.04261 Alpha virt. eigenvalues -- 3.05251 3.08305 3.08492 3.14006 3.14925 Alpha virt. eigenvalues -- 3.16392 3.17512 3.18045 3.18611 3.19570 Alpha virt. eigenvalues -- 3.20725 3.21366 3.22173 3.25737 3.27335 Alpha virt. eigenvalues -- 3.27657 3.29213 3.29981 3.31614 3.35365 Alpha virt. eigenvalues -- 3.36619 3.37227 3.38169 3.39692 3.41332 Alpha virt. eigenvalues -- 3.43343 3.44519 3.47575 3.48599 3.49537 Alpha virt. eigenvalues -- 3.50057 3.51089 3.51378 3.52631 3.57990 Alpha virt. eigenvalues -- 3.64721 3.66079 3.66969 3.68675 3.71282 Alpha virt. eigenvalues -- 3.71526 3.72749 3.73072 3.73369 3.73581 Alpha virt. eigenvalues -- 3.74438 3.74628 3.76600 3.77003 3.77273 Alpha virt. eigenvalues -- 3.77417 3.77675 3.78016 3.78448 3.78496 Alpha virt. eigenvalues -- 3.79482 3.80507 3.81777 3.90848 3.91395 Alpha virt. eigenvalues -- 3.91830 4.00416 4.02102 4.03889 4.03958 Alpha virt. eigenvalues -- 4.04677 4.05873 4.08705 4.11125 4.11587 Alpha virt. eigenvalues -- 4.12992 4.15561 4.16867 4.18890 4.24095 Alpha virt. eigenvalues -- 4.25070 4.26288 4.26610 4.27049 4.40382 Alpha virt. eigenvalues -- 4.49409 4.62798 4.80420 4.84304 4.89188 Alpha virt. eigenvalues -- 4.99295 5.22437 5.26234 5.82998 6.03110 Alpha virt. eigenvalues -- 6.03667 6.04119 6.04285 6.06006 6.15256 Alpha virt. eigenvalues -- 6.16702 7.41573 7.42704 14.35014 14.37309 Alpha virt. eigenvalues -- 14.38424 14.42849 14.44827 14.45971 23.66008 Alpha virt. eigenvalues -- 23.81794 23.83101 23.83464 23.85506 23.87939 Alpha virt. eigenvalues -- 23.88799 23.93028 23.93573 23.94414 23.94963 Alpha virt. eigenvalues -- 23.96274 23.96478 23.97105 23.97715 23.98191 Alpha virt. eigenvalues -- 23.98717 23.98852 23.99822 24.00886 24.05171 Alpha virt. eigenvalues -- 24.08523 24.17687 35.63474 35.67890 49.99382 Alpha virt. eigenvalues -- 85.52999 94.93722 94.97169 95.13059 163.58061 Alpha virt. eigenvalues -- 163.59703 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -1.484594 2 H 0.118789 3 P 0.922938 4 P 1.371385 5 O -0.211651 6 N -0.326491 7 H 0.304684 8 N -0.309879 9 C -0.488585 10 C -0.570649 11 H 0.211493 12 H 0.204636 13 C -0.074260 14 H 0.163303 15 H 0.106122 16 C -0.406292 17 H 0.117676 18 H 0.161407 19 C -0.236800 20 H 0.191946 21 H 0.161904 22 C -0.247885 23 H 0.183531 24 C -0.255187 25 H 0.162760 26 H 0.143090 27 H 0.137261 28 C -0.511720 29 H 0.167878 30 H 0.139689 31 H 0.166957 32 C -0.433716 33 H 0.180916 34 C -0.284236 35 H 0.147610 36 H 0.144610 37 H 0.164651 38 C -0.359402 39 H 0.171969 40 H 0.164376 41 H 0.166714 42 C -0.432433 43 H 0.166331 44 C -0.229027 45 H 0.145262 46 H 0.145593 47 H 0.165153 48 C -0.230661 49 H 0.161055 50 H 0.142320 51 H 0.156415 52 C -0.914455 53 H 0.165077 54 C -0.360043 55 H 0.162255 56 H 0.158594 57 H 0.171109 58 C -0.224338 59 H 0.165600 60 H 0.135246 61 H 0.161318 62 C 0.218284 63 C -0.255597 64 H 0.184530 65 C -0.532977 66 H 0.188618 67 C -0.291280 68 H 0.182777 69 C -0.274410 70 H 0.187893 71 C 0.083901 72 H 0.186678 73 H 0.234260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.365805 3 P 0.922938 4 P 1.371385 5 O -0.211651 6 N -0.326491 8 N 0.229066 9 C -0.488585 10 C -0.154521 13 C 0.195165 16 C -0.127209 19 C 0.117050 22 C -0.064354 24 C 0.187924 28 C -0.037196 32 C -0.252800 34 C 0.172635 38 C 0.143658 42 C -0.266102 44 C 0.226981 48 C 0.229130 52 C -0.749378 54 C 0.131915 58 C 0.237826 62 C 0.218284 63 C -0.071067 65 C -0.344358 67 C -0.108503 69 C -0.086517 71 C 0.270579 Electronic spatial extent (au): = 11970.5834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0172 Y= 0.8065 Z= 3.1186 Tot= 3.8006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -185.7335 YY= -204.5969 ZZ= -214.7439 XY= -10.8156 XZ= 2.1483 YZ= 2.6456 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.9579 YY= -2.9054 ZZ= -13.0525 XY= -10.8156 XZ= 2.1483 YZ= 2.6456 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.3265 YYY= 38.3549 ZZZ= 37.6940 XYY= 19.4957 XXY= -7.5888 XXZ= 2.2854 XZZ= -4.1227 YZZ= -0.8805 YYZ= -20.4518 XYZ= -8.4446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8566.3744 YYYY= -5090.0372 ZZZZ= -2961.0298 XXXY= 52.2971 XXXZ= -17.3563 YYYX= -188.1138 YYYZ= 45.4503 ZZZX= 8.2317 ZZZY= 7.4455 XXYY= -2275.1247 XXZZ= -1899.8070 YYZZ= -1306.0249 XXYZ= 12.8468 YYXZ= 38.2942 ZZXY= 1.5948 N-N= 4.070856776041D+03 E-N=-1.257977790098D+04 KE= 1.834564110137D+03 No NMR shielding tensors so no spin-rotation constants. 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File lengths (MBytes): RWF= 827 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 23 07:01:36 2017.