Entering Link 1 = C:\G98W\l1.exe PID= 508. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 98, Revision A.9, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000 08-Aug-2006 ********************************************* %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. %chk=hcl.chk ------------------------------------------- # opt rhf/sto-3g geom=connectivity pop=full ------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --- HCl --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl H 1 B1 Variables: B1 1.29 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.29 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.290000 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 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 17 0 0.000000 0.000000 0.071667 2 1 0 0.000000 0.000000 -1.218333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 310.0218920 310.0218920 Isotopes: Cl-35,H-1 Standard basis: STO-3G (5D, 7F) There are 6 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. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 10 basis functions 30 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9736536690 Hartrees. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T NBF= 6 0 2 2 NBsUse= 10 1.00D-04 NBFU= 6 0 2 2 Projected CNDO Guess. Initial guess orbital symmetries: Occupied (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 407477. SCF Done: E(RHF) = -455.135586093 A.U. after 6 cycles Convg = 0.2059D-08 -V/T = 2.0180 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -103.72104 -10.40247 -7.84724 -7.84068 -7.84068 Alpha occ. eigenvalues -- -1.03987 -0.56109 -0.42198 -0.42198 Alpha virt. eigenvalues -- 0.39358 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (PI)--O (PI)--O EIGENVALUES -- -103.72104 -10.40247 -7.84724 -7.84068 -7.84068 1 1 Cl 1S 0.99450 -0.37706 -0.00499 0.00000 0.00000 2 2S 0.01574 1.05360 0.01414 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99024 4 2PY 0.00000 0.00000 0.00000 0.99024 0.00000 5 2PZ -0.00012 -0.01128 0.98845 0.00000 0.00000 6 3S -0.00184 0.04506 -0.00674 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03887 8 3PY 0.00000 0.00000 0.00000 0.03887 0.00000 9 3PZ 0.00026 -0.00614 0.04730 0.00000 0.00000 10 2 H 1S 0.00054 -0.01060 0.01434 0.00000 0.00000 6 7 8 9 10 (SG)--O (SG)--O (PI)--O (PI)--O (SG)--V EIGENVALUES -- -1.03987 -0.56109 -0.42198 -0.42198 0.39358 1 1 Cl 1S 0.08239 0.03096 0.00000 0.00000 -0.02521 2 2S -0.27327 -0.09475 0.00000 0.00000 0.06642 3 2PX 0.00000 0.00000 0.00000 -0.27678 0.00000 4 2PY 0.00000 0.00000 -0.27678 0.00000 0.00000 5 2PZ 0.04235 -0.20077 0.00000 0.00000 -0.22010 6 3S 0.91529 0.46811 0.00000 0.00000 -0.53390 7 3PX 0.00000 0.00000 0.00000 1.02746 0.00000 8 3PY 0.00000 0.00000 1.02746 0.00000 0.00000 9 3PZ -0.12857 0.67682 0.00000 0.00000 0.95967 10 2 H 1S 0.18308 -0.50190 0.00000 0.00000 1.14782 DENSITY MATRIX. 1 2 3 4 5 1 1 Cl 1S 2.27797 2 2S -0.81427 2.38835 3 2PX 0.00000 0.00000 2.11438 4 2PY 0.00000 0.00000 0.00000 2.11438 5 2PZ -0.00706 0.01907 0.00000 0.00000 2.03851 6 3S 0.14223 -0.49426 0.00000 0.00000 -0.12478 7 3PX 0.00000 0.00000 -0.49177 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.49177 0.00000 9 3PZ 0.02541 -0.06959 0.00000 0.00000 -0.18901 10 2 H 1S 0.00801 -0.02687 0.00000 0.00000 0.24564 6 7 8 9 10 6 3S 2.11791 7 3PX 0.00000 2.11438 8 3PY 0.00000 0.00000 2.11438 9 3PZ 0.39711 0.00000 0.00000 0.95378 10 2 H 1S -0.13590 0.00000 0.00000 -0.72498 0.57148 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.27797 2 2S -0.27995 2.38835 3 2PX 0.00000 0.00000 2.11438 4 2PY 0.00000 0.00000 0.00000 2.11438 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.03851 6 3S 0.00189 -0.10799 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.11438 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11438 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04396 10 2 H 1S 0.00006 -0.00158 0.00000 0.00000 -0.00645 6 7 8 9 10 6 3S 2.11791 7 3PX 0.00000 2.11438 8 3PY 0.00000 0.00000 2.11438 9 3PZ 0.00000 0.00000 0.00000 0.95378 10 2 H 1S -0.05657 0.00000 0.00000 0.32054 0.57148 Gross orbital populations: 1 1 1 Cl 1S 1.99997 2 2S 1.99884 3 2PX 2.00000 4 2PY 2.00000 5 2PZ 1.98811 6 3S 1.95524 7 3PX 2.00000 8 3PY 2.00000 9 3PZ 1.23036 10 2 H 1S 0.82748 Condensed to atoms (all electrons): 1 2 1 Cl 16.916513 0.256004 2 H 0.256004 0.571480 Total atomic charges: 1 1 Cl -0.172517 2 H 0.172517 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 31.6735 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.7463 Tot= 1.7463 Quadrupole moment (Debye-Ang): XX= -12.5584 YY= -12.5584 ZZ= -9.9364 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0080 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1348 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1348 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -10.4246 YYYY= -10.4246 ZZZZ= -12.5579 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4749 XXZZ= -4.3493 YYZZ= -4.3493 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.973653668992D+00 E-N=-1.091106383684D+03 KE= 4.470819644918D+02 Symmetry A1 KE= 3.610812091357D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.300037767804D+01 Symmetry B2 KE= 4.300037767804D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.019660402 2 1 0.000000000 0.000000000 0.019660402 ------------------------------------------------------------------- Cartesian Forces: Max 0.019660402 RMS 0.011350939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019660402 RMS 0.019660402 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.30863 Eigenvalues --- 0.30863 RFO step: Lambda=-1.24736489D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04486277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43775 0.01966 0.00000 0.06345 0.06345 2.50119 Item Value Threshold Converged? Maximum Force 0.019660 0.000450 NO RMS Force 0.019660 0.000300 NO Maximum Displacement 0.031723 0.001800 NO RMS Displacement 0.044863 0.001200 NO Predicted change in Energy=-6.211719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.088454 2 1 0 0.000000 0.000000 1.235120 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 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 17 0 0.000000 0.000000 0.073532 2 1 0 0.000000 0.000000 -1.250042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 294.4932664 294.4932664 Isotopes: Cl-35,H-1 Standard basis: STO-3G (5D, 7F) There are 6 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. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 10 basis functions 30 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.7967591214 Hartrees. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T NBF= 6 0 2 2 NBsUse= 10 1.00D-04 NBFU= 6 0 2 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 407477. SCF Done: E(RHF) = -455.135934030 A.U. after 5 cycles Convg = 0.3560D-08 -V/T = 2.0180 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.007961026 2 1 0.000000000 0.000000000 -0.007961026 ------------------------------------------------------------------- Cartesian Forces: Max 0.007961026 RMS 0.004596301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007961026 RMS 0.007961026 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 5.60D-01 RLast= 6.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.43536 Eigenvalues --- 0.43536 RFO step: Lambda=-5.44811592D-18. Quartic linear search produced a step of -0.30497. Iteration 1 RMS(Cart)= 0.01368172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50119 -0.00796 -0.01935 0.00000 -0.01935 2.48184 Item Value Threshold Converged? Maximum Force 0.007961 0.000450 NO RMS Force 0.007961 0.000300 NO Maximum Displacement 0.009674 0.001800 NO RMS Displacement 0.013682 0.001200 NO Predicted change in Energy=-8.149410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.068412 2 1 0 0.000000 0.000000 1.244923 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 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 17 0 0.000000 0.000000 0.072963 2 1 0 0.000000 0.000000 -1.240372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 299.1030043 299.1030043 Isotopes: Cl-35,H-1 Standard basis: STO-3G (5D, 7F) There are 6 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. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 10 basis functions 30 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.8497478033 Hartrees. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T NBF= 6 0 2 2 NBsUse= 10 1.00D-04 NBFU= 6 0 2 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 407477. SCF Done: E(RHF) = -455.136011655 A.U. after 5 cycles Convg = 0.1198D-08 -V/T = 2.0180 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000001955 2 1 0.000000000 0.000000000 0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001955 RMS 0.000001955 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 Trust test= 9.53D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.41155 Eigenvalues --- 0.41155 RFO step: Lambda=-3.67273486D-18. Quartic linear search produced a step of -0.00024. Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48184 0.00000 0.00000 0.00000 0.00000 2.48185 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.423579D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3133 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.072963 2 1 0 0.000000 0.000000 1.240372 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 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 17 0 0.000000 0.000000 0.072963 2 1 0 0.000000 0.000000 -1.240372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 299.1030043 299.1030043 Isotopes: Cl-35,H-1 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -103.71879 -10.40017 -7.84482 -7.83847 -7.83847 Alpha occ. eigenvalues -- -1.03426 -0.55577 -0.42021 -0.42021 Alpha virt. eigenvalues -- 0.37781 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (PI)--O (PI)--O EIGENVALUES -- -103.71879 -10.40017 -7.84482 -7.83847 -7.83847 1 1 Cl 1S 0.99450 -0.37707 -0.00485 0.00000 0.00000 2 2S 0.01574 1.05362 0.01374 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99024 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99024 5 2PZ -0.00012 -0.01098 0.98850 0.00000 0.00000 6 3S -0.00183 0.04479 -0.00637 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03888 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03888 9 3PZ 0.00025 -0.00585 0.04697 0.00000 0.00000 10 2 H 1S 0.00052 -0.01027 0.01394 0.00000 0.00000 6 7 8 9 10 (SG)--O (SG)--O (PI)--O (PI)--O (SG)--V EIGENVALUES -- -1.03426 -0.55577 -0.42021 -0.42021 0.37781 1 1 Cl 1S 0.08270 0.03015 0.00000 0.00000 -0.02472 2 2S -0.27410 -0.09244 0.00000 0.00000 0.06595 3 2PX 0.00000 0.00000 0.00000 -0.27678 0.00000 4 2PY 0.00000 0.00000 -0.27678 0.00000 0.00000 5 2PZ 0.04037 -0.20073 0.00000 0.00000 -0.21913 6 3S 0.92206 0.45382 0.00000 0.00000 -0.51206 7 3PX 0.00000 0.00000 0.00000 1.02746 0.00000 8 3PY 0.00000 0.00000 1.02746 0.00000 0.00000 9 3PZ -0.12330 0.67973 0.00000 0.00000 0.94600 10 2 H 1S 0.17757 -0.50417 0.00000 0.00000 1.12772 DENSITY MATRIX. 1 2 3 4 5 1 1 Cl 1S 2.27799 2 2S -0.81432 2.38844 3 2PX 0.00000 0.00000 2.11438 4 2PY 0.00000 0.00000 0.00000 2.11438 5 2PZ -0.00698 0.01902 0.00000 0.00000 2.03836 6 3S 0.14253 -0.49523 0.00000 0.00000 -0.12133 7 3PX 0.00000 0.00000 -0.49177 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.49177 0.00000 9 3PZ 0.02505 -0.06911 0.00000 0.00000 -0.18986 10 2 H 1S 0.00761 -0.02538 0.00000 0.00000 0.24452 6 7 8 9 10 6 3S 2.11641 7 3PX 0.00000 2.11438 8 3PY 0.00000 0.00000 2.11438 9 3PZ 0.38844 0.00000 0.00000 0.95895 10 2 H 1S -0.13124 0.00000 0.00000 -0.72776 0.57204 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.27799 2 2S -0.27996 2.38844 3 2PX 0.00000 0.00000 2.11438 4 2PY 0.00000 0.00000 0.00000 2.11438 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.03836 6 3S 0.00189 -0.10820 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.11438 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11438 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04416 10 2 H 1S 0.00006 -0.00142 0.00000 0.00000 -0.00606 6 7 8 9 10 6 3S 2.11641 7 3PX 0.00000 2.11438 8 3PY 0.00000 0.00000 2.11438 9 3PZ 0.00000 0.00000 0.00000 0.95895 10 2 H 1S -0.05307 0.00000 0.00000 0.31483 0.57204 Gross orbital populations: 1 1 1 Cl 1S 1.99997 2 2S 1.99886 3 2PX 2.00000 4 2PY 2.00000 5 2PZ 1.98813 6 3S 1.95703 7 3PX 2.00000 8 3PY 2.00000 9 3PZ 1.22963 10 2 H 1S 0.82638 Condensed to atoms (all electrons): 1 2 1 Cl 16.919288 0.254334 2 H 0.254334 0.572044 Total atomic charges: 1 1 Cl -0.173622 2 H 0.173622 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 31.8253 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.7650 Tot= 1.7650 Quadrupole moment (Debye-Ang): XX= -12.5631 YY= -12.5631 ZZ= -9.8556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1496 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1299 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1299 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -10.4305 YYYY= -10.4305 ZZZZ= -12.5047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4768 XXZZ= -4.3872 YYZZ= -4.3872 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.849747803270D+00 E-N=-1.090902929567D+03 KE= 4.470737696306D+02 Symmetry A1 KE= 3.610730142745D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.300037767804D+01 Symmetry B2 KE= 4.300037767804D+01 Final structure in terms of initial Z-matrix: Cl H,1,B1 Variables: B1=1.31333496 1|1|UNPC-UNK|FOpt|RHF|STO-3G|Cl1H1|PCUSER|08-Aug-2006|0||# OPT RHF/STO -3G GEOM=CONNECTIVITY POP=FULL||Title Card Required||0,1|Cl,0.,0.,-0.0 729630531|H,0.,0.,1.2403719033||Version=x86-Win32-G98RevA.9|State=1-SG |HF=-455.1360117|RMSD=1.198e-009|RMSF=1.129e-006|Dipole=0.,0.,0.694411 1|PG=C*V [C*(H1Cl1)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98.