Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359164/Gau-15503.inp" -scrdir="/scratch/webmo-13362/359164/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------------- Ethene (C2H4) ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.33662 B2 1.08501 B3 1.08501 B4 1.08501 B5 1.08501 A1 121.65659 A2 121.65659 A3 121.65659 A4 121.65659 D1 180. D2 0. D3 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.336622 3 1 0 0.923568 0.000000 1.906063 4 1 0 -0.923568 0.000000 1.906063 5 1 0 0.923568 0.000000 -0.569441 6 1 0 -0.923568 0.000000 -0.569441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336622 0.000000 3 H 2.118031 1.085007 0.000000 4 H 2.118031 1.085007 1.847136 0.000000 5 H 1.085007 2.118031 2.475504 3.088694 0.000000 6 H 1.085007 2.118031 3.088694 2.475504 1.847136 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.668311 2 6 0 0.000000 0.000000 -0.668311 3 1 0 0.000000 0.923568 -1.237752 4 1 0 0.000000 -0.923568 -1.237752 5 1 0 0.000000 0.923568 1.237752 6 1 0 0.000000 -0.923568 1.237752 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9718994 29.9121841 24.8538502 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2972648818 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.09D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1136565. 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. SCF Done: E(RHF) = -78.0309742595 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 36 NOA= 6 NOB= 6 NVA= 30 NVB= 30 Fully in-core method, ICMem= 6664325. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1006738265D-01 E2= -0.2863507247D-01 alpha-beta T2 = 0.7181332508D-01 E2= -0.1967830596D+00 beta-beta T2 = 0.1006738265D-01 E2= -0.2863507247D-01 ANorm= 0.1044963200D+01 E2 = -0.2540532046D+00 EUMP2 = -0.78285027464045D+02 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22983 -11.22820 -1.02609 -0.78799 -0.63611 Alpha occ. eigenvalues -- -0.58154 -0.50275 -0.36998 Alpha virt. eigenvalues -- 0.17903 0.26438 0.29152 0.30702 0.39054 Alpha virt. eigenvalues -- 0.49062 0.66847 0.76659 0.77615 0.85235 Alpha virt. eigenvalues -- 0.88992 0.95201 1.10961 1.15606 1.20119 Alpha virt. eigenvalues -- 1.21028 1.33130 1.47404 1.74012 1.82209 Alpha virt. eigenvalues -- 2.12954 2.19933 2.31976 2.40014 2.61802 Alpha virt. eigenvalues -- 2.71021 3.05068 3.06430 4.51884 4.67006 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O Eigenvalues -- -11.22983 -11.22820 -1.02609 -0.78799 -0.63611 1 1 C 1S 0.70378 0.70424 -0.15676 -0.11971 0.00000 2 2S 0.01914 0.01959 0.29752 0.23223 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.32080 5 2PZ 0.00016 -0.00018 -0.10432 0.16670 0.00000 6 3S -0.00529 -0.01094 0.23152 0.23605 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12954 9 3PZ -0.00073 0.00161 -0.00665 0.06692 0.00000 10 4XX -0.00184 -0.00174 -0.01276 -0.01097 0.00000 11 4YY -0.00160 -0.00124 0.00492 0.02383 0.00000 12 4ZZ -0.00133 -0.00092 0.01710 0.00083 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01341 16 2 C 1S 0.70378 -0.70424 -0.15676 0.11971 0.00000 17 2S 0.01914 -0.01959 0.29752 -0.23223 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.32080 20 2PZ -0.00016 -0.00018 0.10432 0.16670 0.00000 21 3S -0.00529 0.01094 0.23152 -0.23605 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.12954 24 3PZ 0.00073 0.00161 0.00665 0.06692 0.00000 25 4XX -0.00184 0.00174 -0.01276 0.01097 0.00000 26 4YY -0.00160 0.00124 0.00492 -0.02383 0.00000 27 4ZZ -0.00133 0.00092 0.01710 -0.00083 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01341 31 3 H 1S -0.00015 0.00006 0.08286 -0.14598 0.15754 32 2S 0.00146 -0.00152 0.01652 -0.06690 0.10885 33 4 H 1S -0.00015 0.00006 0.08286 -0.14598 -0.15754 34 2S 0.00146 -0.00152 0.01652 -0.06690 -0.10885 35 5 H 1S -0.00015 -0.00006 0.08286 0.14598 0.15754 36 2S 0.00146 0.00152 0.01652 0.06690 0.10885 37 6 H 1S -0.00015 -0.00006 0.08286 0.14598 -0.15754 38 2S 0.00146 0.00152 0.01652 0.06690 -0.10885 6 7 8 9 10 (AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V Eigenvalues -- -0.58154 -0.50275 -0.36998 0.17903 0.26438 1 1 C 1S 0.01201 0.00000 0.00000 0.00000 -0.07813 2 2S -0.02884 0.00000 0.00000 0.00000 0.08078 3 2PX 0.00000 0.00000 0.37383 0.34232 0.00000 4 2PY 0.00000 0.30358 0.00000 0.00000 0.00000 5 2PZ 0.40657 0.00000 0.00000 0.00000 0.14629 6 3S 0.01343 0.00000 0.00000 0.00000 1.47663 7 3PX 0.00000 0.00000 0.30724 0.73452 0.00000 8 3PY 0.00000 0.19626 0.00000 0.00000 0.00000 9 3PZ 0.15566 0.00000 0.00000 0.00000 0.64145 10 4XX -0.00150 0.00000 0.00000 0.00000 -0.00466 11 4YY 0.02641 0.00000 0.00000 0.00000 -0.01098 12 4ZZ -0.01163 0.00000 0.00000 0.00000 0.00402 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02515 0.02379 0.00000 15 4YZ 0.00000 0.03676 0.00000 0.00000 0.00000 16 2 C 1S 0.01201 0.00000 0.00000 0.00000 -0.07813 17 2S -0.02884 0.00000 0.00000 0.00000 0.08078 18 2PX 0.00000 0.00000 0.37383 -0.34232 0.00000 19 2PY 0.00000 -0.30358 0.00000 0.00000 0.00000 20 2PZ -0.40657 0.00000 0.00000 0.00000 -0.14629 21 3S 0.01343 0.00000 0.00000 0.00000 1.47663 22 3PX 0.00000 0.00000 0.30724 -0.73452 0.00000 23 3PY 0.00000 -0.19626 0.00000 0.00000 0.00000 24 3PZ -0.15566 0.00000 0.00000 0.00000 -0.64145 25 4XX -0.00150 0.00000 0.00000 0.00000 -0.00466 26 4YY 0.02641 0.00000 0.00000 0.00000 -0.01098 27 4ZZ -0.01163 0.00000 0.00000 0.00000 0.00402 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02515 0.02379 0.00000 30 4YZ 0.00000 0.03676 0.00000 0.00000 0.00000 31 3 H 1S 0.12459 -0.18864 0.00000 0.00000 -0.01460 32 2S 0.10115 -0.15521 0.00000 0.00000 -1.02843 33 4 H 1S 0.12459 0.18864 0.00000 0.00000 -0.01460 34 2S 0.10115 0.15521 0.00000 0.00000 -1.02843 35 5 H 1S 0.12459 0.18864 0.00000 0.00000 -0.01460 36 2S 0.10115 0.15521 0.00000 0.00000 -1.02843 37 6 H 1S 0.12459 -0.18864 0.00000 0.00000 -0.01460 38 2S 0.10115 -0.15521 0.00000 0.00000 -1.02843 11 12 13 14 15 (B2U)--V (B1U)--V (B3G)--V (B1U)--V (AG)--V Eigenvalues -- 0.29152 0.30702 0.39054 0.49062 0.66847 1 1 C 1S 0.00000 -0.10886 0.00000 -0.06756 0.02224 2 2S 0.00000 0.10430 0.00000 0.00361 0.20967 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.25336 0.00000 0.24961 0.00000 0.00000 5 2PZ 0.00000 0.09819 0.00000 -0.13527 -0.55531 6 3S 0.00000 1.91005 0.00000 3.02680 0.19389 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.80019 0.00000 1.86449 0.00000 0.00000 9 3PZ 0.00000 0.15693 0.00000 -2.95211 1.02826 10 4XX 0.00000 -0.01085 0.00000 -0.01137 0.00038 11 4YY 0.00000 0.00087 0.00000 0.02336 -0.03336 12 4ZZ 0.00000 -0.00452 0.00000 0.00087 0.07968 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.02235 0.00000 0.01761 0.00000 0.00000 16 2 C 1S 0.00000 0.10886 0.00000 0.06756 0.02224 17 2S 0.00000 -0.10430 0.00000 -0.00361 0.20967 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.25336 0.00000 -0.24961 0.00000 0.00000 20 2PZ 0.00000 0.09819 0.00000 -0.13527 0.55531 21 3S 0.00000 -1.91005 0.00000 -3.02680 0.19389 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.80019 0.00000 -1.86449 0.00000 0.00000 24 3PZ 0.00000 0.15693 0.00000 -2.95211 -1.02826 25 4XX 0.00000 0.01085 0.00000 0.01137 0.00038 26 4YY 0.00000 -0.00087 0.00000 -0.02336 -0.03336 27 4ZZ 0.00000 0.00452 0.00000 -0.00087 0.07968 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.02235 0.00000 0.01761 0.00000 0.00000 31 3 H 1S 0.04224 0.01868 -0.03968 -0.07874 -0.09590 32 2S 1.08518 1.06602 1.60879 -0.57381 -0.06120 33 4 H 1S -0.04224 0.01868 0.03968 -0.07874 -0.09590 34 2S -1.08518 1.06602 -1.60879 -0.57381 -0.06120 35 5 H 1S 0.04224 -0.01868 0.03968 0.07874 -0.09590 36 2S 1.08518 -1.06602 -1.60879 0.57381 -0.06120 37 6 H 1S -0.04224 -0.01868 -0.03968 0.07874 -0.09590 38 2S -1.08518 -1.06602 1.60879 0.57381 -0.06120 16 17 18 19 20 (B2U)--V (B3U)--V (AG)--V (B2G)--V (B1U)--V Eigenvalues -- 0.76659 0.77615 0.85235 0.88992 0.95201 1 1 C 1S 0.00000 0.00000 -0.04082 0.00000 -0.09554 2 2S 0.00000 0.00000 -0.78554 0.00000 -0.06318 3 2PX 0.00000 0.73998 0.00000 -0.81860 0.00000 4 2PY -0.40084 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01501 0.00000 -0.59333 6 3S 0.00000 0.00000 1.52786 0.00000 0.99415 7 3PX 0.00000 -0.63970 0.00000 1.07469 0.00000 8 3PY 0.76360 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.36393 0.00000 0.42300 10 4XX 0.00000 0.00000 0.04080 0.00000 0.09107 11 4YY 0.00000 0.00000 -0.15594 0.00000 -0.05089 12 4ZZ 0.00000 0.00000 -0.09390 0.00000 -0.17761 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.06865 0.00000 -0.03214 0.00000 15 4YZ -0.09394 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.04082 0.00000 0.09554 17 2S 0.00000 0.00000 -0.78554 0.00000 0.06318 18 2PX 0.00000 0.73998 0.00000 0.81860 0.00000 19 2PY -0.40084 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.01501 0.00000 -0.59333 21 3S 0.00000 0.00000 1.52786 0.00000 -0.99415 22 3PX 0.00000 -0.63970 0.00000 -1.07469 0.00000 23 3PY 0.76360 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.36393 0.00000 0.42300 25 4XX 0.00000 0.00000 0.04080 0.00000 -0.09107 26 4YY 0.00000 0.00000 -0.15594 0.00000 0.05089 27 4ZZ 0.00000 0.00000 -0.09390 0.00000 0.17761 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.06865 0.00000 -0.03214 0.00000 30 4YZ 0.09394 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.38896 0.00000 -0.38386 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-0.02708 0.00000 -0.02440 -0.05649 37 6 H 1S 0.01184 -0.02569 0.00000 0.01345 -0.03535 38 2S 0.01318 -0.02708 0.00000 0.02440 -0.05649 21 22 23 24 25 21 3S 0.21930 22 3PX 0.00000 0.18880 23 3PY 0.00000 0.00000 0.11060 24 3PZ -0.03267 0.00000 0.00000 0.05751 25 4XX -0.01107 0.00000 0.00000 0.00177 0.00058 26 4YY 0.01428 0.00000 0.00000 -0.01134 -0.00072 27 4ZZ 0.00803 0.00000 0.00000 0.00374 -0.00041 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01546 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01791 0.00000 0.00000 31 3 H 1S 0.11064 0.00000 0.11486 -0.05723 -0.00569 32 2S 0.04190 0.00000 0.08912 -0.04023 -0.00220 33 4 H 1S 0.11064 0.00000 -0.11486 -0.05723 -0.00569 34 2S 0.04190 0.00000 -0.08912 -0.04023 -0.00220 35 5 H 1S -0.02720 0.00000 -0.03323 -0.01815 0.00072 36 2S -0.02120 0.00000 -0.03272 -0.02231 0.00074 37 6 H 1S -0.02720 0.00000 0.03323 -0.01815 0.00072 38 2S -0.02120 0.00000 0.03272 -0.02231 0.00074 26 27 28 29 30 26 4YY 0.00259 27 4ZZ -0.00040 0.00086 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00127 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306 31 3 H 1S 0.01435 0.00018 0.00000 0.00000 -0.01810 32 2S 0.00869 -0.00168 0.00000 0.00000 -0.01433 33 4 H 1S 0.01435 0.00018 0.00000 0.00000 0.01810 34 2S 0.00869 -0.00168 0.00000 0.00000 0.01433 35 5 H 1S 0.00044 -0.00030 0.00000 0.00000 0.00964 36 2S 0.00232 -0.00190 0.00000 0.00000 0.00849 37 6 H 1S 0.00044 -0.00030 0.00000 0.00000 -0.00964 38 2S 0.00232 -0.00190 0.00000 0.00000 -0.00849 31 32 33 34 35 31 3 H 1S 0.20822 32 2S 0.14033 0.10184 33 4 H 1S -0.03341 -0.04538 0.20822 34 2S -0.04538 -0.04191 0.14033 0.10184 35 5 H 1S -0.01937 -0.01585 0.02369 0.03267 0.20822 36 2S -0.01585 -0.01243 0.03267 0.03654 0.14033 37 6 H 1S 0.02369 0.03267 -0.01937 -0.01585 -0.03341 38 2S 0.03267 0.03654 -0.01585 -0.01243 -0.04538 36 37 38 36 2S 0.10184 37 6 H 1S -0.04538 0.20822 38 2S -0.04191 0.14033 0.10184 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06061 2 2S -0.02082 0.28806 3 2PX 0.00000 0.00000 0.27950 4 2PY 0.00000 0.00000 0.00000 0.39015 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40795 6 3S -0.02794 0.19981 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13088 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11525 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08562 10 4XX 0.00012 -0.00905 0.00000 0.00000 0.00000 11 4YY -0.00084 0.00878 0.00000 0.00000 0.00000 12 4ZZ -0.00071 0.00792 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00079 0.00000 0.00000 -0.00366 17 2S -0.00079 0.01471 0.00000 0.00000 0.04676 18 2PX 0.00000 0.00000 0.03321 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00256 0.00000 20 2PZ -0.00366 0.04676 0.00000 0.00000 0.09993 21 3S -0.00051 0.01002 0.00000 0.00000 0.02956 22 3PX 0.00000 0.00000 0.05639 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00885 0.00000 24 3PZ -0.00242 0.02491 0.00000 0.00000 0.01766 25 4XX 0.00000 -0.00023 0.00000 0.00000 -0.00074 26 4YY 0.00001 -0.00092 0.00000 0.00000 -0.00182 27 4ZZ -0.00033 0.00355 0.00000 0.00000 0.00556 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00353 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00258 0.00000 31 3 H 1S 0.00000 -0.00022 0.00000 -0.00011 -0.00057 32 2S 0.00019 -0.00305 0.00000 -0.00123 -0.00589 33 4 H 1S 0.00000 -0.00022 0.00000 -0.00011 -0.00057 34 2S 0.00019 -0.00305 0.00000 -0.00123 -0.00589 35 5 H 1S -0.00195 0.03043 0.00000 0.06837 0.02594 36 2S -0.00135 0.01683 0.00000 0.03713 0.01411 37 6 H 1S -0.00195 0.03043 0.00000 0.06837 0.02594 38 2S -0.00135 0.01683 0.00000 0.03713 0.01411 6 7 8 9 10 6 3S 0.21930 7 3PX 0.00000 0.18880 8 3PY 0.00000 0.00000 0.11060 9 3PZ 0.00000 0.00000 0.00000 0.05751 10 4XX -0.00697 0.00000 0.00000 0.00000 0.00058 11 4YY 0.00900 0.00000 0.00000 0.00000 -0.00024 12 4ZZ 0.00506 0.00000 0.00000 0.00000 -0.00014 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00051 0.00000 0.00000 -0.00242 0.00000 17 2S 0.01002 0.00000 0.00000 0.02491 -0.00023 18 2PX 0.00000 0.05639 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00885 0.00000 0.00000 20 2PZ 0.02956 0.00000 0.00000 0.01766 -0.00074 21 3S -0.00237 0.00000 0.00000 0.01844 -0.00020 22 3PX 0.00000 0.11022 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.02538 0.00000 0.00000 24 3PZ 0.01844 0.00000 0.00000 0.00177 -0.00052 25 4XX -0.00020 0.00000 0.00000 -0.00052 0.00001 26 4YY -0.00214 0.00000 0.00000 -0.00221 0.00001 27 4ZZ 0.00257 0.00000 0.00000 0.00167 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00251 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00178 0.00000 0.00000 31 3 H 1S -0.00207 0.00000 -0.00291 -0.00328 0.00000 32 2S -0.00566 0.00000 -0.00612 -0.00861 0.00005 33 4 H 1S -0.00207 0.00000 -0.00291 -0.00328 0.00000 34 2S -0.00566 0.00000 -0.00612 -0.00861 0.00005 35 5 H 1S 0.04194 0.00000 0.05039 0.01548 -0.00068 36 2S 0.02962 0.00000 0.04414 0.01228 -0.00078 37 6 H 1S 0.04194 0.00000 0.05039 0.01548 -0.00068 38 2S 0.02962 0.00000 0.04414 0.01228 -0.00078 11 12 13 14 15 11 4YY 0.00259 12 4ZZ -0.00013 0.00086 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00127 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306 16 2 C 1S 0.00001 -0.00033 0.00000 0.00000 0.00000 17 2S -0.00092 0.00355 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00353 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00258 20 2PZ -0.00182 0.00556 0.00000 0.00000 0.00000 21 3S -0.00214 0.00257 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00251 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00178 24 3PZ -0.00221 0.00167 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00006 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00008 0.00000 0.00000 0.00000 27 4ZZ -0.00008 0.00042 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00040 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00075 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 32 2S 0.00020 -0.00023 0.00000 0.00000 0.00036 33 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 34 2S 0.00020 -0.00023 0.00000 0.00000 0.00036 35 5 H 1S 0.00526 0.00004 0.00000 0.00000 0.00477 36 2S 0.00357 -0.00063 0.00000 0.00000 0.00089 37 6 H 1S 0.00526 0.00004 0.00000 0.00000 0.00477 38 2S 0.00357 -0.00063 0.00000 0.00000 0.00089 16 17 18 19 20 16 2 C 1S 2.06061 17 2S -0.02082 0.28806 18 2PX 0.00000 0.00000 0.27950 19 2PY 0.00000 0.00000 0.00000 0.39015 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40795 21 3S -0.02794 0.19981 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13088 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11525 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08562 25 4XX 0.00012 -0.00905 0.00000 0.00000 0.00000 26 4YY -0.00084 0.00878 0.00000 0.00000 0.00000 27 4ZZ -0.00071 0.00792 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00195 0.03043 0.00000 0.06837 0.02594 32 2S -0.00135 0.01683 0.00000 0.03713 0.01411 33 4 H 1S -0.00195 0.03043 0.00000 0.06837 0.02594 34 2S -0.00135 0.01683 0.00000 0.03713 0.01411 35 5 H 1S 0.00000 -0.00022 0.00000 -0.00011 -0.00057 36 2S 0.00019 -0.00305 0.00000 -0.00123 -0.00589 37 6 H 1S 0.00000 -0.00022 0.00000 -0.00011 -0.00057 38 2S 0.00019 -0.00305 0.00000 -0.00123 -0.00589 21 22 23 24 25 21 3S 0.21930 22 3PX 0.00000 0.18880 23 3PY 0.00000 0.00000 0.11060 24 3PZ 0.00000 0.00000 0.00000 0.05751 25 4XX -0.00697 0.00000 0.00000 0.00000 0.00058 26 4YY 0.00900 0.00000 0.00000 0.00000 -0.00024 27 4ZZ 0.00506 0.00000 0.00000 0.00000 -0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04194 0.00000 0.05039 0.01548 -0.00068 32 2S 0.02962 0.00000 0.04414 0.01228 -0.00078 33 4 H 1S 0.04194 0.00000 0.05039 0.01548 -0.00068 34 2S 0.02962 0.00000 0.04414 0.01228 -0.00078 35 5 H 1S -0.00207 0.00000 -0.00291 -0.00328 0.00000 36 2S -0.00566 0.00000 -0.00612 -0.00861 0.00005 37 6 H 1S -0.00207 0.00000 -0.00291 -0.00328 0.00000 38 2S -0.00566 0.00000 -0.00612 -0.00861 0.00005 26 27 28 29 30 26 4YY 0.00259 27 4ZZ -0.00013 0.00086 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00127 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306 31 3 H 1S 0.00526 0.00004 0.00000 0.00000 0.00477 32 2S 0.00357 -0.00063 0.00000 0.00000 0.00089 33 4 H 1S 0.00526 0.00004 0.00000 0.00000 0.00477 34 2S 0.00357 -0.00063 0.00000 0.00000 0.00089 35 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 36 2S 0.00020 -0.00023 0.00000 0.00000 0.00036 37 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 38 2S 0.00020 -0.00023 0.00000 0.00000 0.00036 31 32 33 34 35 31 3 H 1S 0.20822 32 2S 0.09238 0.10184 33 4 H 1S -0.00046 -0.00604 0.20822 34 2S -0.00604 -0.01569 0.09238 0.10184 35 5 H 1S -0.00001 -0.00059 0.00000 0.00025 0.20822 36 2S -0.00059 -0.00213 0.00025 0.00234 0.09238 37 6 H 1S 0.00000 0.00025 -0.00001 -0.00059 -0.00046 38 2S 0.00025 0.00234 -0.00059 -0.00213 -0.00604 36 37 38 36 2S 0.10184 37 6 H 1S -0.00604 0.20822 38 2S -0.01569 0.09238 0.10184 Gross orbital populations: 1 1 1 C 1S 1.99651 2 2S 0.66070 3 2PX 0.50350 4 2PY 0.71000 5 2PZ 0.75400 6 3S 0.58128 7 3PX 0.48879 8 3PY 0.36439 9 3PZ 0.23417 10 4XX -0.02023 11 4YY 0.03007 12 4ZZ 0.02449 13 4XY 0.00000 14 4XZ 0.00771 15 4YZ 0.01892 16 2 C 1S 1.99651 17 2S 0.66070 18 2PX 0.50350 19 2PY 0.71000 20 2PZ 0.75400 21 3S 0.58128 22 3PX 0.48879 23 3PY 0.36439 24 3PZ 0.23417 25 4XX -0.02023 26 4YY 0.03007 27 4ZZ 0.02449 28 4XY 0.00000 29 4XZ 0.00771 30 4YZ 0.01892 31 3 H 1S 0.52466 32 2S 0.29820 33 4 H 1S 0.52466 34 2S 0.29820 35 5 H 1S 0.52466 36 2S 0.29820 37 6 H 1S 0.52466 38 2S 0.29820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002019 0.638748 -0.039034 -0.039034 0.395793 0.395793 2 C 0.638748 5.002019 0.395793 0.395793 -0.039034 -0.039034 3 H -0.039034 0.395793 0.494818 -0.028234 -0.003328 0.002843 4 H -0.039034 0.395793 -0.028234 0.494818 0.002843 -0.003328 5 H 0.395793 -0.039034 -0.003328 0.002843 0.494818 -0.028234 6 H 0.395793 -0.039034 0.002843 -0.003328 -0.028234 0.494818 Mulliken charges: 1 1 C -0.354284 2 C -0.354284 3 H 0.177142 4 H 0.177142 5 H 0.177142 6 H 0.177142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.7359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4905 YY= -12.2431 ZZ= -11.9828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2517 YY= 0.9957 ZZ= 1.2560 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6582 YYYY= -25.8990 ZZZZ= -66.7218 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7329 XXZZ= -14.9027 YYZZ= -12.9308 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.329726488175D+01 E-N=-2.477966942360D+02 KE= 7.786520248171D+01 Symmetry AG KE= 3.749714791687D+01 Symmetry B1G KE= 3.623297524849D-34 Symmetry B2G KE= 2.514733603553D-33 Symmetry B3G KE= 2.080853890733D+00 Symmetry AU KE= 4.181448677782D-34 Symmetry B1U KE= 3.450157374630D+01 Symmetry B2U KE= 1.844518523393D+00 Symmetry B3U KE= 1.941108404421D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.229831 15.993111 2 (B1U)--O -11.228202 16.013404 3 (AG)--O -1.026088 1.495178 4 (B1U)--O -0.787989 1.237383 5 (B2U)--O -0.636113 0.922259 6 (AG)--O -0.581542 1.260285 7 (B3G)--O -0.502747 1.040427 8 (B3U)--O -0.369982 0.970554 9 (B2G)--V 0.179033 1.035714 10 (AG)--V 0.264385 0.790781 11 (B2U)--V 0.291518 0.794005 12 (B1U)--V 0.307022 1.006485 13 (B3G)--V 0.390541 0.815756 14 (B1U)--V 0.490617 0.974240 15 (AG)--V 0.668470 1.442843 16 (B2U)--V 0.766594 1.549347 17 (B3U)--V 0.776151 2.052704 18 (AG)--V 0.852347 1.479304 19 (B2G)--V 0.889923 2.455870 20 (B1U)--V 0.952013 2.487204 21 (B2U)--V 1.109606 2.568998 22 (B3G)--V 1.156065 2.992199 23 (AG)--V 1.201191 2.664812 24 (B1U)--V 1.210283 2.808188 25 (B1U)--V 1.331296 2.447979 26 (B3G)--V 1.474044 2.289768 27 (B3U)--V 1.740123 2.663519 28 (B1G)--V 1.822088 2.652406 29 (AU)--V 2.129543 2.972542 30 (AG)--V 2.199331 3.103836 31 (B2U)--V 2.319755 3.478403 32 (AG)--V 2.400141 3.414277 33 (B1U)--V 2.618019 3.587673 34 (B2G)--V 2.710213 3.612961 35 (B3G)--V 3.050676 4.127174 36 (B1U)--V 3.064295 4.885407 37 (AG)--V 4.518839 10.072315 38 (B1U)--V 4.670063 10.000308 Total kinetic energy from orbitals= 7.786520248171D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Ethene (C2H4) Storage needed: 4568 in NPA, 5941 in NBO ( 33554204 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99920 -11.08400 2 C 1 S Val( 2S) 1.06248 -0.24235 3 C 1 S Ryd( 3S) 0.00139 1.19318 4 C 1 S Ryd( 4S) 0.00000 4.43729 5 C 1 px Val( 2p) 0.99563 -0.06022 6 C 1 px Ryd( 3p) 0.00274 0.80737 7 C 1 py Val( 2p) 1.20560 -0.02135 8 C 1 py Ryd( 3p) 0.00420 1.12034 9 C 1 pz Val( 2p) 1.13427 -0.03218 10 C 1 pz Ryd( 3p) 0.00500 0.72956 11 C 1 dxy Ryd( 3d) 0.00000 1.97582 12 C 1 dxz Ryd( 3d) 0.00163 2.21557 13 C 1 dyz Ryd( 3d) 0.00175 2.60459 14 C 1 dx2y2 Ryd( 3d) 0.00127 2.35658 15 C 1 dz2 Ryd( 3d) 0.00084 2.70988 16 C 2 S Cor( 1S) 1.99920 -11.08400 17 C 2 S Val( 2S) 1.06248 -0.24235 18 C 2 S Ryd( 3S) 0.00139 1.19318 19 C 2 S Ryd( 4S) 0.00000 4.43729 20 C 2 px Val( 2p) 0.99563 -0.06022 21 C 2 px Ryd( 3p) 0.00274 0.80737 22 C 2 py Val( 2p) 1.20560 -0.02135 23 C 2 py Ryd( 3p) 0.00420 1.12034 24 C 2 pz Val( 2p) 1.13427 -0.03218 25 C 2 pz Ryd( 3p) 0.00500 0.72956 26 C 2 dxy Ryd( 3d) 0.00000 1.97582 27 C 2 dxz Ryd( 3d) 0.00163 2.21557 28 C 2 dyz Ryd( 3d) 0.00175 2.60459 29 C 2 dx2y2 Ryd( 3d) 0.00127 2.35658 30 C 2 dz2 Ryd( 3d) 0.00084 2.70988 31 H 3 S Val( 1S) 0.79150 0.17842 32 H 3 S Ryd( 2S) 0.00050 0.76446 33 H 4 S Val( 1S) 0.79150 0.17842 34 H 4 S Ryd( 2S) 0.00050 0.76446 35 H 5 S Val( 1S) 0.79150 0.17842 36 H 5 S Ryd( 2S) 0.00050 0.76446 37 H 6 S Val( 1S) 0.79150 0.17842 38 H 6 S Ryd( 2S) 0.00050 0.76446 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.41600 1.99920 4.39798 0.01882 6.41600 C 2 -0.41600 1.99920 4.39798 0.01882 6.41600 H 3 0.20800 0.00000 0.79150 0.00050 0.79200 H 4 0.20800 0.00000 0.79150 0.00050 0.79200 H 5 0.20800 0.00000 0.79150 0.00050 0.79200 H 6 0.20800 0.00000 0.79150 0.00050 0.79200 ======================================================================= * Total * 0.00000 3.99840 11.96194 0.03965 16.00000 Natural Population -------------------------------------------------------- Core 3.99840 ( 99.9600% of 4) Valence 11.96194 ( 99.6829% of 12) Natural Minimal Basis 15.96035 ( 99.7522% of 16) Natural Rydberg Basis 0.03965 ( 0.2478% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.34)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.06)2p( 3.34)3p( 0.01)3d( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.95089 0.04911 2 6 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99841 ( 99.960% of 4) Valence Lewis 11.95248 ( 99.604% of 12) ================== ============================ Total Lewis 15.95089 ( 99.693% of 16) ----------------------------------------------------- Valence non-Lewis 0.03476 ( 0.217% of 16) Rydberg non-Lewis 0.01435 ( 0.090% of 16) ================== ============================ Total non-Lewis 0.04911 ( 0.307% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0404 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0404 0.0000 0.0000 0.0000 2. (1.99663) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.37%)p 1.54( 60.55%)d 0.00( 0.08%) 0.0001 0.6269 -0.0274 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.7762 -0.0547 0.0000 0.0000 0.0000 0.0017 0.0285 ( 50.00%) 0.7071* C 2 s( 39.37%)p 1.54( 60.55%)d 0.00( 0.08%) 0.0001 0.6269 -0.0274 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7762 0.0547 0.0000 0.0000 0.0000 0.0017 0.0285 3. (1.98896) BD ( 1) C 1 - H 5 ( 60.44%) 0.7774* C 1 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) -0.0002 0.5504 0.0123 0.0002 0.0000 0.0000 0.7066 -0.0079 0.4428 0.0169 0.0000 0.0000 0.0256 -0.0228 -0.0025 ( 39.56%) 0.6290* H 5 s(100.00%) 1.0000 0.0010 4. (1.98896) BD ( 1) C 1 - H 6 ( 60.44%) 0.7774* C 1 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) 0.0002 -0.5504 -0.0123 -0.0002 0.0000 0.0000 0.7066 -0.0079 -0.4428 -0.0169 0.0000 0.0000 0.0256 0.0228 0.0025 ( 39.56%) 0.6290* H 6 s(100.00%) -1.0000 -0.0010 5. (1.98896) BD ( 1) C 2 - H 3 ( 60.44%) 0.7774* C 2 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) -0.0002 0.5504 0.0123 0.0002 0.0000 0.0000 0.7066 -0.0079 -0.4428 -0.0169 0.0000 0.0000 -0.0256 -0.0228 -0.0025 ( 39.56%) 0.6290* H 3 s(100.00%) 1.0000 0.0010 6. (1.98896) BD ( 1) C 2 - H 4 ( 60.44%) 0.7774* C 2 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) 0.0002 -0.5504 -0.0123 -0.0002 0.0000 0.0000 0.7066 -0.0079 0.4428 0.0169 0.0000 0.0000 -0.0256 0.0228 0.0025 ( 39.56%) 0.6290* H 4 s(100.00%) -1.0000 -0.0010 7. (1.99921) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99921) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00439) RY*( 1) C 1 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.9713 0.0000 0.0000 0.0000 0.0000 -0.2371 0.0000 0.0000 10. (0.00176) RY*( 2) C 1 s( 16.19%)p 5.11( 82.67%)d 0.07( 1.14%) 0.0000 0.0164 0.4006 -0.0337 0.0000 0.0000 0.0000 0.0000 -0.0686 0.9067 0.0000 0.0000 0.0000 -0.0342 -0.1012 11. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) C 1 s( 83.64%)p 0.20( 16.36%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 17. (0.00001) RY*( 9) C 1 s( 0.08%)p 1.75( 0.14%)d99.99( 99.78%) 18. (0.00000) RY*(10) C 1 s( 0.19%)p 4.79( 0.91%)d99.99( 98.89%) 19. (0.00439) RY*( 1) C 2 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.9713 0.0000 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 20. (0.00176) RY*( 2) C 2 s( 16.19%)p 5.11( 82.67%)d 0.07( 1.14%) 0.0000 0.0164 0.4006 -0.0337 0.0000 0.0000 0.0000 0.0000 0.0686 -0.9067 0.0000 0.0000 0.0000 -0.0342 -0.1012 21. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 4) C 2 s( 83.64%)p 0.20( 16.36%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) C 2 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 26. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 27. (0.00001) RY*( 9) C 2 s( 0.08%)p 1.75( 0.14%)d99.99( 99.78%) 28. (0.00000) RY*(10) C 2 s( 0.19%)p 4.79( 0.91%)d99.99( 98.89%) 29. (0.00050) RY*( 1) H 3 s(100.00%) -0.0010 1.0000 30. (0.00050) RY*( 1) H 4 s(100.00%) -0.0010 1.0000 31. (0.00050) RY*( 1) H 5 s(100.00%) -0.0010 1.0000 32. (0.00050) RY*( 1) H 6 s(100.00%) -0.0010 1.0000 33. (0.00000) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 34. (0.00409) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.37%)p 1.54( 60.55%)d 0.00( 0.08%) 0.0001 0.6269 -0.0274 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.7762 -0.0547 0.0000 0.0000 0.0000 0.0017 0.0285 ( 50.00%) -0.7071* C 2 s( 39.37%)p 1.54( 60.55%)d 0.00( 0.08%) 0.0001 0.6269 -0.0274 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7762 0.0547 0.0000 0.0000 0.0000 0.0017 0.0285 35. (0.00767) BD*( 1) C 1 - H 5 ( 39.56%) 0.6290* C 1 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) 0.0002 -0.5504 -0.0123 -0.0002 0.0000 0.0000 -0.7066 0.0079 -0.4428 -0.0169 0.0000 0.0000 -0.0256 0.0228 0.0025 ( 60.44%) -0.7774* H 5 s(100.00%) -1.0000 -0.0010 36. (0.00767) BD*( 1) C 1 - H 6 ( 39.56%) 0.6290* C 1 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) -0.0002 0.5504 0.0123 0.0002 0.0000 0.0000 -0.7066 0.0079 0.4428 0.0169 0.0000 0.0000 -0.0256 -0.0228 -0.0025 ( 60.44%) -0.7774* H 6 s(100.00%) 1.0000 0.0010 37. (0.00767) BD*( 1) C 2 - H 3 ( 39.56%) 0.6290* C 2 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) 0.0002 -0.5504 -0.0123 -0.0002 0.0000 0.0000 -0.7066 0.0079 0.4428 0.0169 0.0000 0.0000 0.0256 0.0228 0.0025 ( 60.44%) -0.7774* H 3 s(100.00%) -1.0000 -0.0010 38. (0.00767) BD*( 1) C 2 - H 4 ( 39.56%) 0.6290* C 2 s( 30.31%)p 2.29( 69.57%)d 0.00( 0.12%) -0.0002 0.5504 0.0123 0.0002 0.0000 0.0000 -0.7066 0.0079 -0.4428 -0.0169 0.0000 0.0000 0.0256 -0.0228 -0.0025 ( 60.44%) -0.7774* H 4 s(100.00%) 1.0000 0.0010 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - H 5 58.3 90.0 56.7 90.0 1.7 -- -- -- 4. BD ( 1) C 1 - H 6 58.3 270.0 56.7 270.0 1.7 -- -- -- 5. BD ( 1) C 2 - H 3 121.7 90.0 123.3 90.0 1.7 -- -- -- 6. BD ( 1) C 2 - H 4 121.7 270.0 123.3 270.0 1.7 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) C 1 - C 2 / 35. BD*( 1) C 1 - H 5 1.21 1.73 0.041 2. BD ( 2) C 1 - C 2 / 36. BD*( 1) C 1 - H 6 1.21 1.73 0.041 2. BD ( 2) C 1 - C 2 / 37. BD*( 1) C 2 - H 3 1.21 1.73 0.041 2. BD ( 2) C 1 - C 2 / 38. BD*( 1) C 2 - H 4 1.21 1.73 0.041 3. BD ( 1) C 1 - H 5 / 19. RY*( 1) C 2 2.23 1.95 0.059 3. BD ( 1) C 1 - H 5 / 20. RY*( 2) C 2 0.86 1.51 0.032 3. BD ( 1) C 1 - H 5 / 34. BD*( 2) C 1 - C 2 1.26 1.66 0.041 3. BD ( 1) C 1 - H 5 / 38. BD*( 1) C 2 - H 4 5.26 1.46 0.078 4. BD ( 1) C 1 - H 6 / 19. RY*( 1) C 2 2.23 1.95 0.059 4. BD ( 1) C 1 - H 6 / 20. RY*( 2) C 2 0.86 1.51 0.032 4. BD ( 1) C 1 - H 6 / 34. BD*( 2) C 1 - C 2 1.26 1.66 0.041 4. BD ( 1) C 1 - H 6 / 37. BD*( 1) C 2 - H 3 5.26 1.46 0.078 5. BD ( 1) C 2 - H 3 / 9. RY*( 1) C 1 2.23 1.95 0.059 5. BD ( 1) C 2 - H 3 / 10. RY*( 2) C 1 0.86 1.51 0.032 5. BD ( 1) C 2 - H 3 / 34. BD*( 2) C 1 - C 2 1.26 1.66 0.041 5. BD ( 1) C 2 - H 3 / 36. BD*( 1) C 1 - H 6 5.26 1.46 0.078 6. BD ( 1) C 2 - H 4 / 9. RY*( 1) C 1 2.23 1.95 0.059 6. BD ( 1) C 2 - H 4 / 10. RY*( 2) C 1 0.86 1.51 0.032 6. BD ( 1) C 2 - H 4 / 34. BD*( 2) C 1 - C 2 1.26 1.66 0.041 6. BD ( 1) C 2 - H 4 / 35. BD*( 1) C 1 - H 5 5.26 1.46 0.078 7. CR ( 1) C 1 / 20. RY*( 2) C 2 3.72 11.90 0.188 7. CR ( 1) C 1 / 31. RY*( 1) H 5 0.54 11.85 0.072 7. CR ( 1) C 1 / 32. RY*( 1) H 6 0.54 11.85 0.072 7. CR ( 1) C 1 / 34. BD*( 2) C 1 - C 2 0.97 12.04 0.097 7. CR ( 1) C 1 / 37. BD*( 1) C 2 - H 3 0.84 11.84 0.089 7. CR ( 1) C 1 / 38. BD*( 1) C 2 - H 4 0.84 11.84 0.089 8. CR ( 1) C 2 / 10. RY*( 2) C 1 3.72 11.90 0.188 8. CR ( 1) C 2 / 29. RY*( 1) H 3 0.54 11.85 0.072 8. CR ( 1) C 2 / 30. RY*( 1) H 4 0.54 11.85 0.072 8. CR ( 1) C 2 / 34. BD*( 2) C 1 - C 2 0.97 12.04 0.097 8. CR ( 1) C 2 / 35. BD*( 1) C 1 - H 5 0.84 11.84 0.089 8. CR ( 1) C 2 / 36. BD*( 1) C 1 - H 6 0.84 11.84 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - C 2 2.00000 -0.36998 2. BD ( 2) C 1 - C 2 1.99663 -0.97546 35(g),36(g),37(g),38(g) 3. BD ( 1) C 1 - H 5 1.98896 -0.70046 38(v),19(v),34(g),20(v) 4. BD ( 1) C 1 - H 6 1.98896 -0.70046 37(v),19(v),34(g),20(v) 5. BD ( 1) C 2 - H 3 1.98896 -0.70046 36(v),9(v),34(g),10(v) 6. BD ( 1) C 2 - H 4 1.98896 -0.70046 35(v),9(v),34(g),10(v) 7. CR ( 1) C 1 1.99921 -11.08443 20(v),34(g),37(v),38(v) 31(v),32(v) 8. CR ( 1) C 2 1.99921 -11.08443 10(v),34(g),35(v),36(v) 29(v),30(v) 9. RY*( 1) C 1 0.00439 1.25272 10. RY*( 2) C 1 0.00176 0.81059 11. RY*( 3) C 1 0.00000 0.81873 12. RY*( 4) C 1 0.00000 1.13495 13. RY*( 5) C 1 0.00000 4.41393 14. RY*( 6) C 1 0.00000 1.97582 15. RY*( 7) C 1 0.00000 2.21216 16. RY*( 8) C 1 0.00000 2.46662 17. RY*( 9) C 1 0.00001 2.34957 18. RY*( 10) C 1 0.00000 2.68455 19. RY*( 1) C 2 0.00439 1.25272 20. RY*( 2) C 2 0.00176 0.81059 21. RY*( 3) C 2 0.00000 0.81873 22. RY*( 4) C 2 0.00000 1.13495 23. RY*( 5) C 2 0.00000 4.41393 24. RY*( 6) C 2 0.00000 1.97582 25. RY*( 7) C 2 0.00000 2.21216 26. RY*( 8) C 2 0.00000 2.46662 27. RY*( 9) C 2 0.00001 2.34957 28. RY*( 10) C 2 0.00000 2.68455 29. RY*( 1) H 3 0.00050 0.76379 30. RY*( 1) H 4 0.00050 0.76379 31. RY*( 1) H 5 0.00050 0.76379 32. RY*( 1) H 6 0.00050 0.76379 33. BD*( 1) C 1 - C 2 0.00000 0.23367 34. BD*( 2) C 1 - C 2 0.00409 0.95600 35. BD*( 1) C 1 - H 5 0.00767 0.75593 36. BD*( 1) C 1 - H 6 0.00767 0.75593 37. BD*( 1) C 2 - H 3 0.00767 0.75593 38. BD*( 1) C 2 - H 4 0.00767 0.75593 ------------------------------- Total Lewis 15.95089 ( 99.6931%) Valence non-Lewis 0.03476 ( 0.2172%) Rydberg non-Lewis 0.01435 ( 0.0897%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H4\ZDANOVSKAIA\06-Apr-2019\ 0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\Et hene (C2H4)\\0,1\C\C,1,1.336622\H,2,1.085007329,1,121.6565889\H,2,1.08 5007329,1,121.6565889,3,180.,0\H,1,1.085007329,2,121.6565889,3,0.,0\H, 1,1.085007329,2,121.6565889,3,180.,0\\Version=EM64L-G09RevD.01\State=1 -AG\HF=-78.0309743\MP2=-78.2850275\RMSD=2.202e-09\PG=D02H [C2"(C1.C1), SG(H4)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:16:18 2019.