Entering Gaussian System, Link 0=g94 Input=hcho.com Output=hcho.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-3668.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 3670. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 26-Jul-1900 *************************************** %rwf=/itchy-tmp/hcho %int=/itchy-tmp/hcho %d2e=/itchy-tmp/hcho %chk=/itchy-tmp/hcho %nproc=4 This run will use up to 4 processors. Default route: MaxDisk=1800000000 -------------------------------------------------- # mp2(full)/6-31G* freq guess=read geom=checkpoint -------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2/2; 8/6=3,8=1,9=4000,19=11,23=2,27=1800000000/1,4; 11/6=1,8=1,15=11,17=11,27=1,28=-2,29=300/1,11,10; 10/6=2,21=1/2; 8/6=4,8=1,19=11,23=2,27=1800000000/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,28=-2/2,10,12; 7/8=1,10=1,12=2,25=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=4,30=1/3; 99//99; ------------ formaldehyde ------------ Redundant internal coordinates taken from checkpointfile: /itchy-tmp/hcho.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,-0.5366001373 O,0,0.,0.,0.6835583111 H,0,0.,0.9349368549,-1.1244328324 H,0,0.,-0.9349368549,-1.1244328324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2202 calculate D2E/DX2 analyticall! ! R2 R(3,1) 1.1044 calculate D2E/DX2 analyticall! ! R3 R(4,1) 1.1044 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 122.1592 calculate D2E/DX2 analyticall! ! A2 A(2,1,4) 122.1592 calculate D2E/DX2 analyticall! ! A3 A(3,1,4) 115.6815 calculate D2E/DX2 analyticall! ! D1 D(2,4,1,3) -180. calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.536600 2 8 0.000000 0.000000 0.683558 3 1 0.000000 0.934937 -1.124433 4 1 0.000000 -0.934937 -1.124433 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.220158 0.000000 3 H 1.104380 2.035421 0.000000 4 H 1.104380 2.035421 1.869874 0.000000 Interatomic angles: O2-C1-H3=122.1592 O2-C1-H4=122.1592 H3-C1-H4=115.6815 O2-H3-H4= 62.6559 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.536600 2 8 0.000000 0.000000 0.683558 3 1 0.000000 0.934937 -1.124433 4 1 0.000000 -0.934937 -1.124433 ---------------------------------------------------------- Rotational constants (GHZ): 286.8385743 37.9640581 33.5266873 Isotopes: C-12,O-16,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.611. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions 64 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.0100828733 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.326D-03 Initial guess read from the checkpoint file: /itchy-tmp/hcho.chk Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) 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= 626219. SCF Done: E(RHF) = -113.863687068 A.U. after 1 cycles Convg = 0.3590D-09 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Spin components of T(2) and E(2): alpha-alpha T2 = 0.1196704299D-01 E2= -0.3952614060D-01 alpha-beta T2 = 0.7296184562D-01 E2= -0.2322180754D+00 beta-beta T2 = 0.1196704299D-01 E2= -0.3952614060D-01 ANorm= 0.1047327996D+01 E2= -0.3112703566D+00 EUMP2= -0.11417495742415D+03 G2DrvN: can do 4 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 8 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 81 with in-core refinement. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 15 IRICut= 15 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Form MO integral derivatives with frozen-active canonical formalism. MDV= 4000000. Discarding MO integrals. Reordered first order wavefunction length = 86528 WUsed= 370438 WInt= 2048 WEnd= 4596224 Dk804= 140608 Dk1111= 619543 Dk1112= 465088 MaxDsk= 1800000000 LAFull= 86528 LimDsk= 1800000000 NUsed= 2163366 1830438 1373296 1404350 1215282 1089238 In DefCFB: NBatch= 1, ICI= 8, ICA= 26, LFMax= 13 Large arrays: LIAPS= 961792, LIARS= 742560 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1196704299D-01 E2= -0.3952614060D-01 alpha-beta T2 = 0.7296184562D-01 E2= -0.2322180754D+00 beta-beta T2 = 0.1196704299D-01 E2= -0.3952614060D-01 ANorm= 0.1481145456D+01 E2= -0.3112703566D+00 EUMP2= -0.11417495742415D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. G2DrvN: can do 4 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 784620. DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Requested number of processors reduced to: 2 Full mass-weighted force constant matrix: Low frequencies --- 0.0010 0.0012 0.0019 19.5615 30.8294 72.4701 Low frequencies --- 1214.0390 1297.7281 1584.4610 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 B1 B2 A1 Frequencies -- 1214.0390 1297.7276 1584.4610 Red. masses -- 1.3642 1.3330 1.2264 Frc consts -- 1.1847 1.3227 1.8140 IR Inten -- 2.6539 9.9940 5.0961 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.00 0.15 0.00 0.00 0.00 -0.05 2 8 -0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.11 3 1 -0.70 0.00 0.00 0.00 -0.25 -0.65 0.00 -0.33 -0.62 4 1 -0.70 0.00 0.00 0.00 -0.25 0.65 0.00 0.33 -0.62 4 5 6 A1 A1 B2 Frequencies -- 1791.1680 3008.7821 3080.7110 Red. masses -- 4.4467 1.0452 1.1225 Frc consts -- 8.4055 5.5750 6.2769 IR Inten -- 58.5143 50.9038 137.8574 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.45 0.00 0.00 0.06 0.00 0.10 0.00 2 8 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.47 -0.38 0.00 0.61 -0.35 0.00 -0.60 0.37 4 1 0.00 0.47 -0.38 0.00 -0.61 -0.35 0.00 -0.60 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 30.01056 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 6.29184 47.53815 53.82999 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURES (KELVIN) 13.76600 1.82198 1.60902 ROTATIONAL CONSTANTS (GHZ) 286.83857 37.96406 33.52669 Zero-point vibrational energy 71637.7 (Joules/Mol) 17.12182 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 1746.72 1867.13 2279.67 2577.08 4328.94 (KELVIN) 4432.43 Zero-point correction= 0.027285 (Hartree/Particle) Thermal correction to Energy= 0.030150 Thermal correction to Enthalpy= 0.031094 Thermal correction to Gibbs Free Energy= 0.006264 Sum of electronic and zero-point Energies= -114.147672 Sum of electronic and thermal Energies= -114.144807 Sum of electronic and thermal Enthalpies= -114.143863 Sum of electronic and thermal Free Energies= -114.168693 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 18.919 6.389 52.259 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 36.130 ROTATIONAL 0.889 2.981 16.050 VIBRATIONAL 17.142 0.427 0.078 Q LOG10(Q) LN(Q) TOTAL BOT 0.131419D-02 -2.881343 -6.639960 TOTAL V=0 0.466625D+10 9.668968 22.258199 VIB (BOT) 0.283168D-12 -12.547956 -28.892736 VIB (V=0) 0.100544D+01 0.002355 0.005423 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.646207D+07 6.810372 15.681460 ROTATIONAL 0.718193D+03 2.856241 6.576739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000018542 2 8 0.000000000 0.000000000 -0.000207557 3 1 0.000000000 -0.000353900 0.000094507 4 1 0.000000000 0.000353900 0.000094507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353900 RMS 0.000161188 Internal Forces: Max 0.000349906 RMS 0.000214491 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.58590 -11.34592 -1.39402 -0.87038 -0.68680 Alpha occ. eigenvalues -- -0.64333 -0.52541 -0.43941 Alpha virt. eigenvalues -- 0.13425 0.24344 0.33159 0.37227 0.73490 Alpha virt. eigenvalues -- 0.82566 0.83260 0.94696 1.07920 1.09731 Alpha virt. eigenvalues -- 1.13028 1.26931 1.33246 1.62016 1.78383 Alpha virt. eigenvalues -- 1.79174 1.97977 2.16359 2.23690 2.43960 Alpha virt. eigenvalues -- 2.61378 2.86918 2.99394 3.27314 4.09248 Alpha virt. eigenvalues -- 4.46883 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.600077 0.522522 0.371061 0.371061 2 O 0.522522 8.013783 -0.049831 -0.049831 3 H 0.371061 -0.049831 0.596875 -0.068788 4 H 0.371061 -0.049831 -0.068788 0.596875 Total atomic charges: 1 1 C 0.135279 2 O -0.436643 3 H 0.150682 4 H 0.150682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.436643 2 O -0.436643 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 60.7442 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -2.8351 Tot= 2.8351 Quadrupole moment (Debye-Ang): XX= -11.5774 YY= -11.4725 ZZ= -11.8578 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1246 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6101 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4655 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -9.4803 YYYY= -17.2622 ZZZZ= -44.2667 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7214 XXZZ= -9.0066 YYZZ= -9.7538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.101008287333D+01 E-N=-3.302092514089D+02 KE= 1.134440311443D+02 Symmetry A1 KE= 1.032855581292D+02 Symmetry A2 KE= 7.294602798404D-31 Symmetry B1 KE= 3.461949485857D+00 Symmetry B2 KE= 6.696523529164D+00 Exact polarizability: 6.586 0.000 13.711 0.000 0.000 18.070 Approx polarizability: 6.339 0.000 10.278 0.000 0.000 17.210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.83566 R2 0.03291 0.32850 R3 0.03291 0.00517 0.32850 A1 0.01918 -0.00008 -0.01039 0.12192 A2 0.01918 -0.01039 -0.00008 -0.07578 0.12192 A3 -0.03836 0.01048 0.01048 -0.04613 -0.04613 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.09227 D1 0.00000 0.07093 Eigenvalues --- 0.07093 0.13298 0.19686 0.32417 0.33192 Eigenvalues --- 0.842831000.00000 Angle between quadratic step and forces= 24.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075036 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30577 -0.00021 0.00000 -0.00024 -0.00024 2.30552 R2 2.08697 -0.00035 0.00000 -0.00098 -0.00098 2.08600 R3 2.08697 -0.00035 0.00000 -0.00098 -0.00098 2.08600 A1 2.13208 0.00008 0.00000 0.00050 0.00050 2.13259 A2 2.13208 0.00008 0.00000 0.00050 0.00050 2.13259 A3 2.01902 -0.00015 0.00000 -0.00101 -0.00101 2.01802 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000214 0.000300 YES Maximum Displacement 0.001387 0.001800 YES RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-4.809982D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2202 -DE/DX = -0.0002 ! ! R2 R(3,1) 1.1044 -DE/DX = -0.0003 ! ! R3 R(4,1) 1.1044 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 122.1592 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 122.1592 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 115.6815 -DE/DX = -0.0002 ! ! D1 D(2,4,1,3) -180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-SHIVA\Freq\RMP2-FU\6-31G(d)\C1H2O1\GLASER\26-Jul-1900\0\\# MP 2(FULL)/6-31G* FREQ GUESS=READ GEOM=CHECKPOINT\\formaldehyde\\0,1\C,0. ,0.,-0.5366001373\O,0.,0.,0.6835583111\H,0.,0.9349368549,-1.1244328324 \H,0.,-0.9349368549,-1.1244328324\\Version=SGI-G94RevC.3\State=1-A1\HF =-113.8636871\MP2=-114.1749574\RMSD=3.590e-10\RMSF=1.612e-04\Dipole=0. ,0.,-0.8948327\DipoleDeriv=0.167907,0.,0.,0.,0.8188022,0.,0.,0.,0.8166 812,-0.3164984,0.,0.,0.,-0.4212929,0.,0.,0.,-0.653347,0.0742957,0.,0., 0.,-0.1987547,0.1051939,0.,0.1032958,-0.0816671,0.0742957,0.,0.,0.,-0. 1987547,-0.1051939,0.,-0.1032958,-0.0816671\Polar=6.5859501,0.,13.7109 151,0.,0.,18.0696504\PG=C02V [C2(C1O1),SGV(H2)]\NImag=0\\0.17651906,0. ,0.62706801,0.,0.,0.97113432,-0.05739712,0.,0.,0.01872230,0.,-0.110631 81,0.,0.,0.07446256,0.,0.,-0.75394497,0.,0.,0.83566051,-0.05956097,0., 0.,0.01933741,0.,0.,0.02021193,0.,-0.25821810,0.08763040,0.,0.01808462 ,0.01318783,0.,0.25992402,0.,0.09016628,-0.10859468,0.,0.03716017,-0.0 4085777,0.,-0.11407234,0.13910235,-0.05956097,0.,0.,0.01933741,0.,0.,0 .02001162,0.,0.,0.02021193,0.,-0.25821810,-0.08763040,0.,0.01808462,-0 .01318783,0.,-0.01979055,-0.01325411,0.,0.25992402,0.,-0.09016628,-0.1 0859468,0.,-0.03716017,-0.04085777,0.,0.01325411,0.01035010,0.,0.11407 234,0.13910235\\0.,0.,-0.00001854,0.,0.,0.00020756,0.,0.00035390,-0.00 009451,0.,-0.00035390,-0.00009451\\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 1 minutes 43.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94