Entering Gaussian System, Link 0=g09 Input=NH3.inp Output=NH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39994.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39995. 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: ES64L-G09RevD.01 24-Apr-2013 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 26 00:02:09 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N X 1 1. H 1 RNH 2 XNH H 1 RNH 2 XNH 3 120. 0 H 1 RNH 2 XNH 3 240. 0 Variables: RNH 1.01719 XNH 113.26167 NAtoms= 4 NQM= 4 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 IAtWgt= 14 1 1 1 AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.934507 0.000000 -0.401722 3 1 0 -0.467254 -0.809307 -0.401722 4 1 0 -0.467254 0.809307 -0.401722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017194 0.000000 3 H 1.017194 1.618614 0.000000 4 H 1.017194 1.618614 1.618614 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.120516 2 1 0 0.000000 0.934507 -0.281205 3 1 0 0.809307 -0.467254 -0.281205 4 1 0 -0.809307 -0.467254 -0.281205 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 Leave Link 202 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 37 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 0.9046000000D+04 0.7017087426D-03 0.1357000000D+04 0.5402998803D-02 0.3093000000D+03 0.2747295103D-01 0.8773000000D+02 0.1035145797D+00 0.2856000000D+02 0.2795865786D+00 0.1021000000D+02 0.4513172405D+00 0.3838000000D+01 0.2806268749D+00 Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 0.9046000000D+04 0.7774467966D-05 0.3093000000D+03 0.3007420716D-03 0.8773000000D+02 -0.2800165487D-02 0.2856000000D+02 -0.9897085049D-02 0.1021000000D+02 -0.1143311135D+00 0.3838000000D+01 -0.1181623826D+00 0.7466000000D+00 0.1097868854D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.227743117972 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.227743117972 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.227743117972 0.8170000000D+00 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.765963069361 -0.531400608601 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.765963069361 -0.531400608601 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.765963069361 -0.531400608601 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 20 - 20 1.529368880212 -0.882981534680 -0.531400608601 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 11 S 1 bf 21 - 21 1.529368880212 -0.882981534680 -0.531400608601 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 12 P 1 bf 22 - 24 1.529368880212 -0.882981534680 -0.531400608601 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 25 - 25 -1.529368880212 -0.882981534680 -0.531400608601 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 14 S 1 bf 26 - 26 -1.529368880212 -0.882981534680 -0.531400608601 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 27 - 29 -1.529368880212 -0.882981534680 -0.531400608601 0.7270000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 19 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9056721986 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 29 RedAO= T EigKep= 3.56D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 Leave Link 302 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -56.3194241386504 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=954123. IVT= 21770 IEndB= 21770 NGot= 33554432 MDV= 33434916 LenX= 33434916 LenY= 33433575 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -56.0952852646354 DIIS: error= 6.97D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.0952852646354 IErMin= 1 ErrMin= 6.97D-02 ErrMax= 6.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01 IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.497 Goal= None Shift= 0.000 GapD= 0.497 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.10D-02 MaxDP=1.34D-01 OVMax= 1.34D-01 Cycle 2 Pass 1 IDiag 1: E= -56.1691452403271 Delta-E= -0.073859975692 Rises=F Damp=F DIIS: error= 3.49D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -56.1691452403271 IErMin= 2 ErrMin= 3.49D-02 ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-02 BMatP= 1.26D-01 IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01 Coeff-Com: 0.323D+00 0.677D+00 Coeff-En: 0.348D-02 0.997D+00 Coeff: 0.211D+00 0.789D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=4.60D-03 MaxDP=5.44D-02 DE=-7.39D-02 OVMax= 5.19D-02 Cycle 3 Pass 1 IDiag 1: E= -56.1943502669828 Delta-E= -0.025205026656 Rises=F Damp=F DIIS: error= 7.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -56.1943502669828 IErMin= 3 ErrMin= 7.78D-03 ErrMax= 7.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 3.24D-02 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.78D-02 Coeff-Com: -0.380D-01 0.114D+00 0.924D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.351D-01 0.105D+00 0.930D+00 Gap= 0.607 Goal= None Shift= 0.000 RMSDP=8.26D-04 MaxDP=8.84D-03 DE=-2.52D-02 OVMax= 1.05D-02 Cycle 4 Pass 1 IDiag 1: E= -56.1954945160821 Delta-E= -0.001144249099 Rises=F Damp=F DIIS: error= 6.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -56.1954945160821 IErMin= 4 ErrMin= 6.97D-04 ErrMax= 6.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03 Coeff-Com: 0.945D-02-0.552D-01-0.297D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.939D-02-0.548D-01-0.295D+00 0.134D+01 Gap= 0.608 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=1.53D-03 DE=-1.14D-03 OVMax= 2.20D-03 Cycle 5 Pass 1 IDiag 1: E= -56.1955073799041 Delta-E= -0.000012863822 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -56.1955073799041 IErMin= 5 ErrMin= 8.38D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 7.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01 Coeff: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=3.24D-04 DE=-1.29D-05 OVMax= 5.11D-04 Cycle 6 Pass 1 IDiag 1: E= -56.1955077423740 Delta-E= -0.000000362470 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -56.1955077423740 IErMin= 6 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01 Coeff: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=9.60D-05 DE=-3.62D-07 OVMax= 1.44D-04 Cycle 7 Pass 1 IDiag 1: E= -56.1955077662474 Delta-E= -0.000000023873 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -56.1955077662474 IErMin= 7 ErrMin= 5.41D-06 ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00 Coeff-Com: 0.152D+01 Coeff: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00 Coeff: 0.152D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=2.75D-05 DE=-2.39D-08 OVMax= 4.75D-05 Cycle 8 Pass 1 IDiag 1: E= -56.1955077684592 Delta-E= -0.000000002212 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -56.1955077684592 IErMin= 8 ErrMin= 5.68D-07 ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01 Coeff-Com: -0.393D+00 0.130D+01 Coeff: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01 Coeff: -0.393D+00 0.130D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=2.79D-06 DE=-2.21D-09 OVMax= 4.18D-06 Cycle 9 Pass 1 IDiag 1: E= -56.1955077684858 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -56.1955077684858 IErMin= 9 ErrMin= 7.90D-08 ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01 Coeff-Com: 0.703D-01-0.317D+00 0.126D+01 Coeff: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01 Coeff: 0.703D-01-0.317D+00 0.126D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=2.12D-07 DE=-2.67D-11 OVMax= 2.38D-07 Cycle 10 Pass 1 IDiag 1: E= -56.1955077684862 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.07D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -56.1955077684862 IErMin=10 ErrMin= 8.07D-09 ErrMax= 8.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03 Coeff-Com: -0.740D-02 0.403D-01-0.217D+00 0.118D+01 Coeff: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03 Coeff: -0.740D-02 0.403D-01-0.217D+00 0.118D+01 Gap= 0.609 Goal= None Shift= 0.000 RMSDP=2.18D-09 MaxDP=1.76D-08 DE=-3.13D-13 OVMax= 1.72D-08 SCF Done: E(ROHF) = -56.1955077685 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.609190403674D+01 PE=-1.556546669030D+02 EE= 3.146158289915D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.00D-04 Largest core mixing into a valence orbital is 2.96D-05 Largest valence mixing into a core orbital is 1.00D-04 Largest core mixing into a valence orbital is 2.96D-05 Range of M.O.s used for correlation: 2 29 NBasis= 29 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 Singles contribution to E2= -0.1008067408D-16 Leave Link 801 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33372039 LASXX= 19092 LTotXX= 19092 LenRXX= 40978 LTotAB= 21886 MaxLAS= 41440 LenRXY= 0 NonZer= 60070 LenScr= 720896 LnRSAI= 41440 LnScr1= 720896 LExtra= 0 Total= 1524210 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 4 LenV= 33372039 LASXX= 19092 LTotXX= 19092 LenRXX= 35232 LTotAB= 16140 MaxLAS= 41440 LenRXY= 0 NonZer= 54324 LenScr= 720896 LnRSAI= 41440 LnScr1= 720896 LExtra= 0 Total= 1518464 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6354248500D-02 E2= -0.2125713393D-01 alpha-beta T2 = 0.4264418927D-01 E2= -0.1443100292D+00 beta-beta T2 = 0.6354248500D-02 E2= -0.2125713393D-01 ANorm= 0.1027303600D+01 E2 = -0.1868242970D+00 EUMP2 = -0.56382332065519D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.56195507768D+02 E(PMP2)= -0.56382332066D+02 Leave Link 804 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=919073. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.16155411D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0998754D-02 conv= 1.00D-05. RLE energy= -0.1843709245 E3= -0.13669392D-01 EROMP3= -0.56396001457D+02 E4(SDQ)= -0.22162926D-02 ROMP4(SDQ)= -0.56398217750D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.18433828 E(Corr)= -56.379846047 NORM(A)= 0.10265502D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6980822D-01 conv= 1.00D-05. RLE energy= -0.1860245114 DE(Corr)= -0.19774790 E(CORR)= -56.393255664 Delta=-1.34D-02 NORM(A)= 0.10270123D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5473465D-01 conv= 1.00D-05. RLE energy= -0.2049095862 DE(Corr)= -0.19821753 E(CORR)= -56.393725294 Delta=-4.70D-04 NORM(A)= 0.10341089D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5266873D-02 conv= 1.00D-05. RLE energy= -0.2035926041 DE(Corr)= -0.20343520 E(CORR)= -56.398942973 Delta=-5.22D-03 NORM(A)= 0.10337256D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.7447763D-03 conv= 1.00D-05. RLE energy= -0.2026511379 DE(Corr)= -0.20323044 E(CORR)= -56.398738211 Delta= 2.05D-04 NORM(A)= 0.10333266D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.1871902D-03 conv= 1.00D-05. RLE energy= -0.2030998579 DE(Corr)= -0.20297035 E(CORR)= -56.398478118 Delta= 2.60D-04 NORM(A)= 0.10335337D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0936642D-04 conv= 1.00D-05. RLE energy= -0.2030994319 DE(Corr)= -0.20310027 E(CORR)= -56.398608037 Delta=-1.30D-04 NORM(A)= 0.10335342D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.3719677D-05 conv= 1.00D-05. RLE energy= -0.2030996174 DE(Corr)= -0.20309912 E(CORR)= -56.398606885 Delta= 1.15D-06 NORM(A)= 0.10335353D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.2387164D-05 conv= 1.00D-05. RLE energy= -0.2030995550 DE(Corr)= -0.20309962 E(CORR)= -56.398607391 Delta=-5.06D-07 NORM(A)= 0.10335353D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.6891484D-06 conv= 1.00D-05. RLE energy= -0.2030995503 DE(Corr)= -0.20309954 E(CORR)= -56.398607313 Delta= 7.74D-08 NORM(A)= 0.10335353D+01 CI/CC converged in 10 iterations to DelEn= 7.74D-08 Conv= 1.00D-07 ErrA1= 5.69D-06 Conv= 1.00D-05 Largest amplitude= 4.73D-02 Time for triples= 5.71 seconds. T4(CCSD)= -0.39378465D-02 T5(CCSD)= 0.82346331D-04 CCSD(T)= -0.56402462813D+02 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 7.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283 Alpha virt. eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664 Alpha virt. eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166 Alpha virt. eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639 Alpha virt. eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974 Alpha virt. eigenvalues -- 2.81974 2.93991 3.31442 3.31442 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283 1 1 N 1S 0.99719 -0.19469 0.00000 0.00000 -0.06466 2 2S 0.01641 0.40350 0.00000 0.00000 0.14573 3 3S -0.00346 0.28150 0.00000 0.00000 0.30678 4 4PX 0.00000 0.00000 0.44889 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.44889 0.00000 6 4PZ -0.00207 -0.07420 0.00000 0.00000 0.53995 7 5PX 0.00000 0.00000 0.21544 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.21544 0.00000 9 5PZ 0.00063 0.00908 0.00000 0.00000 0.45720 10 6D 0 -0.00017 0.00122 0.00000 0.00000 -0.02016 11 6D+1 0.00000 0.00000 -0.02626 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 -0.02626 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.01548 0.00000 14 6D-2 0.00000 0.00000 -0.01548 0.00000 0.00000 15 2 H 1S -0.00035 0.19648 0.00000 0.37214 -0.09779 16 2S 0.00049 0.01954 0.00000 0.13781 -0.03490 17 3PX 0.00000 0.00000 0.01975 0.00000 0.00000 18 3PY 0.00074 -0.03527 0.00000 -0.02582 0.01345 19 3PZ -0.00033 0.00809 0.00000 0.01596 0.01783 20 3 H 1S -0.00035 0.19648 0.32229 -0.18607 -0.09779 21 2S 0.00049 0.01954 0.11935 -0.06891 -0.03490 22 3PX 0.00064 -0.03055 -0.01443 0.01974 0.01165 23 3PY -0.00037 0.01764 0.01974 0.00836 -0.00672 24 3PZ -0.00033 0.00809 0.01382 -0.00798 0.01783 25 4 H 1S -0.00035 0.19648 -0.32229 -0.18607 -0.09779 26 2S 0.00049 0.01954 -0.11935 -0.06891 -0.03490 27 3PX -0.00064 0.03055 -0.01443 -0.01974 -0.01165 28 3PY -0.00037 0.01764 -0.01974 0.00836 -0.00672 29 3PZ -0.00033 0.00809 -0.01382 -0.00798 0.01783 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664 1 1 N 1S -0.10471 0.00000 0.00000 0.00000 0.00000 2 2S 0.07574 0.00000 0.00000 0.00000 0.00000 3 3S 1.46248 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.29398 0.00000 -0.10541 0.00000 5 4PY 0.00000 0.00000 -0.29398 0.00000 -0.10541 6 4PZ -0.14385 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.89524 0.00000 -0.66040 0.00000 8 5PY 0.00000 0.00000 -0.89524 0.00000 -0.66040 9 5PZ -0.34034 0.00000 0.00000 0.00000 0.00000 10 6D 0 -0.00558 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.03003 0.00000 -0.08605 0.00000 12 6D-1 0.00000 0.00000 0.03003 0.00000 -0.08605 13 6D+2 0.00000 0.00000 0.01679 0.00000 -0.11956 14 6D-2 0.00000 0.01679 0.00000 -0.11956 0.00000 15 2 H 1S -0.04430 0.00000 0.02725 0.00000 1.01255 16 2S -0.73561 0.00000 1.78803 0.00000 -0.56322 17 3PX 0.00000 0.00573 0.00000 -0.10792 0.00000 18 3PY 0.02084 0.00000 -0.03549 0.00000 0.09625 19 3PZ -0.00804 0.00000 0.01432 0.00000 -0.07046 20 3 H 1S -0.04430 0.02360 -0.01362 0.87689 -0.50627 21 2S -0.73561 1.54848 -0.89401 -0.48777 0.28161 22 3PX 0.01804 -0.02518 0.01785 0.04521 -0.08841 23 3PY -0.01042 0.01785 -0.00458 -0.08841 -0.05688 24 3PZ -0.00804 0.01240 -0.00716 -0.06102 0.03523 25 4 H 1S -0.04430 -0.02360 -0.01362 -0.87689 -0.50627 26 2S -0.73561 -1.54848 -0.89401 0.48777 0.28161 27 3PX -0.01804 -0.02518 -0.01785 0.04521 0.08841 28 3PY -0.01042 -0.01785 -0.00458 0.08841 -0.05688 29 3PZ -0.00804 -0.01240 -0.00716 0.06102 0.03523 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166 1 1 N 1S 0.06124 0.06030 0.00000 0.00000 0.00000 2 2S -0.41522 -0.27936 0.00000 0.00000 0.00000 3 3S 0.70837 -0.38485 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.83748 0.00000 5 4PY 0.00000 0.00000 -0.83748 0.00000 0.04380 6 4PZ 0.40683 -0.84899 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 1.79104 0.00000 8 5PY 0.00000 0.00000 1.79104 0.00000 0.31231 9 5PZ -0.34091 1.19692 0.00000 0.00000 0.00000 10 6D 0 -0.12778 -0.04122 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.09461 0.00000 12 6D-1 0.00000 0.00000 -0.09461 0.00000 0.21165 13 6D+2 0.00000 0.00000 -0.11090 0.00000 -0.13801 14 6D-2 0.00000 0.00000 0.00000 -0.11090 0.00000 15 2 H 1S 0.52744 0.42426 -0.15240 0.00000 -0.16887 16 2S -0.45580 -0.00966 -1.22703 0.00000 -0.02473 17 3PX 0.00000 0.00000 0.00000 -0.04195 0.00000 18 3PY 0.26448 -0.01674 0.32951 0.00000 0.18337 19 3PZ 0.00866 0.02889 -0.15300 0.00000 0.44725 20 3 H 1S 0.52744 0.42426 0.07620 -0.13198 0.08443 21 2S -0.45580 -0.00966 0.61352 -1.06264 0.01237 22 3PX 0.22904 -0.01450 -0.16085 0.23665 -0.28584 23 3PY -0.13224 0.00837 0.05091 -0.16085 -0.31172 24 3PZ 0.00866 0.02889 0.07650 -0.13250 -0.22363 25 4 H 1S 0.52744 0.42426 0.07620 0.13198 0.08443 26 2S -0.45580 -0.00966 0.61352 1.06264 0.01237 27 3PX -0.22904 0.01450 0.16085 0.23665 0.28584 28 3PY -0.13224 0.00837 0.05091 0.16085 -0.31172 29 3PZ 0.00866 0.02889 0.07650 0.13250 -0.22363 16 17 18 19 20 (E)--V (A1)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639 1 1 N 1S 0.00000 -0.00890 0.00000 -0.05139 0.00000 2 2S 0.00000 -1.32830 0.00000 -1.34901 0.00000 3 3S 0.00000 2.75855 0.00000 2.67723 0.00000 4 4PX -0.04380 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01879 6 4PZ 0.00000 -0.02299 0.00000 -0.00005 0.00000 7 5PX -0.31231 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.96501 9 5PZ 0.00000 -0.15374 0.00000 -1.08927 0.00000 10 6D 0 0.00000 0.16592 0.00000 -0.28852 0.00000 11 6D+1 -0.21165 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.14027 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.03694 14 6D-2 0.13801 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.32158 0.00000 -0.72610 -0.41218 16 2S 0.00000 -0.41434 0.00000 -0.23666 -0.17992 17 3PX 0.47674 0.00000 0.62503 0.00000 0.00000 18 3PY 0.00000 0.05714 0.00000 0.09378 -0.32262 19 3PZ 0.00000 -0.33727 0.00000 0.42071 -0.63665 20 3 H 1S 0.14625 -0.32158 0.00000 -0.72610 0.20609 21 2S 0.02142 -0.41434 0.00000 -0.23666 0.08996 22 3PX -0.01834 0.04949 -0.31251 0.08122 -0.14038 23 3PY 0.28584 -0.02857 -0.54129 -0.04689 -0.56576 24 3PZ -0.38733 -0.33727 0.00000 0.42071 0.31832 25 4 H 1S -0.14625 -0.32158 0.00000 -0.72610 0.20609 26 2S -0.02142 -0.41434 0.00000 -0.23666 0.08996 27 3PX -0.01834 -0.04949 -0.31251 -0.08122 0.14038 28 3PY -0.28584 -0.02857 0.54129 -0.04689 -0.56576 29 3PZ 0.38733 -0.33727 0.00000 0.42071 0.31832 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974 1 1 N 1S 0.00000 0.00000 0.00000 -0.05097 0.00000 2 2S 0.00000 0.00000 0.00000 0.36915 0.00000 3 3S 0.00000 0.00000 0.00000 1.35063 0.00000 4 4PX 0.01879 0.73171 0.00000 0.00000 -0.01877 5 4PY 0.00000 0.00000 0.73171 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.42419 0.00000 7 5PX 0.96501 -0.07542 0.00000 0.00000 0.47848 8 5PY 0.00000 0.00000 -0.07542 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 -0.77468 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.71007 0.00000 11 6D+1 0.14027 0.26123 0.00000 0.00000 -0.83255 12 6D-1 0.00000 0.00000 0.26123 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.29837 0.00000 0.00000 14 6D-2 -0.03694 0.29837 0.00000 0.00000 0.84685 15 2 H 1S 0.00000 0.00000 -0.00047 -0.51147 0.00000 16 2S 0.00000 0.00000 -0.34225 -0.18855 0.00000 17 3PX -0.64680 -0.05269 0.00000 0.00000 -0.66740 18 3PY 0.00000 0.00000 0.76737 0.66113 0.00000 19 3PZ 0.00000 0.00000 -0.38089 0.27958 0.00000 20 3 H 1S -0.35696 -0.00040 0.00023 -0.51147 -0.12282 21 2S -0.15582 -0.29640 0.17113 -0.18855 -0.10075 22 3PX -0.40366 0.56236 -0.35509 0.57256 -0.08478 23 3PY -0.14038 -0.35509 0.15233 -0.33056 -0.33637 24 3PZ -0.55135 -0.32986 0.19044 0.27958 0.28816 25 4 H 1S 0.35696 0.00040 0.00023 -0.51147 0.12282 26 2S 0.15582 0.29640 0.17113 -0.18855 0.10075 27 3PX -0.40366 0.56236 0.35509 -0.57256 -0.08478 28 3PY 0.14038 0.35509 0.15233 -0.33056 0.33637 29 3PZ 0.55135 0.32986 0.19044 0.27958 -0.28816 26 27 28 29 (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 2.81974 2.93991 3.31442 3.31442 1 1 N 1S 0.00000 -0.07739 0.00000 0.00000 2 2S 0.00000 0.62203 0.00000 0.00000 3 3S 0.00000 2.15185 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.85930 5 4PY -0.01877 0.00000 -0.85930 0.00000 6 4PZ 0.00000 -0.55263 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -1.26242 8 5PY 0.47848 0.00000 -1.26242 0.00000 9 5PZ 0.00000 -0.36732 0.00000 0.00000 10 6D 0 0.00000 -0.91405 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 1.00800 12 6D-1 -0.83255 0.00000 1.00800 0.00000 13 6D+2 0.84685 0.00000 1.09002 0.00000 14 6D-2 0.00000 0.00000 0.00000 1.09002 15 2 H 1S -0.14182 -0.90024 1.52167 0.00000 16 2S -0.11634 -0.24932 0.49803 0.00000 17 3PX 0.00000 0.00000 0.00000 0.04618 18 3PY 0.10942 0.67464 -1.06003 0.00000 19 3PZ 0.33273 -0.51009 0.44902 0.00000 20 3 H 1S 0.07091 -0.90024 -0.76083 1.31780 21 2S 0.05817 -0.24932 -0.24902 0.43131 22 3PX -0.33637 0.58426 0.47900 -0.78348 23 3PY -0.47319 -0.33732 -0.23037 0.47900 24 3PZ -0.16637 -0.51009 -0.22451 0.38886 25 4 H 1S 0.07091 -0.90024 -0.76083 -1.31780 26 2S 0.05817 -0.24932 -0.24902 -0.43131 27 3PX 0.33637 -0.58426 -0.47900 -0.78348 28 3PY -0.47319 -0.33732 -0.23037 -0.47900 29 3PZ -0.16637 -0.51009 -0.22451 -0.38886 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03647 2 2S -0.07161 0.18432 3 3S -0.07809 0.15824 0.17337 4 4PX 0.00000 0.00000 0.00000 0.20150 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150 6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671 9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000 10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695 14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000 15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705 16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186 17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000 18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159 19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717 20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353 21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093 22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886 23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375 24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358 25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353 26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093 27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886 28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375 29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358 6 7 8 9 10 6 4PZ 0.29706 7 5PX 0.00000 0.04641 8 5PY 0.00000 0.00000 0.04641 9 5PZ 0.24619 0.00000 0.00000 0.20912 10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041 11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000 14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000 15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221 16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073 17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000 18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031 19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035 20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221 21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073 22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027 23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016 24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035 25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221 26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073 27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027 28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016 29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035 11 12 13 14 15 11 6D+1 0.00069 12 6D-1 0.00000 0.00069 13 6D+2 0.00000 0.00041 0.00024 14 6D-2 0.00041 0.00000 0.00000 0.00024 15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666 16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854 17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000 18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786 19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579 20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108 21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839 22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020 23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723 24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312 25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108 26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839 27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020 28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723 29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312 16 17 18 19 20 16 2S 0.02059 17 3PX 0.00000 0.00039 18 3PY -0.00472 0.00000 0.00209 19 3PZ 0.00174 0.00000 -0.00046 0.00064 20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666 21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854 22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546 23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893 24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579 25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108 26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839 27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616 28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379 29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312 21 22 23 24 25 21 2S 0.02059 22 3PX -0.00408 0.00167 23 3PY 0.00236 -0.00074 0.00082 24 3PZ 0.00174 -0.00040 0.00023 0.00064 25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666 26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854 27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546 28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893 29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579 26 27 28 29 26 2S 0.02059 27 3PX 0.00408 0.00167 28 3PY 0.00236 0.00074 0.00082 29 3PZ 0.00174 0.00040 0.00023 0.00064 Beta Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03647 2 2S -0.07161 0.18432 3 3S -0.07809 0.15824 0.17337 4 4PX 0.00000 0.00000 0.00000 0.20150 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150 6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671 9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000 10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695 14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000 15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705 16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186 17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000 18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159 19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717 20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353 21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093 22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886 23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375 24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358 25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353 26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093 27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886 28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375 29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358 6 7 8 9 10 6 4PZ 0.29706 7 5PX 0.00000 0.04641 8 5PY 0.00000 0.00000 0.04641 9 5PZ 0.24619 0.00000 0.00000 0.20912 10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041 11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000 14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000 15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221 16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073 17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000 18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031 19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035 20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221 21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073 22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027 23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016 24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035 25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221 26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073 27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027 28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016 29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035 11 12 13 14 15 11 6D+1 0.00069 12 6D-1 0.00000 0.00069 13 6D+2 0.00000 0.00041 0.00024 14 6D-2 0.00041 0.00000 0.00000 0.00024 15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666 16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854 17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000 18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786 19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579 20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108 21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839 22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020 23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723 24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312 25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108 26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839 27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020 28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723 29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312 16 17 18 19 20 16 2S 0.02059 17 3PX 0.00000 0.00039 18 3PY -0.00472 0.00000 0.00209 19 3PZ 0.00174 0.00000 -0.00046 0.00064 20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666 21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854 22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546 23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893 24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579 25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108 26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839 27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616 28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379 29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312 21 22 23 24 25 21 2S 0.02059 22 3PX -0.00408 0.00167 23 3PY 0.00236 -0.00074 0.00082 24 3PZ 0.00174 -0.00040 0.00023 0.00064 25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666 26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854 27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546 28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893 29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579 26 27 28 29 26 2S 0.02059 27 3PX 0.00408 0.00167 28 3PY 0.00236 0.00074 0.00082 29 3PZ 0.00174 0.00040 0.00023 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07294 2 2S -0.03100 0.36864 3 3S -0.02838 0.25167 0.34674 4 4PX 0.00000 0.00000 0.00000 0.40300 5 4PY 0.00000 0.00000 0.00000 0.00000 0.40300 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.10099 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10099 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00332 0.04136 0.02455 0.00000 0.10054 16 2S -0.00016 0.00229 -0.00726 0.00000 0.01632 17 3PX 0.00000 0.00000 0.00000 0.00366 0.00000 18 3PY -0.00128 0.00982 0.00343 0.00000 0.00720 19 3PZ -0.00025 0.00202 0.00197 0.00000 0.00318 20 3 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514 21 2S -0.00016 0.00229 -0.00726 0.01224 0.00408 22 3PX -0.00096 0.00736 0.00257 0.00235 0.00397 23 3PY -0.00032 0.00245 0.00086 0.00397 0.00058 24 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080 25 4 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514 26 2S -0.00016 0.00229 -0.00726 0.01224 0.00408 27 3PX -0.00096 0.00736 0.00257 0.00235 0.00397 28 3PY -0.00032 0.00245 0.00086 0.00397 0.00058 29 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080 6 7 8 9 10 6 4PZ 0.59412 7 5PX 0.00000 0.09283 8 5PY 0.00000 0.00000 0.09283 9 5PZ 0.25710 0.00000 0.00000 0.41823 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00082 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.01743 0.00000 0.08971 0.02065 -0.00037 16 2S 0.00230 0.00000 0.02470 0.00564 -0.00002 17 3PX 0.00000 0.00299 0.00000 0.00000 0.00000 18 3PY 0.00439 0.00000 0.00019 0.00184 0.00003 19 3PZ 0.00200 0.00000 0.00109 0.00465 0.00017 20 3 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037 21 2S 0.00230 0.01853 0.00618 0.00564 -0.00002 22 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002 23 3PY 0.00110 0.00135 0.00093 0.00046 0.00001 24 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017 25 4 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037 26 2S 0.00230 0.01853 0.00618 0.00564 -0.00002 27 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002 28 3PY 0.00110 0.00135 0.00093 0.00046 0.00001 29 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017 11 12 13 14 15 11 6D+1 0.00138 12 6D-1 0.00000 0.00138 13 6D+2 0.00000 0.00000 0.00048 14 6D-2 0.00000 0.00000 0.00000 0.00048 15 2 H 1S 0.00000 0.00387 0.00265 0.00000 0.37332 16 2S 0.00000 0.00020 0.00014 0.00000 0.08018 17 3PX 0.00016 0.00000 0.00000 -0.00022 0.00000 18 3PY 0.00000 0.00029 0.00006 0.00000 0.00000 19 3PZ 0.00000 -0.00017 0.00009 0.00000 0.00000 20 3 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387 21 2S 0.00015 0.00005 0.00003 0.00010 -0.01009 22 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002 23 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153 24 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000 25 4 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387 26 2S 0.00015 0.00005 0.00003 0.00010 -0.01009 27 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002 28 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153 29 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000 16 17 18 19 20 16 2S 0.04119 17 3PX 0.00000 0.00078 18 3PY 0.00000 0.00000 0.00418 19 3PZ 0.00000 0.00000 0.00000 0.00128 20 3 H 1S -0.01009 0.00078 0.00073 0.00000 0.37332 21 2S -0.00892 0.00039 -0.00018 0.00000 0.08018 22 3PX -0.00028 0.00001 0.00014 0.00000 0.00000 23 3PY 0.00050 0.00008 0.00025 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 25 4 H 1S -0.01009 0.00078 0.00073 0.00000 -0.00387 26 2S -0.00892 0.00039 -0.00018 0.00000 -0.01009 27 3PX -0.00028 0.00001 0.00014 0.00000 0.00150 28 3PY 0.00050 0.00008 0.00025 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 21 22 23 24 25 21 2S 0.04119 22 3PX 0.00000 0.00333 23 3PY 0.00000 0.00000 0.00163 24 3PZ 0.00000 0.00000 0.00000 0.00128 25 4 H 1S -0.01009 0.00150 0.00000 0.00000 0.37332 26 2S -0.00892 0.00021 0.00000 0.00000 0.08018 27 3PX 0.00021 0.00048 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 26 27 28 29 26 2S 0.04119 27 3PX 0.00000 0.00333 28 3PY 0.00000 0.00000 0.00163 29 3PZ 0.00000 0.00000 0.00000 0.00128 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99854 0.99927 0.99927 0.00000 2 2S 0.75577 0.37788 0.37788 0.00000 3 3S 0.63809 0.31905 0.31905 0.00000 4 4PX 0.70036 0.35018 0.35018 0.00000 5 4PY 0.70036 0.35018 0.35018 0.00000 6 4PZ 0.92959 0.46479 0.46479 0.00000 7 5PX 0.37183 0.18591 0.18591 0.00000 8 5PY 0.37183 0.18591 0.18591 0.00000 9 5PZ 0.77370 0.38685 0.38685 0.00000 10 6D 0 0.00027 0.00013 0.00013 0.00000 11 6D+1 0.00792 0.00396 0.00396 0.00000 12 6D-1 0.00792 0.00396 0.00396 0.00000 13 6D+2 0.00456 0.00228 0.00228 0.00000 14 6D-2 0.00456 0.00228 0.00228 0.00000 15 2 H 1S 0.72566 0.36283 0.36283 0.00000 16 2S 0.12792 0.06396 0.06396 0.00000 17 3PX 0.00988 0.00494 0.00494 0.00000 18 3PY 0.03205 0.01602 0.01602 0.00000 19 3PZ 0.01607 0.00803 0.00803 0.00000 20 3 H 1S 0.72566 0.36283 0.36283 0.00000 21 2S 0.12792 0.06396 0.06396 0.00000 22 3PX 0.02650 0.01325 0.01325 0.00000 23 3PY 0.01542 0.00771 0.00771 0.00000 24 3PZ 0.01607 0.00803 0.00803 0.00000 25 4 H 1S 0.72566 0.36283 0.36283 0.00000 26 2S 0.12792 0.06396 0.06396 0.00000 27 3PX 0.02650 0.01325 0.01325 0.00000 28 3PY 0.01542 0.00771 0.00771 0.00000 29 3PZ 0.01607 0.00803 0.00803 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.099632 0.388547 0.388547 0.388547 2 H 0.388547 0.581108 -0.029040 -0.029040 3 H 0.388547 -0.029040 0.581108 -0.029040 4 H 0.388547 -0.029040 -0.029040 0.581108 Atomic-Atomic Spin Densities. 1 2 3 4 1 N 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.265275 0.000000 2 H 0.088425 0.000000 3 H 0.088425 0.000000 4 H 0.088425 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 0.000000 Electronic spatial extent (au): = 26.0301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7535 Tot= 1.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1128 YY= -6.1128 ZZ= -8.5739 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8204 YY= 0.8204 ZZ= -1.6407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7872 ZZZ= -1.4793 XYY= 0.0000 XXY= -0.7872 XXZ= -0.8336 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8336 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4137 YYYY= -9.4137 ZZZZ= -9.2217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3500 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1379 XXZZ= -3.1392 YYZZ= -3.1392 XXYZ= 0.3500 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190567219859D+01 E-N=-1.556546670689D+02 KE= 5.609190403674D+01 Symmetry A' KE= 5.354500631609D+01 Symmetry A" KE= 2.546897720651D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.539127 22.124772 2 (A1)--O -1.131988 1.780743 3 (E)--O -0.612927 1.273449 4 (E)--O -0.612927 1.273449 5 (A1)--O -0.422830 1.593539 6 (A1)--V 0.185855 0.689569 7 (E)--V 0.269854 0.680184 8 (E)--V 0.269854 0.680184 9 (E)--V 0.726638 1.511419 10 (E)--V 0.726638 1.511419 11 (A1)--V 0.884947 2.210155 12 (A1)--V 0.998856 2.660714 13 (E)--V 1.073018 2.569840 14 (E)--V 1.073018 2.569840 15 (E)--V 1.311660 1.820199 16 (E)--V 1.311660 1.820199 17 (A1)--V 1.382606 2.300665 18 (A2)--V 1.768490 2.146093 19 (A1)--V 1.922035 2.705899 20 (E)--V 1.956386 2.332418 21 (E)--V 1.956386 2.332418 22 (E)--V 2.296043 3.457276 23 (E)--V 2.296043 3.457276 24 (A1)--V 2.574855 3.633245 25 (E)--V 2.819739 3.547333 26 (E)--V 2.819739 3.547333 27 (A1)--V 2.939908 4.447076 28 (E)--V 3.314420 4.912561 29 (E)--V 3.314420 4.912561 Total kinetic energy from orbitals= 5.609190403674D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3N1\LOOS\26-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.0171943 3,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433 ,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.1 955078\MP2=-56.3823321\MP3=-56.3960015\PUHF=-56.1955078\PMP2-0=-56.382 3321\MP4SDQ=-56.3982177\CCSD=-56.3986073\CCSD(T)=-56.4024628\RMSD=2.17 7e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:02:29 2019.