1entering gaussian system. This is part of the Gaussian 90(TM) system of programs. It is copyright (c) 1990 by Gaussian, Inc., and is based on the Gaussian 88(TM) system copyright (c) 1988 by Gaussian, Inc., on the Gaussian 86(TM) system copyright (c) 1986 by Carnegie Mellon University, and on the Gaussian 82(TM) system copyright (c) 1983 by Carnegie Mellon University. All rights reserved. This software is provided under license and may be used, copied transmitted, or stored only in accord with that written license. Cite this work as: Gaussian 90, Revision J, M. J. Frisch, M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, K. Raghavachari, M. Robb, J. S. Binkley, C. Gonzalez, D. J. Defrees, D. J. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. J. P. Stewart, S. Topiol, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1990. *************************************************** Gaussian 90: DecStation-Ultrix-G90RevJ 04-Jun-1990 10-Jan-93 *************************************************** Core memory will go for 2000000 words. DISK FILES BEING USED: RWF:/home/chemdc1/chemist/sender/tmp/g90-sena22578.rwf CHK:myruns/agad95.chk SCR:/home/chemdc1/chemist/sender/tmp/g90-sena22578.scr INT:/home/chemdc1/chemist/sender/tmp/g90-sena22578.int D2E:/home/chemdc1/chemist/sender/tmp/g90-sena22578.d2e ---------------------------- #hf/3-21g gfinput iop(6/7=1) ---------------------------- 1/29=10000/1; 2/10=1,12=2/2; 3/5=5,11=9,24=10,25=14,30=1/1,2,3,11,14; 4//1; 5//2; 6/7=1,8=2,9=2,10=2,19=1,28=1/1; 99/5=1,9=1/99; << leave link 0 at 01/10/93 14:24:20 memused= 0 >> cpu/sys/idl seconds: 0.3500 0.1500 1.5000 executing /home/chemdc1/chemist/sender/g90/l101.exe ------------------------------ 1,2-dimethoxy-ethane aga 3-21g ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 c c 1 r21 o 1 r31 2 a312 o 2 r31 1 a312 3 d4213 0 c 3 r53 1 a531 2 d5312 0 c 4 r53 2 a531 1 d5312 0 h 1 r71 2 a712 4 d7124 0 h 1 r81 2 a812 4 d8124 0 h 2 r71 1 a712 3 d7124 0 h 2 r81 1 a812 3 d8124 0 h 5 r115 3 a1153 1 d11531 0 h 5 r125 3 a1253 1 d12531 0 h 5 r135 3 a1353 1 d13531 0 h 6 r115 4 a1153 2 d11531 0 h 6 r125 4 a1253 2 d12531 0 h 6 r135 4 a1353 2 d13531 0 Variables: r21 1.5157 r31 1.4336 r53 1.4322 r71 1.0834 r81 1.0863 r115 1.0854 r125 1.0865 r135 1.0793 a312 107.3339 a531 114.6912 a712 108.6171 a812 110.3364 a1153 111.3712 a1253 111.5765 a1353 106.765 d4213 78.2041 d5312 187.907 d7124 -42.1577 d8124 198.4475 d11531 60.1381 d12531 -61.4344 d13531 179.3328 << leave link 101 at 01/10/93 14:24:21 memused= 0 >> cpu/sys/idl seconds: 0.2167 0.2000 0.5833 executing /home/chemdc1/chemist/sender/g90/l202.exe ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.515700( 1) 3 3 O 1 1.433600( 2) 2 107.334( 16) 4 4 O 2 1.433600( 3) 1 107.334( 17) 3 78.204( 30) 0 5 5 C 3 1.432200( 4) 1 114.691( 18) 2 187.907( 31) 0 6 6 C 4 1.432200( 5) 2 114.691( 19) 1 187.907( 32) 0 7 7 H 1 1.083400( 6) 2 108.617( 20) 4 -42.158( 33) 0 8 8 H 1 1.086300( 7) 2 110.336( 21) 4 198.447( 34) 0 9 9 H 2 1.083400( 8) 1 108.617( 22) 3 -42.158( 35) 0 10 10 H 2 1.086300( 9) 1 110.336( 23) 3 198.447( 36) 0 11 11 H 5 1.085400( 10) 3 111.371( 24) 1 60.138( 37) 0 12 12 H 5 1.086500( 11) 3 111.576( 25) 1 -61.434( 38) 0 13 13 H 5 1.079300( 12) 3 106.765( 26) 1 179.333( 39) 0 14 14 H 6 1.085400( 13) 4 111.371( 27) 2 60.138( 40) 0 15 15 H 6 1.086500( 14) 4 111.576( 28) 2 -61.434( 41) 0 16 16 H 6 1.079300( 15) 4 106.765( 29) 2 179.333( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.515700 3 8 1.368493 0.000000 -0.427126 4 8 0.279755 1.339593 1.942826 5 6 1.555581 0.179008 -1.835725 6 6 0.493229 1.486136 3.351425 7 1 -0.518959 0.885897 -0.345867 8 1 -0.513037 -0.879953 -0.377523 9 1 0.761100 -0.689100 1.861567 10 1 -0.966248 -0.322318 1.893223 11 1 1.144643 1.125597 -2.172167 12 1 1.092833 -0.622228 -2.405258 13 1 2.620367 0.170457 -2.011925 14 1 1.335821 0.890369 3.687867 15 1 -0.385684 1.196954 3.920958 16 1 0.702529 2.530184 3.527625 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515700 0.000000 3 O 1.433600 2.376415 0.000000 4 O 2.376415 1.433600 2.931985 0.000000 5 C 2.412833 3.699179 1.432200 4.153570 0.000000 6 C 3.699179 2.412833 4.153570 1.432200 5.453779 7 H 1.083400 2.125926 2.086598 2.466151 2.650111 8 H 1.086300 2.149842 2.077723 3.307405 2.743526 9 H 2.125926 1.083400 2.466151 2.086598 3.880049 10 H 2.149842 1.086300 3.307405 2.077723 4.529460 11 H 2.701016 4.022131 2.088599 4.210344 1.085400 12 H 2.714169 4.117688 2.091927 4.838974 1.086500 13 H 3.308054 4.397672 2.026779 4.741877 1.079300 14 H 4.022131 2.701016 4.210344 2.088599 5.573545 15 H 4.117688 2.714169 4.838974 2.091927 6.159880 16 H 4.397672 3.308054 4.741877 2.026779 5.917876 6 7 8 9 10 6 C 0.000000 7 H 3.880049 0.000000 8 H 4.529460 1.766143 0.000000 9 H 2.650111 2.998655 2.583288 0.000000 10 H 2.743526 2.583288 2.381732 1.766143 0.000000 11 H 5.573545 2.482015 3.160835 4.439734 4.804135 12 H 6.159880 3.018841 2.599413 4.280223 4.775636 13 H 5.917876 3.625324 3.686849 4.381741 5.325112 14 H 1.085400 4.439734 4.804135 2.482015 3.160835 15 H 1.086500 4.280223 4.775636 3.018841 2.599413 16 H 1.079300 4.381741 5.325112 3.625324 3.686849 11 12 13 14 15 11 H 0.000000 12 H 1.764060 0.000000 13 H 1.765143 1.765339 0.000000 14 H 5.867869 6.282767 5.886932 0.000000 15 H 6.282767 6.746586 6.729720 1.764060 0.000000 16 H 5.886932 6.729720 6.319259 1.765143 1.765339 16 16 H 0.000000 Interatomic angles: C2-C1-O3=107.3339 C1-C2-O4=107.3339 C1-O3-C5=114.6912 C2-O4-C6=114.6912 C2-C1-H7=108.6171 O3-C1-H7=111.2317 C2-C1-H8=110.3364 O3-C1-H8=110.3215 H7-C1-H8=108.9778 C1-C2-H9=108.6171 O4-C2-H9=111.2317 C1-C2-H10=110.3364 O4-C2-H10=110.3215 H9-C2-H10=108.9778 O3-C5-H11=111.3712 O3-C5-H12=111.5765 H11-C5-H12=108.6267 O3-C5-H13=106.765 H11-C5-H13=109.2578 H12-C5-H13=109.1936 O4-C6-H14=111.3712 O4-C6-H15=111.5765 H14-C6-H15=108.6267 O4-C6-H16=106.765 H14-C6-H16=109.2578 H15-C6-H16=109.1936 STOICHIOMETRY C4H10O2 FRAMEWORK GROUP C2[X(C4H10O2)] DEG. OF FREEDOM 22 FULL POINT GROUP C2 NOP 2 LARGEST ABELIAN SUBGROUP C2 NOP 2 LARGEST CONCISE ABELIAN SUBGROUP C2 NOP 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.446189 0.612578 0.792558 2 6 -0.446189 -0.612578 0.792558 3 8 0.000000 1.465992 -0.269425 4 8 0.000000 -1.465992 -0.269425 5 6 0.846230 2.592262 -0.527511 6 6 -0.846230 -2.592262 -0.527511 7 1 1.470083 0.294683 0.636545 8 1 0.378042 1.129268 1.745677 9 1 -1.470083 -0.294683 0.636545 10 1 -0.378042 -1.129268 1.745677 11 1 1.847575 2.279131 -0.805630 12 1 0.914868 3.246864 0.336936 13 1 0.401773 3.133981 -1.348417 14 1 -1.847575 -2.279131 -0.805630 15 1 -0.914868 -3.246864 0.336936 16 1 -0.401773 -3.133981 -1.348417 ---------------------------------------------------------- Rotational constants (GHZ): 10.1104720 1.5370592 1.4387722 Isotopes: C-12,C-12,O-16,O-16,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 << leave link 202 at 01/10/93 14:24:22 memused= 17716 >> cpu/sys/idl seconds: 0.1833 0.1500 0.6667 executing /home/chemdc1/chemist/sender/g90/l301.exe Standard basis: 3-21G (S, S=P, 6D, 7F) Basis set in the form of general basis input: 1 0 S 3 1.00 0.1722560000D+03 0.6176690000D-01 0.2591090000D+02 0.3587940000D+00 0.5533350000D+01 0.7007130000D+00 SP 2 1.00 0.3664980000D+01 -0.3958970000D+00 0.2364600000D+00 0.7705450000D+00 0.1215840000D+01 0.8606190000D+00 SP 1 1.00 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 **** 2 0 S 3 1.00 0.1722560000D+03 0.6176690000D-01 0.2591090000D+02 0.3587940000D+00 0.5533350000D+01 0.7007130000D+00 SP 2 1.00 0.3664980000D+01 -0.3958970000D+00 0.2364600000D+00 0.7705450000D+00 0.1215840000D+01 0.8606190000D+00 SP 1 1.00 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 **** 3 0 S 3 1.00 0.3220370000D+03 0.5923940000D-01 0.4843080000D+02 0.3515000000D+00 0.1042060000D+02 0.7076580000D+00 SP 2 1.00 0.7402940000D+01 -0.4044530000D+00 0.2445860000D+00 0.1576200000D+01 0.1221560000D+01 0.8539550000D+00 SP 1 1.00 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 **** 4 0 S 3 1.00 0.3220370000D+03 0.5923940000D-01 0.4843080000D+02 0.3515000000D+00 0.1042060000D+02 0.7076580000D+00 SP 2 1.00 0.7402940000D+01 -0.4044530000D+00 0.2445860000D+00 0.1576200000D+01 0.1221560000D+01 0.8539550000D+00 SP 1 1.00 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 **** 5 0 S 3 1.00 0.1722560000D+03 0.6176690000D-01 0.2591090000D+02 0.3587940000D+00 0.5533350000D+01 0.7007130000D+00 SP 2 1.00 0.3664980000D+01 -0.3958970000D+00 0.2364600000D+00 0.7705450000D+00 0.1215840000D+01 0.8606190000D+00 SP 1 1.00 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 **** 6 0 S 3 1.00 0.1722560000D+03 0.6176690000D-01 0.2591090000D+02 0.3587940000D+00 0.5533350000D+01 0.7007130000D+00 SP 2 1.00 0.3664980000D+01 -0.3958970000D+00 0.2364600000D+00 0.7705450000D+00 0.1215840000D+01 0.8606190000D+00 SP 1 1.00 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 **** 7 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** 9 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** 10 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** 11 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** 12 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** 13 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** 14 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** 15 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** 16 0 S 2 1.00 0.5447178000D+01 0.1562850000D+00 0.8245472400D+00 0.9046910000D+00 S 1 1.00 0.1831915800D+00 0.1000000000D+01 **** THERE ARE 37 SYMMETRY ADAPTED BASIS FUNCTIONS OF A SYMMETRY. THERE ARE 37 SYMMETRY ADAPTED BASIS FUNCTIONS OF B SYMMETRY. Crude estimate of integral set expansion from redundant integrals=1.000. integral buffers will be 32768 words long. raffenetti 1 integral format. two-electron integral symmetry is turned on. 74 basis functions 120 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.9931807909 Hartrees. << leave link 301 at 01/10/93 14:24:23 memused= 3980 >> cpu/sys/idl seconds: 0.1333 0.1667 -0.3000 executing /home/chemdc1/chemist/sender/g90/l302.exe ONE-ELECTRON INTEGRAL SYMMETRY USED IN STVINT. RysSet: KIntrp= 3232 KCalc= 0 KAssym= 15264 The smallest eigenvalue of the overlap matrix is 1.311D-02 << leave link 302 at 01/10/93 14:24:34 memused= 17925 >> cpu/sys/idl seconds: 4.3000 1.2667 4.4333 executing /home/chemdc1/chemist/sender/g90/l303.exe DipDrv: will hold 34 matrices at once. << leave link 303 at 01/10/93 14:24:44 memused= 97850 >> cpu/sys/idl seconds: 3.4333 1.3167 5.2500 executing /home/chemdc1/chemist/sender/g90/l311.exe out2e will use a cutoff of 1.00D-10 Standard cutoffs selected in Shell. 1762711 integrals produced for a total of 1762711 SHELL: FMTGEN WAS CALLED 90075 TIMES. << leave link 311 at 01/10/93 14:29:17 memused= 32768 >> cpu/sys/idl seconds: 133.1167 24.7167 113.1667 executing /home/chemdc1/chemist/sender/g90/l314.exe Phoenix requires 33792 words of memory. out2e will use a cutoff of 1.00D-10 Phenix exits -- no d or f functions. 0 integrals produced for a total of 1762711 PHOENIX SHELL PASSES= 0 NUMBER PROCESSED= 0 FAST PASSES= 0 << leave link 314 at 01/10/93 14:29:21 memused= 33792 >> cpu/sys/idl seconds: 0.0167 0.1667 1.8167 executing /home/chemdc1/chemist/sender/g90/l401.exe PROJECTED INDO GUESS. INITIAL GUESS ORBITAL SYMMETRIES. OCCUPIED (?A) (?A) (?A) (?A) (?A) (?A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) VIRTUAL (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Alpha deviation from unit magnitude is 2.66D-15 for orbital 45. Alpha deviation from orthogonality is 3.21D-15 for orbitals 45 44. << leave link 401 at 01/10/93 14:30:15 memused= 16428 >> cpu/sys/idl seconds: 22.0000 6.1833 24.8167 executing /home/chemdc1/chemist/sender/g90/l502.exe Using DIIS extrapolation. Closed shell SCF: Requested convergence on density matrix=1.00D-08 within 64 cycles. Unsorted integral processing. Two-electron integral symmetry used by symmetrizing Fock matrices. IEnd= 45746 IEndB= 45746 NGot= 1015808 MDV= 1002830 LenX= 970062 SCF DONE: E(RHF) = -305.277552696 A.U. AFTER 12 CYCLES CONVG = 0.1143D-08 -V/T = 2.0027 S**2 = 0.0000 KE= 3.044577248121D+02 PE=-1.226608371194D+03 EE= 3.618799128953D+02 << leave link 502 at 01/10/93 14:52:52 memused= 1015808 >> cpu/sys/idl seconds: 254.1000 89.2167 1012.6833 executing /home/chemdc1/chemist/sender/g90/l601.exe Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** ORBITAL SYMMETRIES. OCCUPIED (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) VIRTUAL (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) THE ELECTRONIC STATE IS 1-A. Alpha eigenvalues -- -20.43968 -20.43963 -11.21346 -11.21319 -11.20734 Alpha eigenvalues -- -11.20731 -1.35941 -1.34132 -1.02555 -0.93106 Alpha eigenvalues -- -0.89296 -0.82221 -0.67033 -0.66832 -0.63857 Alpha eigenvalues -- -0.61685 -0.61601 -0.58824 -0.54223 -0.53965 Alpha eigenvalues -- -0.50386 -0.45979 -0.44517 -0.41041 -0.40286 Alpha eigenvalues -- 0.26928 0.27318 0.31823 0.32776 0.33660 Alpha eigenvalues -- 0.34123 0.35182 0.36025 0.36252 0.37180 Alpha eigenvalues -- 0.37747 0.39753 0.44178 0.48881 0.49752 Alpha eigenvalues -- 0.88453 0.93907 0.95723 0.95739 0.96653 Alpha eigenvalues -- 0.98464 0.99116 0.99923 1.10746 1.11983 Alpha eigenvalues -- 1.19299 1.20437 1.25860 1.29976 1.30292 Alpha eigenvalues -- 1.33181 1.33263 1.37157 1.37395 1.39448 Alpha eigenvalues -- 1.42463 1.42810 1.76598 1.93775 1.98460 Alpha eigenvalues -- 2.01625 2.09794 2.10680 2.10687 2.31019 Alpha eigenvalues -- 2.38244 2.55071 3.49541 3.51866 Molecular Orbital Coefficients 1 2 3 4 5 (A) (B) (B) (A) (B) EIGENVALUES -- -20.43968 -20.43963 -11.21346 -11.21319 -11.20734 1 1 C 1S -0.00038 -0.00065 0.69834 0.69765 0.02050 2 2S (I) -0.00137 -0.00248 0.07374 0.07028 0.00095 3 2PX (I) 0.00023 -0.00037 -0.00001 0.00028 -0.00052 4 2PY (I) 0.00152 0.00079 0.00003 0.00024 -0.00054 5 2PZ (I) -0.00077 -0.00103 -0.00004 0.00010 0.00048 6 2S (O) 0.00773 0.01678 -0.07206 -0.04209 -0.00126 7 2PX (O) -0.00332 -0.00297 0.00755 -0.00454 0.00451 8 2PY (O) 0.00408 -0.00048 0.01220 -0.00342 0.00571 9 2PZ (O) -0.00377 -0.00519 -0.00086 -0.00141 -0.00326 10 2 C 1S -0.00038 0.00065 -0.69834 0.69765 -0.02050 11 2S (I) -0.00137 0.00248 -0.07374 0.07028 -0.00095 12 2PX (I) -0.00023 -0.00037 -0.00001 -0.00028 -0.00052 13 2PY (I) -0.00152 0.00079 0.00003 -0.00024 -0.00054 14 2PZ (I) -0.00077 0.00103 0.00004 0.00010 -0.00048 15 2S (O) 0.00773 -0.01678 0.07206 -0.04209 0.00126 16 2PX (O) 0.00332 -0.00297 0.00755 0.00454 0.00451 17 2PY (O) -0.00408 -0.00048 0.01220 0.00342 0.00571 18 2PZ (O) -0.00377 0.00519 0.00086 -0.00141 0.00326 19 3 O 1S 0.69548 0.69549 -0.00014 -0.00005 -0.00004 20 2S (I) 0.06984 0.06982 -0.00021 0.00008 0.00041 21 2PX (I) 0.00207 0.00232 0.00019 0.00048 0.00057 22 2PY (I) 0.00032 0.00065 -0.00054 0.00032 0.00036 23 2PZ (I) 0.00145 0.00132 0.00044 0.00033 0.00007 24 2S (O) -0.03312 -0.03376 0.00619 0.00300 0.00281 25 2PX (O) -0.00469 -0.00571 -0.00021 -0.00126 -0.00075 26 2PY (O) -0.00041 -0.00116 -0.00154 -0.00304 0.00116 27 2PZ (O) -0.00364 -0.00337 0.00139 0.00088 -0.00111 28 4 O 1S 0.69548 -0.69549 0.00014 -0.00005 0.00004 29 2S (I) 0.06984 -0.06982 0.00021 0.00008 -0.00041 30 2PX (I) -0.00207 0.00232 0.00019 -0.00048 0.00057 31 2PY (I) -0.00032 0.00065 -0.00054 -0.00032 0.00036 32 2PZ (I) 0.00145 -0.00132 -0.00044 0.00033 -0.00007 33 2S (O) -0.03312 0.03376 -0.00619 0.00300 -0.00281 34 2PX (O) 0.00469 -0.00571 -0.00021 0.00126 -0.00075 35 2PY (O) 0.00041 -0.00116 -0.00154 0.00304 0.00116 36 2PZ (O) -0.00364 0.00337 -0.00139 0.00088 0.00111 37 5 C 1S -0.00040 -0.00044 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-0.05154 0.13480 -0.05274 54 2PZ (O) 0.08670 0.01296 -0.19914 -0.03099 0.06375 55 7 H 1S (I) -0.07041 -0.04158 0.00445 0.08231 0.14813 56 1S (O) -0.04186 -0.02501 0.01220 0.05818 0.11944 57 8 H 1S (I) -0.03638 -0.06549 -0.04971 -0.12882 -0.08576 58 1S (O) -0.03329 -0.04856 -0.03093 -0.12099 -0.08740 59 9 H 1S (I) -0.07041 0.04158 -0.00445 -0.08231 0.14813 60 1S (O) -0.04186 0.02501 -0.01220 -0.05818 0.11944 61 10 H 1S (I) -0.03638 0.06549 0.04971 0.12882 -0.08576 62 1S (O) -0.03329 0.04856 0.03093 0.12099 -0.08740 63 11 H 1S (I) -0.04692 0.13922 -0.02592 -0.07920 -0.13106 64 1S (O) -0.03848 0.10850 -0.02703 -0.06833 -0.12202 65 12 H 1S (I) 0.13027 -0.01164 0.09765 0.10501 0.06927 66 1S (O) 0.10645 -0.01159 0.07921 0.10292 0.06528 67 13 H 1S (I) 0.00809 -0.05964 -0.15020 0.04595 0.02479 68 1S (O) 0.00210 -0.04708 -0.11665 0.03808 0.02316 69 14 H 1S (I) -0.04692 -0.13922 0.02592 0.07920 -0.13106 70 1S (O) -0.03848 -0.10850 0.02703 0.06833 -0.12202 71 15 H 1S (I) 0.13027 0.01164 -0.09765 -0.10501 0.06927 72 1S (O) 0.10645 0.01159 -0.07921 -0.10292 0.06528 73 16 H 1S (I) 0.00809 0.05964 0.15020 -0.04595 0.02479 74 1S (O) 0.00210 0.04708 0.11665 -0.03808 0.02316 21 22 23 24 25 (A) (B) (A) (A) (B) EIGENVALUES -- -0.50386 -0.45979 -0.44517 -0.41041 -0.40286 1 1 C 1S 0.00060 -0.00272 -0.02704 -0.00506 0.00267 2 2S (I) -0.00354 0.00950 0.03344 0.00706 -0.00279 3 2PX (I) 0.09812 -0.05643 -0.17982 0.04828 0.05596 4 2PY (I) 0.21997 0.06647 -0.08961 -0.08001 -0.04101 5 2PZ (I) -0.04001 -0.10001 -0.07168 -0.06538 -0.07077 6 2S (O) 0.01853 -0.05192 0.10672 0.01645 -0.01424 7 2PX (O) 0.08870 -0.00095 -0.11865 -0.02116 0.03738 8 2PY (O) 0.18229 0.06798 -0.05753 -0.01122 -0.00112 9 2PZ (O) -0.01870 -0.10486 -0.01457 -0.01038 -0.02086 10 2 C 1S 0.00060 0.00272 -0.02704 -0.00506 -0.00267 11 2S (I) -0.00354 -0.00950 0.03344 0.00706 0.00279 12 2PX (I) -0.09812 -0.05643 0.17982 -0.04828 0.05596 13 2PY (I) -0.21997 0.06647 0.08961 0.08001 -0.04101 14 2PZ (I) -0.04001 0.10001 -0.07168 -0.06538 0.07077 15 2S (O) 0.01853 0.05192 0.10672 0.01645 0.01424 16 2PX (O) -0.08870 -0.00095 0.11865 0.02116 0.03738 17 2PY (O) -0.18229 0.06798 0.05753 0.01122 -0.00112 18 2PZ (O) -0.01870 0.10486 -0.01457 -0.01038 0.02086 19 3 O 1S 0.00839 0.03871 0.03900 0.00580 -0.00239 20 2S (I) -0.01040 -0.04011 -0.03924 -0.00342 -0.00015 21 2PX (I) 0.02499 0.23022 0.21738 -0.15345 -0.16327 22 2PY (I) -0.07997 0.00719 0.06591 0.18728 0.15860 23 2PZ (I) 0.12990 0.15096 0.11077 0.18952 0.22695 24 2S (O) -0.03297 -0.17524 -0.17836 -0.03493 0.01815 25 2PX (O) 0.02927 0.28319 0.27413 -0.18821 -0.20042 26 2PY (O) -0.10046 0.01544 0.08535 0.23634 0.18768 27 2PZ (O) 0.15374 0.18405 0.13673 0.22778 0.28017 28 4 O 1S 0.00839 -0.03871 0.03900 0.00580 0.00239 29 2S (I) -0.01040 0.04011 -0.03924 -0.00342 0.00015 30 2PX (I) -0.02499 0.23022 -0.21738 0.15345 -0.16327 31 2PY (I) 0.07997 0.00719 -0.06591 -0.18728 0.15860 32 2PZ (I) 0.12990 -0.15096 0.11077 0.18952 -0.22695 33 2S (O) -0.03297 0.17524 -0.17836 -0.03493 -0.01815 34 2PX (O) -0.02927 0.28319 -0.27413 0.18821 -0.20042 35 2PY (O) 0.10046 0.01544 -0.08535 -0.23634 0.18768 36 2PZ (O) 0.15374 -0.18405 0.13673 0.22778 -0.28017 37 5 C 1S 0.00777 -0.00887 -0.01732 -0.00246 0.00128 38 2S (I) -0.00410 0.01561 0.02160 0.00292 -0.00159 39 2PX (I) -0.05207 -0.12818 -0.10458 0.04330 0.05462 40 2PY (I) 0.08829 -0.00956 -0.07015 -0.07005 -0.04308 41 2PZ (I) -0.16599 -0.07661 -0.02780 -0.05830 -0.07390 42 2S (O) -0.03178 0.01569 0.05274 0.00775 -0.00230 43 2PX (O) -0.04575 -0.06824 -0.04618 0.01019 0.01073 44 2PY (O) 0.08356 0.01500 -0.04328 -0.02408 -0.00156 45 2PZ (O) -0.13998 -0.05494 -0.00435 -0.00892 -0.01956 46 6 C 1S 0.00777 0.00887 -0.01732 -0.00246 -0.00128 47 2S (I) -0.00410 -0.01561 0.02160 0.00292 0.00159 48 2PX (I) 0.05207 -0.12818 0.10458 -0.04330 0.05462 49 2PY (I) -0.08829 -0.00956 0.07015 0.07005 -0.04308 50 2PZ (I) -0.16599 0.07661 -0.02780 -0.05830 0.07390 51 2S (O) -0.03178 -0.01569 0.05274 0.00775 0.00230 52 2PX (O) 0.04575 -0.06824 0.04618 -0.01019 0.01073 53 2PY (O) -0.08356 0.01500 0.04328 0.02408 -0.00156 54 2PZ (O) -0.13998 0.05494 -0.00435 -0.00892 0.01956 55 7 H 1S (I) 0.02158 -0.04536 -0.09046 0.09058 0.07260 56 1S (O) 0.02048 -0.03995 -0.15180 0.14887 0.08103 57 8 H 1S (I) 0.04494 -0.04363 -0.05160 -0.09547 -0.09497 58 1S (O) 0.03994 -0.04185 -0.09784 -0.15455 -0.13094 59 9 H 1S (I) 0.02158 0.04536 -0.09046 0.09058 -0.07260 60 1S (O) 0.02048 0.03995 -0.15180 0.14887 -0.08103 61 10 H 1S (I) 0.04494 0.04363 -0.05160 -0.09547 0.09497 62 1S (O) 0.03994 0.04185 -0.09784 -0.15455 0.13094 63 11 H 1S (I) -0.02884 -0.07213 -0.04593 0.08361 0.08536 64 1S (O) -0.02519 -0.09715 -0.07231 0.11932 0.12909 65 12 H 1S (I) -0.07021 -0.05440 -0.04570 -0.08753 -0.08963 66 1S (O) -0.07023 -0.07625 -0.07251 -0.13098 -0.13521 67 13 H 1S (I) 0.14525 0.10249 0.04553 -0.00468 0.00987 68 1S (O) 0.13425 0.10281 0.04836 -0.00504 0.01139 69 14 H 1S (I) -0.02884 0.07213 -0.04593 0.08361 -0.08536 70 1S (O) -0.02519 0.09715 -0.07231 0.11932 -0.12909 71 15 H 1S (I) -0.07021 0.05440 -0.04570 -0.08753 0.08963 72 1S (O) -0.07023 0.07625 -0.07251 -0.13098 0.13521 73 16 H 1S (I) 0.14525 -0.10249 0.04553 -0.00468 -0.00987 74 1S (O) 0.13425 -0.10281 0.04836 -0.00504 -0.01139 26 27 28 29 30 (A) (B) (A) (B) (A) EIGENVALUES -- 0.26928 0.27318 0.31823 0.32776 0.33660 1 1 C 1S 0.04826 -0.04535 0.04928 -0.01899 -0.08349 2 2S (I) -0.00447 0.00339 -0.01404 0.02002 0.04665 3 2PX (I) -0.07933 0.06454 0.00026 -0.14619 0.07118 4 2PY (I) -0.02379 -0.05615 -0.02040 0.06366 0.05433 5 2PZ (I) -0.13190 0.06346 -0.09769 -0.00745 -0.10591 6 2S (O) -0.77193 0.76158 -0.72389 0.06370 0.97915 7 2PX (O) -0.27707 0.19790 -0.05772 -0.60546 0.43878 8 2PY (O) -0.06554 -0.29361 -0.24482 0.10542 0.15126 9 2PZ (O) -0.41308 0.29647 -0.29428 0.04348 -0.36706 10 2 C 1S 0.04826 0.04535 0.04928 0.01899 -0.08349 11 2S (I) -0.00447 -0.00339 -0.01404 -0.02002 0.04665 12 2PX (I) 0.07933 0.06454 -0.00026 -0.14619 -0.07118 13 2PY (I) 0.02379 -0.05615 0.02040 0.06366 -0.05433 14 2PZ (I) -0.13190 -0.06346 -0.09769 0.00745 -0.10591 15 2S (O) -0.77193 -0.76158 -0.72389 -0.06370 0.97915 16 2PX (O) 0.27707 0.19790 0.05772 -0.60546 -0.43878 17 2PY (O) 0.06554 -0.29361 0.24482 0.10542 -0.15126 18 2PZ (O) -0.41308 -0.29647 -0.29428 -0.04348 -0.36706 19 3 O 1S 0.04371 -0.02530 0.01190 0.03881 0.06031 20 2S (I) -0.02291 0.00519 -0.00997 -0.01267 -0.02164 21 2PX (I) -0.01803 0.02017 -0.01623 -0.02348 -0.12207 22 2PY (I) 0.00218 0.00268 -0.01796 -0.03006 0.04388 23 2PZ (I) 0.00591 0.02657 0.02812 -0.05411 -0.06435 24 2S (O) -0.36644 0.25945 -0.07394 -0.36202 -0.56178 25 2PX (O) -0.05721 0.04374 -0.03755 -0.01496 -0.27824 26 2PY (O) -0.01545 -0.00676 -0.06515 -0.07190 0.07639 27 2PZ (O) 0.01403 0.06803 0.09017 -0.11719 -0.13933 28 4 O 1S 0.04371 0.02530 0.01190 -0.03881 0.06031 29 2S (I) -0.02291 -0.00519 -0.00997 0.01267 -0.02164 30 2PX (I) 0.01803 0.02017 0.01623 -0.02348 0.12207 31 2PY (I) -0.00218 0.00268 0.01796 -0.03006 -0.04388 32 2PZ (I) 0.00591 -0.02657 0.02812 0.05411 -0.06435 33 2S (O) -0.36644 -0.25945 -0.07394 0.36202 -0.56178 34 2PX (O) 0.05721 0.04374 0.03755 -0.01496 0.27824 35 2PY (O) 0.01545 -0.00676 0.06515 -0.07190 -0.07639 36 2PZ (O) 0.01403 -0.06803 0.09017 0.11719 -0.13933 37 5 C 1S 0.03689 -0.07597 -0.10335 -0.07400 -0.03117 38 2S (I) 0.00033 0.01896 0.03624 0.03417 0.01740 39 2PX (I) -0.08997 0.08267 0.01392 -0.10421 -0.03440 40 2PY (I) -0.09796 0.06365 0.04359 0.05557 -0.05373 41 2PZ (I) -0.00142 -0.00507 -0.01888 0.00085 -0.04343 42 2S (O) -0.68335 1.11329 1.38765 0.90340 0.31251 43 2PX (O) -0.34226 0.32893 0.08083 -0.39229 -0.21239 44 2PY (O) -0.36840 0.30460 0.20198 0.25917 -0.15636 45 2PZ (O) 0.03063 -0.04779 -0.04770 -0.05484 -0.20759 46 6 C 1S 0.03689 0.07597 -0.10335 0.07400 -0.03117 47 2S (I) 0.00033 -0.01896 0.03624 -0.03417 0.01740 48 2PX (I) 0.08997 0.08267 -0.01392 -0.10421 0.03440 49 2PY (I) 0.09796 0.06365 -0.04359 0.05557 0.05373 50 2PZ (I) -0.00142 0.00507 -0.01888 -0.00085 -0.04343 51 2S (O) -0.68335 -1.11329 1.38765 -0.90340 0.31251 52 2PX (O) 0.34226 0.32893 -0.08083 -0.39229 0.21239 53 2PY (O) 0.36840 0.30460 -0.20198 0.25917 0.15636 54 2PZ (O) 0.03063 0.04779 -0.04770 0.05484 -0.20759 55 7 H 1S (I) -0.01585 -0.02274 0.01200 0.05667 -0.01787 56 1S (O) 0.41104 -0.60725 0.22147 0.81903 -0.96380 57 8 H 1S (I) 0.01656 0.01897 0.02255 0.00220 0.05650 58 1S (O) 0.80871 -0.30629 0.78897 -0.28817 -0.03215 59 9 H 1S (I) -0.01585 0.02274 0.01200 -0.05667 -0.01787 60 1S (O) 0.41104 0.60725 0.22147 -0.81903 -0.96380 61 10 H 1S (I) 0.01656 -0.01897 0.02255 -0.00220 0.05650 62 1S (O) 0.80871 0.30629 0.78897 0.28817 -0.03215 63 11 H 1S (I) 0.01174 0.00199 0.00349 0.00673 0.03417 64 1S (O) 0.47212 -0.66650 -0.59093 0.15221 -0.05920 65 12 H 1S (I) -0.00321 -0.00366 -0.01187 0.02088 0.00565 66 1S (O) 0.47919 -0.59661 -0.66776 -0.50196 0.16349 67 13 H 1S (I) 0.01172 -0.01256 0.00604 -0.01596 -0.01832 68 1S (O) 0.28696 -0.46883 -0.70090 -0.83651 -0.38746 69 14 H 1S (I) 0.01174 -0.00199 0.00349 -0.00673 0.03417 70 1S (O) 0.47212 0.66650 -0.59093 -0.15221 -0.05920 71 15 H 1S (I) -0.00321 0.00366 -0.01187 -0.02088 0.00565 72 1S (O) 0.47919 0.59661 -0.66776 0.50196 0.16349 73 16 H 1S (I) 0.01172 0.01256 0.00604 0.01596 -0.01832 74 1S (O) 0.28696 0.46883 -0.70090 0.83651 -0.38746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112668 0.260207 0.226274 -0.041799 -0.080953 0.004756 2 C 0.260207 5.112668 -0.041799 0.226274 0.004756 -0.080953 3 O 0.226274 -0.041799 8.387321 0.000467 0.235033 -0.000037 4 O -0.041799 0.226274 0.000467 8.387321 -0.000037 0.235033 5 C -0.080953 0.004756 0.235033 -0.000037 5.018721 0.000003 6 C 0.004756 -0.080953 -0.000037 0.235033 0.000003 5.018721 7 H 0.348810 -0.047130 -0.034041 0.002281 -0.004576 -0.000136 8 H 0.346519 -0.053454 -0.037246 0.001629 -0.002549 -0.000109 9 H -0.047130 0.348810 0.002281 -0.034041 -0.000136 -0.004576 10 H -0.053454 0.346519 0.001629 -0.037246 -0.000109 -0.002549 11 H -0.005393 -0.000079 -0.034589 -0.000002 0.351127 0.000000 12 H -0.005251 -0.000168 -0.035078 0.000000 0.348394 0.000000 13 H 0.004176 -0.000086 -0.025501 0.000001 0.380510 0.000000 14 H -0.000079 -0.005393 -0.000002 -0.034589 0.000000 0.351127 15 H -0.000168 -0.005251 0.000000 -0.035078 0.000000 0.348394 16 H -0.000086 0.004176 0.000001 -0.025501 0.000000 0.380510 7 8 9 10 11 12 1 C 0.348810 0.346519 -0.047130 -0.053454 -0.005393 -0.005251 2 C -0.047130 -0.053454 0.348810 0.346519 -0.000079 -0.000168 3 O -0.034041 -0.037246 0.002281 0.001629 -0.034589 -0.035078 4 O 0.002281 0.001629 -0.034041 -0.037246 -0.000002 0.000000 5 C -0.004576 -0.002549 -0.000136 -0.000109 0.351127 0.348394 6 C -0.000136 -0.000109 -0.004576 -0.002549 0.000000 0.000000 7 H 0.551702 -0.040059 0.004843 -0.000124 0.007827 -0.001204 8 H -0.040059 0.597225 -0.000124 0.003698 -0.001164 0.006731 9 H 0.004843 -0.000124 0.551702 -0.040059 0.000024 -0.000008 10 H -0.000124 0.003698 -0.040059 0.597225 0.000003 0.000007 11 H 0.007827 -0.001164 0.000024 0.000003 0.574158 -0.044841 12 H -0.001204 0.006731 -0.000008 0.000007 -0.044841 0.589615 13 H -0.000131 -0.000143 -0.000008 0.000001 -0.030386 -0.031849 14 H 0.000024 0.000003 0.007827 -0.001164 0.000000 0.000000 15 H -0.000008 0.000007 -0.001204 0.006731 0.000000 0.000000 16 H -0.000008 0.000001 -0.000131 -0.000143 0.000000 0.000000 13 14 15 16 1 C 0.004176 -0.000079 -0.000168 -0.000086 2 C -0.000086 -0.005393 -0.005251 0.004176 3 O -0.025501 -0.000002 0.000000 0.000001 4 O 0.000001 -0.034589 -0.035078 -0.025501 5 C 0.380510 0.000000 0.000000 0.000000 6 C 0.000000 0.351127 0.348394 0.380510 7 H -0.000131 0.000024 -0.000008 -0.000008 8 H -0.000143 0.000003 0.000007 0.000001 9 H -0.000008 0.007827 -0.001204 -0.000131 10 H 0.000001 -0.001164 0.006731 -0.000143 11 H -0.030386 0.000000 0.000000 0.000000 12 H -0.031849 0.000000 0.000000 0.000000 13 H 0.487358 0.000000 0.000000 0.000000 14 H 0.000000 0.574158 -0.044841 -0.030386 15 H 0.000000 -0.044841 0.589615 -0.031849 16 H 0.000000 -0.030386 -0.031849 0.487358 Total atomic charges: 1 1 C -0.069097 2 C -0.069097 3 O -0.644714 4 O -0.644714 5 C -0.250183 6 C -0.250183 7 H 0.211929 8 H 0.179036 9 H 0.211929 10 H 0.179036 11 H 0.183315 12 H 0.173654 13 H 0.216060 14 H 0.183315 15 H 0.173654 16 H 0.216060 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321868 2 C 0.321868 3 O -0.644714 4 O -0.644714 5 C 0.322846 6 C 0.322846 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Charge= 0.0000 esu Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 1.5744 Tot= 1.5744 Quadrupole moment (Debye-Ang): XX= -36.6887 YY= -31.5863 ZZ= -37.0133 XY= 5.7791 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1977 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7815 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.4567 XYZ= -2.2330 Hexadecapole moment (Debye-Ang**3): XXXX= -144.7795 YYYY= -761.4838 ZZZZ= -143.6726 XXXY= -115.1281 XXXZ= 0.0000 YYYX= -89.3673 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -161.1019 XXZZ= -50.0821 YYZZ= -151.6277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -38.5575 N-N= 2.549931807909D+02 E-N=-1.226608371083D+03 KE= 3.044577248121D+02 Symmetry A KE= 1.534326930477D+02 Symmetry B KE= 1.510250317644D+02 << leave link 601 at 01/10/93 14:53:9 memused= 1015808 >> cpu/sys/idl seconds: 7.0000 0.4500 8.5500 executing /home/chemdc1/chemist/sender/g90/l9999.exe Test job not archived. 1\1\CMU-CHEMDC1\SP\RHF\3-21G\C4H10O2\SENDER\10-Jan-93\0\\#HF/3-21G GFI NPUT IOP(6/7=1)\\1,2-dimethoxy-ethane aga 3-21g\\0,1\C\C,1,1.5157\O,1, 1.4336,2,107.3339\O,2,1.4336,1,107.3339,3,78.2041,0\C,3,1.4322,1,114.6 912,2,187.907,0\C,4,1.4322,2,114.6912,1,187.907,0\H,1,1.0834,2,108.617 1,4,-42.1577,0\H,1,1.0863,2,110.3364,4,198.4475,0\H,2,1.0834,1,108.617 1,3,-42.1577,0\H,2,1.0863,1,110.3364,3,198.4475,0\H,5,1.0854,3,111.371 2,1,60.1381,0\H,5,1.0865,3,111.5765,1,-61.4344,0\H,5,1.0793,3,106.765, 1,179.3328,0\H,6,1.0854,4,111.3712,2,60.1381,0\H,6,1.0865,4,111.5765,2 ,-61.4344,0\H,6,1.0793,4,106.765,2,179.3328,0\\Version=DecStation-Ultr ix-G90RevJ\State=1-A\HF=-305.2775527\RMSD=0.114D-08\Dipole=-0.4806682, -0.390657,0.\PG=C02 [X(C4H10O2)]\\@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN 0Normal termination of Gaussian 90. STATUS OF FILES RWF: /home/chemdc1/chemist/sender/tmp/g90-sena22578.rwf 659456 words ...deleted INT: /home/chemdc1/chemist/sender/tmp/g90-sena22578.int 5310464 words ...deleted D2E: /home/chemdc1/chemist/sender/tmp/g90-sena22578.d2e 0 words ...deleted CHK: myruns/agad95.chk 276480 words ...saved SCR: /home/chemdc1/chemist/sender/tmp/g90-sena22578.scr 915456 words ...deleted << leave link 9999 at 01/10/93 14:53:14, memused= 1015808 >> cpu/sys/idl seconds: 0.1167 0.4833 3.4000 total usr/sys seconds: 764.6500 182.5000