Entering Gaussian System, Link 0=g09 Input=HCN.inp Output=HCN.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192745.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192746. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Wed Mar 27 03:28:56 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 AB X 1 1. 2 90. H 1 AH 3 90. 2 180. 0 Variables: AB 1.15174 AH 1.06659 NAtoms= 3 NQM= 3 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 IAtWgt= 12 14 1 AtmWgt= 12.0000000 14.0030740 1.0078250 NucSpn= 0 2 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 0.4037610 2.7928460 AtZNuc= 6.0000000 7.0000000 1.0000000 Leave Link 101 at Wed Mar 27 03:28:56 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.151742 3 1 0 0.000000 0.000000 -1.066588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.151742 0.000000 3 H 1.066588 2.218330 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.499686 2 7 0 0.000000 0.000000 0.652056 3 1 0 0.000000 0.000000 -1.566274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070 Leave Link 202 at Wed Mar 27 03:28:56 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 60 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -0.944269888159 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.944269888159 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -0.944269888159 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -0.944269888159 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -0.944269888159 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -0.944269888159 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -0.944269888159 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -0.944269888159 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -0.944269888159 0.7610000000D+00 0.1000000000D+01 Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.232206897508 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.232206897508 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.232206897508 0.1293000000D+01 0.1000000000D+01 Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.232206897508 0.1787000000D+00 0.1000000000D+01 Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.232206897508 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.232206897508 0.5550000000D+00 0.1000000000D+01 Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.232206897508 0.1725000000D+00 0.1000000000D+01 Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.232206897508 0.1654000000D+01 0.1000000000D+01 Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.232206897508 0.4690000000D+00 0.1000000000D+01 Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.232206897508 0.1093000000D+01 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 0.000000000000 -2.959828953603 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 0.000000000000 -2.959828953603 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.959828953603 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 0.000000000000 -2.959828953603 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 0.000000000000 -2.959828953603 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 0.000000000000 -2.959828953603 0.1057000000D+01 0.1000000000D+01 There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 121 primitive gaussians, 85 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9439169600 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 03:28:57 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. NBasis= 74 RedAO= T EigKep= 2.15D-03 NBF= 33 7 17 17 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 33 7 17 17 Leave Link 302 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -92.9663753117495 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.2 (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=5872009. IVT= 41441 IEndB= 41441 NGot= 33554432 MDV= 31505852 LenX= 31505852 LenY= 31498186 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -92.8310641320405 DIIS: error= 4.98D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -92.8310641320405 IErMin= 1 ErrMin= 4.98D-02 ErrMax= 4.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.586 Goal= None Shift= 0.000 GapD= 0.586 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.16D-03 MaxDP=3.91D-02 OVMax= 1.12D-01 Cycle 2 Pass 1 IDiag 1: E= -92.8928758801733 Delta-E= -0.061811748133 Rises=F Damp=F DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -92.8928758801733 IErMin= 2 ErrMin= 1.86D-02 ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.74D-01 IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 Coeff-Com: 0.160D+00 0.840D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D+00 0.870D+00 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=2.53D-02 DE=-6.18D-02 OVMax= 6.06D-02 Cycle 3 Pass 1 IDiag 1: E= -92.9028496364453 Delta-E= -0.009973756272 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -92.9028496364453 IErMin= 3 ErrMin= 1.10D-02 ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-03 BMatP= 1.99D-02 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: -0.141D-01 0.354D+00 0.660D+00 Coeff-En: 0.000D+00 0.193D+00 0.807D+00 Coeff: -0.125D-01 0.337D+00 0.676D+00 Gap= 0.640 Goal= None Shift= 0.000 RMSDP=4.86D-04 MaxDP=7.65D-03 DE=-9.97D-03 OVMax= 2.87D-02 Cycle 4 Pass 1 IDiag 1: E= -92.9080749526501 Delta-E= -0.005225316205 Rises=F Damp=F DIIS: error= 1.99D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -92.9080749526501 IErMin= 4 ErrMin= 1.99D-03 ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 6.72D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 Coeff-Com: -0.994D-02 0.460D-01 0.196D+00 0.768D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.974D-02 0.451D-01 0.192D+00 0.772D+00 Gap= 0.638 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=1.87D-03 DE=-5.23D-03 OVMax= 3.87D-03 Cycle 5 Pass 1 IDiag 1: E= -92.9082399765902 Delta-E= -0.000165023940 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -92.9082399765902 IErMin= 5 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.91D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.309D-02-0.261D-01-0.796D-01-0.200D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.309D-02-0.260D-01-0.794D-01-0.199D+00 0.130D+01 Gap= 0.638 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=1.56D-03 DE=-1.65D-04 OVMax= 1.29D-03 Cycle 6 Pass 1 IDiag 1: E= -92.9082450385465 Delta-E= -0.000005061956 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -92.9082450385465 IErMin= 6 ErrMin= 4.70D-05 ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-03 0.235D-02 0.963D-02 0.171D-01-0.213D+00 0.118D+01 Coeff: -0.255D-03 0.235D-02 0.963D-02 0.171D-01-0.213D+00 0.118D+01 Gap= 0.638 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.71D-04 DE=-5.06D-06 OVMax= 1.94D-04 Cycle 7 Pass 1 IDiag 1: E= -92.9082451313989 Delta-E= -0.000000092852 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -92.9082451313989 IErMin= 7 ErrMin= 6.26D-06 ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 5.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04-0.136D-03-0.105D-02-0.224D-02 0.370D-01-0.354D+00 Coeff-Com: 0.132D+01 Coeff: 0.164D-04-0.136D-03-0.105D-02-0.224D-02 0.370D-01-0.354D+00 Coeff: 0.132D+01 Gap= 0.638 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=3.70D-05 DE=-9.29D-08 OVMax= 2.53D-05 Cycle 8 Pass 1 IDiag 1: E= -92.9082451342396 Delta-E= -0.000000002841 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -92.9082451342396 IErMin= 8 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-05-0.583D-04-0.786D-05-0.400D-03-0.210D-02 0.663D-01 Coeff-Com: -0.405D+00 0.134D+01 Coeff: 0.421D-05-0.583D-04-0.786D-05-0.400D-03-0.210D-02 0.663D-01 Coeff: -0.405D+00 0.134D+01 Gap= 0.638 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.05D-06 DE=-2.84D-09 OVMax= 5.40D-06 Cycle 9 Pass 1 IDiag 1: E= -92.9082451343612 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -92.9082451343612 IErMin= 9 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 9.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-06 0.118D-04 0.199D-04 0.110D-03-0.253D-03-0.732D-02 Coeff-Com: 0.614D-01-0.337D+00 0.128D+01 Coeff: -0.685D-06 0.118D-04 0.199D-04 0.110D-03-0.253D-03-0.732D-02 Coeff: 0.614D-01-0.337D+00 0.128D+01 Gap= 0.638 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=8.17D-07 DE=-1.22D-10 OVMax= 1.07D-06 Cycle 10 Pass 1 IDiag 1: E= -92.9082451343638 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -92.9082451343638 IErMin=10 ErrMin= 1.86D-08 ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-06-0.234D-05-0.646D-05-0.237D-04 0.141D-03 0.609D-03 Coeff-Com: -0.860D-02 0.640D-01-0.323D+00 0.127D+01 Coeff: 0.162D-06-0.234D-05-0.646D-05-0.237D-04 0.141D-03 0.609D-03 Coeff: -0.860D-02 0.640D-01-0.323D+00 0.127D+01 Gap= 0.638 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=1.64D-07 DE=-2.69D-12 OVMax= 1.13D-07 SCF Done: E(ROHF) = -92.9082451344 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.271080784089D+01 PE=-2.653996878844D+02 EE= 5.583671794907D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 03:28:58 2019, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.90D-04 Largest core mixing into a valence orbital is 3.44D-05 Largest valence mixing into a core orbital is 1.90D-04 Largest core mixing into a valence orbital is 3.44D-05 Range of M.O.s used for correlation: 3 74 NBasis= 74 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 72 NOA= 5 NOB= 5 NVA= 67 NVB= 67 Singles contribution to E2= -0.2420737929D-15 Leave Link 801 at Wed Mar 27 03:28:59 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33223057 LASXX= 227730 LTotXX= 227730 LenRXX= 227730 LTotAB= 241356 MaxLAS= 1315800 LenRXY= 1315800 NonZer= 1383840 LenScr= 2621440 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 4164970 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 2 MOrb= 5 LenV= 33223057 LASXX= 227730 LTotXX= 227730 LenRXX= 1315800 LTotAB= 208272 MaxLAS= 1315800 LenRXY= 208272 NonZer= 1383840 LenScr= 2621440 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 4145512 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.1531809815D-01 E2= -0.4235160054D-01 alpha-beta T2 = 0.8897302785D-01 E2= -0.2601806128D+00 beta-beta T2 = 0.1531809815D-01 E2= -0.4235160054D-01 ANorm= 0.1058115884D+01 E2 = -0.3448838138D+00 EUMP2 = -0.93253128948204D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.92908245134D+02 E(PMP2)= -0.93253128948D+02 Leave Link 804 at Wed Mar 27 03:29:01 2019, MaxMem= 33554432 cpu: 2.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 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=5801270. 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= 2775 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.89053057D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.2802678D-02 conv= 1.00D-05. RLE energy= -0.3356097202 E3= 0.62506425D-03 EROMP3= -0.93252503884D+02 E4(SDQ)= -0.58696040D-02 ROMP4(SDQ)= -0.93258373488D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.33535344 E(Corr)= -93.243598578 NORM(A)= 0.10542059D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.6725933D-01 conv= 1.00D-05. RLE energy= -0.3354356342 DE(Corr)= -0.33476559 E(CORR)= -93.243010726 Delta= 5.88D-04 NORM(A)= 0.10539729D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.8123079D-01 conv= 1.00D-05. RLE energy= -0.3433807177 DE(Corr)= -0.33804071 E(CORR)= -93.246285840 Delta=-3.28D-03 NORM(A)= 0.10580201D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4695852D-01 conv= 1.00D-05. RLE energy= -0.3489560601 DE(Corr)= -0.34311964 E(CORR)= -93.251364779 Delta=-5.08D-03 NORM(A)= 0.10636492D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.6283036D-02 conv= 1.00D-05. RLE energy= -0.3488540853 DE(Corr)= -0.34923699 E(CORR)= -93.257482125 Delta=-6.12D-03 NORM(A)= 0.10636082D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.1710232D-03 conv= 1.00D-05. RLE energy= -0.3490041146 DE(Corr)= -0.34876208 E(CORR)= -93.257007215 Delta= 4.75D-04 NORM(A)= 0.10638509D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2510868D-03 conv= 1.00D-05. RLE energy= -0.3489941420 DE(Corr)= -0.34899913 E(CORR)= -93.257244262 Delta=-2.37D-04 NORM(A)= 0.10638535D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.8851658D-04 conv= 1.00D-05. RLE energy= -0.3490011838 DE(Corr)= -0.34900412 E(CORR)= -93.257249251 Delta=-4.99D-06 NORM(A)= 0.10638520D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 9.1504144D-05 conv= 1.00D-05. RLE energy= -0.3490001283 DE(Corr)= -0.34899942 E(CORR)= -93.257244555 Delta= 4.70D-06 NORM(A)= 0.10638515D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.3778732D-05 conv= 1.00D-05. RLE energy= -0.3490000636 DE(Corr)= -0.34900003 E(CORR)= -93.257245163 Delta=-6.08D-07 NORM(A)= 0.10638516D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 9.3771329D-06 conv= 1.00D-05. RLE energy= -0.3490001784 DE(Corr)= -0.34900011 E(CORR)= -93.257245247 Delta=-8.45D-08 NORM(A)= 0.10638516D+01 CI/CC converged in 11 iterations to DelEn=-8.45D-08 Conv= 1.00D-07 ErrA1= 9.38D-06 Conv= 1.00D-05 Largest amplitude= 8.67D-02 Time for triples= 92.60 seconds. T4(CCSD)= -0.18637472D-01 T5(CCSD)= 0.81429980D-03 CCSD(T)= -0.93275068419D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 03:39:28 2019, MaxMem= 33554432 cpu: 99.8 (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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.59748 -11.29008 -1.23609 -0.81122 -0.58088 Alpha occ. eigenvalues -- -0.49599 -0.49599 Alpha virt. eigenvalues -- 0.14182 0.16735 0.16735 0.24075 0.44649 Alpha virt. eigenvalues -- 0.44649 0.47558 0.56472 0.62176 0.71463 Alpha virt. eigenvalues -- 0.71463 0.81045 0.81045 0.86466 0.86466 Alpha virt. eigenvalues -- 0.97980 1.19475 1.38666 1.38666 1.42053 Alpha virt. eigenvalues -- 1.42053 1.60635 1.76852 1.92371 1.92371 Alpha virt. eigenvalues -- 2.07648 2.33391 2.33391 2.48936 2.85698 Alpha virt. eigenvalues -- 2.92902 2.92902 2.92947 2.92947 3.03843 Alpha virt. eigenvalues -- 3.03843 3.23031 3.23031 3.44937 3.44937 Alpha virt. eigenvalues -- 3.46809 3.57551 3.57551 3.83457 3.83457 Alpha virt. eigenvalues -- 4.04098 4.31455 4.31455 4.32538 4.32538 Alpha virt. eigenvalues -- 4.37508 4.92404 4.92404 4.96286 4.96286 Alpha virt. eigenvalues -- 5.04811 5.04811 5.09522 5.45467 5.67323 Alpha virt. eigenvalues -- 5.67323 6.14359 6.63070 6.63070 6.89769 Alpha virt. eigenvalues -- 8.70218 15.27181 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.59748 -11.29008 -1.23609 -0.81122 -0.58088 1 1 C 1S 0.00018 0.97819 -0.14075 -0.11644 0.05895 2 2S 0.00055 -0.00871 0.31219 0.29867 -0.14615 3 3S 0.00032 0.04226 0.06838 0.06571 -0.03662 4 4S -0.00192 0.00147 0.09442 0.17045 0.04168 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00054 -0.00109 0.12434 -0.18567 -0.15335 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00187 0.00515 0.06437 -0.20052 -0.11798 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00271 -0.00001 0.01330 -0.06011 0.03743 14 8D 0 -0.00015 0.00155 0.02560 0.01204 -0.01104 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00035 -0.00167 0.02575 0.01870 0.00661 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00092 0.00063 0.00297 -0.00419 -0.00416 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 0.97793 -0.00093 -0.17252 0.06658 -0.09878 32 2S -0.00842 -0.00001 0.39751 -0.17328 0.27587 33 3S 0.04218 0.00013 0.10228 -0.04557 0.07624 34 4S 0.00699 -0.00111 0.13713 -0.11924 0.25273 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PZ -0.00223 -0.00034 -0.10933 -0.00478 0.28358 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 6PZ 0.00032 0.00094 -0.12478 -0.00528 0.34788 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PZ -0.00155 0.00052 -0.01361 -0.00920 0.23603 44 8D 0 0.00069 -0.00004 0.01526 -0.00338 -0.01478 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00005 -0.00073 0.01973 -0.00601 -0.02472 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 -0.00011 -0.00008 -0.00492 0.00257 0.00351 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 61 3 H 1S -0.00037 0.00061 0.02076 0.17812 0.04789 62 2S -0.00204 0.00464 -0.03418 0.25179 0.11640 63 3S -0.00100 -0.00062 -0.00089 0.04149 0.06119 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PZ -0.00036 -0.00006 -0.00004 0.01860 0.00574 67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5PZ -0.00065 0.00166 -0.02762 0.02397 0.02412 70 6D 0 -0.00011 -0.00037 -0.00489 0.00537 0.00519 71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.49599 -0.49599 0.14182 0.16735 0.16735 1 1 C 1S 0.00000 0.00000 0.06391 0.00000 0.00000 2 2S 0.00000 0.00000 -0.15697 0.00000 0.00000 3 3S 0.00000 0.00000 -0.03414 0.00000 0.00000 4 4S 0.00000 0.00000 -2.16305 0.00000 0.00000 5 5PX 0.21447 0.00000 0.00000 0.00000 0.17297 6 5PY 0.00000 0.21447 0.00000 0.17297 0.00000 7 5PZ 0.00000 0.00000 0.09694 0.00000 0.00000 8 6PX 0.28938 0.00000 0.00000 0.00000 0.20518 9 6PY 0.00000 0.28938 0.00000 0.20518 0.00000 10 6PZ 0.00000 0.00000 0.43541 0.00000 0.00000 11 7PX 0.17098 0.00000 0.00000 0.00000 0.87427 12 7PY 0.00000 0.17098 0.00000 0.87427 0.00000 13 7PZ 0.00000 0.00000 1.38640 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00867 0.00000 0.00000 15 8D+1 0.02053 0.00000 0.00000 0.00000 -0.02519 16 8D-1 0.00000 0.02053 0.00000 -0.02519 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.14642 0.00000 0.00000 20 9D+1 0.02903 0.00000 0.00000 0.00000 0.00847 21 9D-1 0.00000 0.02903 0.00000 0.00847 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.02128 0.00000 0.00000 25 10F+1 0.01256 0.00000 0.00000 0.00000 -0.00145 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0.00942 0.00942 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00091 0.00046 0.00046 0.00000 55 10F+1 0.00135 0.00067 0.00067 0.00000 56 10F-1 0.00135 0.00067 0.00067 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 61 3 H 1S 0.24888 0.12444 0.12444 0.00000 62 2S 0.45603 0.22802 0.22802 0.00000 63 3S 0.06795 0.03398 0.03398 0.00000 64 4PX 0.00060 0.00030 0.00030 0.00000 65 4PY 0.00060 0.00030 0.00030 0.00000 66 4PZ 0.00899 0.00449 0.00449 0.00000 67 5PX 0.00596 0.00298 0.00298 0.00000 68 5PY 0.00596 0.00298 0.00298 0.00000 69 5PZ 0.00274 0.00137 0.00137 0.00000 70 6D 0 0.00114 0.00057 0.00057 0.00000 71 6D+1 -0.00006 -0.00003 -0.00003 0.00000 72 6D-1 -0.00006 -0.00003 -0.00003 0.00000 73 6D+2 0.00000 0.00000 0.00000 0.00000 74 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 4.662748 1.024676 0.389012 2 N 1.024676 6.144830 -0.044676 3 H 0.389012 -0.044676 0.454395 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 N 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.076437 0.000000 2 N -0.124831 0.000000 3 H 0.201268 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.124831 0.000000 2 N -0.124831 0.000000 Electronic spatial extent (au): = 49.4579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2559 Tot= 3.2559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8795 YY= -11.8795 ZZ= -9.4890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7968 YY= -0.7968 ZZ= 1.5937 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.9223 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3450 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3450 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.9358 YYYY= -11.9358 ZZZZ= -34.4266 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9786 XXZZ= -8.9701 YYZZ= -8.9701 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.394391696004D+01 E-N=-2.653996877907D+02 KE= 9.271080784089D+01 Symmetry A1 KE= 8.731856356696D+01 Symmetry A2 KE= 5.263973781761D-51 Symmetry B1 KE= 2.696122136966D+00 Symmetry B2 KE= 2.696122136966D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.597476 22.126988 2 O -11.290078 16.008335 3 O -1.236089 2.254788 4 O -0.811221 1.286765 5 O -0.580876 1.982407 6 O -0.495991 1.348061 7 O -0.495991 1.348061 8 V 0.141823 0.474184 9 V 0.167354 1.143444 10 V 0.167354 1.143444 11 V 0.240751 0.656832 12 V 0.446488 1.094945 13 V 0.446488 1.094945 14 V 0.475582 0.871170 15 V 0.564723 1.637551 16 V 0.621760 0.906096 17 V 0.714633 1.615046 18 V 0.714633 1.615046 19 V 0.810446 1.097980 20 V 0.810446 1.097980 21 V 0.864661 1.230069 22 V 0.864661 1.230069 23 V 0.979801 2.178360 24 V 1.194747 2.434020 25 V 1.386659 1.846064 26 V 1.386659 1.846064 27 V 1.420528 1.753597 28 V 1.420528 1.753597 29 V 1.606351 2.596613 30 V 1.768515 3.438069 31 V 1.923706 2.583908 32 V 1.923706 2.583908 33 V 2.076478 4.099787 34 V 2.333907 4.954298 35 V 2.333907 4.954298 36 V 2.489357 3.752231 37 V 2.856978 4.596803 38 V 2.929021 3.411552 39 V 2.929021 3.411552 40 V 2.929473 3.440430 41 V 2.929473 3.440430 42 V 3.038435 3.953175 43 V 3.038435 3.953175 44 V 3.230315 4.350626 45 V 3.230315 4.350626 46 V 3.449369 5.726813 47 V 3.449369 5.726813 48 V 3.468090 5.122711 49 V 3.575508 5.808154 50 V 3.575508 5.808154 51 V 3.834569 4.336043 52 V 3.834569 4.336043 53 V 4.040983 6.905728 54 V 4.314545 5.092666 55 V 4.314545 5.092666 56 V 4.325375 4.982328 57 V 4.325375 4.982328 58 V 4.375083 5.785879 59 V 4.924044 6.600769 60 V 4.924044 6.600769 61 V 4.962858 6.238032 62 V 4.962858 6.238032 63 V 5.048114 5.840891 64 V 5.048114 5.840891 65 V 5.095222 8.049170 66 V 5.454669 6.792001 67 V 5.673230 6.823194 68 V 5.673230 6.823194 69 V 6.143587 9.822405 70 V 6.630697 7.875975 71 V 6.630697 7.875975 72 V 6.897693 11.531380 73 V 8.702180 19.970711 74 V 15.271808 35.795467 Total kinetic energy from orbitals= 9.271080784089D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 N(14) 0.00000 0.00000 0.00000 0.00000 3 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 C(13) 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 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 03:39:28 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H1N1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174191\X,1, 1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State =1-SG\HF=-92.9082451\MP2=-93.2531289\MP3=-93.2525039\PUHF=-92.9082451\ PMP2-0=-93.2531289\MP4SDQ=-93.2583735\CCSD=-93.2572452\CCSD(T)=-93.275 0684\RMSD=6.735e-09\PG=C*V [C*(H1C1N1)]\\@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 1 minutes 43.9 seconds. File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 03:39:28 2019.