Warning: no access to tty (Bad file number). Thus no job control in this shell. Entering Gaussian System, Link 0=g03 Initial command: /usr/local/g03/g03/l1.exe /work/47827.titan/Gau-2529112.inp -scrdir=/work/47827.titan/ Entering Link 1 = /usr/local/g03/g03/l1.exe PID= 2534069. 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: SGI64-G03RevC.02 12-Jun-2004 29-Jan-2006 ****************************************** ---------------------------------------------------------------------- # HF AUG-cc-pVTZ 6D 10F SCF(Conver=10) Symmetry(PG=D2) Pop=Full GFinpu t Test ---------------------------------------------------------------------- 1/38=1/1; 2/17=6,18=5,19=4914025465764651040,40=1/2; 3/5=16,6=1,7=10,8=22,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,6=10,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ---- SiF4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 0. 0. 0. F 1.00962 0.84103 0.84103 F 1.00962 -0.84103 -0.84103 F -1.00962 0.84103 -0.84103 F -1.00962 -0.84103 0.84103 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 9 0 1.009620 0.841030 0.841030 3 9 0 1.009620 -0.841030 -0.841030 4 9 0 -1.009620 0.841030 -0.841030 5 9 0 -1.009620 -0.841030 0.841030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 F 1.560127 0.000000 3 F 1.560127 2.378792 0.000000 4 F 1.560127 2.628052 2.628052 0.000000 5 F 1.560127 2.628052 2.628052 2.378792 0.000000 Symm: InNGrp=D2 InAxis=0. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry F4Si Framework group D2[O(Si),X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 9 0 0.841030 0.841030 1.009620 3 9 0 -0.841030 -0.841030 1.009620 4 9 0 0.841030 -0.841030 -1.009620 5 9 0 -0.841030 0.841030 -1.009620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7009662 3.8515210 3.8515210 Standard basis: Aug-CC-pVTZ (6D, 10F) AO basis set in the form of general basis input: 1 0 S 11 1.00 0.000000000000 0.2549000000D+06 0.6259454587D-04 0.3819000000D+05 0.4862070436D-03 0.8690000000D+04 0.2548609738D-02 0.2462000000D+04 0.1060105144D-01 0.8048000000D+03 0.3692994503D-01 0.2913000000D+03 0.1076356905D+00 0.1136000000D+03 0.2483387413D+00 0.4675000000D+02 0.3917442532D+00 0.1982000000D+02 0.3030081137D+00 0.7708000000D+01 0.5545673652D-01 0.3340000000D+01 -0.7135272198D-02 S 11 1.00 0.000000000000 0.2549000000D+06 0.4011785433D-06 0.3819000000D+05 0.3058719263D-05 0.8690000000D+04 0.1502997647D-04 0.2462000000D+04 0.4502390871D-04 0.2913000000D+03 -0.1266002594D-02 0.1136000000D+03 -0.1006734813D-01 0.4675000000D+02 -0.4737784997D-01 0.1982000000D+02 -0.9744253676D-01 0.7708000000D+01 0.9449527074D-01 0.3340000000D+01 0.5426692785D+00 0.1402000000D+01 0.4752526204D+00 S 11 1.00 0.000000000000 0.2549000000D+06 -0.9639289733D-08 0.3819000000D+05 -0.6815112801D-07 0.8690000000D+04 -0.5430989250D-07 0.2462000000D+04 -0.2225080935D-05 0.2913000000D+03 -0.3675111577D-04 0.1136000000D+03 0.1916046946D-04 0.1982000000D+02 0.2219009176D-02 0.7708000000D+01 -0.3738426098D-02 0.3340000000D+01 -0.6219870833D-01 0.1402000000D+01 -0.3088697837D+00 0.2070000000D+00 0.1139437590D+01 S 1 1.00 0.000000000000 0.4387000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7944000000D-01 0.1000000000D+01 P 6 1.00 0.000000000000 0.4815000000D+03 0.2085549471D-02 0.1139000000D+03 0.1667619837D-01 0.3623000000D+02 0.7753893526D-01 0.1334000000D+02 0.2313987378D+00 0.5252000000D+01 0.4239367733D+00 0.2120000000D+01 0.4277947460D+00 P 6 1.00 0.000000000000 0.4815000000D+03 0.1088933479D-04 0.1139000000D+03 -0.1312701062D-03 0.1334000000D+02 -0.6072647947D-02 0.5252000000D+01 -0.3540085610D-02 0.2120000000D+01 -0.5109971270D-01 0.2528000000D+00 0.1014431383D+01 P 1 1.00 0.000000000000 0.8561000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7889000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1590000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.4810000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.3360000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.3300000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2370000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5560000000D-01 0.1000000000D+01 F 1 1.00 0.000000000000 0.1250000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 S 7 1.00 0.000000000000 0.1950000000D+05 0.9720399405D-05 0.2923000000D+04 0.6332758211D-04 0.6645000000D+03 0.2887812714D-03 0.6062000000D+02 -0.7084819492D-02 0.2142000000D+02 -0.6294853050D-01 0.7950000000D+01 -0.1638259029D+00 0.8815000000D+00 0.1071183841D+01 S 1 1.00 0.000000000000 0.2257000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3041000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 P 1 1.00 0.000000000000 0.9132000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2672000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.3107000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8550000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1917000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.9158000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7361000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2920000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7240000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 S 7 1.00 0.000000000000 0.1950000000D+05 0.9720399405D-05 0.2923000000D+04 0.6332758211D-04 0.6645000000D+03 0.2887812714D-03 0.6062000000D+02 -0.7084819492D-02 0.2142000000D+02 -0.6294853050D-01 0.7950000000D+01 -0.1638259029D+00 0.8815000000D+00 0.1071183841D+01 S 1 1.00 0.000000000000 0.2257000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3041000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 P 1 1.00 0.000000000000 0.9132000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2672000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.3107000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8550000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1917000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.9158000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7361000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2920000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7240000000D+00 0.1000000000D+01 **** 4 0 S 7 1.00 0.000000000000 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 S 7 1.00 0.000000000000 0.1950000000D+05 0.9720399405D-05 0.2923000000D+04 0.6332758211D-04 0.6645000000D+03 0.2887812714D-03 0.6062000000D+02 -0.7084819492D-02 0.2142000000D+02 -0.6294853050D-01 0.7950000000D+01 -0.1638259029D+00 0.8815000000D+00 0.1071183841D+01 S 1 1.00 0.000000000000 0.2257000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3041000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 P 1 1.00 0.000000000000 0.9132000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2672000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.3107000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8550000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1917000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.9158000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7361000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2920000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7240000000D+00 0.1000000000D+01 **** 5 0 S 7 1.00 0.000000000000 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 S 7 1.00 0.000000000000 0.1950000000D+05 0.9720399405D-05 0.2923000000D+04 0.6332758211D-04 0.6645000000D+03 0.2887812714D-03 0.6062000000D+02 -0.7084819492D-02 0.2142000000D+02 -0.6294853050D-01 0.7950000000D+01 -0.1638259029D+00 0.8815000000D+00 0.1071183841D+01 S 1 1.00 0.000000000000 0.2257000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3041000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 P 1 1.00 0.000000000000 0.9132000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2672000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.3107000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8550000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1917000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.9158000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7361000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2920000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7240000000D+00 0.1000000000D+01 **** There are 72 symmetry adapted basis functions of A symmetry. There are 69 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. There are 69 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 279 basis functions, 411 primitive gaussians, 279 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.2287113267 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 279 RedAO= T NBF= 72 69 69 69 NBsUse= 279 1.00D-06 NBFU= 72 69 69 69 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.37D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (B1) (B2) (B3) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) Virtual (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (B2) (B3) (A) (A) (B1) (A) (B1) (A) (B3) (B2) (B2) (B3) (B1) (B2) (B3) (B1) (B1) (A) (A) (B2) (B3) (A) (B2) (B3) (B1) (A) (A) (A) (B2) (B3) (B1) (B3) (B2) (B2) (B3) (B1) (B1) (A) (B1) (A) (B2) (B3) (A) (B2) (B3) (B1) (B1) (A) (A) (B2) (B3) (A) (B1) (B3) (B2) (B1) (B2) (B3) (A) (B2) (B3) (A) (B2) (B3) (B1) (A) (B1) (B1) (B3) (B2) (B1) (B3) (B2) (B1) (A) (B2) (B3) (A) (A) (B2) (B3) (B1) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (B3) (B1) (B3) (B2) (B1) (A) (A) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B1) (A) (B2) (B3) (B1) (A) (B3) (B2) (B2) (B3) (A) (B1) (B1) (B2) (B3) (A) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (A) (A) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B2) (B3) (B1) (B1) (A) (A) (B3) (B2) (A) (B1) (B3) (B2) (B3) (B2) (B1) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (B3) (B1) (B1) (B3) (B2) (A) (B1) (A) (B1) (B2) (B3) (A) (A) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (A) (A) (A) (B1) (B1) (B2) (B3) (B2) (B3) (B1) (B2) (B3) (B1) (B2) (B3) (A) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B3) (B2) (A) (B1) (B2) (B3) (B1) (A) (B2) (B3) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B1) (B1) (A) (A) (B2) (B3) (A) (B2) (B3) (B1) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. SCF Done: E(RHF) = -687.154813832 A.U. after 12 cycles Convg = 0.5052D-10 -V/T = 2.0003 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B2) (B3) (B1) (A) (A) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B1) (B3) (B2) (A) (A) (B1) (B2) (B3) (B1) (B3) (B2) Virtual (A) (B3) (B2) (B1) (A) (B1) (B3) (B2) (A) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (A) (B1) (B2) (B3) (B3) (B2) (B1) (A) (A) (A) (B2) (B3) (B1) (A) (B2) (B3) (B2) (B3) (B1) (B1) (A) (B1) (A) (B3) (B2) (A) (A) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (A) (B2) (B3) (B1) (B2) (B3) (B1) (B1) (B3) (B2) (B1) (A) (B3) (B2) (A) (A) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (B1) (B2) (B3) (B3) (B2) (B1) (B1) (A) (B3) (B2) (A) (B2) (B3) (B1) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (A) (B1) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B2) (B3) (A) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (A) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (A) (A) (B1) (B3) (B2) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B1) (A) (B1) (B3) (B2) (A) (A) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (B1) (B2) (B3) (A) (A) (B1) (B1) (B3) (B2) (A) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B3) (B2) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (B1) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B1) (A) (A) (B3) (B2) (A) (B2) (B3) (B1) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -68.93775 -26.33597 -26.33597 -26.33597 -26.33595 Alpha occ. eigenvalues -- -6.26969 -4.37920 -4.37920 -4.37846 -1.67511 Alpha occ. eigenvalues -- -1.64345 -1.63210 -1.63210 -0.86011 -0.79252 Alpha occ. eigenvalues -- -0.77650 -0.77650 -0.73907 -0.71892 -0.71343 Alpha occ. eigenvalues -- -0.71210 -0.71210 -0.67966 -0.67403 -0.67403 Alpha virt. eigenvalues -- 0.03417 0.05116 0.05116 0.05365 0.13613 Alpha virt. eigenvalues -- 0.14111 0.14342 0.14342 0.16166 0.17312 Alpha virt. eigenvalues -- 0.19387 0.19387 0.20180 0.21666 0.24328 Alpha virt. eigenvalues -- 0.24355 0.24355 0.26536 0.26881 0.26881 Alpha virt. eigenvalues -- 0.30033 0.31520 0.31520 0.34592 0.36008 Alpha virt. eigenvalues -- 0.38189 0.38489 0.40881 0.40881 0.43079 Alpha virt. eigenvalues -- 0.43079 0.45890 0.49023 0.51299 0.54117 Alpha virt. eigenvalues -- 0.57033 0.57033 0.60326 0.61032 0.61532 Alpha virt. eigenvalues -- 0.61532 0.63438 0.63438 0.64448 0.66944 Alpha virt. eigenvalues -- 0.68804 0.89735 0.92396 0.93001 0.93001 Alpha virt. eigenvalues -- 0.94991 0.95752 0.97471 0.97471 0.98534 Alpha virt. eigenvalues -- 0.99332 1.02115 1.04249 1.04249 1.06535 Alpha virt. eigenvalues -- 1.10422 1.11382 1.11382 1.13798 1.20777 Alpha virt. eigenvalues -- 1.20777 1.23265 1.24248 1.24248 1.26872 Alpha virt. eigenvalues -- 1.28366 1.28617 1.31388 1.31388 1.33215 Alpha virt. eigenvalues -- 1.35097 1.35097 1.38395 1.39783 1.41144 Alpha virt. eigenvalues -- 1.41144 1.44027 1.47718 1.55936 1.55936 Alpha virt. eigenvalues -- 1.75622 1.79939 1.80125 1.80468 1.80468 Alpha virt. eigenvalues -- 1.81725 1.84927 1.84927 1.87815 1.93640 Alpha virt. eigenvalues -- 1.98509 2.07376 2.07376 2.17375 2.17375 Alpha virt. eigenvalues -- 2.20457 2.72254 2.72838 2.73103 2.73103 Alpha virt. eigenvalues -- 2.76207 2.81536 2.81536 2.83556 2.88410 Alpha virt. eigenvalues -- 2.88410 2.88656 2.89002 2.91204 2.91532 Alpha virt. eigenvalues -- 2.91532 2.93212 2.93346 2.93881 2.95329 Alpha virt. eigenvalues -- 2.95329 2.98538 2.99015 2.99015 2.99640 Alpha virt. eigenvalues -- 3.01830 3.02845 3.02845 3.06677 3.09540 Alpha virt. eigenvalues -- 3.12440 3.12440 3.17941 3.19492 3.21643 Alpha virt. eigenvalues -- 3.21643 3.30856 3.31273 3.34809 3.42266 Alpha virt. eigenvalues -- 3.49083 3.49110 3.49110 3.55140 3.60423 Alpha virt. eigenvalues -- 3.60423 3.67835 3.73535 3.73535 3.76881 Alpha virt. eigenvalues -- 3.78886 3.85362 3.88708 3.88708 3.90987 Alpha virt. eigenvalues -- 3.94250 4.02087 4.04621 4.04621 4.08207 Alpha virt. eigenvalues -- 4.08207 4.19044 4.30638 4.30638 4.37423 Alpha virt. eigenvalues -- 4.38827 5.33535 5.33535 5.58465 7.18601 Alpha virt. eigenvalues -- 7.22380 7.22380 7.37887 7.55575 7.55575 Alpha virt. eigenvalues -- 7.56336 7.62960 7.62960 7.67374 7.67725 Alpha virt. eigenvalues -- 7.75402 7.84931 8.00674 8.00674 8.43844 Alpha virt. eigenvalues -- 8.75392 8.78605 8.80010 8.80140 8.80140 Alpha virt. eigenvalues -- 8.84994 8.84994 8.86257 8.88597 8.88772 Alpha virt. eigenvalues -- 8.89560 9.02007 9.02007 9.06018 9.10295 Alpha virt. eigenvalues -- 9.10295 9.15195 9.19725 9.28183 9.30636 Alpha virt. eigenvalues -- 9.31664 9.31664 9.31899 9.36395 9.37848 Alpha virt. eigenvalues -- 9.37848 9.37989 9.41956 9.41956 9.42882 Alpha virt. eigenvalues -- 9.44630 9.44637 9.44637 9.47884 9.48534 Alpha virt. eigenvalues -- 9.48534 9.50504 9.57022 9.57370 9.57370 Alpha virt. eigenvalues -- 9.62887 9.63047 9.63047 9.84930 9.95622 Alpha virt. eigenvalues -- 10.06938 10.06938 10.17948 15.05498 15.52417 Alpha virt. eigenvalues -- 15.52417 15.77289 18.89189 18.89189 18.94813 Alpha virt. eigenvalues -- 19.18681 19.18681 19.41271 19.42938 19.72892 Alpha virt. eigenvalues -- 19.76213 20.12699 20.35783 20.35783 22.41622 Alpha virt. eigenvalues -- 23.96660 23.96660 23.96744 24.47095 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (B2)--O (B3)--O (B1)--O (A)--O EIGENVALUES -- -68.93775 -26.33597 -26.33597 -26.33597 -26.33595 1 1 Si 1S 0.99854 0.00000 0.00000 0.00000 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10YZZ 0.00892 203 10YYZ 0.00828 204 10XYZ 0.00004 205 11S 0.01825 206 12PX 0.01955 207 12PY 0.01955 208 12PZ 0.01579 209 13XX -0.00797 210 13YY -0.00797 211 13ZZ -0.00512 212 13XY -0.00004 213 13XZ 0.00247 214 13YZ 0.00247 215 14XXX 0.03376 216 14YYY 0.03376 217 14ZZZ 0.03493 218 14XYY 0.01052 219 14XXY 0.01052 220 14XXZ 0.00962 221 14XZZ 0.01188 222 14YZZ 0.01188 223 14YYZ 0.00962 224 14XYZ 0.00022 225 5 F 1S 1.96262 226 2S 1.02391 227 3S 0.26156 228 4S 0.62875 229 5PX 0.53137 230 5PY 0.53137 231 5PZ 0.51799 232 6PX 0.77214 233 6PY 0.77214 234 6PZ 0.75767 235 7PX 0.41933 236 7PY 0.41933 237 7PZ 0.40070 238 8XX 0.00255 239 8YY 0.00255 240 8ZZ 0.00269 241 8XY 0.00012 242 8XZ 0.00018 243 8YZ 0.00018 244 9XX -0.00148 245 9YY -0.00148 246 9ZZ 0.00044 247 9XY 0.00161 248 9XZ 0.00224 249 9YZ 0.00224 250 10XXX 0.02525 251 10YYY 0.02525 252 10ZZZ 0.02563 253 10XYY 0.00841 254 10XXY 0.00841 255 10XXZ 0.00828 256 10XZZ 0.00892 257 10YZZ 0.00892 258 10YYZ 0.00828 259 10XYZ 0.00004 260 11S 0.01825 261 12PX 0.01955 262 12PY 0.01955 263 12PZ 0.01579 264 13XX -0.00797 265 13YY -0.00797 266 13ZZ -0.00512 267 13XY -0.00004 268 13XZ 0.00247 269 13YZ 0.00247 270 14XXX 0.03376 271 14YYY 0.03376 272 14ZZZ 0.03493 273 14XYY 0.01052 274 14XXY 0.01052 275 14XXZ 0.00962 276 14XZZ 0.01188 277 14YZZ 0.01188 278 14YYZ 0.00962 279 14XYZ 0.00022 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 11.357937 0.298666 0.298666 0.298666 0.298666 2 F 0.298666 9.080629 -0.014219 -0.001613 -0.001613 3 F 0.298666 -0.014219 9.080629 -0.001613 -0.001613 4 F 0.298666 -0.001613 -0.001613 9.080629 -0.014219 5 F 0.298666 -0.001613 -0.001613 -0.014219 9.080629 Mulliken atomic charges: 1 1 Si 1.447399 2 F -0.361850 3 F -0.361850 4 F -0.361850 5 F -0.361850 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 1.447399 2 F -0.361850 3 F -0.361850 4 F -0.361850 5 F -0.361850 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): <R**2>= 385.4611 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= -31.8462 YY= -31.8462 ZZ= -33.8908 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6815 YY= 0.6815 ZZ= -1.3631 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= -4.8186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.1179 YYYY= -108.1179 ZZZZ= -147.0848 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.7424 XXZZ= -44.8034 YYZZ= -44.8034 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.722287113267D+02 E-N=-2.187496875457D+03 KE= 6.869296070326D+02 Symmetry A KE= 3.106222806809D+02 Symmetry B1 KE= 1.253252540612D+02 Symmetry B2 KE= 1.254910361453D+02 Symmetry B3 KE= 1.254910361453D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -68.93775 92.23924 2 (B2)--O -26.33597 37.23776 3 (B3)--O -26.33597 37.23776 4 (B1)--O -26.33597 37.23789 5 (A)--O -26.33595 37.23816 6 (A)--O -6.26969 13.23893 7 (B3)--O -4.37920 12.19761 8 (B2)--O -4.37920 12.19761 9 (B1)--O -4.37846 12.20082 10 (A)--O -1.67511 3.66340 11 (B1)--O -1.64345 3.87152 12 (B2)--O -1.63210 3.92846 13 (B3)--O -1.63210 3.92846 14 (A)--O -0.86011 3.06539 15 (B1)--O -0.79252 3.02127 16 (B3)--O -0.77650 2.97774 17 (B2)--O -0.77650 2.97774 18 (A)--O -0.73907 2.89357 19 (A)--O -0.71892 2.97245 20 (B1)--O -0.71343 3.09222 21 (B2)--O -0.71210 3.10540 22 (B3)--O -0.71210 3.10540 23 (B1)--O -0.67966 3.23891 24 (B3)--O -0.67403 3.29856 25 (B2)--O -0.67403 3.29856 26 (A)--V 0.03417 0.14716 27 (B3)--V 0.05116 0.09331 28 (B2)--V 0.05116 0.09331 29 (B1)--V 0.05365 0.08767 30 (A)--V 0.13613 0.65561 31 (B1)--V 0.14111 0.19637 32 (B3)--V 0.14342 0.19669 33 (B2)--V 0.14342 0.19669 34 (A)--V 0.16166 0.23008 35 (A)--V 0.17312 0.27388 36 (B2)--V 0.19387 0.65127 37 (B3)--V 0.19387 0.65127 38 (B1)--V 0.20180 0.49203 39 (A)--V 0.21666 0.26904 40 (B1)--V 0.24328 0.29834 41 (B2)--V 0.24355 0.27174 42 (B3)--V 0.24355 0.27174 43 (B1)--V 0.26536 0.33698 44 (B2)--V 0.26881 0.34029 45 (B3)--V 0.26881 0.34029 46 (A)--V 0.30033 2.02847 47 (B2)--V 0.31520 1.09817 48 (B3)--V 0.31520 1.09817 49 (B1)--V 0.34592 0.76254 50 (A)--V 0.36008 0.44018 51 (A)--V 0.38189 0.51669 52 (B1)--V 0.38489 0.76621 53 (B2)--V 0.40881 0.95755 54 (B3)--V 0.40881 0.95755 55 (B3)--V 0.43079 0.78318 56 (B2)--V 0.43079 0.78318 57 (B1)--V 0.45890 1.13546 58 (A)--V 0.49023 1.58919 59 (A)--V 0.51299 1.05054 60 (A)--V 0.54117 1.38426 61 (B2)--V 0.57033 0.75756 62 (B3)--V 0.57033 0.75756 63 (B1)--V 0.60326 0.91901 64 (A)--V 0.61032 1.27878 65 (B2)--V 0.61532 0.79857 66 (B3)--V 0.61532 0.79857 67 (B2)--V 0.63438 1.34026 68 (B3)--V 0.63438 1.34026 69 (B1)--V 0.64448 0.84383 70 (B1)--V 0.66944 1.58476 71 (A)--V 0.68804 1.31036 72 (B1)--V 0.89735 1.78898 73 (A)--V 0.92396 1.43868 74 (B3)--V 0.93001 1.75452 75 (B2)--V 0.93001 1.75452 76 (A)--V 0.94991 1.71319 77 (A)--V 0.95752 1.38795 78 (B3)--V 0.97471 1.54902 79 (B2)--V 0.97471 1.54902 80 (B1)--V 0.98534 1.40818 81 (A)--V 0.99332 1.30710 82 (B1)--V 1.02115 1.88374 83 (B2)--V 1.04249 1.58948 84 (B3)--V 1.04249 1.58948 85 (A)--V 1.06535 1.51850 86 (B1)--V 1.10422 1.58524 87 (B2)--V 1.11382 1.70693 88 (B3)--V 1.11382 1.70693 89 (B1)--V 1.13798 1.33272 90 (B3)--V 1.20777 1.49324 91 (B2)--V 1.20777 1.49324 92 (A)--V 1.23265 2.17456 93 (B2)--V 1.24248 1.88612 94 (B3)--V 1.24248 1.88612 95 (B1)--V 1.26872 2.13836 96 (A)--V 1.28366 2.02508 97 (A)--V 1.28617 2.13686 98 (B2)--V 1.31388 2.23567 99 (B3)--V 1.31388 2.23567 100 (B1)--V 1.33215 2.38582 101 (B2)--V 1.35097 2.30884 102 (B3)--V 1.35097 2.30884 103 (B1)--V 1.38395 2.47619 104 (B1)--V 1.39783 2.09807 105 (B3)--V 1.41144 2.09769 106 (B2)--V 1.41144 2.09769 107 (B1)--V 1.44027 2.68376 108 (A)--V 1.47718 1.95710 109 (B3)--V 1.55936 2.94963 110 (B2)--V 1.55936 2.94963 111 (A)--V 1.75622 2.30157 112 (A)--V 1.79939 2.37467 113 (B1)--V 1.80125 2.17923 114 (B3)--V 1.80468 2.20253 115 (B2)--V 1.80468 2.20253 116 (A)--V 1.81725 2.70532 117 (B3)--V 1.84927 2.62599 118 (B2)--V 1.84927 2.62599 119 (B1)--V 1.87815 2.62242 120 (A)--V 1.93640 2.79225 121 (B1)--V 1.98509 2.49058 122 (B2)--V 2.07376 2.60479 123 (B3)--V 2.07376 2.60479 124 (B3)--V 2.17375 3.48580 125 (B2)--V 2.17375 3.48580 126 (B1)--V 2.20457 3.45603 127 (B1)--V 2.72254 3.49334 128 (A)--V 2.72838 3.29313 129 (B3)--V 2.73103 3.78385 130 (B2)--V 2.73103 3.78385 131 (A)--V 2.76207 3.46036 132 (B2)--V 2.81536 3.87990 133 (B3)--V 2.81536 3.87990 134 (B1)--V 2.83556 3.90904 135 (B2)--V 2.88410 4.22815 136 (B3)--V 2.88410 4.22815 137 (B1)--V 2.88656 3.43802 138 (A)--V 2.89002 3.88608 139 (B1)--V 2.91204 4.12953 140 (B3)--V 2.91532 3.61953 141 (B2)--V 2.91532 3.61953 142 (A)--V 2.93212 3.42364 143 (A)--V 2.93346 4.08462 144 (B1)--V 2.93881 4.25479 145 (B3)--V 2.95329 3.62216 146 (B2)--V 2.95329 3.62216 147 (B1)--V 2.98538 3.84275 148 (B3)--V 2.99015 4.22665 149 (B2)--V 2.99015 4.22665 150 (A)--V 2.99640 3.73867 151 (B1)--V 3.01830 3.90658 152 (B2)--V 3.02845 3.99761 153 (B3)--V 3.02845 3.99761 154 (A)--V 3.06677 4.26539 155 (A)--V 3.09540 4.11496 156 (B3)--V 3.12440 4.18192 157 (B2)--V 3.12440 4.18192 158 (B1)--V 3.17941 3.75047 159 (A)--V 3.19492 4.12306 160 (B3)--V 3.21643 4.57783 161 (B2)--V 3.21643 4.57783 162 (B1)--V 3.30856 4.41562 163 (A)--V 3.31273 4.42352 164 (A)--V 3.34809 5.12596 165 (A)--V 3.42266 5.39068 166 (B1)--V 3.49083 5.66777 167 (B2)--V 3.49110 5.50260 168 (B3)--V 3.49110 5.50260 169 (B1)--V 3.55140 4.39471 170 (B3)--V 3.60423 4.07096 171 (B2)--V 3.60423 4.07096 172 (A)--V 3.67835 4.87069 173 (B2)--V 3.73535 4.67484 174 (B3)--V 3.73535 4.67484 175 (B1)--V 3.76881 4.37170 176 (B1)--V 3.78886 4.14043 177 (A)--V 3.85362 4.36531 178 (B3)--V 3.88708 4.41066 179 (B2)--V 3.88708 4.41066 180 (A)--V 3.90987 5.07842 181 (A)--V 3.94250 7.15028 182 (B1)--V 4.02087 6.75921 183 (B3)--V 4.04621 4.80606 184 (B2)--V 4.04621 4.80606 185 (B3)--V 4.08207 4.65923 186 (B2)--V 4.08207 4.65923 187 (B1)--V 4.19044 4.97009 188 (B3)--V 4.30638 7.39966 189 (B2)--V 4.30638 7.39966 190 (A)--V 4.37423 9.31171 191 (B1)--V 4.38827 6.75866 192 (B3)--V 5.33535 12.28749 193 (B2)--V 5.33535 12.28749 194 (B1)--V 5.58465 12.19709 195 (A)--V 7.18601 10.65046 196 (B2)--V 7.22380 10.88600 197 (B3)--V 7.22380 10.88600 198 (B1)--V 7.37887 11.13369 199 (B2)--V 7.55575 14.70590 200 (B3)--V 7.55575 14.70590 201 (B1)--V 7.56336 14.74476 202 (B2)--V 7.62960 14.72974 203 (B3)--V 7.62960 14.72974 204 (A)--V 7.67374 14.74287 205 (B1)--V 7.67725 14.52716 206 (A)--V 7.75402 14.71510 207 (B1)--V 7.84931 13.08300 208 (B3)--V 8.00674 12.86005 209 (B2)--V 8.00674 12.86005 210 (A)--V 8.43844 12.43993 211 (A)--V 8.75392 10.29879 212 (B1)--V 8.78605 10.20780 213 (A)--V 8.80010 10.19618 214 (B3)--V 8.80140 10.20067 215 (B2)--V 8.80140 10.20067 216 (B2)--V 8.84994 10.31961 217 (B3)--V 8.84994 10.31961 218 (B1)--V 8.86257 10.45148 219 (A)--V 8.88597 10.49380 220 (B1)--V 8.88772 10.45524 221 (A)--V 8.89560 10.35252 222 (B2)--V 9.02007 11.01217 223 (B3)--V 9.02007 11.01217 224 (B1)--V 9.06018 10.75016 225 (B2)--V 9.10295 10.73739 226 (B3)--V 9.10295 10.73739 227 (A)--V 9.15195 10.83610 228 (A)--V 9.19725 10.66133 229 (B1)--V 9.28183 10.87307 230 (B1)--V 9.30636 10.95028 231 (B3)--V 9.31664 11.06952 232 (B2)--V 9.31664 11.06952 233 (A)--V 9.31899 12.69372 234 (A)--V 9.36395 12.76089 235 (B3)--V 9.37848 11.70969 236 (B2)--V 9.37848 11.70969 237 (B1)--V 9.37989 12.69190 238 (B3)--V 9.41956 12.49075 239 (B2)--V 9.41956 12.49075 240 (A)--V 9.42882 11.06982 241 (B1)--V 9.44630 12.45656 242 (B2)--V 9.44637 12.59621 243 (B3)--V 9.44637 12.59621 244 (B1)--V 9.47884 11.49539 245 (B3)--V 9.48534 11.71745 246 (B2)--V 9.48534 11.71745 247 (A)--V 9.50504 13.10276 248 (B1)--V 9.57022 12.92539 249 (B3)--V 9.57370 12.28104 250 (B2)--V 9.57370 12.28104 251 (A)--V 9.62887 13.20918 252 (B3)--V 9.63047 12.36806 253 (B2)--V 9.63047 12.36806 254 (A)--V 9.84930 13.45932 255 (B1)--V 9.95622 13.23647 256 (B3)--V 10.06938 13.79255 257 (B2)--V 10.06938 13.79255 258 (B1)--V 10.17948 13.94749 259 (A)--V 15.05498 28.78350 260 (B3)--V 15.52417 30.17551 261 (B2)--V 15.52417 30.17551 262 (B1)--V 15.77289 30.75705 263 (B3)--V 18.89189 24.71632 264 (B2)--V 18.89189 24.71632 265 (B1)--V 18.94813 24.80854 266 (B2)--V 19.18681 25.29730 267 (B3)--V 19.18681 25.29730 268 (A)--V 19.41271 25.73749 269 (B1)--V 19.42938 25.74796 270 (B1)--V 19.72892 26.59941 271 (A)--V 19.76213 26.43268 272 (A)--V 20.12699 29.20970 273 (B3)--V 20.35783 27.60043 274 (B2)--V 20.35783 27.60043 275 (A)--V 22.41622 31.90108 276 (B2)--V 23.96660 47.80176 277 (B3)--V 23.96660 47.80176 278 (B1)--V 23.96744 47.28266 279 (A)--V 24.47095 49.71018 Total kinetic energy from orbitals= 6.869296070326D+02 Test job not archived. 1\1\GINC-TITAN\SP\RHF\Aug-CC-pVTZ\F4Si1\RRL581A\29-Jan-2006\0\\# HF AU G-CC-PVTZ 6D 10F SCF(CONVER=10) SYMMETRY(PG=D2) POP=FULL GFINPUT TEST\ \SiF4\\0,1\Si,0,0.,0.,0.\F,0,1.00962,0.84103,0.84103\F,0,1.00962,-0.84 103,-0.84103\F,0,-1.00962,0.84103,-0.84103\F,0,-1.00962,-0.84103,0.841 03\\Version=SGI64-G03RevC.02\State=1-A\HF=-687.1548138\RMSD=5.052e-11\ Dipole=0.,0.,0.\PG=D02 [O(Si1),X(F4)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 22 minutes 13.8 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 29 01:12:13 2006. 1326.7u 7.6s 22:19 99% 0+0k 448+5io 0pf+0w Sun Jan 29 01:12:13 CST 2006