Entering Link 1 = C:\G03W\l1.exe PID= 3160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.05, 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., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 15-May-2009 ********************************************** %chk=C:/Ziegler/acetylene.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------- # hf geom=connectivity pop=full gfprint --------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; --------- acetylene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -1.253 4.7469 -1.6788 C 0 X1 3.8483 -1.6225 H 0 X2 Y1 -1.7288 H 0 X3 Y2 Z1 Variables: X1 -2.0468 X2 -0.5481 X3 -2.7516 Y1 5.5449 Y2 3.0505 Z1 -1.5725 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253000 4.746900 -1.678800 2 6 0 -2.046800 3.848300 -1.622500 3 1 0 -0.548100 5.544900 -1.728800 4 1 0 -2.751600 3.050500 -1.572500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.200321 0.000000 3 H 1.065921 2.266242 0.000000 4 H 2.266026 1.065705 3.331947 0.000000 Stoichiometry C2H2 Framework group C*V[C*(HCCH)] Deg. of freedom 3 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 -0.600145 2 6 0 0.000000 0.000000 0.600176 3 1 0 0.000000 0.000000 -1.666066 4 1 0 0.000000 0.000000 1.665881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.4926074 35.4926074 Standard basis: STO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 -1.134109682102 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 -1.134109682102 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C2 Shell 3 S 3 bf 6 - 6 0.000000000000 0.000000000000 1.134167955544 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C2 Shell 4 SP 3 bf 7 - 10 0.000000000000 0.000000000000 1.134167955544 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H3 Shell 5 S 3 bf 11 - 11 0.000000000000 0.000000000000 -3.148408834623 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H4 Shell 6 S 3 bf 12 - 12 0.000000000000 0.000000000000 3.148059193973 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 8 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7900874033 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 12 RedAO= T NBF= 8 0 2 2 NBsUse= 12 1.00D-06 NBFU= 8 0 2 2 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Warning! Cutoffs for single-point calculations used. 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. Keep R1 integrals in memory in canonical form, NReq= 422877. SCF Done: E(RHF) = -75.8534070604 A.U. after 4 cycles Convg = 0.8901D-05 -V/T = 2.0047 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -11.00013 -10.99715 -0.95377 -0.70530 -0.60724 Alpha occ. eigenvalues -- -0.34944 -0.34944 Alpha virt. eigenvalues -- 0.39704 0.39704 0.55252 0.72737 1.47446 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (SG)--O EIGENVALUES -- -11.00013 -10.99715 -0.95377 -0.70530 -0.60724 1 1 C 1S 0.69312 0.71071 -0.19314 -0.12279 -0.00293 2 2S 0.01688 0.02996 0.48851 0.34245 -0.05650 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00070 0.00459 0.16183 -0.26901 0.44420 6 2 C 1S 0.71053 -0.69330 -0.19317 0.12275 -0.00306 7 2S 0.01762 -0.02953 0.48857 -0.34238 -0.05609 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00059 0.00461 -0.16178 -0.26953 -0.44393 11 3 H 1S -0.00383 -0.00462 0.12621 0.33725 -0.34842 12 4 H 1S -0.00394 0.00452 0.12629 -0.33757 -0.34803 6 7 8 9 10 (PI)--O (PI)--O (PI)--V (PI)--V (SG)--V EIGENVALUES -- -0.34944 -0.34944 0.39704 0.39704 0.55252 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.17603 2 2S 0.00000 0.00000 0.00000 0.00000 1.10282 3 2PX 0.61961 0.00000 0.84655 0.00000 0.00000 4 2PY 0.00000 0.61961 0.00000 0.84655 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05445 6 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.17594 7 2S 0.00000 0.00000 0.00000 0.00000 -1.10224 8 2PX 0.61965 0.00000 -0.84652 0.00000 0.00000 9 2PY 0.00000 0.61965 0.00000 -0.84652 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05382 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.79166 12 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.79083 11 12 (SG)--V (SG)--V EIGENVALUES -- 0.72737 1.47446 1 1 C 1S 0.08541 -0.08534 2 2S -0.67712 1.03055 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.64814 1.46029 6 2 C 1S 0.08562 0.08532 7 2S -0.67867 -1.03028 8 2PX 0.00000 0.00000 9 2PY 0.00000 0.00000 10 2PZ -0.64806 1.46049 11 3 H 1S 0.91296 0.52379 12 4 H 1S 0.91392 -0.52413 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07583 2 2S -0.20649 0.72057 3 2PX 0.00000 0.00000 0.76783 4 2PY 0.00000 0.00000 0.00000 0.76783 5 2PZ 0.00651 -0.07607 0.00000 0.00000 0.59177 6 2 C 1S 0.04398 -0.12186 0.00000 0.00000 -0.13864 7 2S -0.12186 0.24800 0.00000 0.00000 0.29222 8 2PX 0.00000 0.00000 0.76788 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.76788 0.00000 10 2PZ 0.13865 -0.29221 0.00000 0.00000 -0.30170 11 3 H 1S -0.14140 0.39325 0.00000 0.00000 -0.45017 12 4 H 1S 0.03712 -0.06835 0.00000 0.00000 -0.08665 6 7 8 9 10 6 2 C 1S 2.07583 7 2S -0.20648 0.72051 8 2PX 0.00000 0.00000 0.76793 9 2PY 0.00000 0.00000 0.00000 0.76793 10 2PZ -0.00651 0.07603 0.00000 0.00000 0.59183 11 3 H 1S 0.03713 -0.06839 0.00000 0.00000 0.08668 12 4 H 1S -0.14141 0.39320 0.00000 0.00000 0.45015 11 12 11 3 H 1S 0.50220 12 4 H 1S 0.04670 0.50214 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07583 2 2S -0.05128 0.72057 3 2PX 0.00000 0.00000 0.76783 4 2PY 0.00000 0.00000 0.00000 0.76783 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.59177 6 2 C 1S 0.00000 -0.00728 0.00000 0.00000 -0.01386 7 2S -0.00728 0.11701 0.00000 0.00000 0.13299 8 2PX 0.00000 0.00000 0.23212 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.23212 0.00000 10 2PZ -0.01386 0.13298 0.00000 0.00000 0.09346 11 3 H 1S -0.00932 0.19847 0.00000 0.00000 0.21401 12 4 H 1S 0.00015 -0.00542 0.00000 0.00000 -0.00910 6 7 8 9 10 6 2 C 1S 2.07583 7 2S -0.05128 0.72051 8 2PX 0.00000 0.00000 0.76793 9 2PY 0.00000 0.00000 0.00000 0.76793 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.59183 11 3 H 1S 0.00015 -0.00542 0.00000 0.00000 -0.00909 12 4 H 1S -0.00932 0.19850 0.00000 0.00000 0.21404 11 12 11 3 H 1S 0.50220 12 4 H 1S 0.00041 0.50214 Gross orbital populations: 1 1 1 C 1S 1.99424 2 2S 1.10505 3 2PX 0.99995 4 2PY 0.99995 5 2PZ 1.00928 6 2 C 1S 1.99424 7 2S 1.10501 8 2PX 1.00005 9 2PY 1.00005 10 2PZ 1.00936 11 3 H 1S 0.89142 12 4 H 1S 0.89140 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.821271 0.898395 0.403169 -0.014364 2 C 0.898395 4.821470 -0.014364 0.403211 3 H 0.403169 -0.014364 0.502199 0.000413 4 H -0.014364 0.403211 0.000413 0.502142 Mulliken atomic charges: 1 1 C -0.108471 2 C -0.108711 3 H 0.108584 4 H 0.108598 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000113 2 C -0.000113 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 58.3523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0007 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7523 YY= -11.7523 ZZ= -7.5581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3981 YY= -1.3981 ZZ= 2.7961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0021 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5591 YYYY= -9.5591 ZZZZ= -40.5047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1864 XXZZ= -10.7250 YYZZ= -10.7250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.479008740327D+01 E-N=-2.268584546376D+02 KE= 7.549638011407D+01 Symmetry A1 KE= 7.050459070876D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.495894702656D+00 Symmetry B2 KE= 2.495894702656D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -11.00013 15.65237 2 (SG)--O -10.99715 15.65972 3 (SG)--O -0.95377 1.69009 4 (SG)--O -0.70530 1.15106 5 (SG)--O -0.60724 1.09906 6 (PI)--O -0.34944 1.24795 7 (PI)--O -0.34944 1.24795 8 (PI)--V 0.39704 1.90661 9 (PI)--V 0.39704 1.90661 10 (SG)--V 0.55252 2.47932 11 (SG)--V 0.72737 2.32141 12 (SG)--V 1.47446 4.00206 Total kinetic energy from orbitals= 7.549638011407D+01 1|1|UNPC-UNK|SP|RHF|STO-3G|C2H2|PCUSER|15-May-2009|0||# HF GEOM=CONNEC TIVITY POP=FULL GFPRINT||acetylene||0,1|C,0,-1.253,4.7469,-1.6788|C,0, -2.0468,3.8483,-1.6225|H,0,-0.5481,5.5449,-1.7288|H,0,-2.7516,3.0505,- 1.5725||Version=x86-Win32-G03RevB.05|State=1-SG|HF=-75.8534071|RMSD=8. 901e-006|Dipole=0.000194,0.0002197,-0.0000138|PG=C*V [C*(H1C1C1H1)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri May 15 12:50:53 2009.