Entering Gaussian System, Link 0=g09 Initial command: /global/apps/Gaussian/09.d01/l1.exe "/global/work/lluisas/594280/Gau-62477.inp" -scrdir="/global/work/lluisas/594280/" Entering Link 1 = /global/apps/Gaussian/09.d01/l1.exe PID= 62478. 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 18-Oct-2017 ****************************************** %LindaWorkers=cib39-2 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/12/H-iPr-12-Int40-TS-3-B-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib39-2.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 Oct 18 16:45:17 2017, MaxMem= 2097152000 cpu: 1.2 (Enter /global/apps/Gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 0.03681 -0.10197 -0.12064 H 0.06583 1.37334 0.12908 P 2.23302 0.2362 0.17924 P -2.15187 0.35789 0.08711 O 0.12757 0.48583 -2.9437 O -0.49964 -2.94789 1.9576 N -0.00712 -0.32209 1.9566 H -0.12561 -1.37423 2.0215 N -0.10274 -2.36913 -0.34894 C 0.09009 0.22226 -1.80261 C 2.47509 -0.2479 1.94841 H 2.68004 -1.32806 1.95102 H 3.34001 0.24955 2.4083 C 1.2023 0.05794 2.7114 H 1.20413 -0.45626 3.68685 H 1.14332 1.13487 2.92069 C -1.18014 0.25234 2.64078 H -1.02038 1.33492 2.74419 H -1.25259 -0.1636 3.66004 C -2.45402 -0.02327 1.8716 H -3.30311 0.53513 2.28693 H -2.69985 -1.09316 1.92528 C 2.81708 2.01282 0.08373 H 3.90688 1.96247 0.22223 C 2.26015 2.9112 1.18064 H 2.63916 3.93256 1.03807 H 2.56209 2.59327 2.18545 H 1.1629 2.9605 1.14625 C 2.52045 2.61525 -1.28447 H 1.4379 2.72273 -1.43572 H 2.91342 2.01698 -2.11486 H 2.96621 3.61637 -1.35846 C 3.62163 -0.71521 -0.65628 H 3.48231 -1.72368 -0.24238 C 3.47603 -0.80468 -2.17086 H 3.67619 0.15859 -2.65757 H 2.47608 -1.13054 -2.4816 H 4.20103 -1.52508 -2.57388 C 5.02588 -0.25726 -0.27757 H 5.75784 -1.00012 -0.62296 H 5.16102 -0.14407 0.80551 H 5.28796 0.69523 -0.75716 C -2.66479 2.1486 -0.14043 H -3.76322 2.12036 -0.216 C -2.30122 3.0445 1.03736 H -1.2128 3.09361 1.18042 H -2.76037 2.72485 1.97979 H -2.64796 4.06728 0.83614 C -2.10306 2.75054 -1.42449 H -2.54319 3.74344 -1.58949 H -2.30506 2.14656 -2.31533 H -1.01498 2.8802 -1.3488 C -3.55225 -0.55878 -0.75814 H -3.26055 -1.61426 -0.65605 C -4.9056 -0.3895 -0.07617 H -5.23717 0.65759 -0.06106 H -4.90518 -0.75997 0.95515 H -5.66715 -0.95901 -0.62668 C -3.64921 -0.23021 -2.24392 H -4.33266 -0.93503 -2.7361 H -2.68169 -0.29253 -2.7586 H -4.05516 0.77734 -2.40587 C -0.9775 -3.04809 0.73041 C -0.68295 -2.69164 -1.65467 H -1.06748 -4.10948 0.36047 H -1.98523 -2.58979 0.56084 H -0.78126 -3.78525 -1.78184 H -1.67634 -2.24602 -1.76238 H -0.04697 -2.31634 -2.4641 C 1.195 -3.04454 -0.28817 H 1.83765 -2.70605 -1.10649 H 1.67474 -2.85795 0.67586 H 1.06286 -4.13847 -0.38939 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 16 14 1 14 12 AtmWgt= 55.9349393 1.0078250 30.9737634 30.9737634 15.9949146 15.9949146 14.0030740 1.0078250 14.0030740 12.0000000 NucSpn= 0 1 1 1 0 0 2 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 2.7928460 1.1316000 1.1316000 0.0000000 0.0000000 0.4037610 2.7928460 0.4037610 0.0000000 AtZNuc= 26.0000000 1.0000000 15.0000000 15.0000000 8.0000000 8.0000000 7.0000000 1.0000000 7.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 12 12 1 1 1 1 1 12 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 1 0 0 1 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 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 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 71 72 73 IAtWgt= 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Oct 18 16:45:17 2017, MaxMem= 2097152000 cpu: 1.6 (Enter /global/apps/Gaussian/09.d01/l202.exe) Stoichiometry C20H46FeN2O2P2 Framework group C1[X(C20H46FeN2O2P2)] 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 0.036812 -0.101974 -0.120642 2 1 0 0.065832 1.373343 0.129077 3 15 0 2.233020 0.236197 0.179243 4 15 0 -2.151871 0.357889 0.087111 5 8 0 0.127566 0.485829 -2.943699 6 8 0 -0.499644 -2.947887 1.957602 7 7 0 -0.007117 -0.322086 1.956599 8 1 0 -0.125611 -1.374226 2.021500 9 7 0 -0.102739 -2.369128 -0.348941 10 6 0 0.090094 0.222255 -1.802605 11 6 0 2.475091 -0.247896 1.948410 12 1 0 2.680043 -1.328061 1.951015 13 1 0 3.340007 0.249554 2.408301 14 6 0 1.202298 0.057936 2.711399 15 1 0 1.204131 -0.456259 3.686849 16 1 0 1.143320 1.134870 2.920691 17 6 0 -1.180137 0.252335 2.640780 18 1 0 -1.020383 1.334917 2.744194 19 1 0 -1.252592 -0.163604 3.660043 20 6 0 -2.454024 -0.023270 1.871603 21 1 0 -3.303110 0.535130 2.286926 22 1 0 -2.699849 -1.093156 1.925283 23 6 0 2.817080 2.012816 0.083725 24 1 0 3.906883 1.962468 0.222225 25 6 0 2.260152 2.911204 1.180636 26 1 0 2.639156 3.932556 1.038069 27 1 0 2.562086 2.593265 2.185448 28 1 0 1.162903 2.960501 1.146251 29 6 0 2.520446 2.615252 -1.284473 30 1 0 1.437901 2.722727 -1.435715 31 1 0 2.913423 2.016983 -2.114861 32 1 0 2.966207 3.616370 -1.358455 33 6 0 3.621629 -0.715213 -0.656281 34 1 0 3.482314 -1.723677 -0.242376 35 6 0 3.476025 -0.804681 -2.170856 36 1 0 3.676193 0.158591 -2.657571 37 1 0 2.476077 -1.130541 -2.481595 38 1 0 4.201031 -1.525080 -2.573882 39 6 0 5.025876 -0.257262 -0.277566 40 1 0 5.757838 -1.000124 -0.622959 41 1 0 5.161023 -0.144067 0.805512 42 1 0 5.287963 0.695232 -0.757158 43 6 0 -2.664792 2.148602 -0.140432 44 1 0 -3.763222 2.120362 -0.215996 45 6 0 -2.301216 3.044503 1.037356 46 1 0 -1.212801 3.093613 1.180424 47 1 0 -2.760374 2.724852 1.979793 48 1 0 -2.647959 4.067281 0.836136 49 6 0 -2.103063 2.750537 -1.424485 50 1 0 -2.543194 3.743440 -1.589489 51 1 0 -2.305055 2.146562 -2.315325 52 1 0 -1.014979 2.880201 -1.348795 53 6 0 -3.552254 -0.558783 -0.758144 54 1 0 -3.260553 -1.614258 -0.656050 55 6 0 -4.905600 -0.389500 -0.076167 56 1 0 -5.237173 0.657588 -0.061062 57 1 0 -4.905178 -0.759971 0.955149 58 1 0 -5.667145 -0.959009 -0.626677 59 6 0 -3.649209 -0.230205 -2.243925 60 1 0 -4.332658 -0.935030 -2.736096 61 1 0 -2.681693 -0.292527 -2.758599 62 1 0 -4.055163 0.777338 -2.405871 63 6 0 -0.977502 -3.048089 0.730406 64 6 0 -0.682954 -2.691635 -1.654673 65 1 0 -1.067476 -4.109479 0.360467 66 1 0 -1.985233 -2.589794 0.560838 67 1 0 -0.781260 -3.785252 -1.781836 68 1 0 -1.676337 -2.246025 -1.762379 69 1 0 -0.046966 -2.316340 -2.464098 70 6 0 1.195003 -3.044542 -0.288169 71 1 0 1.837649 -2.706049 -1.106490 72 1 0 1.674737 -2.857945 0.675855 73 1 0 1.062862 -4.138474 -0.389394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2255853 0.1427716 0.1306356 Leave Link 202 at Wed Oct 18 16:45:17 2017, MaxMem= 2097152000 cpu: 0.2 (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: 10 11 14 17 20 23 25 29 33 35 Centers: 39 43 45 49 53 55 59 63 64 70 Centers: 2 8 12 13 15 16 18 19 21 22 Centers: 24 26 27 28 30 31 32 34 36 37 Centers: 38 40 41 42 44 46 47 48 50 51 Centers: 52 54 56 57 58 60 61 62 65 66 Centers: 67 68 69 71 72 73 5 6 3 4 Centers: 7 9 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 8 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 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 938 symmetry adapted cartesian basis functions of A symmetry. There are 906 symmetry adapted basis functions of A symmetry. 906 basis functions, 1392 primitive gaussians, 938 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3931.9197139009 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 = 71 ( 97.26%) GePol: Number of points = 4393 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20359 GePol: Number of points with low weight = 368 GePol: Fraction of low-weight points (<1% of avg) = 8.38% GePol: Cavity surface area = 464.357 Ang**2 GePol: Cavity volume = 507.056 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0074908052 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 3931.9122230956 Hartrees. Leave Link 301 at Wed Oct 18 16:45:17 2017, MaxMem= 2097152000 cpu: 2.9 (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= 67896 NPrTT= 213501 LenC2= 60199 LenP2D= 127107. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 906 RedAO= T EigKep= 1.68D-06 NBF= 906 NBsUse= 905 1.00D-06 EigRej= 3.70D-07 NBFU= 905 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= 905 907 915 918 918 MxSgAt= 73 MxSgA2= 73. Leave Link 302 at Wed Oct 18 16:45:21 2017, MaxMem= 2097152000 cpu: 47.7 (Enter /global/apps/Gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 18 16:45:21 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= -1855.35912001459 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 18 16:45:32 2017, MaxMem= 2097152000 cpu: 176.7 (Enter /global/apps/Gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 2680138 IEndB= 2680138 NGot= 2097152000 MDV= 2095369285 LenX= 2095369285 LenY= 2094488503 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= 920000000 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= 57895347. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3859. Iteration 1 A*A^-1 deviation from orthogonality is 9.97D-15 for 3516 3123. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3859. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-12 for 3356 3353. E= -1854.59411813467 DIIS: error= 2.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1854.59411813467 IErMin= 1 ErrMin= 2.33D-02 ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D+00 BMatP= 1.04D+00 IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-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=3.25D-01 MaxDP=6.44D+01 OVMax= 7.16D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.10D-02 CP: 1.13D+00 E= -1854.88580430850 Delta-E= -0.291686173826 Rises=F Damp=T DIIS: error= 1.22D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1854.88580430850 IErMin= 2 ErrMin= 1.22D-02 ErrMax= 1.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-01 BMatP= 1.04D+00 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 Coeff-Com: -0.659D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D+00 0.158D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.16D-02 MaxDP=2.05D+01 DE=-2.92D-01 OVMax= 3.74D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.53D-02 CP: 6.61D-01 4.23D-02 E= -1855.33830202845 Delta-E= -0.452497719946 Rises=F Damp=F DIIS: error= 3.15D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1855.33830202845 IErMin= 2 ErrMin= 1.22D-02 ErrMax= 3.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-01 BMatP= 2.55D-01 IDIUse=3 WtCom= 6.85D-01 WtEn= 3.15D-01 Coeff-Com: -0.497D+00 0.111D+01 0.390D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.340D+00 0.758D+00 0.582D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.06D-03 MaxDP=1.46D+00 DE=-4.52D-01 OVMax= 1.90D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.27D-03 CP: 6.94D-01 3.46D-02 7.10D-01 E= -1855.44676917007 Delta-E= -0.108467141620 Rises=F Damp=F DIIS: error= 1.62D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1855.44676917007 IErMin= 2 ErrMin= 1.22D-02 ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-01 BMatP= 2.48D-01 IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 Coeff-Com: -0.281D+00 0.636D+00 0.364D+00 0.280D+00 Coeff-En: 0.000D+00 0.000D+00 0.329D+00 0.671D+00 Coeff: -0.236D+00 0.533D+00 0.359D+00 0.344D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.26D-03 MaxDP=1.42D+00 DE=-1.08D-01 OVMax= 1.26D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.94D-03 CP: 6.30D-01 3.66D-02 8.60D-01 5.23D-01 E= -1855.38050733235 Delta-E= 0.066261837716 Rises=F Damp=F DIIS: error= 2.13D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1855.44676917007 IErMin= 2 ErrMin= 1.22D-02 ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-01 BMatP= 1.57D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.705D-01 0.573D+00 0.356D+00 Coeff: 0.000D+00 0.000D+00 0.705D-01 0.573D+00 0.356D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.97D-03 MaxDP=9.06D-01 DE= 6.63D-02 OVMax= 1.29D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-03 CP: 6.66D-01 2.80D-02 6.34D-01 6.15D-01 3.24D-01 E= -1855.47351285983 Delta-E= -0.093005527484 Rises=F Damp=F DIIS: error= 9.92D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1855.47351285983 IErMin= 6 ErrMin= 9.92D-03 ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-01 BMatP= 1.57D-01 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02 EnCoef did 9 forward-backward iterations Coeff-Com: -0.371D-01 0.699D-01 0.737D-02 0.262D+00 0.326D+00 0.372D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.234D+00 0.332D+00 0.435D+00 Coeff: -0.334D-01 0.629D-01 0.664D-02 0.259D+00 0.326D+00 0.378D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=2.92D-01 DE=-9.30D-02 OVMax= 4.09D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.38D-04 CP: 6.52D-01 3.08D-02 7.02D-01 7.38D-01 5.27D-01 CP: 6.19D-01 E= -1855.53389252246 Delta-E= -0.060379662621 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1855.53389252246 IErMin= 7 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 1.13D-01 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.120D-02-0.375D-02-0.416D-01 0.277D-01 0.105D+00 0.148D+00 Coeff-Com: 0.764D+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: 0.120D-02-0.373D-02-0.414D-01 0.276D-01 0.104D+00 0.148D+00 Coeff: 0.764D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=5.64D-02 DE=-6.04D-02 OVMax= 5.35D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.72D-04 CP: 6.49D-01 3.12D-02 7.09D-01 7.45D-01 5.55D-01 CP: 6.22D-01 1.28D+00 E= -1855.53397321153 Delta-E= -0.000080689077 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1855.53397321153 IErMin= 7 ErrMin= 3.77D-04 ErrMax= 4.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.196D-02-0.277D-02-0.735D-02-0.932D-02-0.505D-03 0.128D-01 Coeff-Com: 0.446D+00 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: 0.417D+00 0.583D+00 Coeff: 0.195D-02-0.276D-02-0.732D-02-0.928D-02-0.503D-03 0.127D-01 Coeff: 0.446D+00 0.559D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=3.34D-02 DE=-8.07D-05 OVMax= 2.83D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.03D-05 CP: 6.51D-01 3.12D-02 7.07D-01 7.40D-01 5.39D-01 CP: 6.33D-01 1.28D+00 8.21D-01 E= -1855.53412359292 Delta-E= -0.000150381386 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1855.53412359292 IErMin= 9 ErrMin= 8.44D-05 ErrMax= 8.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 2.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.168D-02-0.745D-03-0.547D-02-0.593D-02-0.126D-02 Coeff-Com: 0.208D+00 0.309D+00 0.497D+00 Coeff: 0.125D-02-0.168D-02-0.745D-03-0.547D-02-0.593D-02-0.126D-02 Coeff: 0.208D+00 0.309D+00 0.497D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=3.06D-03 DE=-1.50D-04 OVMax= 2.80D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 6.50D-01 3.12D-02 7.07D-01 7.39D-01 5.38D-01 CP: 6.35D-01 1.28D+00 8.30D-01 9.39D-01 E= -1855.53412893093 Delta-E= -0.000005338011 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1855.53412893093 IErMin=10 ErrMin= 4.02D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 6.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-03-0.504D-03 0.704D-03-0.129D-02-0.201D-02-0.240D-02 Coeff-Com: 0.184D-01 0.438D-01 0.140D+00 0.803D+00 Coeff: 0.380D-03-0.504D-03 0.704D-03-0.129D-02-0.201D-02-0.240D-02 Coeff: 0.184D-01 0.438D-01 0.140D+00 0.803D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.39D-03 DE=-5.34D-06 OVMax= 1.60D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 7.75D-06 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.46D-01 9.42D-01 1.28D+00 E= -1855.53412914198 Delta-E= -0.000000211054 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1855.53412914198 IErMin=11 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-04-0.120D-03 0.473D-03-0.288D-03-0.313D-03-0.154D-02 Coeff-Com: -0.183D-01-0.162D-01 0.949D-02 0.472D+00 0.554D+00 Coeff: 0.900D-04-0.120D-03 0.473D-03-0.288D-03-0.313D-03-0.154D-02 Coeff: -0.183D-01-0.162D-01 0.949D-02 0.472D+00 0.554D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=3.55D-04 DE=-2.11D-07 OVMax= 1.00D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.48D-01 9.48D-01 1.32D+00 CP: 1.09D+00 E= -1855.53412927840 Delta-E= -0.000000136413 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1855.53412927840 IErMin=11 ErrMin= 1.52D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.290D-04 0.142D-03-0.613D-04 0.148D-03-0.678D-03 Coeff-Com: -0.141D-01-0.169D-01-0.230D-01 0.104D+00 0.327D+00 0.624D+00 Coeff: -0.218D-04 0.290D-04 0.142D-03-0.613D-04 0.148D-03-0.678D-03 Coeff: -0.141D-01-0.169D-01-0.230D-01 0.104D+00 0.327D+00 0.624D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.84D-04 DE=-1.36D-07 OVMax= 4.80D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.40D-07 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.50D-01 9.45D-01 1.34D+00 CP: 1.13D+00 1.17D+00 E= -1855.53412930060 Delta-E= -0.000000022206 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1855.53412930060 IErMin=13 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-04 0.467D-04 0.134D-04-0.244D-04 0.821D-04-0.194D-03 Coeff-Com: -0.343D-02-0.447D-02-0.104D-01-0.197D-01 0.683D-01 0.292D+00 Coeff-Com: 0.677D+00 Coeff: -0.296D-04 0.467D-04 0.134D-04-0.244D-04 0.821D-04-0.194D-03 Coeff: -0.343D-02-0.447D-02-0.104D-01-0.197D-01 0.683D-01 0.292D+00 Coeff: 0.677D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.61D-04 DE=-2.22D-08 OVMax= 1.51D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.49D-01 9.41D-01 1.35D+00 CP: 1.18D+00 1.08D+00 1.08D+00 E= -1855.53412930327 Delta-E= -0.000000002669 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1855.53412930327 IErMin=14 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-05 0.146D-04-0.119D-04-0.110D-04-0.420D-05-0.168D-04 Coeff-Com: 0.448D-03 0.623D-03-0.559D-03-0.190D-01-0.125D-01 0.423D-01 Coeff-Com: 0.288D+00 0.701D+00 Coeff: -0.898D-05 0.146D-04-0.119D-04-0.110D-04-0.420D-05-0.168D-04 Coeff: 0.448D-03 0.623D-03-0.559D-03-0.190D-01-0.125D-01 0.423D-01 Coeff: 0.288D+00 0.701D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=7.91D-05 DE=-2.67D-09 OVMax= 4.62D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.49D-01 9.39D-01 1.34D+00 CP: 1.18D+00 1.08D+00 1.12D+00 1.09D+00 E= -1855.53412930340 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 9.82D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1855.53412930340 IErMin=15 ErrMin= 9.82D-08 ErrMax= 9.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-05 0.246D-05-0.488D-05-0.346D-06-0.108D-04 0.106D-04 Coeff-Com: 0.364D-03 0.522D-03 0.669D-03-0.442D-02-0.929D-02-0.116D-01 Coeff-Com: 0.338D-01 0.215D+00 0.775D+00 Coeff: -0.146D-05 0.246D-05-0.488D-05-0.346D-06-0.108D-04 0.106D-04 Coeff: 0.364D-03 0.522D-03 0.669D-03-0.442D-02-0.929D-02-0.116D-01 Coeff: 0.338D-01 0.215D+00 0.775D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=1.72D-05 DE=-1.26D-10 OVMax= 2.19D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.82D-08 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.49D-01 9.39D-01 1.34D+00 CP: 1.18D+00 1.08D+00 1.15D+00 1.12D+00 9.45D-01 E= -1855.53412930349 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1855.53412930349 IErMin=16 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-06-0.380D-06-0.601D-06 0.190D-05-0.294D-05 0.716D-05 Coeff-Com: 0.770D-04 0.112D-03 0.327D-03 0.541D-03-0.232D-02-0.104D-01 Coeff-Com: -0.243D-01-0.421D-02 0.349D+00 0.691D+00 Coeff: 0.236D-06-0.380D-06-0.601D-06 0.190D-05-0.294D-05 0.716D-05 Coeff: 0.770D-04 0.112D-03 0.327D-03 0.541D-03-0.232D-02-0.104D-01 Coeff: -0.243D-01-0.421D-02 0.349D+00 0.691D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=3.43D-06 DE=-9.09D-11 OVMax= 1.02D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.49D-01 9.39D-01 1.34D+00 CP: 1.18D+00 1.08D+00 1.15D+00 1.13D+00 1.02D+00 CP: 8.55D-01 E= -1855.53412930382 Delta-E= -0.000000000333 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1855.53412930382 IErMin=17 ErrMin= 1.80D-08 ErrMax= 1.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-13 BMatP= 2.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-06-0.645D-06 0.250D-06 0.646D-06 0.163D-06 0.202D-05 Coeff-Com: -0.916D-05-0.162D-04 0.694D-04 0.887D-03 0.202D-03-0.311D-02 Coeff-Com: -0.159D-01-0.330D-01 0.444D-01 0.327D+00 0.680D+00 Coeff: 0.384D-06-0.645D-06 0.250D-06 0.646D-06 0.163D-06 0.202D-05 Coeff: -0.916D-05-0.162D-04 0.694D-04 0.887D-03 0.202D-03-0.311D-02 Coeff: -0.159D-01-0.330D-01 0.444D-01 0.327D+00 0.680D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.60D-06 DE=-3.33D-10 OVMax= 4.65D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 6.98D-09 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.49D-01 9.39D-01 1.34D+00 CP: 1.18D+00 1.08D+00 1.14D+00 1.13D+00 1.03D+00 CP: 9.21D-01 1.02D+00 E= -1855.53412930385 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 7.94D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1855.53412930385 IErMin=18 ErrMin= 7.94D-09 ErrMax= 7.94D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 4.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-06-0.176D-06 0.231D-06 0.121D-06 0.639D-06-0.358D-07 Coeff-Com: -0.137D-04-0.252D-04-0.292D-04 0.212D-03 0.417D-03 0.509D-03 Coeff-Com: -0.224D-02-0.139D-01-0.442D-01 0.311D-01 0.319D+00 0.710D+00 Coeff: 0.108D-06-0.176D-06 0.231D-06 0.121D-06 0.639D-06-0.358D-07 Coeff: -0.137D-04-0.252D-04-0.292D-04 0.212D-03 0.417D-03 0.509D-03 Coeff: -0.224D-02-0.139D-01-0.442D-01 0.311D-01 0.319D+00 0.710D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=6.85D-06 DE=-3.46D-11 OVMax= 2.28D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.49D-01 9.39D-01 1.34D+00 CP: 1.18D+00 1.08D+00 1.14D+00 1.13D+00 1.04D+00 CP: 9.49D-01 1.09D+00 8.61D-01 E= -1855.53412930421 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 4.68D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1855.53412930421 IErMin=19 ErrMin= 4.68D-09 ErrMax= 4.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 1.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-07-0.498D-07 0.624D-07-0.293D-07 0.227D-06-0.234D-06 Coeff-Com: -0.416D-05-0.891D-05-0.235D-04-0.266D-04 0.174D-03 0.747D-03 Coeff-Com: 0.165D-02-0.130D-02-0.305D-01-0.428D-01 0.343D-01 0.375D+00 Coeff-Com: 0.663D+00 Coeff: 0.329D-07-0.498D-07 0.624D-07-0.293D-07 0.227D-06-0.234D-06 Coeff: -0.416D-05-0.891D-05-0.235D-04-0.266D-04 0.174D-03 0.747D-03 Coeff: 0.165D-02-0.130D-02-0.305D-01-0.428D-01 0.343D-01 0.375D+00 Coeff: 0.663D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=3.54D-06 DE=-3.55D-10 OVMax= 8.64D-08 Cycle 20 Pass 1 IDiag 1: RMSU= 9.40D-09 CP: 6.51D-01 3.12D-02 7.07D-01 7.39D-01 5.36D-01 CP: 6.36D-01 1.28D+00 8.49D-01 9.39D-01 1.34D+00 CP: 1.18D+00 1.08D+00 1.14D+00 1.13D+00 1.04D+00 CP: 9.25D-01 1.15D+00 1.18D+00 1.26D+00 E= -1855.53412930348 Delta-E= 0.000000000730 Rises=F Damp=F DIIS: error= 8.45D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1855.53412930421 IErMin=19 ErrMin= 4.68D-09 ErrMax= 8.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-15 BMatP= 3.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.16D-15 Inversion failed. Reducing to 19 matrices. Coeff-Com: 0.577D-08 0.335D-07 0.243D-08 0.125D-06-0.128D-06-0.220D-05 Coeff-Com: -0.489D-05-0.153D-04-0.388D-04 0.853D-04 0.465D-03 0.131D-02 Coeff-Com: 0.159D-03-0.157D-01-0.291D-01-0.233D-02 0.189D+00 0.404D+00 Coeff-Com: 0.453D+00 Coeff: 0.577D-08 0.335D-07 0.243D-08 0.125D-06-0.128D-06-0.220D-05 Coeff: -0.489D-05-0.153D-04-0.388D-04 0.853D-04 0.465D-03 0.131D-02 Coeff: 0.159D-03-0.157D-01-0.291D-01-0.233D-02 0.189D+00 0.404D+00 Coeff: 0.453D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=7.65D-06 DE= 7.30D-10 OVMax= 1.54D-08 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1855.53412930443 Delta-E= -0.000000000955 Rises=F Damp=F DIIS: error= 8.93D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1855.53412930443 IErMin=18 ErrMin= 4.68D-09 ErrMax= 8.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-14 BMatP= 6.36D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.19D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.20D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.28D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.66D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.02D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.121D-05 0.421D-06-0.510D-05-0.470D-04-0.264D-05 0.204D-03 Coeff-Com: 0.952D-03 0.918D-03-0.751D-02-0.210D-01-0.172D-01 0.110D+00 Coeff-Com: 0.295D+00 0.470D+00 0.169D+00 Coeff: 0.121D-05 0.421D-06-0.510D-05-0.470D-04-0.264D-05 0.204D-03 Coeff: 0.952D-03 0.918D-03-0.751D-02-0.210D-01-0.172D-01 0.110D+00 Coeff: 0.295D+00 0.470D+00 0.169D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.86D-06 DE=-9.55D-10 OVMax= 6.03D-09 Cycle 22 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 E= -1855.53412930432 Delta-E= 0.000000000112 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 22 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1855.53412930443 IErMin=13 ErrMin= 4.68D-09 ErrMax= 1.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 6.36D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.42D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.544D-06-0.375D-05-0.220D-04 0.464D-05 0.125D-03 0.600D-03 Coeff-Com: 0.756D-03-0.380D-02-0.153D-01-0.224D-01 0.525D-01 0.211D+00 Coeff-Com: 0.503D+00-0.955D+00 0.123D+01 Coeff: -0.544D-06-0.375D-05-0.220D-04 0.464D-05 0.125D-03 0.600D-03 Coeff: 0.756D-03-0.380D-02-0.153D-01-0.224D-01 0.525D-01 0.211D+00 Coeff: 0.503D+00-0.955D+00 0.123D+01 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=4.30D-06 DE= 1.12D-10 OVMax= 9.00D-09 Cycle 23 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.78D+00 E= -1855.53412930424 Delta-E= 0.000000000077 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 23 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1855.53412930443 IErMin=12 ErrMin= 4.68D-09 ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 6.36D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.45D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.261D-05-0.171D-04 0.915D-05 0.117D-03 0.563D-03 0.846D-03 Coeff-Com: -0.209D-02-0.130D-01-0.264D-01 0.225D-01 0.163D+00 0.623D+00 Coeff-Com: -0.784D+00 0.626D+00 0.389D+00 Coeff: -0.261D-05-0.171D-04 0.915D-05 0.117D-03 0.563D-03 0.846D-03 Coeff: -0.209D-02-0.130D-01-0.264D-01 0.225D-01 0.163D+00 0.623D+00 Coeff: -0.784D+00 0.626D+00 0.389D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=2.48D-06 DE= 7.73D-11 OVMax= 3.82D-09 Cycle 24 Pass 1 IDiag 1: RMSU= 9.69D-09 CP: 1.00D+00 1.78D+00 1.21D+00 E= -1855.53412930449 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 24 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1855.53412930449 IErMin=11 ErrMin= 4.68D-09 ErrMax= 1.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-14 BMatP= 6.36D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.87D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.101D-04 0.913D-05 0.104D-03 0.540D-03 0.893D-03-0.155D-02 Coeff-Com: -0.119D-01-0.261D-01 0.156D-01 0.151D+00 0.616D+00-0.898D+00 Coeff-Com: 0.809D+00 0.454D+00-0.108D+00 Coeff: -0.101D-04 0.913D-05 0.104D-03 0.540D-03 0.893D-03-0.155D-02 Coeff: -0.119D-01-0.261D-01 0.156D-01 0.151D+00 0.616D+00-0.898D+00 Coeff: 0.809D+00 0.454D+00-0.108D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=4.88D-07 DE=-2.41D-10 OVMax= 2.15D-09 Error on total polarization charges = 0.06502 SCF Done: E(RM06) = -1855.53412930 A.U. after 24 cycles NFock= 24 Conv=0.31D-08 -V/T= 2.0326 KE= 1.797015132415D+03 PE=-1.221520756312D+04 EE= 4.630746078301D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.70 (included in total energy above) Leave Link 502 at Wed Oct 18 17:16:10 2017, MaxMem= 2097152000 cpu: 29303.6 (Enter /global/apps/Gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Oct 18 17:16:10 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23221 -77.23142 -19.23420 -19.09291 -14.39048 Alpha occ. eigenvalues -- -14.38457 -10.30571 -10.26762 -10.25920 -10.25802 Alpha occ. eigenvalues -- -10.24379 -10.24361 -10.24314 -10.24275 -10.24118 Alpha occ. eigenvalues -- -10.23685 -10.23497 -10.23262 -10.22548 -10.22402 Alpha occ. eigenvalues -- -10.22379 -10.22351 -10.22331 -10.22327 -10.22191 Alpha occ. eigenvalues -- -10.22018 -6.66126 -6.66051 -4.77991 -4.77949 Alpha occ. eigenvalues -- -4.77914 -4.77874 -4.77665 -4.77589 -3.46629 Alpha occ. eigenvalues -- -2.25322 -2.23752 -2.23065 -1.10169 -0.96461 Alpha occ. eigenvalues -- -0.92660 -0.90147 -0.82370 -0.82030 -0.79401 Alpha occ. eigenvalues -- -0.79326 -0.78274 -0.74076 -0.70212 -0.69509 Alpha occ. eigenvalues -- -0.69457 -0.69165 -0.68893 -0.66376 -0.65571 Alpha occ. eigenvalues -- -0.65076 -0.60734 -0.60167 -0.59438 -0.59203 Alpha occ. eigenvalues -- -0.57510 -0.55521 -0.53799 -0.53427 -0.49742 Alpha occ. eigenvalues -- -0.49153 -0.48732 -0.48001 -0.47595 -0.47148 Alpha occ. eigenvalues -- -0.46308 -0.45964 -0.45625 -0.45199 -0.44748 Alpha occ. eigenvalues -- -0.44278 -0.43600 -0.43502 -0.43268 -0.43003 Alpha occ. eigenvalues -- -0.42357 -0.42152 -0.41682 -0.41596 -0.41179 Alpha occ. eigenvalues -- -0.40761 -0.40591 -0.39867 -0.39508 -0.39201 Alpha occ. eigenvalues -- -0.38973 -0.38793 -0.38523 -0.37558 -0.37280 Alpha occ. eigenvalues -- -0.36388 -0.36115 -0.35977 -0.35895 -0.35785 Alpha occ. eigenvalues -- -0.35568 -0.35296 -0.35136 -0.34782 -0.34570 Alpha occ. eigenvalues -- -0.34218 -0.34054 -0.33144 -0.32139 -0.31301 Alpha occ. eigenvalues -- -0.30413 -0.30212 -0.29178 -0.28591 -0.26179 Alpha occ. eigenvalues -- -0.25955 -0.22461 -0.22386 -0.20874 -0.19984 Alpha occ. eigenvalues -- -0.19420 Alpha virt. eigenvalues -- -0.03010 -0.02783 -0.02745 -0.02513 -0.01270 Alpha virt. eigenvalues -- -0.01121 -0.01017 -0.00945 -0.00464 -0.00077 Alpha virt. eigenvalues -- 0.00266 0.00358 0.00794 0.00873 0.01276 Alpha virt. eigenvalues -- 0.01463 0.01884 0.02113 0.02790 0.02855 Alpha virt. eigenvalues -- 0.03052 0.03199 0.03759 0.03778 0.04002 Alpha virt. eigenvalues -- 0.04101 0.04358 0.04811 0.05110 0.05264 Alpha virt. eigenvalues -- 0.05537 0.05867 0.06058 0.06550 0.06886 Alpha virt. eigenvalues -- 0.07157 0.07342 0.07649 0.07753 0.07911 Alpha virt. eigenvalues -- 0.07983 0.08212 0.08397 0.08766 0.08825 Alpha virt. eigenvalues -- 0.08949 0.09054 0.09324 0.09625 0.09692 Alpha virt. eigenvalues -- 0.10048 0.10229 0.10442 0.10538 0.10913 Alpha virt. eigenvalues -- 0.11265 0.11269 0.11681 0.11873 0.12021 Alpha virt. eigenvalues -- 0.12142 0.12333 0.12444 0.12731 0.12917 Alpha virt. eigenvalues -- 0.13318 0.13504 0.13887 0.13942 0.14109 Alpha virt. eigenvalues -- 0.14402 0.14628 0.14817 0.15062 0.15205 Alpha virt. eigenvalues -- 0.15314 0.15556 0.15654 0.16104 0.16356 Alpha virt. eigenvalues -- 0.16401 0.16645 0.16812 0.17144 0.17246 Alpha virt. eigenvalues -- 0.17450 0.17889 0.18218 0.18477 0.18562 Alpha virt. eigenvalues -- 0.18632 0.18727 0.18972 0.19010 0.19348 Alpha virt. eigenvalues -- 0.19663 0.19788 0.19846 0.20008 0.20266 Alpha virt. eigenvalues -- 0.20437 0.20516 0.20885 0.21037 0.21282 Alpha virt. eigenvalues -- 0.21457 0.21698 0.21866 0.22130 0.22214 Alpha virt. eigenvalues -- 0.22276 0.22523 0.22960 0.23063 0.23230 Alpha virt. eigenvalues -- 0.23414 0.23540 0.23900 0.24307 0.24574 Alpha virt. eigenvalues -- 0.24643 0.24901 0.24953 0.25043 0.25321 Alpha virt. eigenvalues -- 0.25721 0.25842 0.26195 0.26451 0.26666 Alpha virt. eigenvalues -- 0.26901 0.26952 0.27362 0.27498 0.27900 Alpha virt. eigenvalues -- 0.28191 0.28307 0.28695 0.28880 0.29142 Alpha virt. eigenvalues -- 0.29191 0.29443 0.29932 0.30169 0.30477 Alpha virt. eigenvalues -- 0.30768 0.30872 0.31095 0.31326 0.31741 Alpha virt. eigenvalues -- 0.31881 0.32156 0.32792 0.33182 0.33291 Alpha virt. eigenvalues -- 0.33654 0.34113 0.34334 0.34390 0.34612 Alpha virt. eigenvalues -- 0.35160 0.35558 0.35771 0.36048 0.37004 Alpha virt. eigenvalues -- 0.37221 0.37607 0.37720 0.37970 0.38444 Alpha virt. eigenvalues -- 0.38997 0.39297 0.39804 0.40019 0.40510 Alpha virt. eigenvalues -- 0.40820 0.41373 0.41548 0.42086 0.43194 Alpha virt. eigenvalues -- 0.43372 0.43986 0.44274 0.44847 0.45107 Alpha virt. eigenvalues -- 0.45587 0.45723 0.46341 0.46799 0.46858 Alpha virt. eigenvalues -- 0.48061 0.48415 0.48950 0.49441 0.49622 Alpha virt. eigenvalues -- 0.49974 0.50599 0.50924 0.51527 0.52047 Alpha virt. eigenvalues -- 0.52655 0.52742 0.53205 0.53378 0.53990 Alpha virt. eigenvalues -- 0.54301 0.54363 0.55471 0.55577 0.56218 Alpha virt. eigenvalues -- 0.56533 0.57076 0.57431 0.57945 0.58342 Alpha virt. eigenvalues -- 0.58748 0.58896 0.59305 0.59619 0.60019 Alpha virt. eigenvalues -- 0.60468 0.60927 0.61279 0.61554 0.62000 Alpha virt. eigenvalues -- 0.62129 0.62503 0.62760 0.63164 0.63320 Alpha virt. eigenvalues -- 0.63795 0.63920 0.64184 0.64654 0.64945 Alpha virt. eigenvalues -- 0.65243 0.65825 0.66240 0.66501 0.67082 Alpha virt. eigenvalues -- 0.67262 0.67389 0.67773 0.68351 0.68444 Alpha virt. eigenvalues -- 0.68760 0.69370 0.69655 0.69984 0.70226 Alpha virt. eigenvalues -- 0.70845 0.71104 0.71302 0.71777 0.71805 Alpha virt. eigenvalues -- 0.72371 0.72579 0.72925 0.73276 0.73490 Alpha virt. eigenvalues -- 0.73590 0.73791 0.74023 0.74272 0.75127 Alpha virt. eigenvalues -- 0.75239 0.75585 0.75838 0.76232 0.76578 Alpha virt. eigenvalues -- 0.77046 0.77454 0.77798 0.77988 0.78413 Alpha virt. eigenvalues -- 0.78490 0.78850 0.79021 0.79417 0.79935 Alpha virt. eigenvalues -- 0.80457 0.80789 0.81515 0.82036 0.82102 Alpha virt. eigenvalues -- 0.82372 0.82764 0.83251 0.83617 0.84104 Alpha virt. eigenvalues -- 0.84726 0.85164 0.86141 0.86809 0.87580 Alpha virt. eigenvalues -- 0.87833 0.88619 0.89115 0.89315 0.89687 Alpha virt. eigenvalues -- 0.90744 0.90999 0.92013 0.92624 0.93421 Alpha virt. eigenvalues -- 0.93765 0.94479 0.95548 0.96080 0.97409 Alpha virt. eigenvalues -- 0.98111 0.98643 0.99244 1.00130 1.00450 Alpha virt. eigenvalues -- 1.01234 1.01381 1.02033 1.02753 1.03906 Alpha virt. eigenvalues -- 1.04367 1.05353 1.05904 1.06268 1.06661 Alpha virt. eigenvalues -- 1.07112 1.07930 1.08898 1.09905 1.10214 Alpha virt. eigenvalues -- 1.11152 1.11768 1.12965 1.13243 1.14752 Alpha virt. eigenvalues -- 1.14974 1.15176 1.16437 1.17692 1.18143 Alpha virt. eigenvalues -- 1.18578 1.20025 1.21406 1.21966 1.22868 Alpha virt. eigenvalues -- 1.23783 1.24858 1.25146 1.25938 1.27001 Alpha virt. eigenvalues -- 1.28044 1.29086 1.29258 1.30459 1.30619 Alpha virt. eigenvalues -- 1.31414 1.31865 1.33142 1.33605 1.34977 Alpha virt. eigenvalues -- 1.35829 1.36375 1.36886 1.37475 1.38857 Alpha virt. eigenvalues -- 1.39854 1.41006 1.42210 1.42416 1.42754 Alpha virt. eigenvalues -- 1.43322 1.44136 1.44304 1.45232 1.46245 Alpha virt. eigenvalues -- 1.46587 1.46822 1.47406 1.47852 1.48639 Alpha virt. eigenvalues -- 1.49197 1.49259 1.49745 1.50111 1.50621 Alpha virt. eigenvalues -- 1.50867 1.51498 1.51831 1.52385 1.52681 Alpha virt. eigenvalues -- 1.53296 1.53783 1.54281 1.55255 1.55457 Alpha virt. eigenvalues -- 1.55736 1.56141 1.56319 1.56923 1.57560 Alpha virt. eigenvalues -- 1.58149 1.58285 1.58934 1.59445 1.59538 Alpha virt. eigenvalues -- 1.60151 1.60602 1.61023 1.61811 1.62176 Alpha virt. eigenvalues -- 1.62473 1.62475 1.63154 1.63617 1.63696 Alpha virt. eigenvalues -- 1.63760 1.64310 1.64736 1.64919 1.65356 Alpha virt. eigenvalues -- 1.65976 1.66122 1.66620 1.67025 1.67247 Alpha virt. eigenvalues -- 1.67493 1.68069 1.68614 1.68962 1.69256 Alpha virt. eigenvalues -- 1.69882 1.70346 1.70856 1.71174 1.71691 Alpha virt. eigenvalues -- 1.71908 1.72223 1.72653 1.72862 1.73397 Alpha virt. eigenvalues -- 1.73970 1.74494 1.75330 1.75735 1.76643 Alpha virt. eigenvalues -- 1.77061 1.77264 1.77801 1.77886 1.78338 Alpha virt. eigenvalues -- 1.78460 1.78816 1.79839 1.79909 1.80237 Alpha virt. eigenvalues -- 1.81195 1.81894 1.82226 1.82266 1.83633 Alpha virt. eigenvalues -- 1.83782 1.84098 1.85178 1.85286 1.85924 Alpha virt. eigenvalues -- 1.86636 1.87135 1.87398 1.88324 1.88668 Alpha virt. eigenvalues -- 1.89579 1.90129 1.91055 1.92200 1.92569 Alpha virt. eigenvalues -- 1.92955 1.93261 1.94536 1.95127 1.96495 Alpha virt. eigenvalues -- 1.96807 1.97681 1.97802 1.98624 1.98878 Alpha virt. eigenvalues -- 1.99434 2.00187 2.00499 2.01799 2.01822 Alpha virt. eigenvalues -- 2.02400 2.03546 2.04530 2.05050 2.06241 Alpha virt. eigenvalues -- 2.06563 2.07076 2.07611 2.08120 2.09013 Alpha virt. eigenvalues -- 2.09299 2.09606 2.10735 2.11138 2.12251 Alpha virt. eigenvalues -- 2.12992 2.13472 2.14147 2.14998 2.15583 Alpha virt. eigenvalues -- 2.16140 2.17145 2.18124 2.18712 2.19803 Alpha virt. eigenvalues -- 2.20148 2.20385 2.20867 2.21399 2.23019 Alpha virt. eigenvalues -- 2.24243 2.25175 2.25300 2.25703 2.26901 Alpha virt. eigenvalues -- 2.27540 2.28224 2.28353 2.28920 2.30467 Alpha virt. eigenvalues -- 2.30697 2.31213 2.32063 2.32706 2.32762 Alpha virt. eigenvalues -- 2.33419 2.34260 2.34792 2.35397 2.36455 Alpha virt. eigenvalues -- 2.37088 2.38110 2.38691 2.39603 2.40520 Alpha virt. eigenvalues -- 2.41391 2.42047 2.42959 2.43311 2.43908 Alpha virt. eigenvalues -- 2.44598 2.45253 2.46366 2.46564 2.46771 Alpha virt. eigenvalues -- 2.47202 2.47427 2.47731 2.48382 2.48898 Alpha virt. eigenvalues -- 2.48994 2.49998 2.50671 2.50984 2.51085 Alpha virt. eigenvalues -- 2.51190 2.51530 2.52004 2.52209 2.52663 Alpha virt. eigenvalues -- 2.52897 2.53385 2.53524 2.54083 2.54621 Alpha virt. eigenvalues -- 2.55177 2.56145 2.57015 2.57387 2.58008 Alpha virt. eigenvalues -- 2.58525 2.58777 2.59350 2.59790 2.60694 Alpha virt. eigenvalues -- 2.61162 2.61998 2.62568 2.62990 2.63438 Alpha virt. eigenvalues -- 2.64045 2.64915 2.65324 2.65600 2.65791 Alpha virt. eigenvalues -- 2.66397 2.67082 2.67333 2.67743 2.68911 Alpha virt. eigenvalues -- 2.69321 2.69757 2.70535 2.70760 2.71648 Alpha virt. eigenvalues -- 2.72274 2.72522 2.72704 2.73386 2.73600 Alpha virt. eigenvalues -- 2.74818 2.75383 2.75616 2.76215 2.77337 Alpha virt. eigenvalues -- 2.78424 2.79166 2.80255 2.81022 2.81823 Alpha virt. eigenvalues -- 2.82046 2.82716 2.84827 2.84942 2.86632 Alpha virt. eigenvalues -- 2.87122 2.87605 2.87750 2.88656 2.89326 Alpha virt. eigenvalues -- 2.90658 2.91069 2.91463 2.92493 2.93818 Alpha virt. eigenvalues -- 2.94387 2.94612 2.95844 2.96555 2.97306 Alpha virt. eigenvalues -- 2.97795 2.98776 2.99969 3.00430 3.02081 Alpha virt. eigenvalues -- 3.03115 3.04717 3.05364 3.06641 3.07864 Alpha virt. eigenvalues -- 3.09880 3.11685 3.12295 3.14760 3.16289 Alpha virt. eigenvalues -- 3.19086 3.20001 3.20937 3.22516 3.24440 Alpha virt. eigenvalues -- 3.25424 3.26918 3.28277 3.28884 3.30757 Alpha virt. eigenvalues -- 3.32268 3.35632 3.37933 3.38539 3.40392 Alpha virt. eigenvalues -- 3.41028 3.43237 3.43434 3.43715 3.45024 Alpha virt. eigenvalues -- 3.47735 3.49796 3.50026 3.50549 3.60809 Alpha virt. eigenvalues -- 3.61739 3.64961 3.66193 3.68545 3.69258 Alpha virt. eigenvalues -- 3.71096 3.71146 3.72229 3.72723 3.73012 Alpha virt. eigenvalues -- 3.73420 3.73582 3.74137 3.74645 3.75256 Alpha virt. eigenvalues -- 3.75517 3.75823 3.76219 3.76795 3.76972 Alpha virt. eigenvalues -- 3.77323 3.77380 3.77744 3.78567 3.78625 Alpha virt. eigenvalues -- 3.79497 3.79976 3.81013 3.81525 3.82228 Alpha virt. eigenvalues -- 3.92234 4.02579 4.03612 4.04393 4.04662 Alpha virt. eigenvalues -- 4.06262 4.06716 4.11581 4.14593 4.16074 Alpha virt. eigenvalues -- 4.17674 4.24531 4.24892 4.26348 4.26725 Alpha virt. eigenvalues -- 4.32164 4.35114 4.50571 4.62754 4.72990 Alpha virt. eigenvalues -- 4.82745 4.84649 4.86311 5.23124 5.24463 Alpha virt. eigenvalues -- 5.26634 5.37874 5.82515 5.83274 6.02053 Alpha virt. eigenvalues -- 6.02900 6.03355 6.03841 6.05010 6.15489 Alpha virt. eigenvalues -- 6.16840 7.41820 7.46567 14.36268 14.37915 Alpha virt. eigenvalues -- 14.39317 14.43863 14.45681 14.48359 23.81686 Alpha virt. eigenvalues -- 23.82641 23.83830 23.85488 23.87209 23.88092 Alpha virt. eigenvalues -- 23.89825 23.92234 23.94436 23.94547 23.95700 Alpha virt. eigenvalues -- 23.96308 23.96670 23.97260 23.98287 23.98669 Alpha virt. eigenvalues -- 23.99590 23.99734 24.00752 24.01317 35.57004 Alpha virt. eigenvalues -- 35.62817 49.99091 50.06334 85.51788 94.94074 Alpha virt. eigenvalues -- 94.98723 95.11839 163.58953 163.64291 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -1.641968 2 H 0.111649 3 P 0.860306 4 P 0.830702 5 O -0.225871 6 O -0.608969 7 N -0.333237 8 H 0.374693 9 N -0.104978 10 C -0.250284 11 C -0.315281 12 H 0.204339 13 H 0.210357 14 C -0.350280 15 H 0.203294 16 H 0.138129 17 C -0.442030 18 H 0.143457 19 H 0.193303 20 C -0.233568 21 H 0.199902 22 H 0.200854 23 C -0.551504 24 H 0.182282 25 C -0.202551 26 H 0.165836 27 H 0.145253 28 H 0.119522 29 C -0.369437 30 H 0.158543 31 H 0.134229 32 H 0.167141 33 C -0.287946 34 H 0.170356 35 C -0.332453 36 H 0.159453 37 H 0.140676 38 H 0.171303 39 C -0.357076 40 H 0.174421 41 H 0.163806 42 H 0.165620 43 C -0.569950 44 H 0.162029 45 C -0.259502 46 H 0.140169 47 H 0.148338 48 H 0.170479 49 C -0.241218 50 H 0.162460 51 H 0.140787 52 H 0.143469 53 C -0.563344 54 H 0.158894 55 C -0.330873 56 H 0.161118 57 H 0.166738 58 H 0.170575 59 C -0.284903 60 H 0.174791 61 H 0.152997 62 H 0.166866 63 C 0.151292 64 C -0.182639 65 H 0.073257 66 H 0.020308 67 H 0.161311 68 H 0.125233 69 H 0.168337 70 C -0.170862 71 H 0.097773 72 H 0.139957 73 H 0.164120 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.530318 3 P 0.860306 4 P 0.830702 5 O -0.225871 6 O -0.608969 7 N 0.041456 9 N -0.104978 10 C -0.250284 11 C 0.099415 14 C -0.008857 17 C -0.105270 20 C 0.167188 23 C -0.369222 25 C 0.228060 29 C 0.090476 33 C -0.117589 35 C 0.138978 39 C 0.146770 43 C -0.407921 45 C 0.199484 49 C 0.205498 53 C -0.404449 55 C 0.167557 59 C 0.209751 63 C 0.244856 64 C 0.272243 70 C 0.230989 Electronic spatial extent (au): = 10472.3958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4519 Y= 6.3754 Z= -0.3045 Tot= 6.5458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.2411 YY= -215.3730 ZZ= -210.3221 XY= -5.6127 XZ= 4.3354 YZ= 21.1189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.7376 YY= -17.3943 ZZ= -12.3433 XY= -5.6127 XZ= 4.3354 YZ= 21.1189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5578 YYY= 78.9426 ZZZ= 27.7686 XYY= 16.8210 XXY= 4.7072 XXZ= -2.0784 XZZ= 6.9892 YZZ= 27.9645 YYZ= -61.1295 XYZ= -9.3718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7331.6825 YYYY= -4213.2420 ZZZZ= -3032.9499 XXXY= -19.0611 XXXZ= 11.6436 YYYX= -60.0397 YYYZ= 176.1617 ZZZX= 26.0765 ZZZY= 104.8691 XXYY= -1864.9826 XXZZ= -1705.9621 YYZZ= -1285.9669 XXYZ= 18.2274 YYXZ= 30.5739 ZZXY= -21.4848 N-N= 3.931912223096D+03 E-N=-1.221520756307D+04 KE= 1.797015132415D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 18 17:16:11 2017, MaxMem= 2097152000 cpu: 13.0 (Enter /global/apps/Gaussian/09.d01/l9999.exe) 1\1\GINC-C39-2\SP\RM06\GenECP\C20H46Fe1N2O2P2\ROOT\18-Oct-2017\0\\#p t emperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M06/g enecp scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H R B3LYP D3 sin glet\\0,1\Fe,0,0.036812,-0.101974,-0.120642\H,0,0.065832,1.373343,0.12 9077\P,0,2.23302,0.236197,0.179243\P,0,-2.151871,0.357889,0.087111\O,0 ,0.127566,0.485829,-2.943699\O,0,-0.499644,-2.947887,1.957602\N,0,-0.0 07117,-0.322086,1.956599\H,0,-0.125611,-1.374226,2.0215\N,0,-0.102739, -2.369128,-0.348941\C,0,0.090094,0.222255,-1.802605\C,0,2.475091,-0.24 7896,1.94841\H,0,2.680043,-1.328061,1.951015\H,0,3.340007,0.249554,2.4 08301\C,0,1.202298,0.057936,2.711399\H,0,1.204131,-0.456259,3.686849\H ,0,1.14332,1.13487,2.920691\C,0,-1.180137,0.252335,2.64078\H,0,-1.0203 83,1.334917,2.744194\H,0,-1.252592,-0.163604,3.660043\C,0,-2.454024,-0 .02327,1.871603\H,0,-3.30311,0.53513,2.286926\H,0,-2.699849,-1.093156, 1.925283\C,0,2.81708,2.012816,0.083725\H,0,3.906883,1.962468,0.222225\ C,0,2.260152,2.911204,1.180636\H,0,2.639156,3.932556,1.038069\H,0,2.56 2086,2.593265,2.185448\H,0,1.162903,2.960501,1.146251\C,0,2.520446,2.6 15252,-1.284473\H,0,1.437901,2.722727,-1.435715\H,0,2.913423,2.016983, -2.114861\H,0,2.966207,3.61637,-1.358455\C,0,3.621629,-0.715213,-0.656 281\H,0,3.482314,-1.723677,-0.242376\C,0,3.476025,-0.804681,-2.170856\ H,0,3.676193,0.158591,-2.657571\H,0,2.476077,-1.130541,-2.481595\H,0,4 .201031,-1.52508,-2.573882\C,0,5.025876,-0.257262,-0.277566\H,0,5.7578 38,-1.000124,-0.622959\H,0,5.161023,-0.144067,0.805512\H,0,5.287963,0. 695232,-0.757158\C,0,-2.664792,2.148602,-0.140432\H,0,-3.763222,2.1203 62,-0.215996\C,0,-2.301216,3.044503,1.037356\H,0,-1.212801,3.093613,1. 180424\H,0,-2.760374,2.724852,1.979793\H,0,-2.647959,4.067281,0.836136 \C,0,-2.103063,2.750537,-1.424485\H,0,-2.543194,3.74344,-1.589489\H,0, -2.305055,2.146562,-2.315325\H,0,-1.014979,2.880201,-1.348795\C,0,-3.5 52254,-0.558783,-0.758144\H,0,-3.260553,-1.614258,-0.65605\C,0,-4.9056 ,-0.3895,-0.076167\H,0,-5.237173,0.657588,-0.061062\H,0,-4.905178,-0.7 59971,0.955149\H,0,-5.667145,-0.959009,-0.626677\C,0,-3.649209,-0.2302 05,-2.243925\H,0,-4.332658,-0.93503,-2.736096\H,0,-2.681693,-0.292527, -2.758599\H,0,-4.055163,0.777338,-2.405871\C,0,-0.977502,-3.048089,0.7 30406\C,0,-0.682954,-2.691635,-1.654673\H,0,-1.067476,-4.109479,0.3604 67\H,0,-1.985233,-2.589794,0.560838\H,0,-0.78126,-3.785252,-1.781836\H ,0,-1.676337,-2.246025,-1.762379\H,0,-0.046966,-2.31634,-2.464098\C,0, 1.195003,-3.044542,-0.288169\H,0,1.837649,-2.706049,-1.10649\H,0,1.674 737,-2.857945,0.675855\H,0,1.062862,-4.138474,-0.389394\\Version=EM64L -G09RevD.01\State=1-A\HF=-1855.5341293\RMSD=3.141e-09\Dipole=0.5712215 ,2.5082944,-0.1198045\Quadrupole=22.1092031,-12.9322317,-9.1769714,-4. 1729371,3.2233009,15.7013536\PG=C01 [X(C20H46Fe1N2O2P2)]\\@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 8 hours 12 minutes 31.5 seconds. File lengths (MBytes): RWF= 748 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 17:16:12 2017.