Entering Gaussian System, Link 0=/usr/local/g03/g03 Initial command: /usr/local/g03/l1.exe /tmp/Gau-7519.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/g03/l1.exe PID= 7523. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 28-Mar-2009 ****************************************** %mem=800Mb %chk=check --------------------------------------- #p cc-pvdz ROHF GFPRINT pop=Full 6d 10f --------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=16,8=22,11=2,16=1,24=100,25=1,30=1/1,2,3; 4/7=6/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Mar 28 08:02:08 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l101.exe) ----- titre ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0. 0. 0.59801 C 0. 0. -0.59801 H 0. 0. 1.65962 Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 12 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 IAtSpn= 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 2.7928460 Leave Link 101 at Sat Mar 28 08:02:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.598010 2 6 0 0.000000 0.000000 -0.598010 3 1 0 0.000000 0.000000 1.659620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 C 1.196020 0.000000 3 H 1.061610 2.257630 0.000000 Stoichiometry C2H(2) Framework group C*V[C*(HCC)] 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 -0.470347 2 6 0 0.000000 0.000000 0.725673 3 1 0 0.000000 0.000000 -1.531957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9353403 44.9353403 Leave Link 202 at Sat Mar 28 08:02:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l301.exe) Standard basis: CC-pVDZ (6D, 10F) AO basis set: Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.888826872548 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -0.888826872548 0.6665000000D+04 0.6283132185D-06 0.1000000000D+04 -0.5484799995D-04 0.6471000000D+02 -0.3631370641D-02 0.2106000000D+02 -0.1179836986D-01 0.7495000000D+01 -0.1109098848D+00 0.2797000000D+01 -0.1347422469D+00 0.5215000000D+00 0.1101758493D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.888826872548 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -0.888826872548 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.888826872548 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 15 0.000000000000 0.000000000000 -0.888826872548 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 7 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.371323378145 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C2 Shell 8 S 7 bf 17 - 17 0.000000000000 0.000000000000 1.371323378145 0.6665000000D+04 0.6283132185D-06 0.1000000000D+04 -0.5484799995D-04 0.6471000000D+02 -0.3631370641D-02 0.2106000000D+02 -0.1179836986D-01 0.7495000000D+01 -0.1109098848D+00 0.2797000000D+01 -0.1347422469D+00 0.5215000000D+00 0.1101758493D+01 Atom C2 Shell 9 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.371323378145 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 10 P 3 bf 19 - 21 0.000000000000 0.000000000000 1.371323378145 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C2 Shell 11 P 1 bf 22 - 24 0.000000000000 0.000000000000 1.371323378145 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 25 - 30 0.000000000000 0.000000000000 1.371323378145 0.5500000000D+00 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.894979033580 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 14 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.894979033580 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 33 - 35 0.000000000000 0.000000000000 -2.894979033580 0.7270000000D+00 0.1000000000D+01 There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 73 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 20.3253147184 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Sat Mar 28 08:02:11 2009, MaxMem= 104857600 cpu: 0.0 (Enter /usr/local/g03/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= 35 RedAO= T NBF= 19 2 7 7 NBsUse= 35 1.00D-06 NBFU= 19 2 7 7 Leave Link 302 at Sat Mar 28 08:02:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /usr/local/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 28 08:02:14 2009, MaxMem= 104857600 cpu: 0.0 (Enter /usr/local/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -76.1887499240126 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Sat Mar 28 08:02:16 2009, MaxMem= 104857600 cpu: 0.0 (Enter /usr/local/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Restricted open shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 1262718. IEnd= 21864 IEndB= 21864 NGot= 104857600 MDV= 104456093 LenX= 104456093 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0267389140105 DIIS: error= 6.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0267389140105 IErMin= 1 ErrMin= 6.24D-02 ErrMax= 6.24D-02 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.458 Goal= None Shift= 0.000 GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.29D-02 MaxDP=1.55D-01 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: E= -76.1151992024262 Delta-E= -0.088460288416 Rises=F Damp=F DIIS: error= 3.25D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.1151992024262 IErMin= 2 ErrMin= 3.25D-02 ErrMax= 3.25D-02 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 1.34D-01 IDIUse=3 WtCom= 6.75D-01 WtEn= 3.25D-01 Coeff-Com: 0.268D+00 0.732D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.181D+00 0.819D+00 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=5.56D-03 MaxDP=5.47D-02 DE=-8.85D-02 OVMax= 7.68D-02 Cycle 3 Pass 1 IDiag 1: E= -76.1365849425806 Delta-E= -0.021385740154 Rises=F Damp=F DIIS: error= 1.21D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.1365849425806 IErMin= 3 ErrMin= 1.21D-02 ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 5.83D-03 BMatP= 2.69D-02 IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 Coeff-Com: 0.802D-02 0.310D+00 0.682D+00 Coeff-En: 0.000D+00 0.264D-01 0.974D+00 Coeff: 0.705D-02 0.276D+00 0.717D+00 Gap= 0.382 Goal= None Shift= 0.000 RMSDP=1.90D-03 MaxDP=2.21D-02 DE=-2.14D-02 OVMax= 3.04D-02 Cycle 4 Pass 1 IDiag 1: E= -76.1417423981709 Delta-E= -0.005157455590 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.1417423981709 IErMin= 4 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 5.83D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: -0.136D-01 0.197D-01 0.200D+00 0.794D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D-01 0.193D-01 0.195D+00 0.799D+00 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=7.38D-04 MaxDP=1.35D-02 DE=-5.16D-03 OVMax= 5.24D-03 Cycle 5 Pass 1 IDiag 1: E= -76.1419634180508 Delta-E= -0.000221019880 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.1419634180508 IErMin= 5 ErrMin= 2.73D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.12D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.132D-02-0.953D-02-0.466D-01-0.612D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.132D-02-0.951D-02-0.465D-01-0.611D-01 0.112D+01 Gap= 0.379 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=3.09D-03 DE=-2.21D-04 OVMax= 2.19D-03 Cycle 6 Pass 1 IDiag 1: E= -76.1419687093434 Delta-E= -0.000005291293 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.1419687093434 IErMin= 6 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 2.94D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.102D-02-0.387D-02-0.244D-01-0.618D-01 0.366D+00 0.723D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.102D-02-0.387D-02-0.243D-01-0.618D-01 0.366D+00 0.723D+00 Gap= 0.379 Goal= None Shift= 0.000 RMSDP=8.83D-05 MaxDP=1.41D-03 DE=-5.29D-06 OVMax= 8.79D-04 SCF Done: E(ROHF) = -76.1419687093 A.U. after 6 cycles Convg = 0.8827D-04 -V/T = 2.0023 S**2 = 0.7500 KE= 7.596465821717D+01 PE=-2.179438569834D+02 EE= 4.551191533841D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Sat Mar 28 08:02:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /usr/local/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -11.28905 -11.26180 -1.02950 -0.73153 -0.41971 Alpha occ. eigenvalues -- -0.41971 -0.18326 Alpha virt. eigenvalues -- 0.19537 0.19537 0.20534 0.42376 0.51778 Alpha virt. eigenvalues -- 0.64551 0.64551 0.75277 0.80367 0.80367 Alpha virt. eigenvalues -- 0.90360 1.23588 1.23588 1.26247 1.29170 Alpha virt. eigenvalues -- 1.29170 1.32557 1.66864 1.66864 1.81433 Alpha virt. eigenvalues -- 1.81433 2.00053 2.46174 2.46174 2.57219 Alpha virt. eigenvalues -- 2.63829 3.03059 4.61072 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (PI)--O EIGENVALUES -- -11.28905 -11.26180 -1.02950 -0.73153 -0.41971 1 1 C 1S 0.06819 0.99442 -0.17398 -0.07623 0.00000 2 2S 0.00221 0.01779 0.32966 0.15783 0.00000 3 3S 0.00283 -0.00066 0.18943 0.25654 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.41011 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00084 0.00000 0.16206 -0.40157 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.26079 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00209 -0.00007 -0.00147 -0.02529 0.00000 10 6XX -0.00054 -0.00283 -0.00845 -0.00400 0.00000 11 6YY -0.00054 -0.00283 -0.00845 -0.00400 0.00000 12 6ZZ 0.00235 -0.00063 0.01716 0.01298 0.00000 13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 6XZ 0.00000 0.00000 0.00000 0.00000 0.03367 15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.99430 -0.06927 -0.14898 0.08265 0.00000 17 2S 0.01592 -0.00154 0.29991 -0.17076 0.00000 18 3S -0.00333 0.00105 0.20817 -0.23846 0.00000 19 4PX 0.00000 0.00000 0.00000 0.00000 0.41629 20 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 4PZ 0.00115 0.00006 -0.21408 0.10162 0.00000 22 5PX 0.00000 0.00000 0.00000 0.00000 0.24656 23 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PZ 0.00100 -0.00038 -0.04950 0.06467 0.00000 25 6XX -0.00242 0.00003 -0.00874 0.00608 0.00000 26 6YY -0.00242 0.00003 -0.00874 0.00608 0.00000 27 6ZZ -0.00266 0.00028 0.02751 -0.00399 0.00000 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 0.00000 -0.03556 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00138 -0.00066 0.10417 0.40647 0.00000 32 2S 0.00067 0.00026 -0.00328 0.12799 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.01711 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ -0.00087 -0.00042 0.02069 0.03153 0.00000 6 7 8 9 10 (PI)--O (SG)--O (PI)--V (PI)--V (SG)--V EIGENVALUES -- -0.41971 -0.18326 0.19537 0.19537 0.20534 1 1 C 1S 0.00000 0.05160 0.00000 0.00000 0.08496 2 2S 0.00000 -0.13256 0.00000 0.00000 -0.10550 3 3S 0.00000 -0.00245 0.00000 0.00000 -0.65876 4 4PX 0.00000 0.00000 0.00000 0.33360 0.00000 5 4PY 0.41011 0.00000 0.33360 0.00000 0.00000 6 4PZ 0.00000 -0.17070 0.00000 0.00000 0.19557 7 5PX 0.00000 0.00000 0.00000 0.84393 0.00000 8 5PY 0.26079 0.00000 0.84393 0.00000 0.00000 9 5PZ 0.00000 -0.00375 0.00000 0.00000 1.88190 10 6XX 0.00000 0.00361 0.00000 0.00000 0.01379 11 6YY 0.00000 0.00361 0.00000 0.00000 0.01379 12 6ZZ 0.00000 -0.00441 0.00000 0.00000 0.02163 13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 6XZ 0.00000 0.00000 0.00000 -0.03287 0.00000 15 6YZ 0.03367 0.00000 -0.03287 0.00000 0.00000 16 2 C 1S 0.00000 -0.11637 0.00000 0.00000 -0.00258 17 2S 0.00000 0.31126 0.00000 0.00000 0.09506 18 3S 0.00000 0.37829 0.00000 0.00000 -1.60263 19 4PX 0.00000 0.00000 0.00000 -0.35971 0.00000 20 4PY 0.41629 0.00000 -0.35971 0.00000 0.00000 21 4PZ 0.00000 0.52040 0.00000 0.00000 -0.07411 22 5PX 0.00000 0.00000 0.00000 -0.83692 0.00000 23 5PY 0.24656 0.00000 -0.83692 0.00000 0.00000 24 5PZ 0.00000 0.27897 0.00000 0.00000 0.54698 25 6XX 0.00000 -0.00491 0.00000 0.00000 0.01888 26 6YY 0.00000 -0.00491 0.00000 0.00000 0.01888 27 6ZZ 0.00000 0.03103 0.00000 0.00000 -0.00291 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 -0.02887 0.00000 30 6YZ -0.03556 0.00000 -0.02887 0.00000 0.00000 31 3 H 1S 0.00000 0.05393 0.00000 0.00000 0.04620 32 2S 0.00000 0.04591 0.00000 0.00000 2.69638 33 3PX 0.00000 0.00000 0.00000 0.03219 0.00000 34 3PY 0.01711 0.00000 0.03219 0.00000 0.00000 35 3PZ 0.00000 -0.00056 0.00000 0.00000 0.01289 11 12 13 14 15 (SG)--V (SG)--V (PI)--V (PI)--V (SG)--V EIGENVALUES -- 0.42376 0.51778 0.64551 0.64551 0.75277 1 1 C 1S 0.09313 -0.07183 0.00000 0.00000 0.06008 2 2S 0.05312 -0.47887 0.00000 0.00000 -0.43538 3 3S -5.47814 -0.67228 0.00000 0.00000 -0.89324 4 4PX 0.00000 0.00000 0.00000 -0.62076 0.00000 5 4PY 0.00000 0.00000 -0.62076 0.00000 0.00000 6 4PZ -0.03263 -0.24035 0.00000 0.00000 -0.07688 7 5PX 0.00000 0.00000 0.00000 0.58122 0.00000 8 5PY 0.00000 0.00000 0.58122 0.00000 0.00000 9 5PZ -3.83641 -0.38193 0.00000 0.00000 -0.64328 10 6XX 0.07063 -0.04530 0.00000 0.00000 -0.16967 11 6YY 0.07063 -0.04530 0.00000 0.00000 -0.16967 12 6ZZ -0.03583 -0.36081 0.00000 0.00000 0.13470 13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 6XZ 0.00000 0.00000 0.00000 -0.11406 0.00000 15 6YZ 0.00000 0.00000 -0.11406 0.00000 0.00000 16 2 C 1S -0.10110 -0.02228 0.00000 0.00000 -0.12647 17 2S 0.27698 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10 6XX 0.00024 0.00000 0.00000 0.00011 0.00010 11 6YY 0.00024 0.00000 0.00000 0.00011 0.00010 12 6ZZ -0.00243 0.00000 0.00000 -0.00035 -0.00020 13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 6XZ 0.00000 0.00878 0.00000 0.00000 0.00000 15 6YZ 0.00000 0.00000 0.00878 0.00000 0.00000 16 2 C 1S -0.05650 0.00000 0.00000 0.00022 0.00058 17 2S 0.11719 0.00000 0.00000 0.00391 -0.00185 18 3S 0.12949 0.00000 0.00000 0.00572 -0.00080 19 4PX 0.00000 0.10856 0.00000 0.00000 0.00000 20 4PY 0.00000 0.00000 0.10856 0.00000 0.00000 21 4PZ -0.07550 0.00000 0.00000 -0.00225 0.00140 22 5PX 0.00000 0.06430 0.00000 0.00000 0.00000 23 5PY 0.00000 0.00000 0.06430 0.00000 0.00000 24 5PZ -0.03399 0.00000 0.00000 -0.00156 0.00016 25 6XX -0.00386 0.00000 0.00000 -0.00015 0.00005 26 6YY -0.00386 0.00000 0.00000 -0.00015 0.00005 27 6ZZ 0.00606 0.00000 0.00000 0.00005 -0.00022 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 -0.00927 0.00000 0.00000 0.00000 30 6YZ 0.00000 0.00000 -0.00927 0.00000 0.00000 31 3 H 1S -0.14634 0.00000 0.00000 -0.01044 -0.00250 32 2S -0.05193 0.00000 0.00000 -0.00323 -0.00049 33 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00446 0.00000 0.00000 35 3PZ -0.00931 0.00000 0.00000 -0.00083 -0.00030 11 12 13 14 15 11 6YY 0.00010 12 6ZZ -0.00020 0.00047 13 6XY 0.00000 0.00000 0.00000 14 6XZ 0.00000 0.00000 0.00000 0.00113 15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 2 C 1S 0.00058 0.00090 0.00000 0.00000 0.00000 17 2S -0.00185 0.00297 0.00000 0.00000 0.00000 18 3S -0.00080 0.00047 0.00000 0.00000 0.00000 19 4PX 0.00000 0.00000 0.00000 0.01402 0.00000 20 4PY 0.00000 0.00000 0.00000 0.00000 0.01402 21 4PZ 0.00140 -0.00235 0.00000 0.00000 0.00000 22 5PX 0.00000 0.00000 0.00000 0.00830 0.00000 23 5PY 0.00000 0.00000 0.00000 0.00000 0.00830 24 5PZ 0.00016 -0.00001 0.00000 0.00000 0.00000 25 6XX 0.00005 -0.00008 0.00000 0.00000 0.00000 26 6YY 0.00005 -0.00008 0.00000 0.00000 0.00000 27 6ZZ -0.00022 0.00041 0.00000 0.00000 0.00000 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 -0.00120 0.00000 30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.00120 31 3 H 1S -0.00250 0.00706 0.00000 0.00000 0.00000 32 2S -0.00049 0.00161 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00058 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00058 35 3PZ -0.00030 0.00076 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 1.02245 17 2S -0.04286 0.11936 18 3S -0.05411 0.10310 0.10021 19 4PX 0.00000 0.00000 0.00000 0.17330 20 4PY 0.00000 0.00000 0.00000 0.00000 0.17330 21 4PZ 0.04143 -0.08154 -0.06880 0.00000 0.00000 22 5PX 0.00000 0.00000 0.00000 0.10264 0.00000 23 5PY 0.00000 0.00000 0.00000 0.00000 0.10264 24 5PZ 0.01374 -0.02587 -0.02573 0.00000 0.00000 25 6XX -0.00060 -0.00370 -0.00326 0.00000 0.00000 26 6YY -0.00060 -0.00370 -0.00326 0.00000 0.00000 27 6ZZ -0.00709 0.00889 0.00669 0.00000 0.00000 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 -0.01480 0.00000 30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.01480 31 3 H 1S 0.01675 -0.03819 -0.07524 0.00000 0.00000 32 2S 0.01171 -0.02283 -0.03120 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00712 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00712 35 3PZ -0.00132 0.00081 -0.00321 0.00000 0.00000 21 22 23 24 25 21 4PZ 0.05616 22 5PX 0.00000 0.06079 23 5PY 0.00000 0.00000 0.06079 24 5PZ 0.01717 0.00000 0.00000 0.00663 25 6XX 0.00249 0.00000 0.00000 0.00082 0.00012 26 6YY 0.00249 0.00000 0.00000 0.00082 0.00012 27 6ZZ -0.00630 0.00000 0.00000 -0.00162 -0.00026 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 -0.00877 0.00000 0.00000 0.00000 30 6YZ 0.00000 0.00000 -0.00877 0.00000 0.00000 31 3 H 1S 0.01900 0.00000 0.00000 0.02113 0.00156 32 2S 0.01371 0.00000 0.00000 0.00844 0.00080 33 3PX 0.00000 0.00422 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00422 0.00000 0.00000 35 3PZ -0.00123 0.00000 0.00000 0.00101 0.00001 26 27 28 29 30 26 6YY 0.00012 27 6ZZ -0.00026 0.00078 28 6XY 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 0.00126 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00126 31 3 H 1S 0.00156 0.00125 0.00000 0.00000 0.00000 32 2S 0.00080 -0.00060 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 -0.00061 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00061 35 3PZ 0.00001 0.00045 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.17607 32 2S 0.05168 0.01639 33 3PX 0.00000 0.00000 0.00029 34 3PY 0.00000 0.00000 0.00000 0.00029 35 3PZ 0.01497 0.00397 0.00000 0.00000 0.00142 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06185 2 2S -0.02158 0.28538 3 3S -0.01905 0.16500 0.20342 4 4PX 0.00000 0.00000 0.00000 0.33638 5 4PY 0.00000 0.00000 0.00000 0.00000 0.33638 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.11353 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11353 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6XX -0.00010 -0.00469 -0.00359 0.00000 0.00000 11 6YY -0.00010 -0.00469 -0.00359 0.00000 0.00000 12 6ZZ -0.00045 0.01012 0.00900 0.00000 0.00000 13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00217 -0.00066 0.00000 0.00000 17 2S -0.00250 0.03011 0.01098 0.00000 0.00000 18 3S -0.00122 0.00514 -0.02955 0.00000 0.00000 19 4PX 0.00000 0.00000 0.00000 0.06059 0.00000 20 4PY 0.00000 0.00000 0.00000 0.00000 0.06059 21 4PZ -0.00658 0.06513 0.00790 0.00000 0.00000 22 5PX 0.00000 0.00000 0.00000 0.05781 0.00000 23 5PY 0.00000 0.00000 0.00000 0.00000 0.05781 24 5PZ -0.00295 0.02874 -0.00834 0.00000 0.00000 25 6XX 0.00001 -0.00053 -0.00007 0.00000 0.00000 26 6YY 0.00001 -0.00053 -0.00007 0.00000 0.00000 27 6ZZ -0.00124 0.00691 0.00411 0.00000 0.00000 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 0.01082 0.00000 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.01082 31 3 H 1S -0.00556 0.06792 0.11686 0.00000 0.00000 32 2S -0.00142 0.01555 0.04804 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00335 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00335 35 3PZ -0.00144 0.00987 0.00588 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.40418 7 5PX 0.00000 0.13602 8 5PY 0.00000 0.00000 0.13602 9 5PZ 0.01087 0.00000 0.00000 0.00131 10 6XX 0.00000 0.00000 0.00000 0.00000 0.00020 11 6YY 0.00000 0.00000 0.00000 0.00000 0.00007 12 6ZZ 0.00000 0.00000 0.00000 0.00000 -0.00014 13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00711 0.00000 0.00000 0.00012 0.00000 17 2S 0.06630 0.00000 0.00000 0.00389 -0.00042 18 3S 0.05077 0.00000 0.00000 0.00607 -0.00009 19 4PX 0.00000 0.06207 0.00000 0.00000 0.00000 20 4PY 0.00000 0.00000 0.06207 0.00000 0.00000 21 4PZ 0.09006 0.00000 0.00000 0.00044 -0.00089 22 5PX 0.00000 0.08729 0.00000 0.00000 0.00000 23 5PY 0.00000 0.00000 0.08729 0.00000 0.00000 24 5PZ 0.00781 0.00000 0.00000 -0.00064 -0.00067 25 6XX -0.00132 0.00000 0.00000 -0.00014 0.00002 26 6YY -0.00132 0.00000 0.00000 -0.00014 0.00001 27 6ZZ 0.00284 0.00000 0.00000 0.00000 -0.00010 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00450 0.00000 0.00000 0.00000 30 6YZ 0.00000 0.00000 0.00450 0.00000 0.00000 31 3 H 1S 0.12345 0.00000 0.00000 0.01187 -0.00096 32 2S 0.02327 0.00000 0.00000 0.00349 -0.00035 33 3PX 0.00000 0.00267 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00267 0.00000 0.00000 35 3PZ 0.00761 0.00000 0.00000 0.00001 -0.00012 11 12 13 14 15 11 6YY 0.00020 12 6ZZ -0.00014 0.00096 13 6XY 0.00000 0.00000 0.00000 14 6XZ 0.00000 0.00000 0.00000 0.00227 15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00227 16 2 C 1S 0.00000 0.00040 0.00000 0.00000 0.00000 17 2S -0.00042 0.00247 0.00000 0.00000 0.00000 18 3S -0.00009 -0.00036 0.00000 0.00000 0.00000 19 4PX 0.00000 0.00000 0.00000 0.01040 0.00000 20 4PY 0.00000 0.00000 0.00000 0.00000 0.01040 21 4PZ -0.00089 0.00292 0.00000 0.00000 0.00000 22 5PX 0.00000 0.00000 0.00000 0.00403 0.00000 23 5PY 0.00000 0.00000 0.00000 0.00000 0.00403 24 5PZ -0.00067 0.00050 0.00000 0.00000 0.00000 25 6XX 0.00001 -0.00004 0.00000 0.00000 0.00000 26 6YY 0.00002 -0.00004 0.00000 0.00000 0.00000 27 6ZZ -0.00010 0.00030 0.00000 0.00000 0.00000 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 0.00106 0.00000 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00106 31 3 H 1S -0.00096 0.00844 0.00000 0.00000 0.00000 32 2S -0.00035 0.00152 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 -0.00054 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00054 35 3PZ -0.00012 0.00053 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05845 17 2S -0.02394 0.33561 18 3S -0.02734 0.25923 0.34352 19 4PX 0.00000 0.00000 0.00000 0.34659 20 4PY 0.00000 0.00000 0.00000 0.00000 0.34659 21 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PX 0.00000 0.00000 0.00000 0.10895 0.00000 23 5PY 0.00000 0.00000 0.00000 0.00000 0.10895 24 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 6XX -0.00003 -0.00565 -0.00572 0.00000 0.00000 26 6YY -0.00003 -0.00565 -0.00572 0.00000 0.00000 27 6ZZ -0.00087 0.01737 0.01715 0.00000 0.00000 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00001 -0.00068 -0.01116 0.00000 0.00000 32 2S 0.00031 -0.00379 -0.01262 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 35 3PZ 0.00000 0.00002 -0.00054 0.00000 0.00000 21 22 23 24 25 21 4PZ 0.38313 22 5PX 0.00000 0.12158 23 5PY 0.00000 0.00000 0.12158 24 5PZ 0.09528 0.00000 0.00000 0.09109 25 6XX 0.00000 0.00000 0.00000 0.00000 0.00026 26 6YY 0.00000 0.00000 0.00000 0.00000 0.00009 27 6ZZ 0.00000 0.00000 0.00000 0.00000 -0.00022 28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00138 0.00000 0.00000 -0.01321 0.00002 32 2S -0.00542 0.00000 0.00000 -0.01273 0.00014 33 3PX 0.00000 0.00043 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00043 0.00000 0.00000 35 3PZ 0.00007 0.00000 0.00000 -0.00034 0.00000 26 27 28 29 30 26 6YY 0.00026 27 6ZZ -0.00022 0.00252 28 6XY 0.00000 0.00000 0.00000 29 6XZ 0.00000 0.00000 0.00000 0.00253 30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00253 31 3 H 1S 0.00002 0.00021 0.00000 0.00000 0.00000 32 2S 0.00014 0.00004 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 35 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.35504 32 2S 0.07249 0.03489 33 3PX 0.00000 0.00000 0.00059 34 3PY 0.00000 0.00000 0.00000 0.00059 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00285 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99768 0.99890 0.99878 0.00013 2 2S 0.65568 0.33903 0.31665 0.02238 3 3S 0.50626 0.25307 0.25318 -0.00011 4 4PX 0.58248 0.29124 0.29124 0.00000 5 4PY 0.58248 0.29124 0.29124 0.00000 6 4PZ 0.77742 0.40608 0.37134 0.03474 7 5PX 0.40609 0.20305 0.20305 0.00000 8 5PY 0.40609 0.20305 0.20305 0.00000 9 5PZ 0.03714 0.01808 0.01906 -0.00098 10 6XX -0.01183 -0.00608 -0.00574 -0.00034 11 6YY -0.01183 -0.00608 -0.00574 -0.00034 12 6ZZ 0.03599 0.01802 0.01797 0.00005 13 6XY 0.00000 0.00000 0.00000 0.00000 14 6XZ 0.01722 0.00861 0.00861 0.00000 15 6YZ 0.01722 0.00861 0.00861 0.00000 16 2 C 1S 1.99714 0.99887 0.99826 0.00061 17 2S 0.68292 0.42036 0.26256 0.15780 18 3S 0.58746 0.39533 0.19213 0.20320 19 4PX 0.58864 0.29432 0.29432 0.00000 20 4PY 0.58864 0.29432 0.29432 0.00000 21 4PZ 0.62975 0.51588 0.11387 0.40201 22 5PX 0.38009 0.19005 0.19005 0.00000 23 5PY 0.38009 0.19005 0.19005 0.00000 24 5PZ 0.18387 0.17617 0.00770 0.16848 25 6XX -0.01317 -0.00757 -0.00560 -0.00197 26 6YY -0.01317 -0.00757 -0.00560 -0.00197 27 6ZZ 0.04875 0.02984 0.01891 0.01094 28 6XY 0.00000 0.00000 0.00000 0.00000 29 6XZ 0.01893 0.00946 0.00946 0.00000 30 6YZ 0.01893 0.00946 0.00946 0.00000 31 3 H 1S 0.72241 0.36316 0.35925 0.00392 32 2S 0.16321 0.08234 0.08087 0.00146 33 3PX 0.00655 0.00328 0.00328 0.00000 34 3PY 0.00655 0.00328 0.00328 0.00000 35 3PZ 0.02433 0.01217 0.01216 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 4.634833 0.919243 0.444004 2 C 0.919243 5.219501 -0.059878 3 H 0.444004 -0.059878 0.538928 Mulliken atomic charges: 1 1 C 0.001920 2 C -0.078866 3 H 0.076946 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078866 2 C -0.078866 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.047428 0.007804 0.000296 2 C 0.007804 0.934598 -0.003317 3 H 0.000296 -0.003317 0.008408 Mulliken atomic spin densities: 1 1 C 0.055528 2 C 0.939085 3 H 0.005387 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 49.3885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7447 Tot= 0.7447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8334 YY= -12.8334 ZZ= -7.9380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6318 YY= -1.6318 ZZ= 3.2636 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5135 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5099 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5099 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.6424 YYYY= -14.6424 ZZZZ= -35.5376 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8808 XXZZ= -9.7271 YYZZ= -9.7271 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032531471843D+01 E-N=-2.179436435543D+02 KE= 7.596465821717D+01 Symmetry A1 KE= 7.166421322913D+01 Symmetry A2 KE= 1.251847281254D-51 Symmetry B1 KE= 2.150222494019D+00 Symmetry B2 KE= 2.150222494019D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -11.28905 16.01354 2 (SG)--O -11.26180 16.01327 3 (SG)--O -1.02950 1.83829 4 (SG)--O -0.73153 1.22284 5 (PI)--O -0.41971 1.07511 6 (PI)--O -0.41971 1.07511 7 (SG)--O -0.18326 1.48833 8 (PI)--V 0.19537 1.00189 9 (PI)--V 0.19537 1.00189 10 (SG)--V 0.20534 0.59276 11 (SG)--V 0.42376 1.07678 12 (SG)--V 0.51778 1.13419 13 (PI)--V 0.64551 1.66542 14 (PI)--V 0.64551 1.66542 15 (SG)--V 0.75277 1.63015 16 (PI)--V 0.80367 2.26439 17 (PI)--V 0.80367 2.26439 18 (SG)--V 0.90360 1.65967 19 (DLTA)--V 1.23588 1.77278 20 (DLTA)--V 1.23588 1.77278 21 (SG)--V 1.26247 2.33402 22 (PI)--V 1.29170 1.95698 23 (PI)--V 1.29170 1.95698 24 (SG)--V 1.32557 2.50812 25 (DLTA)--V 1.66864 2.17626 26 (DLTA)--V 1.66864 2.17626 27 (PI)--V 1.81433 2.48590 28 (PI)--V 1.81433 2.48590 29 (SG)--V 2.00053 3.04043 30 (PI)--V 2.46174 3.22061 31 (PI)--V 2.46174 3.22061 32 (SG)--V 2.57219 5.01846 33 (SG)--V 2.63829 5.52949 34 (SG)--V 3.03059 6.90499 35 (SG)--V 4.61072 7.92694 Total kinetic energy from orbitals= 7.745298861090D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.16226 182.41462 65.09007 60.84697 2 C(13) 0.83446 938.08691 334.73272 312.91211 3 H(1) 0.00270 12.06532 4.30521 4.02456 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.077447 -0.077447 0.154894 2 Atom -0.421656 -0.421656 0.843311 3 Atom -0.010356 -0.010356 0.020711 -------------------------------------------------------- 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 -0.0774 -10.393 -3.708 -3.467 1.0000 0.0000 0.0000 1 C(13) Bbb -0.0774 -10.393 -3.708 -3.467 0.0000 1.0000 0.0000 Bcc 0.1549 20.785 7.417 6.933 0.0000 0.0000 1.0000 Baa -0.4217 -56.582 -20.190 -18.874 1.0000 0.0000 0.0000 2 C(13) Bbb -0.4217 -56.582 -20.190 -18.874 0.0000 1.0000 0.0000 Bcc 0.8433 113.164 40.380 37.748 0.0000 0.0000 1.0000 Baa -0.0104 -5.525 -1.972 -1.843 0.0000 1.0000 0.0000 3 H(1) Bbb -0.0104 -5.525 -1.972 -1.843 1.0000 0.0000 0.0000 Bcc 0.0207 11.051 3.943 3.686 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 28 08:02:19 2009, MaxMem= 104857600 cpu: 0.3 (Enter /usr/local/g03/l9999.exe) 1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\28-Mar-2009\0\\#P CC- PVDZ ROHF GFPRINT POP=FULL 6D 10F\\titre\\0,2\C,0,0.,0.,0.59801\C,0,0. ,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State=2-SG\HF =-76.1419687\RMSD=8.827e-05\Dipole=0.,0.,0.2930001\PG=C*V [C*(H1C1C1)] \\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 28 08:02:20 2009.