1Entering Gaussian System, Link 0=g92 Initial command: /programs/g92/l1.exe /work/g92-19452.int-inp -scrdir /work 1Entering Link 1 = /programs/g92/l1.exe PID= 16394. Copyright (c) 1992, Gaussian, Inc. All Rights Reserved. This work is based on 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., 4415 Fifth Avenue, Pittsburgh, PA 15213 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., 4415 Fifth Avenue, Pittsburgh, PA 15213 Cite this work as: Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992. ******************************************** Gaussian 92: IBM-RS6000-G92RevC 18-Jul-1992 12-Jan-1993 ******************************************** ------------------------------- #N HF/GEN 5D/7F FREQ SCF=DIRECT ------------------------------- 1/10=4,29=10000,30=1/1,3; 2/12=2/2; 3/5=7,8=11,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,11=10/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=11/1,2,10; 10/6=1,9=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 99//99; ------------------------------------------------- SCF dzp/tzp(O) Methanoldimer C1 E= -230.132207071 ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 HBR O1 HBR roh C1 O1 rco1 HBR w1 HT1 C1 rt1 O1 wt1 HBR d 0 HA1 C1 rab1a O1 wab1a HT1 d1 0 HB1 C1 rab1b O1 wab1b HT1 d2 0 X HBR 1. O1 half C1 180. 0 O2 HBR rbr X half O1 b 0 H O2 rohf HBR wf X p 0 C2 O2 rco2 H wc2 HBR q 0 HT2 C2 rt2 O2 wt2 H r 0 HA2 C2 rab2a O2 wab2a HT2 da 0 HB2 C2 rab2b O2 wab2b HT2 db 0 Variables: roh 0.95086 rco1 1.39157 rt1 1.08823 rab1a 1.09427 rab1b 1.09411 rbr 2.00433 rohf 0.9466 rco2 1.40253 rt2 1.08607 rab2a 1.09138 rab2b 1.09131 w1 109.5082 wt1 108.0175 wab1a 112.2759 wab1b 112.2854 half 90.998 wf 124.1089 wc2 110.361 wt2 107.2949 wab2a 111.5581 wab2b 111.72 d 179.3123 d1 118.9649 d2 -119.0422 b 186.6564 p -85.7607 q -148.8585 r 178.6639 da 118.8855 db -118.7838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. 0Initialization pass. --------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! roh 0.9509 calculate D2E/DX2 analytically ! ! rco1 1.3916 calculate D2E/DX2 analytically ! ! rt1 1.0882 calculate D2E/DX2 analytically ! ! rab1a 1.0943 calculate D2E/DX2 analytically ! ! rab1b 1.0941 calculate D2E/DX2 analytically ! ! rbr 2.0043 calculate D2E/DX2 analytically ! ! rohf 0.9466 calculate D2E/DX2 analytically ! ! rco2 1.4025 calculate D2E/DX2 analytically ! ! rt2 1.0861 calculate D2E/DX2 analytically ! ! rab2a 1.0914 calculate D2E/DX2 analytically ! ! rab2b 1.0913 calculate D2E/DX2 analytically ! ! w1 109.5082 calculate D2E/DX2 analytically ! ! wt1 108.0175 calculate D2E/DX2 analytically ! ! wab1a 112.2759 calculate D2E/DX2 analytically ! ! wab1b 112.2854 calculate D2E/DX2 analytically ! ! half 90.998 calculate D2E/DX2 analytically ! ! wf 124.1089 calculate D2E/DX2 analytically ! ! wc2 110.361 calculate D2E/DX2 analytically ! ! wt2 107.2949 calculate D2E/DX2 analytically ! ! wab2a 111.5581 calculate D2E/DX2 analytically ! ! wab2b 111.72 calculate D2E/DX2 analytically ! ! d 179.3123 calculate D2E/DX2 analytically ! ! d1 118.9649 calculate D2E/DX2 analytically ! ! d2 -119.0422 calculate D2E/DX2 analytically ! ! b 186.6564 calculate D2E/DX2 analytically ! ! p -85.7607 calculate D2E/DX2 analytically ! ! q -148.8585 calculate D2E/DX2 analytically ! ! r 178.6639 calculate D2E/DX2 analytically ! ! da 118.8855 calculate D2E/DX2 analytically ! ! db -118.7838 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Initial trust radius is 3.000D-01. Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 H 2 2 O 1 .950864( 1) 3 3 C 2 1.391572( 2) 1 109.508( 13) 4 4 H 3 1.088234( 3) 2 108.018( 14) 1 179.312( 24) 0 5 5 H 3 1.094269( 4) 2 112.276( 15) 4 118.965( 25) 0 6 6 H 3 1.094109( 5) 2 112.285( 16) 4 -119.042( 26) 0 7 X 1 1.000000( 6) 2 90.998( 17) 3 180.000( 27) 0 8 7 O 1 2.004334( 7) 7 90.998( 18) 2 186.656( 28) 0 9 8 H 8 .946603( 8) 1 124.109( 19) 7 -85.761( 29) 0 10 9 C 8 1.402532( 9) 9 110.361( 20) 1 -148.858( 30) 0 11 10 H 10 1.086067( 10) 8 107.295( 21) 9 178.664( 31) 0 12 11 H 10 1.091382( 11) 8 111.558( 22) 11 118.886( 32) 0 13 12 H 10 1.091308( 12) 8 111.720( 23) 11 -118.784( 33) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 8 .000000 .000000 .950864 3 6 1.311687 .000000 1.415568 4 1 1.283402 .012421 2.503363 5 1 1.862871 -.891765 1.101917 6 1 1.870434 .879129 1.080890 7 -1 -.999848 .000000 -.017418 8 8 .069575 .232297 -1.989611 9 1 .031677 -.482414 -2.609135 10 6 -.511025 1.385066 -2.538357 11 1 -.462639 2.162527 -1.781551 12 1 .030721 1.724827 -3.422771 13 1 -1.557578 1.223704 -2.802255 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .950864 .000000 3 C 1.929859 1.391572 .000000 4 H 2.813202 2.014331 1.088234 .000000 5 H 2.340887 2.070833 1.094269 1.765612 .000000 6 H 2.332319 2.070820 1.094109 1.766131 1.771034 7 X 1.000000 1.391857 2.719677 3.401135 3.200518 8 O 2.004334 2.950457 3.632086 4.659243 3.746595 9 H 2.653547 3.592676 4.250809 5.286711 4.158455 10 C 2.936463 3.788696 4.568831 5.524769 4.906215 11 H 2.839803 3.515203 4.248097 5.102167 4.801155 12 H 3.832928 4.701559 5.293905 6.294491 5.538604 13 H 3.431638 4.243749 5.245967 6.139053 5.605109 6 7 8 9 10 6 H .000000 7 X 3.196509 .000000 8 O 3.617936 2.255477 .000000 9 H 4.341786 2.830859 .946603 .000000 10 C 4.361912 2.917618 1.402532 1.946026 .000000 11 H 3.909464 2.842056 2.013039 2.815129 1.086067 12 H 4.937886 3.953927 2.069566 2.352428 1.091382 13 H 5.191225 3.092545 2.071450 2.339629 1.091308 11 12 13 11 H .000000 12 H 1.768782 .000000 13 H 1.766951 1.777318 .000000 Interatomic angles: H1-O2-C3=109.5082 O2-C3-H4=108.0175 O2-C3-H5=112.2759 H4-C3-H5=107.9935 O2-C3-H6=112.2854 H4-C3-H6=108.0514 H5-C3-H6=108.0534 O2-H1-X7= 90.998 O2-H1-O8=173.0511 X7-H1-O8= 90.998 H1-O8-H9=124.1089 H1-O8-C10=117.9868 H9-O8-C10=110.361 O8-C10-H11=107.2949 O8-C10-H12=111.5581 H11-C10-H12=108.6459 O8-C10-H13=111.72 H11-C10-H13=108.4863 H12-C10-H13=109.0322 STOICHIOMETRY C2H8O2 FRAMEWORK GROUP C1[X(C2H8O2)] DEG. OF FREEDOM 30 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 1 .565386 -.138268 -.473682 2 8 1.439762 -.511522 -.490728 3 6 2.268781 .207615 .364867 4 1 3.257354 -.246422 .336079 5 1 2.368728 1.254575 .062692 6 1 1.915678 .185753 1.400200 7 8 -1.300070 .548589 -.217445 8 1 -1.705389 1.202521 -.768939 9 6 -2.266316 -.339576 .277155 10 1 -1.746996 -1.078539 .880299 11 1 -2.997337 .172303 .905408 12 1 -2.789755 -.856688 -.528797 ---------------------------------------------------------- Rotational constants (GHZ): 18.1941448 2.1178691 2.0793357 Isotopes: H-1,O-16,C-12,H-1,H-1,H-1,O-16,H-1,C-12,H-1,H-1,H-1 General basis read from cards: (S, S=P, 5D, 7F) SIGNIFICANT RENORMALIZATION REQUIRED .9741348691D+00 There are 108 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. 108 basis functions 164 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 128.1088434186 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.128D-02 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. PROJECTED INDO GUESS. Alpha deviation from unit magnitude is 6.22D-15 for orbital 30. Alpha deviation from orthogonality is 4.15D-15 for orbitals 54 30. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry used by symmetrizing Fock matrices. IEnd= 56018 IEndB= 56018 NGot= 2000000 MDV= 1960863 LenX= 1960863 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=1 JSym2E=1. Fock matrices symmetrized in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -230.132207071 A.U. AFTER 13 CYCLES CONVG = .3721D-08 -V/T = 2.0007 S**2 = .0000 KE= 2.299720885995D+02 PE=-7.986291896024D+02 EE= 2.104160505134D+02 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. MDV= 2000000 MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E=2 JSym2E=2. Integrals replicated using symmetry in FoFDir. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Grad1E: Ngot = 2000000 Grad1E: In-core method used. RysSet: KIntrp= 12920 KCalc= 0 KAssym= 43864 Using generalized density number 0. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: can do 12 atoms at a time, so will make 1 passes doing MaxLOS=2. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. FoFDir used for L=0 through L=2. Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. MDV= 2000000 MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 39 IRICut= 19 DoRegI=T DoRafI=T ISym2E=2 JSym2E=2. Integrals replicated using symmetry in FoFDir. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 36 vectors were produced by pass 5. 20 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.55D-15 Conv= 1.00D-12. Inverted reduced A of dimension 239 with in-core refinement. Compute integral second derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 14186 KCalc= 0 KAssym= 42598 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F). MinBra= 0 MaxBra= 2 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 2 MinLRy= 3. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Full mass-weighted force constant matrix: Low frequencies --- -.2893 -.0019 -.0008 .0010 .1573 .3052 Low frequencies --- 28.6648 37.0383 47.5427 0Harmonic 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 4 5 ?A ?A ?A ?A ?A Frequencies --- 28.6648 37.0383 47.5427 94.1158 128.4749 Reduced masses --- 2.5757 2.0394 1.2865 2.7365 1.2149 Force constants --- .0012 .0016 .0017 .0143 .0118 IR Intensities --- 7.0450 1.2617 18.8681 4.8286 .1191 Raman Activities --- .1807 .1225 .1973 .0257 .0108 Depolarizations --- .7372 .6769 .7381 .7479 .7345 Coord Atom Element: 1 1 1 .03460 -.03101 .02478 .07598 .06326 2 1 1 -.02822 .12800 -.09975 .24107 .03006 3 1 1 -.15105 -.14058 -.05954 .13837 -.11866 1 2 8 .08013 -.08611 .04944 .02049 .06147 2 2 8 .07872 -.00780 -.04433 .11277 .02359 3 2 8 -.15541 .01509 -.00034 .06061 -.06567 1 3 6 -.10295 -.08688 -.04145 .23909 .00194 2 3 6 -.05753 -.03220 .06302 -.08351 -.00350 3 3 6 .13636 .03661 -.00286 .01228 .01614 1 4 1 -.03917 -.16308 -.01100 .14490 -.13338 2 4 1 .08324 -.21162 .12400 -.28154 -.32739 3 4 1 .10526 .25011 .07926 -.09749 .47729 1 5 1 -.21376 .14410 -.09119 .42372 .43825 2 5 1 .04348 -.09349 .04989 -.09195 -.11909 3 5 1 .45067 -.09905 -.06564 .04335 -.24324 1 6 1 -.20414 -.24678 -.09572 .33354 -.35667 2 6 1 -.40484 .17909 .10830 -.05427 .39790 3 6 1 .09481 -.01358 -.02054 .04560 -.09910 1 7 8 .01464 -.01867 .04347 -.16033 -.01116 2 7 8 -.08461 .09613 -.06887 -.03321 -.02282 3 7 8 -.12297 -.09574 -.00789 -.12781 .04554 1 8 1 .00090 -.22616 .06819 -.24467 .02334 2 8 1 -.17266 .12212 .19187 -.00071 -.01945 3 8 1 -.21749 .08847 .28373 -.02638 .02373 1 9 6 .00993 .20314 -.05352 -.09510 -.05478 2 9 6 .07560 -.06780 .04049 -.00630 .00293 3 9 6 .15337 .04457 -.00239 .04637 .00755 1 10 1 .02263 .44457 -.07923 .01196 -.11050 2 10 1 .17110 -.10860 -.28096 -.10946 .04144 3 10 1 .25970 -.21350 -.37406 -.17218 .10243 1 11 1 .09864 .33200 .26162 .11658 -.11706 2 11 1 .24896 -.22957 .04524 -.01281 .03831 3 11 1 .11535 .32644 .36061 .29899 -.09364 1 12 1 -.09619 .02509 -.42126 -.35711 .02354 2 12 1 -.06274 .00285 .42563 .11643 -.04720 3 12 1 .31106 .11498 -.01070 .13791 -.01145 6 7 8 9 10 ?A ?A ?A ?A ?A Frequencies --- 171.5081 351.6972 658.9972 1154.4504 1177.3381 Reduced masses --- 4.3297 1.0921 1.0466 1.1121 5.0572 Force constants --- .0750 .0796 .2678 .8732 4.1301 IR Intensities --- .6744 130.5293 135.3194 15.8372 149.7075 Raman Activities --- .1834 2.3485 1.4362 3.1882 7.1262 Depolarizations --- .5783 .7441 .7495 .4920 .4019 Coord Atom Element: 1 1 1 .23999 .01970 .23773 .00880 -.04050 2 1 1 -.27346 .06953 .59555 .02529 -.08686 3 1 1 -.25704 -.08063 -.74331 -.04575 -.16458 1 2 8 .27679 -.00750 -.01159 .00088 -.01308 2 2 8 -.19682 .00199 -.02268 -.00015 -.01642 3 2 8 -.04834 .01098 .03221 .00218 -.01462 1 3 6 .01398 .00497 .00096 -.00157 .00630 2 3 6 .03326 -.00246 .00011 -.00064 .03436 3 3 6 .02714 -.00100 .00106 -.00026 .03114 1 4 1 .15100 .00840 .01807 -.00167 -.05482 2 4 1 .33145 .00665 .04189 -.00065 -.08518 3 4 1 .06851 -.03217 -.06446 -.00791 -.09643 1 5 1 -.29382 -.00815 -.05021 .00365 .11227 2 5 1 .06937 .00274 .00638 -.00046 .02276 3 5 1 .06023 .01138 .01031 -.00052 .03313 1 6 1 -.04855 .03289 .05117 .00537 .10966 2 6 1 -.10892 -.01905 -.02741 .00158 .01033 3 6 1 .00118 .00901 .01843 .00207 .06248 1 7 8 -.24488 .00797 .01263 .01336 -.25243 2 7 8 .20164 -.04349 -.01036 .01024 -.24399 3 7 8 .01616 -.05863 .02049 -.00395 .14003 1 8 1 -.42130 -.11480 -.00515 .61760 .21739 2 8 1 .15996 .53257 -.09890 .28421 -.05350 3 8 1 .09676 .71642 -.07312 -.12406 .04901 1 9 6 -.03174 .00006 -.01649 -.09430 .24244 2 9 6 -.03065 .00334 -.00226 -.01103 .28795 3 9 6 .01439 .00532 .00292 -.00700 -.16980 1 10 1 .15184 -.02681 -.05136 .40845 .48439 2 10 1 .06700 .15689 -.02326 .25370 .40815 3 10 1 -.02273 .21577 .00324 -.11696 -.22460 1 11 1 -.13478 -.10241 -.01470 -.06215 .20553 2 11 1 -.22466 .07958 .02625 -.26521 .04308 3 11 1 .05404 -.17683 -.01754 .23234 .01665 1 12 1 .06067 .12370 -.01719 -.06459 .21810 2 12 1 -.12835 -.18069 .02949 -.31958 .03643 3 12 1 .01534 .04187 -.01740 .17537 -.01500 11 12 13 14 15 ?A ?A ?A ?A ?A Frequencies --- 1193.2431 1202.5915 1277.7388 1278.6059 1473.9405 Reduced masses --- 1.1215 6.2817 1.2694 1.2781 1.3190 Force constants --- .9409 5.3526 1.2210 1.2311 1.6883 IR Intensities --- 37.4009 95.0171 3.4914 3.7260 40.7189 Raman Activities --- 1.9233 9.1452 3.7330 3.9734 2.3992 Depolarizations --- .4999 .3857 .7493 .7499 .6522 Coord Atom Element: 1 1 1 .16092 .18751 .00130 .00006 -.00689 2 1 1 .42189 .00376 .00314 .00152 -.02214 3 1 1 .37152 .05872 -.00154 -.00005 .01495 1 2 8 -.02112 .26183 -.00027 -.01615 -.00134 2 2 8 .00276 .21517 .00115 -.03857 .00211 3 2 8 -.00430 .26128 -.00155 .04667 -.00011 1 3 6 .05291 -.30062 -.00030 .03507 .00213 2 3 6 -.06520 -.23196 -.00273 .08465 -.00035 3 3 6 -.03483 -.28834 .00319 -.10400 -.00009 1 4 1 .26784 -.30827 .00420 -.07365 .00032 2 4 1 .37259 -.26433 .00752 -.17182 -.00444 3 4 1 .38870 -.31315 -.00387 .20901 .00669 1 5 1 -.35982 -.19634 -.01079 .29284 -.01275 2 5 1 -.04208 -.20204 -.00771 .25442 -.00153 3 5 1 -.09369 -.23992 -.01673 .55085 -.00473 1 6 1 -.33958 -.20819 .00952 -.38089 -.00392 2 6 1 .00822 -.21971 .01460 -.47860 -.00228 3 6 1 -.16652 -.23125 .00701 -.26316 -.00210 1 7 8 -.01684 -.02451 .00881 .00015 .08979 2 7 8 -.01722 -.01843 -.03518 -.00144 -.01433 3 7 8 .00693 .01275 -.04952 -.00121 .02346 1 8 1 .02281 .00399 .00488 .00162 -.66558 2 8 1 .00489 -.01401 -.00232 .00021 -.35708 3 8 1 .00638 -.00118 -.00718 -.00026 .16083 1 9 6 .01319 .02186 -.01828 -.00073 -.08945 2 9 6 .01732 .02480 .07866 .00274 .06619 3 9 6 -.01038 -.01407 .11007 .00295 -.06234 1 10 1 .03465 .03369 .03907 .00365 .29175 2 10 1 .02865 .03053 -.15844 -.00272 .27317 3 10 1 -.01542 -.01608 -.22970 -.00761 -.15016 1 11 1 .01642 .01701 -.46807 -.01391 .00780 2 11 1 .00886 -.00081 -.48396 -.01554 -.17682 3 11 1 .00233 .00229 .05469 .00280 .25634 1 12 1 .01216 .02332 .50553 .01525 .02516 2 12 1 -.00330 .01083 .26310 .00696 -.29876 3 12 1 .00332 -.00792 -.34076 -.00994 .09098 16 17 18 19 20 ?A ?A ?A ?A ?A Frequencies --- 1523.4072 1603.1771 1604.0468 1606.7279 1607.8853 Reduced masses --- 1.2576 1.1366 1.1306 1.0531 1.0524 Force constants --- 1.7196 1.7211 1.7139 1.6017 1.6031 IR Intensities --- 43.3403 21.3650 4.2885 2.7211 5.7259 Raman Activities --- 1.0286 7.7454 6.6821 15.1409 10.4168 Depolarizations --- .6551 .7474 .6819 .7468 .7469 Coord Atom Element: 1 1 1 -.30894 .01901 .02366 -.00924 .01504 2 1 1 -.57081 .02422 .02946 -.01527 .02501 3 1 1 -.55546 .01562 .04290 .00117 .02503 1 2 8 -.03408 .00134 .00629 -.00292 .00178 2 2 8 .06516 -.00234 -.00243 -.00474 -.00346 3 2 8 .04158 .00230 -.00002 .00604 -.00015 1 3 6 .09156 .03465 .06921 -.02907 .01567 2 3 6 -.06420 .01131 .03074 -.04246 .00297 3 3 6 -.02151 .04059 .05004 .03016 .02105 1 4 1 .20618 -.03871 -.15506 .21004 -.01742 2 4 1 .15819 -.10460 -.39261 .50117 -.04337 3 4 1 .19594 -.34420 -.39224 -.44557 -.20519 1 5 1 -.25991 -.08771 -.38407 .53863 -.02905 2 5 1 -.01072 -.01355 .01783 -.05386 -.00012 3 5 1 .05656 -.09018 -.11826 .08626 -.01385 1 6 1 -.20476 -.33890 -.41068 -.34353 -.18489 2 6 1 .12480 .00683 .02169 .14302 .04064 3 6 1 -.12154 -.09941 -.12246 -.09474 -.05213 1 7 8 -.00030 .00089 .00042 .00005 .00069 2 7 8 .00249 .00697 -.00268 -.00034 -.00589 3 7 8 .00159 -.00525 .00447 .00213 -.00653 1 8 1 .00583 .04113 -.02054 -.01568 -.00253 2 8 1 .00029 .02756 -.01110 -.00788 -.00775 3 8 1 -.00651 -.01214 .01110 .00490 -.00580 1 9 6 .00333 .04967 -.02678 -.01284 -.00286 2 9 6 -.00163 .06805 -.02712 -.00823 -.04268 3 9 6 -.00071 -.03894 .03708 .01503 -.03747 1 10 1 -.00610 -.51638 .31674 .11811 -.00304 2 10 1 .00468 -.25431 .00762 -.01510 .43054 3 10 1 .01594 .07368 -.22773 -.10944 .53880 1 11 1 -.00499 -.05759 -.01790 .00753 .09781 2 11 1 -.01278 -.36042 .29870 .13358 -.26223 3 11 1 -.00174 .19894 -.23446 -.08592 .28966 1 12 1 -.01142 -.06023 .03603 .03870 -.06761 2 12 1 .01644 -.34423 .06647 -.00146 .43855 3 12 1 -.00378 .28488 -.06694 -.02434 -.27515 21 22 23 24 25 ?A ?A ?A ?A ?A Frequencies --- 1617.5068 1620.3762 3142.2062 3170.8603 3192.4529 Reduced masses --- 1.0528 1.0628 1.0373 1.0354 1.1060 Force constants --- 1.6229 1.6442 6.0342 6.1335 6.6414 IR Intensities --- 4.2885 4.9323 72.9429 59.2813 97.7102 Raman Activities --- 17.8227 10.3778 135.8969 138.9956 74.8137 Depolarizations --- .7335 .7287 .0486 .0451 .7497 Coord Atom Element: 1 1 1 .00637 .05143 .01314 .00558 .00077 2 1 1 .01400 .08571 -.00173 -.00198 .00088 3 1 1 .00677 .08483 .00327 .00009 -.00105 1 2 8 .00232 .00900 .00071 -.00046 .00011 2 2 8 -.00296 -.01547 .00122 .00019 .00032 3 2 8 -.00171 -.00975 .00124 .00001 -.00038 1 3 6 .00316 -.00514 .00732 .00014 -.02348 2 3 6 -.00907 -.04855 .03980 -.00116 -.05667 3 3 6 -.00800 -.04176 .03221 -.00037 .07190 1 4 1 -.01881 -.05009 -.27558 -.00044 -.01631 2 4 1 -.04820 -.11004 .13107 .00033 -.00762 3 4 1 -.02173 -.08564 .01094 .00026 .01632 1 5 1 -.06071 -.15149 -.05873 .00120 .04542 2 5 1 .04200 .18218 -.64941 .01363 .66364 3 5 1 .13314 .63120 .20542 -.00408 -.19513 1 6 1 .00800 .07519 .22061 -.00271 .24788 2 6 1 .14580 .66858 .02862 -.00030 .01230 3 6 1 .00233 .02454 -.62190 .00805 -.66953 1 7 8 -.01745 .00337 .00015 .00087 .00006 2 7 8 .00311 -.00084 -.00007 .00096 .00004 3 7 8 -.00438 .00089 -.00015 -.00059 -.00006 1 8 1 .07066 -.01630 .00078 .00236 -.00093 2 8 1 .04318 -.00896 .00040 .00482 -.00011 3 8 1 -.01991 .00514 .00047 -.00345 -.00001 1 9 6 -.05860 .01584 .00076 .04680 -.00040 2 9 6 -.00384 .00631 -.00017 .01661 -.00014 3 9 6 -.00282 -.00149 -.00040 -.00613 -.00037 1 10 1 -.17308 .01007 .00195 .16929 .00123 2 10 1 -.09285 .00016 -.00302 -.23365 -.00119 3 10 1 .00998 -.00840 .00278 .19151 .00114 1 11 1 .48319 -.11140 -.00905 -.43762 .00075 2 11 1 .26887 -.07642 .00702 .32385 -.00038 3 11 1 .37288 -.07489 .00820 .38759 -.00080 1 12 1 .58465 -.13105 -.00300 -.30308 .00285 2 12 1 -.22148 .02046 -.00310 -.30883 .00307 3 12 1 -.25787 .07883 -.00515 -.49332 .00442 26 27 28 29 30 ?A ?A ?A ?A ?A Frequencies --- 3236.5439 3260.7179 3295.8762 4068.5237 4143.2016 Reduced masses --- 1.1080 1.1003 1.1035 1.0675 1.0673 Force constants --- 6.8385 6.8928 7.0624 10.4109 10.7944 IR Intensities --- 63.4956 61.1487 27.7454 389.7878 73.6084 Raman Activities --- 79.0004 95.6203 64.0391 97.8187 62.2059 Depolarizations --- .7498 .5502 .6374 .2927 .2966 Coord Atom Element: 1 1 1 -.00009 -.00792 -.00117 -.91869 -.04277 2 1 1 -.00130 .00961 -.00126 .38647 .01787 3 1 1 -.00090 .00502 .00105 .01292 -.00017 1 2 8 .00000 .00130 .00010 .05838 .00272 2 2 8 .00008 -.00091 .00005 -.02365 -.00106 3 2 8 .00006 -.00029 -.00003 -.00007 .00001 1 3 6 -.00038 -.07661 -.00034 .00080 -.00002 2 3 6 .00018 .04851 -.00013 -.00056 -.00007 3 3 6 -.00043 .01375 .00027 -.00016 -.00003 1 4 1 .00591 .86196 .00272 -.01478 -.00027 2 4 1 -.00260 -.40771 -.00126 .00336 .00005 3 4 1 -.00009 -.03443 -.00013 -.00237 -.00008 1 5 1 .00014 -.02539 .00027 -.00302 -.00009 2 5 1 .00028 -.18312 .00248 -.00641 .00001 3 5 1 .00003 .06582 -.00069 -.00110 -.00005 1 6 1 -.00157 .06341 .00078 -.00109 -.00003 2 6 1 -.00008 .01820 .00004 -.00178 .00001 3 6 1 .00482 -.19517 -.00247 -.00701 -.00035 1 7 8 -.00003 -.00006 -.00105 .00129 -.02551 2 7 8 .00036 -.00009 .00100 -.00234 .04417 3 7 8 .00050 .00001 -.00087 .00194 -.03680 1 8 1 -.00033 -.00018 .01132 -.02256 .42308 2 8 1 .00074 .00034 -.00411 .03050 -.69107 3 8 1 .00080 -.00012 .00461 -.02621 .58066 1 9 6 .01083 .00013 .05963 .00086 -.00167 2 9 6 -.05560 .00062 -.05374 .00092 .00012 3 9 6 -.07684 .00015 .04746 -.00054 -.00041 1 10 1 -.00078 .00232 -.45968 .00029 .00502 2 10 1 -.00644 -.00307 .63405 -.00139 -.00801 3 10 1 -.01800 .00274 -.52014 .00098 .00650 1 11 1 -.46713 .00005 -.14422 -.00428 -.00155 2 11 1 .34011 -.00032 .11076 -.00019 -.00175 3 11 1 .39212 -.00007 .13988 .00273 .00114 1 12 1 .33977 -.00332 -.10088 -.00265 -.00141 2 12 1 .32230 -.00310 -.11590 -.00241 -.00194 3 12 1 .53243 -.00483 -.17607 -.00138 .00142 0Harmonic 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 ?A ?A ?A Frequencies -- 28.6648 37.0383 47.5427 Red. masses -- 2.5757 2.0394 1.2865 Frc consts -- .0012 .0016 .0017 IR Inten -- 7.0450 1.2617 18.8681 Raman Activ -- .1807 .1225 .1973 Depolar -- .7372 .6769 .7381 Atom AN X Y Z X Y Z X Y Z 1 1 .03 -.03 -.15 -.03 .13 -.14 .02 -.10 -.06 2 8 .08 .08 -.16 -.09 -.01 .02 .05 -.04 .00 3 6 -.10 -.06 .14 -.09 -.03 .04 -.04 .06 .00 4 1 -.04 .08 .11 -.16 -.21 .25 -.01 .12 .08 5 1 -.21 .04 .45 .14 -.09 -.10 -.09 .05 -.07 6 1 -.20 -.40 .09 -.25 .18 -.01 -.10 .11 -.02 7 8 .01 -.08 -.12 -.02 .10 -.10 .04 -.07 -.01 8 1 .00 -.17 -.22 -.23 .12 .09 .07 .19 .28 9 6 .01 .08 .15 .20 -.07 .04 -.05 .04 .00 10 1 .02 .17 .26 .44 -.11 -.21 -.08 -.28 -.37 11 1 .10 .25 .12 .33 -.23 .33 .26 .05 .36 12 1 -.10 -.06 .31 .03 .00 .11 -.42 .43 -.01 4 5 6 ?A ?A ?A Frequencies -- 94.1158 128.4749 171.5081 Red. masses -- 2.7365 1.2149 4.3297 Frc consts -- .0143 .0118 .0750 IR Inten -- 4.8286 .1191 .6744 Raman Activ -- .0257 .0108 .1834 Depolar -- .7479 .7345 .5783 Atom AN X Y Z X Y Z X Y Z 1 1 .08 .24 .14 .06 .03 -.12 .24 -.27 -.26 2 8 .02 .11 .06 .06 .02 -.07 .28 -.20 -.05 3 6 .24 -.08 .01 .00 .00 .02 .01 .03 .03 4 1 .14 -.28 -.10 -.13 -.33 .48 .15 .33 .07 5 1 .42 -.09 .04 .44 -.12 -.24 -.29 .07 .06 6 1 .33 -.05 .05 -.36 .40 -.10 -.05 -.11 .00 7 8 -.16 -.03 -.13 -.01 -.02 .05 -.24 .20 .02 8 1 -.24 .00 -.03 .02 -.02 .02 -.42 .16 .10 9 6 -.10 -.01 .05 -.05 .00 .01 -.03 -.03 .01 10 1 .01 -.11 -.17 -.11 .04 .10 .15 .07 -.02 11 1 .12 -.01 .30 -.12 .04 -.09 -.13 -.22 .05 12 1 -.36 .12 .14 .02 -.05 -.01 .06 -.13 .02 7 8 9 ?A ?A ?A Frequencies -- 351.6972 658.9972 1154.4504 Red. masses -- 1.0921 1.0466 1.1121 Frc consts -- .0796 .2678 .8732 IR Inten -- 130.5293 135.3194 15.8372 Raman Activ -- 2.3485 1.4362 3.1882 Depolar -- .7441 .7495 .4920 Atom AN X Y Z X Y Z X Y Z 1 1 .02 .07 -.08 .24 .60 -.74 .01 .03 -.05 2 8 -.01 .00 .01 -.01 -.02 .03 .00 .00 .00 3 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 4 1 .01 .01 -.03 .02 .04 -.06 .00 .00 -.01 5 1 -.01 .00 .01 -.05 .01 .01 .00 .00 .00 6 1 .03 -.02 .01 .05 -.03 .02 .01 .00 .00 7 8 .01 -.04 -.06 .01 -.01 .02 .01 .01 .00 8 1 -.11 .53 .72 -.01 -.10 -.07 .62 .28 -.12 9 6 .00 .00 .01 -.02 .00 .00 -.09 -.01 -.01 10 1 -.03 .16 .22 -.05 -.02 .00 .41 .25 -.12 11 1 -.10 .08 -.18 -.01 .03 -.02 -.06 -.27 .23 12 1 .12 -.18 .04 -.02 .03 -.02 -.06 -.32 .18 10 11 12 ?A ?A ?A Frequencies -- 1177.3381 1193.2431 1202.5915 Red. masses -- 5.0572 1.1215 6.2817 Frc consts -- 4.1301 .9409 5.3526 IR Inten -- 149.7075 37.4009 95.0171 Raman Activ -- 7.1262 1.9233 9.1452 Depolar -- .4019 .4999 .3857 Atom AN X Y Z X Y Z X Y Z 1 1 -.04 -.09 -.16 .16 .42 .37 .19 .00 .06 2 8 -.01 -.02 -.01 -.02 .00 .00 .26 .22 .26 3 6 .01 .03 .03 .05 -.07 -.03 -.30 -.23 -.29 4 1 -.05 -.09 -.10 .27 .37 .39 -.31 -.26 -.31 5 1 .11 .02 .03 -.36 -.04 -.09 -.20 -.20 -.24 6 1 .11 .01 .06 -.34 .01 -.17 -.21 -.22 -.23 7 8 -.25 -.24 .14 -.02 -.02 .01 -.02 -.02 .01 8 1 .22 -.05 .05 .02 .00 .01 .00 -.01 .00 9 6 .24 .29 -.17 .01 .02 -.01 .02 .02 -.01 10 1 .48 .41 -.22 .03 .03 -.02 .03 .03 -.02 11 1 .21 .04 .02 .02 .01 .00 .02 .00 .00 12 1 .22 .04 -.02 .01 .00 .00 .02 .01 -.01 13 14 15 ?A ?A ?A Frequencies -- 1277.7388 1278.6059 1473.9405 Red. masses -- 1.2694 1.2781 1.3190 Frc consts -- 1.2210 1.2311 1.6883 IR Inten -- 3.4914 3.7260 40.7189 Raman Activ -- 3.7330 3.9734 2.3992 Depolar -- .7493 .7499 .6522 Atom AN X Y Z X Y Z X Y Z 1 1 .00 .00 .00 .00 .00 .00 -.01 -.02 .01 2 8 .00 .00 .00 -.02 -.04 .05 .00 .00 .00 3 6 .00 .00 .00 .04 .08 -.10 .00 .00 .00 4 1 .00 .01 .00 -.07 -.17 .21 .00 .00 .01 5 1 -.01 -.01 -.02 .29 .25 .55 -.01 .00 .00 6 1 .01 .01 .01 -.38 -.48 -.26 .00 .00 .00 7 8 .01 -.04 -.05 .00 .00 .00 .09 -.01 .02 8 1 .00 .00 -.01 .00 .00 .00 -.67 -.36 .16 9 6 -.02 .08 .11 .00 .00 .00 -.09 .07 -.06 10 1 .04 -.16 -.23 .00 .00 -.01 .29 .27 -.15 11 1 -.47 -.48 .05 -.01 -.02 .00 .01 -.18 .26 12 1 .51 .26 -.34 .02 .01 -.01 .03 -.30 .09 16 17 18 ?A ?A ?A Frequencies -- 1523.4072 1603.1771 1604.0468 Red. masses -- 1.2576 1.1366 1.1306 Frc consts -- 1.7196 1.7211 1.7139 IR Inten -- 43.3403 21.3650 4.2885 Raman Activ -- 1.0286 7.7454 6.6821 Depolar -- .6551 .7474 .6819 Atom AN X Y Z X Y Z X Y Z 1 1 -.31 -.57 -.56 .02 .02 .02 .02 .03 .04 2 8 -.03 .07 .04 .00 .00 .00 .01 .00 .00 3 6 .09 -.06 -.02 .03 .01 .04 .07 .03 .05 4 1 .21 .16 .20 -.04 -.10 -.34 -.16 -.39 -.39 5 1 -.26 -.01 .06 -.09 -.01 -.09 -.38 .02 -.12 6 1 -.20 .12 -.12 -.34 .01 -.10 -.41 .02 -.12 7 8 .00 .00 .00 .00 .01 -.01 .00 .00 .00 8 1 .01 .00 -.01 .04 .03 -.01 -.02 -.01 .01 9 6 .00 .00 .00 .05 .07 -.04 -.03 -.03 .04 10 1 -.01 .00 .02 -.52 -.25 .07 .32 .01 -.23 11 1 .00 -.01 .00 -.06 -.36 .20 -.02 .30 -.23 12 1 -.01 .02 .00 -.06 -.34 .28 .04 .07 -.07 19 20 21 ?A ?A ?A Frequencies -- 1606.7279 1607.8853 1617.5068 Red. masses -- 1.0531 1.0524 1.0528 Frc consts -- 1.6017 1.6031 1.6229 IR Inten -- 2.7211 5.7259 4.2885 Raman Activ -- 15.1409 10.4168 17.8227 Depolar -- .7468 .7469 .7335 Atom AN X Y Z X Y Z X Y Z 1 1 -.01 -.02 .00 .02 .03 .03 .01 .01 .01 2 8 .00 .00 .01 .00 .00 .00 .00 .00 .00 3 6 -.03 -.04 .03 .02 .00 .02 .00 -.01 -.01 4 1 .21 .50 -.45 -.02 -.04 -.21 -.02 -.05 -.02 5 1 .54 -.05 .09 -.03 .00 -.01 -.06 .04 .13 6 1 -.34 .14 -.09 -.18 .04 -.05 .01 .15 .00 7 8 .00 .00 .00 .00 -.01 -.01 -.02 .00 .00 8 1 -.02 -.01 .00 .00 -.01 -.01 .07 .04 -.02 9 6 -.01 -.01 .02 .00 -.04 -.04 -.06 .00 .00 10 1 .12 -.02 -.11 .00 .43 .54 -.17 -.09 .01 11 1 .01 .13 -.09 .10 -.26 .29 .48 .27 .37 12 1 .04 .00 -.02 -.07 .44 -.28 .58 -.22 -.26 22 23 24 ?A ?A ?A Frequencies -- 1620.3762 3142.2062 3170.8603 Red. masses -- 1.0628 1.0373 1.0354 Frc consts -- 1.6442 6.0342 6.1335 IR Inten -- 4.9323 72.9429 59.2813 Raman Activ -- 10.3778 135.8969 138.9956 Depolar -- .7287 .0486 .0451 Atom AN X Y Z X Y Z X Y Z 1 1 .05 .09 .08 .01 .00 .00 .01 .00 .00 2 8 .01 -.02 -.01 .00 .00 .00 .00 .00 .00 3 6 -.01 -.05 -.04 .01 .04 .03 .00 .00 .00 4 1 -.05 -.11 -.09 -.28 .13 .01 .00 .00 .00 5 1 -.15 .18 .63 -.06 -.65 .21 .00 .01 .00 6 1 .08 .67 .02 .22 .03 -.62 .00 .00 .01 7 8 .00 .00 .00 .00 .00 .00 .00 .00 .00 8 1 -.02 -.01 .01 .00 .00 .00 .00 .00 .00 9 6 .02 .01 .00 .00 .00 .00 .05 .02 -.01 10 1 .01 .00 -.01 .00 .00 .00 .17 -.23 .19 11 1 -.11 -.08 -.07 -.01 .01 .01 -.44 .32 .39 12 1 -.13 .02 .08 .00 .00 -.01 -.30 -.31 -.49 25 26 27 ?A ?A ?A Frequencies -- 3192.4529 3236.5439 3260.7179 Red. masses -- 1.1060 1.1080 1.1003 Frc consts -- 6.6414 6.8385 6.8928 IR Inten -- 97.7102 63.4956 61.1487 Raman Activ -- 74.8137 79.0004 95.6203 Depolar -- .7497 .7498 .5502 Atom AN X Y Z X Y Z X Y Z 1 1 .00 .00 .00 .00 .00 .00 -.01 .01 .01 2 8 .00 .00 .00 .00 .00 .00 .00 .00 .00 3 6 -.02 -.06 .07 .00 .00 .00 -.08 .05 .01 4 1 -.02 -.01 .02 .01 .00 .00 .86 -.41 -.03 5 1 .05 .66 -.20 .00 .00 .00 -.03 -.18 .07 6 1 .25 .01 -.67 .00 .00 .00 .06 .02 -.20 7 8 .00 .00 .00 .00 .00 .00 .00 .00 .00 8 1 .00 .00 .00 .00 .00 .00 .00 .00 .00 9 6 .00 .00 .00 .01 -.06 -.08 .00 .00 .00 10 1 .00 .00 .00 .00 -.01 -.02 .00 .00 .00 11 1 .00 .00 .00 -.47 .34 .39 .00 .00 .00 12 1 .00 .00 .00 .34 .32 .53 .00 .00 .00 28 29 30 ?A ?A ?A Frequencies -- 3295.8762 4068.5237 4143.2016 Red. masses -- 1.1035 1.0675 1.0673 Frc consts -- 7.0624 10.4109 10.7944 IR Inten -- 27.7454 389.7878 73.6084 Raman Activ -- 64.0391 97.8187 62.2059 Depolar -- .6374 .2927 .2966 Atom AN X Y Z X Y Z X Y Z 1 1 .00 .00 .00 -.92 .39 .01 -.04 .02 .00 2 8 .00 .00 .00 .06 -.02 .00 .00 .00 .00 3 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 4 1 .00 .00 .00 -.01 .00 .00 .00 .00 .00 5 1 .00 .00 .00 .00 -.01 .00 .00 .00 .00 6 1 .00 .00 .00 .00 .00 -.01 .00 .00 .00 7 8 .00 .00 .00 .00 .00 .00 -.03 .04 -.04 8 1 .01 .00 .00 -.02 .03 -.03 .42 -.69 .58 9 6 .06 -.05 .05 .00 .00 .00 .00 .00 .00 10 1 -.46 .63 -.52 .00 .00 .00 .01 -.01 .01 11 1 -.14 .11 .14 .00 .00 .00 .00 .00 .00 12 1 -.10 -.12 -.18 .00 .00 .00 .00 .00 .00 ------------------- - THERMOCHEMISTRY - ------------------- TEMPERATURE 298.150 KELVIN. PRESSURE 1.00000 ATM. ATOM 1 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 2 HAS ATOMIC NUMBER 8 AND MASS 15.99491 ATOM 3 HAS ATOMIC NUMBER 6 AND MASS 12.00000 ATOM 4 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 5 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 6 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 7 HAS ATOMIC NUMBER 8 AND MASS 15.99491 ATOM 8 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 9 HAS ATOMIC NUMBER 6 AND MASS 12.00000 ATOM 10 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 11 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 12 HAS ATOMIC NUMBER 1 AND MASS 1.00783 Molecular mass: 64.05243 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 99.19351 852.14954 867.94124 X .99976 -.02113 -.00587 Y -.01950 -.97891 .20338 Z -.01004 -.20321 -.97908 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) .87318 .10164 .09979 ROTATIONAL CONSTANTS (GHZ) 18.19414 2.11787 2.07934 ZERO-POINT VIBRATIONAL ENERGY 292902.4 (JOULES/MOL) 70.00536 (KCAL/MOL) .1115606 (HARTREE/PARTICLE) WARNING-- EXPLICIT CONSIDERATION OF 7 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 41.24 53.29 68.40 135.41 184.85 (KELVIN) 246.76 506.01 948.14 1660.99 1693.92 1716.80 1730.25 1838.37 1839.62 2120.66 2191.83 2306.60 2307.85 2311.71 2313.38 2327.22 2331.35 4520.91 4562.13 4593.20 4656.64 4691.42 4742.00 5853.66 5961.11 SUM OF THERMAL ENERGIES: .1196252 (HARTREE/PARTICLE) SUM OF HARTREE-FOCK AND THERMAL ENERGIES: -230.0125819 (HARTREE/PARTICLE) E CV S JOULES/MOL JOULES/MOL-KELVIN JOULES/MOL-KELVIN TOTAL 314075.857 91.156 381.669 ELECTRONIC .000 .000 .000 TRANSLATIONAL 3718.457 12.472 160.625 ROTATIONAL 3718.457 12.472 107.939 VIBRATIONAL 306638.943 66.213 113.104 VIBRATION 1 2482.923 8.301 24.768 VIBRATION 2 2485.567 8.292 22.642 VIBRATION 3 2489.836 8.278 20.573 VIBRATION 4 2521.437 8.173 14.948 VIBRATION 5 2557.871 8.053 12.421 VIBRATION 6 2618.887 7.856 10.121 VIBRATION 7 3047.266 6.576 4.848 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 75.066 21.787 91.221 ELECTRONIC .000 .000 .000 TRANSLATIONAL .889 2.981 38.390 ROTATIONAL .889 2.981 25.798 VIBRATIONAL 73.288 15.825 27.033 VIBRATION 1 .593 1.984 5.920 VIBRATION 2 .594 1.982 5.412 VIBRATION 3 .595 1.979 4.917 VIBRATION 4 .603 1.953 3.573 VIBRATION 5 .611 1.925 2.969 VIBRATION 6 .626 1.878 2.419 VIBRATION 7 .728 1.572 1.159 Q LOG10(Q) LN(Q) TOTAL BOT .300726E-35 -35.521829 -89.854076 TOTAL V=0 .619668E+16 15.792159 28.300746 VIB (BOT) .153927E-47 -47.812687 -110.092779 VIB (BOT) 1 .722353E+01 .858749 1.977343 VIB (BOT) 2 .558747E+01 .747215 1.720526 VIB (BOT) 3 .434919E+01 .638408 1.469989 VIB (BOT) 4 .218301E+01 .339055 .780703 VIB (BOT) 5 .158742E+01 .200692 .462111 VIB (BOT) 6 .117445E+01 .069834 .160799 VIB (BOT) 7 .524022E+00 -.280650 -.646222 VIB (V=0) .317176E+04 3.501301 8.062043 VIB (V=0) 1 .774081E+01 .888786 2.046506 VIB (V=0) 2 .610980E+01 .786027 1.809893 VIB (V=0) 3 .487783E+01 .688227 1.584701 VIB (V=0) 4 .273954E+01 .437677 1.007788 VIB (V=0) 5 .216430E+01 .335318 .772099 VIB (V=0) 6 .177645E+01 .249553 .574618 VIB (V=0) 7 .122429E+01 .087885 .202363 ELECTRONIC .100000E+01 .000000 .000000 TRANSLATIONAL .201495E+08 7.304264 16.818689 ROTATIONAL .969603E+05 4.986594 11.482057 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000000184 .000000261 .000000556 2 8 -.000000541 .000000067 -.000000371 3 6 .000000034 .000000220 .000000295 4 1 .000000038 -.000000033 -.000000242 5 1 .000000216 -.000000137 .000000021 6 1 -.000000051 -.000000132 -.000000006 7 8 .000000684 -.000000719 -.000000952 8 1 -.000000296 .000000520 .000000309 9 6 .000000059 -.000000047 .000000175 10 1 -.000000083 .000000056 .000000168 11 1 -.000000226 -.000000153 .000000150 12 1 -.000000019 .000000097 -.000000104 ------------------------------------------------------------------- MAX .000000952 RMS .000000319 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 2 O 1 .000000( 1) 3 C 2 .000000( 2) 1 .000000( 13) 4 H 3 .000000( 3) 2 .000000( 14) 1 .000000( 24) 0 5 H 3 .000000( 4) 2 .000000( 15) 4 .000000( 25) 0 6 H 3 .000000( 5) 2 .000000( 16) 4 .000000( 26) 0 X 1 .000000( 6) 2 -.000001( 17) 3 .000000( 27) 0 7 O 1 .000000( 7) 7 -.000001( 18) 2 .000000( 28) 0 8 H 8 -.000001( 8) 1 .000001( 19) 7 .000000( 29) 0 9 C 8 .000000( 9) 9 .000001( 20) 1 .000001( 30) 0 10 H 10 .000000( 10) 8 .000000( 21) 9 .000000( 31) 0 11 H 10 .000000( 11) 8 .000000( 22) 11 .000000( 32) 0 12 H 10 .000000( 12) 8 .000000( 23) 11 .000000( 33) 0 ------------------------------------------------------------------------ MAX .000001006 RMS .000000346 FORCE CONSTANTS IN CARTESIAN COORDINATES (HARTREES/BOHR). 1 2 3 4 5 1 .709202D-01 2 -.712510D-03 .156915D-01 3 .698957D-02 .190498D-03 .594105D+00 4 -.591880D-01 .741508D-04 -.893609D-02 .434247D+00 5 .216158D-03 -.101942D-01 -.269437D-03 -.115579D-03 .583599D-01 6 .474680D-01 -.474056D-05 -.587018D+00 .814828D-01 -.486175D-03 7 -.198332D-02 .261963D-03 -.189007D-02 -.296973D+00 .586651D-04 8 -.911221D-04 .126706D-04 -.100856D-03 .547254D-04 -.749992D-01 9 -.515733D-01 -.482139D-04 -.107763D-01 -.363184D-01 .833097D-04 10 -.788023D-02 -.152514D-03 -.934310D-03 -.552162D-02 -.392025D-03 11 .109984D-04 .502210D-03 .569885D-04 -.513159D-04 .293668D-02 12 -.268849D-02 -.815059D-04 .268324D-02 -.744569D-02 -.250725D-04 13 .899460D-03 -.227001D-04 .266898D-02 -.375449D-01 .314603D-01 14 .889687D-03 .186836D-04 -.475951D-03 .389603D-02 .104467D-01 15 .895696D-04 .139539D-02 .113780D-02 -.135087D-01 .136231D-01 16 .963281D-03 -.776856D-04 .275198D-02 -.377786D-01 -.309769D-01 17 -.917317D-03 -.485077D-04 .504866D-03 -.370097D-02 .103023D-01 18 .118472D-03 -.136368D-02 .116631D-02 -.135703D-01 -.135572D-01 19 -.457051D-02 .458529D-03 .182182D-03 .356673D-02 -.270311D-03 20 .264380D-03 -.696299D-02 -.212560D-02 .678266D-03 .428797D-02 21 .145030D-02 -.340247D-04 -.156701D-02 -.293790D-02 .584120D-03 22 .419790D-03 .566279D-04 .751474D-03 -.683841D-03 .162527D-04 23 -.237365D-04 .146479D-02 -.202874D-02 .227951D-03 -.914915D-03 24 -.445663D-03 -.269686D-02 .395425D-03 .239635D-03 .113475D-02 25 .599870D-03 -.138160D-03 -.300097D-02 -.111199D-04 .217341D-03 26 -.128335D-03 .121607D-02 .680702D-02 -.926903D-03 -.148590D-02 27 -.114165D-02 .263709D-02 -.163167D-02 .106716D-02 -.103802D-02 28 .315585D-03 .700615D-04 .144939D-03 -.346801D-03 -.765049D-04 29 .188347D-03 -.927030D-03 -.459796D-03 -.298656D-03 .684750D-03 30 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36 .284816D-01 .583534D-02 .989809D-02 .711272D-01 .697173D-02 36 36 .739850D-01 FORCE CONSTANTS IN INTERNAL COORDINATES (ATOMIC UNITS). 1 2 3 4 5 1 .601048D+00 2 -.252937D-02 .436621D+00 3 -.226798D-02 .124991D-01 .373995D+00 4 -.872130D-03 .187196D-01 .376054D-02 .356572D+00 5 -.950180D-03 .184791D-01 .371069D-02 .470255D-02 .356998D+00 6 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00 7 .825530D-02 -.200526D-02 .437326D-03 .519097D-03 .534150D-03 8 -.628367D-03 .230650D-03 -.790938D-04 -.330054D-04 .151674D-04 9 -.230627D-02 .127651D-02 -.394427D-03 -.815494D-04 -.159170D-03 10 .116801D-03 .344985D-04 -.182531D-05 -.558867D-04 .377275D-04 11 .541386D-03 -.395353D-03 .748264D-04 .602881D-04 .771630D-04 12 .323101D-03 -.128523D-03 .693527D-04 -.142347D-04 -.522944D-04 13 .946746D-02 .448966D-01 .459635D-02 -.416885D-03 -.864124D-03 14 .367618D-02 .629004D-01 -.506109D-02 -.614489D-02 -.610698D-02 15 -.445349D-02 .601455D-01 -.557220D-02 -.907216D-02 -.727107D-02 16 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.112699D-01 .372612D-01 .368573D-02 21 .000000D+00 -.748271D-03 .588224D-02 .636354D-01 -.373088D-02 22 .000000D+00 -.146845D-02 -.372264D-02 .620975D-01 -.497107D-02 23 .000000D+00 -.115067D-02 -.422082D-02 .617572D-01 -.509965D-02 24 .000000D+00 -.656467D-04 -.330156D-05 .374645D-04 -.117596D-05 25 .000000D+00 .190795D-03 -.582655D-04 -.245513D-03 .442000D-04 26 .000000D+00 -.283990D-03 .600059D-04 .343355D-03 .409899D-05 27 .000000D+00 -.468361D-04 -.531954D-04 .120318D-03 -.120889D-03 28 .000000D+00 -.443735D-03 -.158824D-03 .552984D-03 .534227D-03 29 .000000D+00 .549359D-04 -.225931D-04 .214438D-03 -.791462D-04 30 .000000D+00 -.206847D-03 -.258285D-03 -.197970D-02 .453719D-04 31 .000000D+00 -.186916D-03 -.213553D-03 .342618D-03 .237319D-03 32 .000000D+00 -.210109D-04 .809249D-03 -.227739D-02 .139776D-01 33 .000000D+00 .867492D-04 -.977656D-03 .229521D-02 -.141289D-01 11 12 13 14 15 11 .364969D+00 12 .384157D-02 .365215D+00 13 -.134186D-03 -.203462D-03 .188802D+00 14 .135841D-03 -.689492D-05 .260875D-01 .295790D+00 15 .103263D-03 -.253001D-04 -.469309D-02 .337096D-01 .298322D+00 16 .895389D-04 -.498086D-04 -.506842D-02 .337011D-01 .442824D-01 17 .303663D-03 -.289010D-03 .505998D-02 .197935D-02 .294399D-03 18 .302211D-03 -.280080D-03 .503815D-02 .198445D-02 .295346D-03 19 -.358055D-03 -.279583D-05 .350221D-03 .512731D-03 .952220D-03 20 .383924D-03 .546358D-03 .261178D-03 .555235D-04 .342924D-03 21 -.590177D-02 -.591403D-02 .299818D-03 -.665964D-04 -.193474D-03 22 -.811108D-02 -.674864D-02 -.211478D-03 .244061D-03 .827195D-05 23 -.684405D-02 -.815064D-02 -.358556D-03 .719315D-04 .261115D-04 24 .100182D-04 -.675138D-05 .503120D-04 .305559D-03 -.132838D-02 25 .338404D-04 .455410D-04 -.913789D-03 -.527073D-01 .131060D-02 26 -.108020D-04 -.768169D-04 .641483D-03 .528136D-01 -.535975D-01 27 .676829D-05 .604784D-04 .105477D-03 .157089D-03 .337122D-04 28 -.941657D-04 -.144956D-04 .254559D-04 .114360D-03 -.483739D-03 29 -.317403D-04 .930630D-04 -.480788D-03 -.694010D-04 -.174294D-04 30 .778280D-04 -.122314D-03 .364753D-03 .490203D-03 .471350D-03 31 .547221D-03 -.618677D-03 -.100121D-03 -.988185D-04 -.107716D-03 32 .635447D-04 -.162357D-01 -.662759D-04 .508648D-04 .733843D-04 33 .163110D-01 -.209795D-03 .886200D-04 .519150D-04 .805323D-04 16 17 18 19 20 16 .298565D+00 17 .478662D-03 .989877D-02 18 .418722D-03 .983733D-02 .979302D-02 19 -.416235D-03 .759044D-03 .938172D-03 .135044D-01 20 -.496661D-03 .862029D-03 .982179D-03 .683219D-02 .196675D+00 21 .164630D-03 .431835D-04 -.179472D-04 -.241530D-03 .289595D-01 22 .181362D-03 -.351818D-03 -.375291D-03 -.106168D-02 -.482974D-02 23 .130045D-03 -.318559D-03 -.342134D-03 -.407848D-03 -.516532D-02 24 .682008D-03 .752660D-04 .509552D-04 -.304168D-03 -.144862D-03 25 .534591D-01 -.717373D-03 -.773544D-03 -.426839D-03 -.367951D-03 26 -.179569D-02 .102877D-02 .100818D-02 -.293565D-03 -.176027D-04 27 -.505696D-03 .415358D-04 .186296D-03 .173617D-02 .116946D-02 28 .947603D-03 .235589D-03 .198725D-03 -.843555D-02 -.476308D-02 29 -.524864D-03 -.109785D-02 -.948227D-03 .134363D-02 .896308D-03 30 .465744D-03 .251326D-02 .245422D-02 .272873D-02 .324789D-02 31 -.908680D-04 -.219799D-03 -.200178D-03 .350125D-03 .858789D-03 32 -.177164D-04 .831018D-04 .957181D-04 -.777804D-04 -.200591D-02 33 .149135D-03 .529257D-03 .505409D-03 -.290860D-03 .187804D-02 21 22 23 24 25 21 .296079D+00 22 .330849D-01 .297258D+00 23 .332739D-01 .438422D-01 .297501D+00 24 .000000D+00 .248342D-04 .215414D-04 .763345D-02 25 .808677D-04 .137387D-03 .202609D-03 .246536D-02 .199319D+00 26 .297832D-04 -.664307D-04 -.106928D-03 .251113D-02 -.945520D-01 27 -.555951D-03 -.242924D-03 -.229053D-03 -.220444D-03 -.537176D-03 28 .178939D-02 .114837D-02 .412285D-03 .868178D-03 .628215D-03 29 -.495085D-03 -.160643D-03 -.176275D-03 -.197540D-03 -.428603D-03 30 -.116002D-03 .442652D-03 -.653391D-03 .529940D-04 .109502D-04 31 -.526099D-04 -.190447D-02 .184657D-02 -.142274D-04 -.190181D-04 32 -.524228D-01 .897560D-03 .530119D-01 .177558D-04 -.181968D-04 33 .524527D-01 -.529883D-01 -.906932D-03 -.111756D-05 .441780D-04 26 27 28 29 30 26 .199096D+00 27 -.130346D-03 .125954D-02 28 .719432D-03 -.486262D-03 .104652D-01 29 -.223722D-03 .122935D-02 -.147514D-03 .134318D-02 30 .214538D-03 -.335372D-03 -.159483D-02 -.679760D-03 .302819D-02 31 -.277642D-04 .146412D-03 .577108D-03 .190934D-03 .273022D-03 32 .430980D-04 .124265D-03 -.609061D-03 .926510D-04 .116521D-03 33 .530166D-05 -.178081D-03 .180504D-03 -.231953D-03 .786955D-05 31 32 33 31 .915173D-02 32 .398210D-02 .200908D+00 33 .357286D-02 -.940394D-01 .200576D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. Search for a local minimum. 0Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- .00054 .00216 .00348 .00751 .00884 Eigenvalues --- .00931 .02057 .03961 .08744 .08948 Eigenvalues --- .16465 .16918 .19850 .20521 .26977 Eigenvalues --- .26990 .27676 .28393 .34834 .35372 Eigenvalues --- .35467 .36254 .38425 .38692 .39290 Eigenvalues --- .39459 .51053 .52101 .60172 .61679 Angle between quadratic step and forces= 56.55 degrees. 0Linear search not attempted -- first point. 0Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) roh 1.79687 .00000 .00000 .00000 .00000 1.79687 rco1 2.62969 .00000 .00000 .00000 .00000 2.62969 rt1 2.05646 .00000 .00000 .00000 .00000 2.05646 rab1a 2.06787 .00000 .00000 .00000 .00000 2.06787 rab1b 2.06757 .00000 .00000 .00000 .00000 2.06757 rbr 3.78764 .00000 .00000 .00002 .00002 3.78766 rohf 1.78882 .00000 .00000 .00000 .00000 1.78882 rco2 2.65040 .00000 .00000 .00000 .00000 2.65040 rt2 2.05237 .00000 .00000 .00000 .00000 2.05237 rab2a 2.06241 .00000 .00000 .00000 .00000 2.06241 rab2b 2.06227 .00000 .00000 .00000 .00000 2.06227 w1 1.91128 .00000 .00000 .00000 .00000 1.91128 wt1 1.88526 .00000 .00000 .00000 .00000 1.88526 wab1a 1.95958 .00000 .00000 .00000 .00000 1.95958 wab1b 1.95975 .00000 .00000 .00000 .00000 1.95975 half 1.58821 .00000 .00000 -.00009 -.00009 1.58813 wf 2.16611 .00000 .00000 .00008 .00008 2.16619 wc2 1.92616 .00000 .00000 .00000 .00000 1.92616 wt2 1.87265 .00000 .00000 .00000 .00000 1.87265 wab2a 1.94706 .00000 .00000 .00000 .00000 1.94705 wab2b 1.94988 .00000 .00000 .00000 .00000 1.94988 d 3.12959 .00000 .00000 -.00002 -.00002 3.12957 d1 2.07633 .00000 .00000 .00000 .00000 2.07633 d2 -2.07768 .00000 .00000 .00000 .00000 -2.07768 b 3.25777 .00000 .00000 .00015 .00015 3.25792 p -1.49681 .00000 .00000 .00006 .00006 -1.49675 q -2.59807 .00000 .00000 .00045 .00045 -2.59762 r 3.11827 .00000 .00000 -.00004 -.00004 3.11823 da 2.07494 .00000 .00000 .00000 .00000 2.07495 db -2.07317 .00000 .00000 .00000 .00000 -2.07317 0 Item Value Threshold Converged? 0Maximum Force .000001 .000450 YES RMS Force .000000 .000300 YES Maximum Displacement .000451 .001800 YES RMS Displacement .000091 .001200 YES Predicted change in Energy=-2.919643D-10 0Optimization completed. -- Stationary point found. --------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! roh 0.9509 -DE/DX = -0. ! ! rco1 1.3916 -DE/DX = 0. ! ! rt1 1.0882 -DE/DX = -0. ! ! rab1a 1.0943 -DE/DX = 0. ! ! rab1b 1.0941 -DE/DX = -0. ! ! rbr 2.0043 -DE/DX = 0. ! ! rohf 0.9466 -DE/DX = -0.000001 ! ! rco2 1.4025 -DE/DX = -0. ! ! rt2 1.0861 -DE/DX = 0. ! ! rab2a 1.0914 -DE/DX = -0. ! ! rab2b 1.0913 -DE/DX = 0. ! ! w1 109.5082 -DE/DX = 0. ! ! wt1 108.0175 -DE/DX = 0. ! ! wab1a 112.2759 -DE/DX = 0. ! ! wab1b 112.2854 -DE/DX = -0. ! ! half 90.998 -DE/DX = -0.000001 ! ! wf 124.1089 -DE/DX = 0.000001 ! ! wc2 110.361 -DE/DX = 0.000001 ! ! wt2 107.2949 -DE/DX = -0. ! ! wab2a 111.5581 -DE/DX = 0. ! ! wab2b 111.72 -DE/DX = 0. ! ! d 179.3123 -DE/DX = -0. ! ! d1 118.9649 -DE/DX = -0. ! ! d2 -119.0422 -DE/DX = -0. ! ! b 186.6564 -DE/DX = 0. ! ! p -85.7607 -DE/DX = 0. ! ! q -148.8585 -DE/DX = 0.000001 ! ! r 178.6639 -DE/DX = -0. ! ! da 118.8855 -DE/DX = 0. ! ! db -118.7838 -DE/DX = -0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha eigenvalues -- -20.57359 -20.51811 -11.29316 -11.25954 -1.38545 Alpha eigenvalues -- -1.33593 -.94171 -.90262 -.71883 -.67403 Alpha eigenvalues -- -.63846 -.61513 -.59926 -.57565 -.52083 Alpha eigenvalues -- -.47506 -.46510 -.42004 .16558 .20982 Alpha eigenvalues -- .21377 .25335 .25707 .28177 .28895 Alpha eigenvalues -- .31054 .35555 .42980 .62996 .63502 Alpha eigenvalues -- .66602 .67615 .71731 .74898 .79447 Alpha eigenvalues -- .81696 .84502 .87837 .88673 .89766 Alpha eigenvalues -- .91633 .92840 .94207 .94482 .97058 Alpha eigenvalues -- .99695 1.05219 1.08062 1.10529 1.25613 Alpha eigenvalues -- 1.42991 1.46020 1.51579 1.55401 1.71955 Alpha eigenvalues -- 1.73109 1.78288 1.78748 1.80550 1.82077 Alpha eigenvalues -- 1.88833 1.96447 1.98629 2.01918 2.06516 Alpha eigenvalues -- 2.08634 2.08973 2.12761 2.17755 2.20064 Alpha eigenvalues -- 2.23196 2.26987 2.44319 2.52869 2.54924 Alpha eigenvalues -- 2.60476 2.65203 2.67736 2.71910 2.78278 Alpha eigenvalues -- 2.95848 2.98406 3.15959 3.17685 3.18788 Alpha eigenvalues -- 3.21083 3.27742 3.33922 3.45542 3.46744 Alpha eigenvalues -- 3.50557 3.51306 3.67944 3.74551 3.93837 Alpha eigenvalues -- 4.00391 4.26069 4.30268 4.56788 4.65086 Alpha eigenvalues -- 5.24078 5.30879 10.30393 10.44103 12.01288 Alpha eigenvalues -- 12.06431 58.46431 58.58648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .417617 .376435 -.037933 .005979 -.003460 -.001885 2 O .376435 7.982959 .266143 -.034395 -.044706 -.043970 3 C -.037933 .266143 4.352359 .414521 .416775 .414810 4 H .005979 -.034395 .414521 .643677 -.033347 -.033368 5 H -.003460 -.044706 .416775 -.033347 .687609 -.040487 6 H -.001885 -.043970 .414810 -.033368 -.040487 .686813 7 O .016095 -.009129 .000282 -.000021 .000048 .000141 8 H -.001650 .000342 .000035 .000002 -.000010 -.000028 9 C -.002058 .000260 .000088 .000001 -.000016 .000038 10 H -.001950 .001412 .000046 .000003 .000026 -.000204 11 H .000490 -.000035 -.000008 .000000 .000002 -.000004 12 H .000141 -.000058 .000003 .000000 .000000 .000007 7 8 9 10 11 12 1 H .016095 -.001650 -.002058 -.001950 .000490 .000141 2 O -.009129 .000342 .000260 .001412 -.000035 -.000058 3 C .000282 .000035 .000088 .000046 -.000008 .000003 4 H -.000021 .000002 .000001 .000003 .000000 .000000 5 H .000048 -.000010 -.000016 .000026 .000002 .000000 6 H .000141 -.000028 .000038 -.000204 -.000004 .000007 7 O 7.997324 .362384 .243965 -.031682 -.039576 -.041887 8 H .362384 .463281 -.032663 .007109 -.004980 -.004910 9 C .243965 -.032663 4.367726 .415266 .419050 .421252 10 H -.031682 .007109 .415266 .607847 -.029356 -.027930 11 H -.039576 -.004980 .419050 -.029356 .651851 -.035046 12 H -.041887 -.004910 .421252 -.027930 -.035046 .648136 Total atomic charges: 1 1 H .232178 2 O -.495260 3 C .172880 4 H .036947 5 H .017565 6 H .018137 7 O -.497944 8 H .211088 9 C .167092 10 H .059414 11 H .037613 12 H .040292 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 O -.263082 3 C .245528 4 H .000000 5 H .000000 6 H .000000 7 O -.286857 8 H .000000 9 C .304410 10 H .000000 11 H .000000 12 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 602.4889 Charge= .0000 electrons Dipole moment (Debye): X= -3.0345 Y= 1.5483 Z= .6472 Tot= 3.4676 Quadrupole moment (Debye-Ang): XX= -20.3085 YY= -25.9535 ZZ= -26.3910 XY= 1.1899 XZ= 3.3679 YZ= -2.6299 Octapole moment (Debye-Ang**2): XXX= -11.7430 YYY= 4.8336 ZZZ= -2.7136 XYY= -6.3343 XXY= 5.3789 XXZ= 1.1281 XZZ= -4.8513 YZZ= 1.9644 YYZ= -2.6252 XYZ= 1.3424 Hexadecapole moment (Debye-Ang**3): XXXX= -592.8972 YYYY= -64.2543 ZZZZ= -60.0218 XXXY= -11.1030 XXXZ= 9.0421 YYYX= -8.5573 YYYZ= -5.2780 ZZZX= 3.0689 ZZZY= -2.6004 XXYY= -113.0743 XXZZ= -116.4972 YYZZ= -19.4482 XXYZ= -6.3235 YYXZ= 4.2435 ZZXY= -2.9411 N-N= 1.281088434186D+02 E-N=-7.986291907289D+02 KE= 2.299720885995D+02 Exact polarizability: 34.628 .332 29.726 .587 -.641 28.842 Approx polarizability: 26.168 -.339 24.848 .494 -.506 24.009 Updating new format database. Unable to open new format main database, error: No browse error message available. 1\1\GINC-PLUTO\FREQ\RHF\Gen\C2H8O2\AB\12-Jan-1993\1\\#N HF/GEN 5D/7F F REQ SCF=DIRECT\\SCF dzp/tzp(O) Methanoldimer C1 E= -230.132207071\\0,1 \H\O,1,roh\C,2,rco1,1,w1\H,3,rt1,2,wt1,1,d,0\H,3,rab1a,2,wab1a,4,d1,0\ H,3,rab1b,2,wab1b,4,d2,0\X,1,1.,2,half,3,180.,0\O,1,rbr,7,half,2,b,0\H ,8,rohf,1,wf,7,p,0\C,8,rco2,9,wc2,1,q,0\H,10,rt2,8,wt2,9,r,0\H,10,rab2 a,8,wab2a,11,da,0\H,10,rab2b,8,wab2b,11,db,0\\roh=0.950864\rco1=1.3915 72\rt1=1.088234\rab1a=1.094269\rab1b=1.094109\rbr=2.004334\rohf=0.9466 03\rco2=1.402532\rt2=1.086067\rab2a=1.091382\rab2b=1.091308\w1=109.508 2\wt1=108.0175\wab1a=112.2759\wab1b=112.2854\half=90.998\wf=124.1089\w c2=110.361\wt2=107.2949\wab2a=111.5581\wab2b=111.72\d=179.3123\d1=118. 9649\d2=-119.0422\b=186.6564\p=-85.7607\q=-148.8585\r=178.6639\da=118. 8855\db=-118.7838\\Version=IBM-RS6000-G92RevC\HF=-230.1322071\RMSD=3.7 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SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 3 hours 40 minutes 22.4 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 0 0Normal termination of Gaussian 92.