Entering Link 1 = L1.EXE PID= 3422. 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 B.2, 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, 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: 486-Windows-G94RevB.2 3-May-1995 17-Dec-1995 *********************************************** %chk=421m Default route: MaxDisk=209715200 ------------------- # HF/4-21G FOPT MP2 ------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,14=103,17=6,18=5/2; 3/5=5,6=4,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,10=1,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=5,6=4,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=5,6=4,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ---- CH3F ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F C 1 R2 H 2 R3 1 A3 H 2 R4 1 A4 3 D4 0 H 2 R5 1 A5 3 D5 0 Variables: R2 1.479 R3 1.07284 R4 1.07365 R5 1.07307 A3 105.7878 A4 105.71563 A5 104.66982 D4 119.52987 D5 -120.24791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.479 estimate D2E/DX2 ! ! R2 R(3,2) 1.0728 estimate D2E/DX2 ! ! R3 R(4,2) 1.0737 estimate D2E/DX2 ! ! R4 R(5,2) 1.0731 estimate D2E/DX2 ! ! A1 A(1,2,3) 105.7878 estimate D2E/DX2 ! ! A2 A(1,2,4) 105.7156 estimate D2E/DX2 ! ! A3 A(3,2,4) 112.5109 estimate D2E/DX2 ! ! A4 A(1,2,5) 104.6698 estimate D2E/DX2 ! ! A5 A(3,2,5) 113.5804 estimate D2E/DX2 ! ! A6 A(4,2,5) 113.5874 estimate D2E/DX2 ! ! D1 D(4,2,1,3) 119.5299 estimate D2E/DX2 ! ! D2 D(5,2,1,3) -120.2479 estimate D2E/DX2 ! ! D3 D(5,2,1,4) 120.2222 estimate D2E/DX2 ! ! D4 D(5,2,3,4) -130.8066 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.478996 3 1 1.032366 0.000000 1.770889 4 1 -0.509397 0.899262 1.769809 5 1 -0.522930 -0.896758 1.750749 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.478996 0.000000 3 H 2.049835 1.072837 0.000000 4 H 2.049483 1.073653 1.784855 0.000000 5 H 2.035375 1.073070 1.795417 1.796172 0.000000 Stoichiometry CH3F Framework group C1[X(CH3F)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 -0.786966 -0.001703 0.000101 2 6 0.692026 0.001729 0.000032 3 1 0.985102 -0.489836 0.907474 4 1 0.984068 -0.545164 -0.876523 5 1 0.961369 1.039951 -0.032053 ---------------------------------------------------------- Rotational constants (GHZ): 156.1417415 23.3943276 23.3661145 Isotopes: F-19,C-12,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 24 symmetry adapted basis functions of A 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. 24 basis functions 41 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0694905568 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.376D-02 Projected INDO Guess. 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= 463721. SCF Done: E(RHF) = -138.708584686 A.U. after 12 cycles Convg = 0.4641D-09 -V/T = 2.0010 S**2 = 0.0000 Range of M.O.s used for correlation: 3 24 NBasis= 24 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 22 NOA= 7 NOB= 7 NVA= 15 NVB= 15 Fully direct method. JobTyp=1 Pass 1: I= 3 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5853668456D-02 E2= -0.2354929380D-01 alpha-beta T2 = 0.4521465563D-01 E2= -0.1632862780D+00 beta-beta T2 = 0.5853668456D-02 E2= -0.2354929380D-01 ANorm= 0.1028067115D+01 E2 = -0.2103848656D+00 EUMP2 = -0.13891896955130D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 446525. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000701389 0.001054953 0.013600591 2 6 -0.000415733 0.000380324 -0.052513648 3 1 0.008989623 -0.001114978 0.012313605 4 1 -0.005127967 0.006747963 0.012254381 5 1 -0.004147312 -0.007068263 0.014345072 ------------------------------------------------------------------- Cartesian Forces: Max 0.052513648 RMS 0.015648654 Internal Forces: Max 0.013600591 RMS 0.008097485 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -26.23047 -11.30676 -1.51924 -0.95740 -0.65984 Alpha occ. eigenvalues -- -0.65793 -0.59334 -0.52004 -0.51929 Alpha virt. eigenvalues -- 0.26797 0.31525 0.33687 0.33760 0.92497 Alpha virt. eigenvalues -- 0.92834 0.93391 1.23963 1.31672 1.31952 Alpha virt. eigenvalues -- 1.83316 2.35109 2.35159 2.50785 3.89832 Condensed to atoms (all electrons): 1 2 3 4 5 1 F 9.276277 0.200287 -0.023349 -0.023383 -0.024151 2 C 0.200287 4.968926 0.350347 0.350469 0.352398 3 H -0.023349 0.350347 0.527232 -0.032428 -0.030764 4 H -0.023383 0.350469 -0.032428 0.527210 -0.030685 5 H -0.024151 0.352398 -0.030764 -0.030685 0.522875 Total atomic charges: 1 1 F -0.405680 2 C -0.222427 3 H 0.208963 4 H 0.208817 5 H 0.210328 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.405680 2 C 0.405680 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 77.9449 Charge= 0.0000 electrons Dipole moment (Debye): X= 2.5834 Y= 0.0047 Z= 0.0002 Tot= 2.5834 Quadrupole moment (Debye-Ang): XX= -12.2313 YY= -11.4055 ZZ= -11.4509 XY= -0.0209 XZ= 0.0017 YZ= -0.0009 Octapole moment (Debye-Ang**2): XXX= -4.4385 YYY= 0.6491 ZZZ= 0.0598 XYY= -1.3509 XXY= -0.0365 XXZ= 0.0034 XZZ= -1.3720 YZZ= -0.6402 YYZ= -0.0593 XYZ= -0.0005 Hexadecapole moment (Debye-Ang**3): XXXX= -52.4162 YYYY= -14.9276 ZZZZ= -14.9460 XXXY= -0.0557 XXXZ= 0.0063 YYYX= 0.6891 YYYZ= -0.0030 ZZZX= 0.0647 ZZZY= -0.0005 XXYY= -10.8699 XXZZ= -10.8557 YYZZ= -4.9839 XXYZ= -0.0007 YYXZ= -0.0636 ZZXY= -0.6907 N-N= 3.606949055679D+01 E-N=-4.022013800473D+02 KE= 1.385738794438D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34685 R2 0.00000 0.36874 R3 0.00000 0.00000 0.36772 R4 0.00000 0.00000 0.00000 0.36845 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00382 D2 0.00000 0.00382 D3 0.00000 0.00000 0.00382 D4 0.00000 0.00000 0.00000 0.00462 Eigenvalues --- 0.05512 0.06534 0.07801 0.16000 0.16000 Eigenvalues --- 0.34685 0.36772 0.36845 0.368741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.88891355D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03696665 RMS(Int)= 0.00442413 Iteration 2 RMS(Cart)= 0.00269759 RMS(Int)= 0.00348383 Iteration 3 RMS(Cart)= 0.00013092 RMS(Int)= 0.00347262 Iteration 4 RMS(Cart)= 0.00001109 RMS(Int)= 0.00347122 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00347120 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 2.79490 -0.01360 0.00000 -0.03856 -0.03856 2.75634 R2 2.02737 0.01200 0.00000 0.03203 0.03203 2.05940 R3 2.02891 0.01140 0.00000 0.03052 0.03052 2.05943 R4 2.02781 0.01156 0.00000 0.03088 0.03088 2.05869 A1 1.84635 0.00466 0.00000 0.05950 0.06005 1.90640 A2 1.84509 0.00347 0.00000 0.06076 0.06192 1.90701 A3 1.96369 -0.00403 0.00000 -0.04860 -0.05381 1.90988 A4 1.82683 0.00714 0.00000 0.08197 0.08285 1.90968 A5 1.98235 -0.00596 0.00000 -0.06286 -0.06871 1.91364 A6 1.98247 -0.00278 0.00000 -0.05759 -0.06531 1.91716 D1 2.08619 -0.00068 0.00000 0.00249 0.00251 2.08870 D2 -2.09872 0.00119 0.00000 0.00446 0.00382 -2.09490 D3 2.09827 0.00187 0.00000 0.00197 0.00131 2.09958 D4 -2.28301 0.01325 0.00000 0.18587 0.17922 -2.10379 Item Value Threshold Converged? Maximum Force 0.013601 0.000450 NO RMS Force 0.008097 0.000300 NO Maximum Displacement 0.093201 0.001800 NO RMS Displacement 0.037920 0.001200 NO Predicted change in Energy=-2.963165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 0.004152 0.006366 -0.815855 2 6 -0.001383 -0.000877 0.642708 3 1 1.026238 -0.004847 1.005501 4 1 -0.510175 0.892278 1.004760 5 1 -0.518805 -0.891111 0.998489 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.458592 0.000000 3 H 2.088570 1.089789 0.000000 4 H 2.089022 1.089805 1.779156 0.000000 5 H 2.090645 1.089413 1.781199 1.783421 0.000000 Stoichiometry CH3F Framework group C1[X(CH3F)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 -0.789330 0.000072 0.000005 2 6 0.669262 0.000510 -0.000440 3 1 1.028548 -0.255975 0.995938 4 1 1.028806 -0.738011 -0.716674 5 1 1.031039 0.990277 -0.276666 ---------------------------------------------------------- Rotational constants (GHZ): 158.0435072 23.4250976 23.4154997 Isotopes: F-19,C-12,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 24 symmetry adapted basis functions of A 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. 24 basis functions 41 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.0619878582 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.489D-02 Initial guess read from the read-write file: 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= 463721. SCF Done: E(RHF) = -138.710821954 A.U. after 10 cycles Convg = 0.5742D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 3 24 NBasis= 24 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 22 NOA= 7 NOB= 7 NVA= 15 NVB= 15 Fully direct method. JobTyp=1 Pass 1: I= 3 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5946084417D-02 E2= -0.2370507860D-01 alpha-beta T2 = 0.4566842353D-01 E2= -0.1641161112D+00 beta-beta T2 = 0.5946084417D-02 E2= -0.2370507860D-01 ANorm= 0.1028377651D+01 E2 = -0.2115262684D+00 EUMP2 = -0.13892234822269D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 446525. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000232200 -0.000263093 0.015512142 2 6 0.000831618 0.000799845 -0.017234136 3 1 0.001513286 -0.000260499 0.000601215 4 1 -0.001116371 0.000973372 0.000608294 5 1 -0.000996332 -0.001249625 0.000512486 ------------------------------------------------------------------- Cartesian Forces: Max 0.017234136 RMS 0.006039848 Internal Forces: Max 0.015514026 RMS 0.004215376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.14D+00 RLast= 2.50D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31738 R2 0.03053 0.36620 R3 0.02902 -0.00236 0.36553 R4 0.02938 -0.00264 -0.00245 0.36573 A1 0.02337 -0.01000 -0.00948 -0.00972 0.14841 A2 0.02361 -0.01295 -0.01228 -0.01253 -0.01310 A3 -0.02099 0.00870 0.00825 0.00846 0.01027 A4 0.03267 -0.01147 -0.01086 -0.01118 -0.01498 A5 -0.02704 0.00981 0.00929 0.00956 0.01255 A6 -0.02456 0.01555 0.01476 0.01502 0.01464 D1 -0.00036 -0.00208 -0.00198 -0.00198 -0.00091 D2 0.00046 0.00229 0.00218 0.00218 0.00098 D3 0.00082 0.00436 0.00416 0.00416 0.00190 D4 0.00678 0.02496 0.02379 0.02381 0.01025 A2 A3 A4 A5 A6 A2 0.14564 A3 0.01165 0.15090 A4 -0.01732 0.01324 0.14100 A5 0.01446 -0.01110 0.01597 0.14658 A6 0.01576 -0.01305 0.01961 -0.01634 0.14290 D1 -0.00068 0.00084 -0.00149 0.00120 0.00053 D2 0.00073 -0.00091 0.00162 -0.00131 -0.00056 D3 0.00141 -0.00175 0.00310 -0.00251 -0.00109 D4 0.00723 -0.00951 0.01709 -0.01380 -0.00523 D1 D2 D3 D4 D1 0.00402 D2 -0.00023 0.00408 D3 -0.00043 0.00048 0.00473 D4 -0.00261 0.00293 0.00554 0.03822 Eigenvalues --- 0.05138 0.05853 0.07827 0.15826 0.16038 Eigenvalues --- 0.29262 0.36799 0.36860 0.397031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.08866767D-04. Quartic linear search produced a step of 0.13992. Iteration 1 RMS(Cart)= 0.01095194 RMS(Int)= 0.00053990 Iteration 2 RMS(Cart)= 0.00006629 RMS(Int)= 0.00053593 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00053592 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 2.75634 -0.01551 -0.00540 -0.05069 -0.05608 2.70026 R2 2.05940 0.00163 0.00448 0.00471 0.00919 2.06859 R3 2.05943 0.00152 0.00427 0.00440 0.00868 2.06811 R4 2.05869 0.00166 0.00432 0.00483 0.00915 2.06784 A1 1.90640 0.00014 0.00840 0.00237 0.01073 1.91713 A2 1.90701 0.00012 0.00866 0.00078 0.00958 1.91659 A3 1.90988 0.00015 -0.00753 0.00338 -0.00490 1.90497 A4 1.90968 -0.00025 0.01159 -0.00356 0.00815 1.91783 A5 1.91364 0.00001 -0.00961 -0.00037 -0.01077 1.90286 A6 1.91716 -0.00017 -0.00914 -0.00258 -0.01288 1.90428 D1 2.08870 0.00034 0.00035 0.00601 0.00644 2.09514 D2 -2.09490 0.00005 0.00053 0.00116 0.00159 -2.09332 D3 2.09958 -0.00029 0.00018 -0.00485 -0.00485 2.09473 D4 -2.10379 0.00011 0.02508 0.00129 0.02519 -2.07860 Item Value Threshold Converged? Maximum Force 0.015514 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.031983 0.001800 NO RMS Displacement 0.010945 0.001200 NO Predicted change in Energy=-4.528144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 0.002200 0.003436 -0.772392 2 6 -0.001758 -0.002500 0.656506 3 1 1.026854 -0.008983 1.030911 4 1 -0.513986 0.889703 1.029733 5 1 -0.520597 -0.893279 1.023539 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.428916 0.000000 3 H 2.074120 1.094652 0.000000 4 H 2.073541 1.094396 1.783767 0.000000 5 H 2.074315 1.094255 1.782312 1.783006 0.000000 Stoichiometry CH3F Framework group C1[X(CH3F)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 -0.776384 -0.000085 0.000059 2 6 0.652531 0.000148 -0.000035 3 1 1.024183 -0.738261 -0.717594 4 1 1.023286 0.991017 -0.280076 5 1 1.024805 -0.252881 0.997353 ---------------------------------------------------------- Rotational constants (GHZ): 157.7304870 24.1772931 24.1738013 Isotopes: F-19,C-12,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 24 symmetry adapted basis functions of A 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. 24 basis functions 41 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.4807638542 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.498D-02 Initial guess read from the read-write file: 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= 463721. SCF Done: E(RHF) = -138.711944294 A.U. after 11 cycles Convg = 0.6370D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 3 24 NBasis= 24 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 22 NOA= 7 NOB= 7 NVA= 15 NVB= 15 Fully direct method. JobTyp=1 Pass 1: I= 3 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5904087348D-02 E2= -0.2364210024D-01 alpha-beta T2 = 0.4517100011D-01 E2= -0.1635442248D+00 beta-beta T2 = 0.5904087348D-02 E2= -0.2364210024D-01 ANorm= 0.1028094925D+01 E2 = -0.2108284252D+00 EUMP2 = -0.13892277271924D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 446525. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000002462 -0.000066535 -0.001446243 2 6 0.000219663 0.000027840 0.002037639 3 1 -0.000916850 0.000137840 -0.000245919 4 1 0.000451880 -0.000691384 -0.000109227 5 1 0.000247769 0.000592239 -0.000236250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037639 RMS 0.000747406 Internal Forces: Max 0.001445942 RMS 0.000547448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 9.37D-01 RLast= 6.83D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33856 R2 0.01524 0.37176 R3 0.01577 0.00259 0.36992 R4 0.01809 0.00190 0.00155 0.36933 A1 0.01671 -0.00825 -0.00789 -0.00817 0.14879 A2 0.01265 -0.01046 -0.00998 -0.01021 -0.01271 A3 -0.00971 0.00626 0.00597 0.00614 0.00993 A4 0.01398 -0.00715 -0.00687 -0.00717 -0.01426 A5 -0.01839 0.00757 0.00725 0.00757 0.01207 A6 -0.01461 0.01320 0.01259 0.01285 0.01424 D1 -0.00784 -0.00032 -0.00035 -0.00033 -0.00063 D2 0.00164 0.00217 0.00205 0.00201 0.00103 D3 0.00949 0.00249 0.00240 0.00234 0.00166 D4 0.03294 0.02034 0.01932 0.01889 0.01015 A2 A3 A4 A5 A6 A2 0.14578 A3 0.01161 0.15084 A4 -0.01696 0.01303 0.14181 A5 0.01399 -0.01069 0.01511 0.14717 A6 0.01554 -0.01292 0.01913 -0.01585 0.14318 D1 -0.00060 0.00082 -0.00124 0.00086 0.00040 D2 0.00090 -0.00110 0.00189 -0.00138 -0.00070 D3 0.00150 -0.00192 0.00313 -0.00224 -0.00110 D4 0.00869 -0.01124 0.01915 -0.01376 -0.00633 D1 D2 D3 D4 D1 0.00404 D2 -0.00009 0.00402 D3 -0.00032 0.00029 0.00443 D4 -0.00138 0.00216 0.00355 0.02851 Eigenvalues --- 0.05071 0.05748 0.07876 0.15832 0.16066 Eigenvalues --- 0.33066 0.36799 0.36880 0.391721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80743709D-06. Quartic linear search produced a step of -0.09041. Iteration 1 RMS(Cart)= 0.00146073 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000561 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 2.70026 0.00145 0.00507 -0.00064 0.00443 2.70469 R2 2.06859 -0.00095 -0.00083 -0.00183 -0.00266 2.06593 R3 2.06811 -0.00081 -0.00078 -0.00154 -0.00232 2.06579 R4 2.06784 -0.00068 -0.00083 -0.00117 -0.00199 2.06585 A1 1.91713 0.00006 -0.00097 0.00102 0.00006 1.91718 A2 1.91659 0.00018 -0.00087 0.00147 0.00061 1.91719 A3 1.90497 -0.00016 0.00044 -0.00110 -0.00065 1.90432 A4 1.91783 -0.00010 -0.00074 -0.00019 -0.00092 1.91691 A5 1.90286 0.00006 0.00097 0.00017 0.00115 1.90401 A6 1.90428 -0.00004 0.00116 -0.00141 -0.00023 1.90405 D1 2.09514 -0.00004 -0.00058 0.00020 -0.00039 2.09475 D2 -2.09332 -0.00004 -0.00014 -0.00073 -0.00087 -2.09419 D3 2.09473 0.00000 0.00044 -0.00093 -0.00049 2.09424 D4 -2.07860 0.00010 -0.00228 0.00225 -0.00001 -2.07861 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.002975 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-6.074731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 0.002112 0.002796 -0.777949 2 6 -0.001684 -0.002673 0.653297 3 1 1.025630 -0.008591 1.027162 4 1 -0.513213 0.888440 1.026491 5 1 -0.520554 -0.892529 1.019382 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.431262 0.000000 3 H 2.075125 1.093244 0.000000 4 H 2.075073 1.093169 1.781208 0.000000 5 H 2.074894 1.093201 1.781036 1.780998 0.000000 Stoichiometry CH3F Framework group C1[X(CH3F)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 0.777473 0.000005 -0.000012 2 6 -0.653789 -0.000010 -0.000033 3 1 -1.024951 0.931485 -0.435624 4 1 -1.024913 -0.843142 -0.588601 5 1 -1.024660 -0.088330 1.024536 ---------------------------------------------------------- Rotational constants (GHZ): 158.0756215 24.1155439 24.1150107 Isotopes: F-19,C-12,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 24 symmetry adapted basis functions of A 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. 24 basis functions 41 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.4553025677 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.488D-02 Initial guess read from the read-write file: 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= 463721. SCF Done: E(RHF) = -138.711931866 A.U. after 12 cycles Convg = 0.4135D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 3 24 NBasis= 24 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 22 NOA= 7 NOB= 7 NVA= 15 NVB= 15 Fully direct method. JobTyp=1 Pass 1: I= 3 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5906305712D-02 E2= -0.2364602998D-01 alpha-beta T2 = 0.4517899053D-01 E2= -0.1635550894D+00 beta-beta T2 = 0.5906305712D-02 E2= -0.2364602998D-01 ANorm= 0.1028100969D+01 E2 = -0.2108471494D+00 EUMP2 = -0.13892277901521D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 446525. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000011688 0.000020597 0.000066258 2 6 0.000007873 -0.000067525 0.000131187 3 1 -0.000041735 0.000022269 -0.000081697 4 1 0.000016666 0.000013458 -0.000065063 5 1 0.000005508 0.000011200 -0.000050685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131187 RMS 0.000053611 Internal Forces: Max 0.000067277 RMS 0.000040302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.04D+00 RLast= 6.35D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36206 R2 0.01212 0.35960 R3 0.00854 -0.00490 0.36613 R4 0.01331 -0.00503 -0.00225 0.36569 A1 0.01207 -0.00535 -0.00589 -0.00647 0.14707 A2 0.01021 -0.00908 -0.00971 -0.00993 -0.01479 A3 -0.00772 0.00589 0.00645 0.00651 0.01187 A4 0.00101 -0.00439 -0.00438 -0.00543 -0.01673 A5 -0.01931 0.01116 0.01035 0.01019 0.01257 A6 0.00308 0.00193 0.00334 0.00531 0.01750 D1 -0.00885 -0.00175 -0.00157 -0.00149 -0.00085 D2 0.00064 0.00297 0.00283 0.00267 0.00100 D3 0.00949 0.00472 0.00439 0.00416 0.00185 D4 0.05899 0.00963 0.00998 0.01204 0.01318 A2 A3 A4 A5 A6 A2 0.14378 A3 0.01353 0.14894 A4 -0.02057 0.01671 0.13864 A5 0.01466 -0.01159 0.01730 0.14592 A6 0.01995 -0.01686 0.02120 -0.01631 0.13844 D1 -0.00069 0.00104 -0.00173 0.00147 0.00014 D2 0.00067 -0.00091 0.00201 -0.00141 -0.00072 D3 0.00136 -0.00196 0.00373 -0.00289 -0.00086 D4 0.01236 -0.01475 0.01872 -0.01523 -0.00730 D1 D2 D3 D4 D1 0.00417 D2 -0.00019 0.00409 D3 -0.00054 0.00046 0.00482 D4 -0.00315 0.00248 0.00563 0.04025 Eigenvalues --- 0.05103 0.05721 0.08005 0.15786 0.16167 Eigenvalues --- 0.34479 0.36738 0.36869 0.384821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68221280D-07. Quartic linear search produced a step of 0.00017. Iteration 1 RMS(Cart)= 0.00025680 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 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 2.70469 -0.00007 0.00000 0.00002 0.00002 2.70471 R2 2.06593 -0.00007 0.00000 -0.00021 -0.00021 2.06572 R3 2.06579 -0.00002 0.00000 -0.00008 -0.00008 2.06571 R4 2.06585 -0.00003 0.00000 -0.00010 -0.00010 2.06575 A1 1.91718 -0.00005 0.00000 -0.00050 -0.00050 1.91668 A2 1.91719 -0.00004 0.00000 -0.00048 -0.00048 1.91671 A3 1.90432 0.00003 0.00000 0.00016 0.00016 1.90448 A4 1.91691 0.00000 0.00000 -0.00008 -0.00008 1.91683 A5 1.90401 0.00004 0.00000 0.00049 0.00049 1.90450 A6 1.90405 0.00002 0.00000 0.00043 0.00042 1.90447 D1 2.09475 -0.00002 0.00000 -0.00042 -0.00042 2.09434 D2 -2.09419 -0.00002 0.00000 -0.00024 -0.00024 -2.09443 D3 2.09424 0.00000 0.00000 0.00018 0.00018 2.09442 D4 -2.07861 -0.00007 0.00000 -0.00090 -0.00090 -2.07951 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-8.412085D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4313 -DE/DX = -0.0001 ! ! R2 R(3,2) 1.0932 -DE/DX = -0.0001 ! ! R3 R(4,2) 1.0932 -DE/DX = 0. ! ! R4 R(5,2) 1.0932 -DE/DX = 0. ! ! A1 A(1,2,3) 109.8466 -DE/DX = -0.0001 ! ! A2 A(1,2,4) 109.847 -DE/DX = 0. ! ! A3 A(3,2,4) 109.1097 -DE/DX = 0. ! ! A4 A(1,2,5) 109.8306 -DE/DX = 0. ! ! A5 A(3,2,5) 109.0919 -DE/DX = 0. ! ! A6 A(4,2,5) 109.094 -DE/DX = 0. ! ! D1 D(4,2,1,3) 120.0206 -DE/DX = 0. ! ! D2 D(5,2,1,3) -119.9883 -DE/DX = 0. ! ! D3 D(5,2,1,4) 119.9912 -DE/DX = 0. ! ! D4 D(5,2,3,4) -119.0956 -DE/DX = -0.0001 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 0.002069 0.002994 -0.777464 2 6 -0.001726 -0.002476 0.653782 3 1 1.025587 -0.008394 1.027647 4 1 -0.513256 0.888637 1.026976 5 1 -0.520596 -0.892332 1.019866 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 C 1.431262 0.000000 3 H 2.075125 1.093244 0.000000 4 H 2.075073 1.093169 1.781208 0.000000 5 H 2.074894 1.093201 1.781036 1.780998 0.000000 Stoichiometry CH3F Framework group C1[X(CH3F)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 9 0.777473 0.000005 -0.000012 2 6 -0.653789 -0.000010 -0.000033 3 1 -1.024951 0.931485 -0.435624 4 1 -1.024913 -0.843142 -0.588601 5 1 -1.024660 -0.088330 1.024536 ---------------------------------------------------------- Rotational constants (GHZ): 158.0756215 24.1155439 24.1150107 Isotopes: F-19,C-12,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 24 symmetry adapted basis functions of A 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. 24 basis functions 41 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.4553025677 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -26.24961 -11.31201 -1.54590 -0.95344 -0.66365 Alpha occ. eigenvalues -- -0.66363 -0.62419 -0.51679 -0.51676 Alpha virt. eigenvalues -- 0.27463 0.32895 0.33518 0.33521 0.93464 Alpha virt. eigenvalues -- 0.93471 0.94025 1.24942 1.29357 1.29362 Alpha virt. eigenvalues -- 1.82505 2.35101 2.35107 2.49977 3.89430 Condensed to atoms (all electrons): 1 2 3 4 5 1 F 9.256030 0.211644 -0.023833 -0.023834 -0.023844 2 C 0.211644 4.939052 0.346417 0.346414 0.346428 3 H -0.023833 0.346417 0.555777 -0.036853 -0.036867 4 H -0.023834 0.346414 -0.036853 0.555759 -0.036869 5 H -0.023844 0.346428 -0.036867 -0.036869 0.555778 Total atomic charges: 1 1 F -0.396163 2 C -0.189954 3 H 0.195359 4 H 0.195383 5 H 0.195375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.396163 2 C 0.396163 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 77.5559 Charge= 0.0000 electrons Dipole moment (Debye): X= -2.4018 Y= -0.0001 Z= 0.0001 Tot= 2.4018 Quadrupole moment (Debye-Ang): XX= -12.1748 YY= -11.6600 ZZ= -11.6607 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Octapole moment (Debye-Ang**2): XXX= 4.4086 YYY= 0.1364 ZZZ= 0.5176 XYY= 1.5006 XXY= 0.0000 XXZ= -0.0001 XZZ= 1.5015 YZZ= -0.1366 YYZ= -0.5173 XYZ= -0.0001 Hexadecapole moment (Debye-Ang**3): XXXX= -51.6339 YYYY= -15.5757 ZZZZ= -15.5749 XXXY= 0.0002 XXXZ= 0.0003 YYYX= -0.1640 YYYZ= 0.0002 ZZZX= -0.6221 ZZZY= 0.0001 XXYY= -10.8284 XXZZ= -10.8294 YYZZ= -5.1920 XXYZ= 0.0001 YYXZ= 0.6219 ZZXY= 0.1642 N-N= 3.645530256774D+01 E-N=-4.027628549460D+02 KE= 1.385203340210D+02 1|1|GINC-UNK|FOpt|RMP2-FC|4-21G|C1H3F1|PCUSER|17-Dec-1995|0||# HF/4-21 G FOPT MP2||CH3F||0,1|F,0.0020693386,0.0029936981,-0.7774643628|C,-0.0 017264863,-0.002475777,0.6537817092|H,1.0255870364,-0.0083937308,1.027 6466761|H,-0.5132557578,0.8886369047,1.0269759328|H,-0.5205964083,-0.8 923317949,1.0198664011||Version=486-Windows-G94RevB.2|HF=-138.7119319| MP2=-138.922779|RMSD=4.135e-009|RMSF=5.361e-005|Dipole=-0.0021355,-0.0 030516,0.793351|PG=C01 [X(C1H3F1)]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 8 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94