Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_5-rhf/Gau-3274.inp -scrdir=/work1/user/g03scratch/c11-h2o_5-rhf/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 3275. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 21-Jul-2005 ****************************************** %mem=30000000 ------------------------------- #p RHF/cc-pVDZ scfcyc=50 NoSymm ------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=16,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,7=50,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jul 21 16:57:20 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l101.exe) ------ (H2O)5 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -5. -5. -5. H -4.32004 -4.32004 -5. H -5.82582 -4.50734 -5. O -2.5 -2.5 -5. H -1.82004 -1.82004 -5. H -3.32582 -2.00734 -5. O -5. -2.5 -2.5 H -4.32004 -1.82004 -2.5 H -5.82582 -2.00734 -2.5 O -2.5 -5. -2.5 H -1.82004 -4.32004 -2.5 H -3.32582 -4.50734 -2.5 O 0. -5. -5. H 0.67996 -4.32004 -5. H -0.82582 -4.50734 -5. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 16 1 1 16 1 1 16 1 1 16 AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 IAtSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 IAtWgt= 1 1 16 1 1 AtmWgt= 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 IAtSpn= 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Jul 21 16:57:21 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -5.000000 -5.000000 -5.000000 2 1 0 -4.320037 -4.320037 -5.000000 3 1 0 -5.825822 -4.507336 -5.000000 4 8 0 -2.500000 -2.500000 -5.000000 5 1 0 -1.820037 -1.820037 -5.000000 6 1 0 -3.325822 -2.007336 -5.000000 7 8 0 -5.000000 -2.500000 -2.500000 8 1 0 -4.320037 -1.820037 -2.500000 9 1 0 -5.825822 -2.007336 -2.500000 10 8 0 -2.500000 -5.000000 -2.500000 11 1 0 -1.820037 -4.320037 -2.500000 12 1 0 -3.325822 -4.507336 -2.500000 13 8 0 0.000000 -5.000000 -5.000000 14 1 0 0.679963 -4.320037 -5.000000 15 1 0 -0.825822 -4.507336 -5.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.961613 0.000000 3 H 0.961613 1.517389 0.000000 4 O 3.535534 2.573921 3.884648 0.000000 5 H 4.497147 3.535534 4.823680 0.961613 0.000000 6 H 3.429127 2.517350 3.535534 0.961613 1.517389 7 O 3.535534 3.166210 3.310797 3.535534 4.101770 8 H 4.101770 3.535534 3.967236 3.166210 3.535534 9 H 3.985978 3.723704 3.535534 4.189727 4.725610 10 O 3.535534 3.166210 4.189727 3.535534 4.101770 11 H 4.101770 3.535534 4.725610 3.166210 3.535534 12 H 3.048867 2.696951 3.535534 3.310797 3.967236 13 O 5.000000 4.373222 5.846616 3.535534 3.663973 14 H 5.720518 5.000000 6.508481 3.663973 3.535534 15 H 4.203151 3.499231 5.000000 2.613861 2.865317 6 7 8 9 10 6 H 0.000000 7 O 3.048867 0.000000 8 H 2.696951 0.961613 0.000000 9 H 3.535534 0.961613 1.517389 0.000000 10 O 3.985978 3.535534 3.663973 4.474051 0.000000 11 H 3.723704 3.663973 3.535534 4.625462 0.961613 12 H 3.535534 2.613861 2.865317 3.535534 0.961613 13 O 4.474051 6.123724 5.918183 7.010438 3.535534 14 H 4.625462 6.467188 6.123724 7.343284 4.101770 15 H 3.535534 5.263379 5.067654 6.123724 3.048867 11 12 13 14 15 11 H 0.000000 12 H 1.517389 0.000000 13 O 3.166210 4.189727 0.000000 14 H 3.535534 4.725610 0.961613 0.000000 15 H 2.696951 3.535534 0.961613 1.517389 0.000000 Symmetry turned off by external request. Stoichiometry H10O5 Framework group C1[X(H10O5)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2047530 1.0571552 1.0501168 Leave Link 202 at Thu Jul 21 16:57:21 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 235 primitive gaussians, 125 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 184.8921601328 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 16:57:22 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Leave Link 302 at Thu Jul 21 16:57:23 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:57:23 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -380.603675390182 Leave Link 401 at Thu Jul 21 16:57:25 2005, MaxMem= 30000000 cpu: 1.7 (Enter /u1/pgm/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IEnd= 54901 IEndB= 54901 NGot= 30000000 MDV= 29963450 LenX= 29963450 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -379.714686698141 DIIS: error= 5.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -379.714686698141 IErMin= 1 ErrMin= 5.19D-02 ErrMax= 5.19D-02 EMaxC= 1.00D-01 BMatC= 6.40D-01 BMatP= 6.40D-01 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.473 Goal= None Shift= 0.000 GapD= 0.473 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.43D-03 MaxDP=1.22D-01 OVMax= 1.29D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.35D-03 CP: 9.67D-01 E= -380.002096059662 Delta-E= -0.287409361521 Rises=F Damp=F DIIS: error= 3.20D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -380.002096059662 IErMin= 2 ErrMin= 3.20D-02 ErrMax= 3.20D-02 EMaxC= 1.00D-01 BMatC= 2.07D-01 BMatP= 6.40D-01 IDIUse=3 WtCom= 6.80D-01 WtEn= 3.20D-01 Coeff-Com: 0.352D+00 0.648D+00 Coeff-En: 0.108D+00 0.892D+00 Coeff: 0.274D+00 0.726D+00 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=2.45D-03 MaxDP=5.52D-02 DE=-2.87D-01 OVMax= 4.88D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.37D-04 CP: 9.82D-01 5.72D-01 E= -380.139378143180 Delta-E= -0.137282083518 Rises=F Damp=F DIIS: error= 5.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -380.139378143180 IErMin= 3 ErrMin= 5.13D-03 ErrMax= 5.13D-03 EMaxC= 1.00D-01 BMatC= 5.10D-03 BMatP= 2.07D-01 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.13D-02 Coeff-Com: -0.351D-01 0.882D-01 0.947D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.333D-01 0.837D-01 0.950D+00 Gap= 0.573 Goal= None Shift= 0.000 RMSDP=3.44D-04 MaxDP=8.20D-03 DE=-1.37D-01 OVMax= 9.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.29D-05 CP: 9.80D-01 6.32D-01 1.10D+00 E= -380.143291076988 Delta-E= -0.003912933808 Rises=F Damp=F DIIS: error= 5.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -380.143291076988 IErMin= 4 ErrMin= 5.80D-04 ErrMax= 5.80D-04 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 5.10D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: 0.681D-02-0.413D-01-0.286D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.677D-02-0.410D-01-0.284D+00 0.132D+01 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=7.24D-05 MaxDP=1.49D-03 DE=-3.91D-03 OVMax= 2.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 9.81D-01 6.32D-01 1.17D+00 1.51D+00 E= -380.143360125962 Delta-E= -0.000069048974 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -380.143360125962 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 3.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.119D-02-0.353D-02-0.303D-01-0.171D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.119D-02-0.353D-02-0.303D-01-0.171D-01 0.105D+01 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=4.16D-04 DE=-6.90D-05 OVMax= 4.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.57D-06 CP: 9.81D-01 6.32D-01 1.17D+00 1.63D+00 1.26D+00 E= -380.143361682900 Delta-E= -0.000001556938 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -380.143361682900 IErMin= 6 ErrMin= 3.28D-05 ErrMax= 3.28D-05 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-03 0.244D-02 0.167D-01-0.112D+00 0.216D+00 0.877D+00 Coeff: -0.271D-03 0.244D-02 0.167D-01-0.112D+00 0.216D+00 0.877D+00 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=1.25D-04 DE=-1.56D-06 OVMax= 1.44D-04 SCF Done: E(RHF) = -380.143361683 A.U. after 6 cycles Convg = 0.4237D-05 -V/T = 2.0009 S**2 = 0.0000 KE= 3.798154949958D+02 PE=-1.273304348755D+03 EE= 3.284533319432D+02 Leave Link 502 at Thu Jul 21 16:57:35 2005, MaxMem= 30000000 cpu: 9.6 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.59712 -20.58854 -20.53376 -20.53342 -20.52413 Alpha occ. eigenvalues -- -1.37922 -1.37043 -1.31684 -1.31673 -1.30680 Alpha occ. eigenvalues -- -0.74234 -0.73139 -0.67925 -0.67837 -0.66746 Alpha occ. eigenvalues -- -0.61144 -0.60199 -0.54844 -0.54764 -0.54116 Alpha occ. eigenvalues -- -0.53451 -0.52696 -0.47549 -0.47411 -0.46293 Alpha virt. eigenvalues -- 0.11325 0.16371 0.20504 0.21169 0.23057 Alpha virt. eigenvalues -- 0.24527 0.26007 0.30169 0.32044 0.35333 Alpha virt. eigenvalues -- 0.75928 0.78299 0.79017 0.81331 0.82115 Alpha virt. eigenvalues -- 0.82836 0.84000 0.87793 0.90263 0.91934 Alpha virt. eigenvalues -- 1.14270 1.14817 1.15339 1.17129 1.18719 Alpha virt. eigenvalues -- 1.19817 1.21468 1.21586 1.22105 1.22799 Alpha virt. eigenvalues -- 1.24685 1.28742 1.31105 1.33803 1.35332 Alpha virt. eigenvalues -- 1.43234 1.44057 1.45074 1.46568 1.47460 Alpha virt. eigenvalues -- 1.47948 1.49478 1.51245 1.53373 1.55546 Alpha virt. eigenvalues -- 1.64377 1.65345 1.68960 1.69127 1.70534 Alpha virt. eigenvalues -- 1.81648 1.85611 1.87741 1.88711 1.92240 Alpha virt. eigenvalues -- 1.95226 1.95608 1.97023 2.01342 2.03438 Alpha virt. eigenvalues -- 2.41161 2.41758 2.44774 2.45117 2.46575 Alpha virt. eigenvalues -- 2.47118 2.48555 2.50741 2.51274 2.51864 Alpha virt. eigenvalues -- 3.23909 3.24841 3.28936 3.29824 3.30152 Alpha virt. eigenvalues -- 3.30203 3.31213 3.35200 3.35287 3.36385 Alpha virt. eigenvalues -- 3.47045 3.47815 3.52597 3.52764 3.53760 Alpha virt. eigenvalues -- 3.83464 3.85353 3.87766 3.89887 3.90549 Alpha virt. eigenvalues -- 4.12119 4.13824 4.17985 4.19329 4.19743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.576396 0.366189 0.360790 -0.000478 0.000022 0.000467 2 H 0.366189 0.499477 -0.034410 0.009384 -0.000638 -0.000336 3 H 0.360790 -0.034410 0.529037 -0.000213 0.000005 0.000429 4 O -0.000478 0.009384 -0.000213 7.567632 0.357501 0.352071 5 H 0.000022 -0.000638 0.000005 0.357501 0.506522 -0.024451 6 H 0.000467 -0.000336 0.000429 0.352071 -0.024451 0.511359 7 O -0.000088 0.000795 0.001599 -0.000470 -0.000115 0.004776 8 H 0.000010 -0.000099 -0.000081 0.003066 0.000036 0.000489 9 H 0.000158 0.000028 0.000052 -0.000065 -0.000001 -0.000046 10 O -0.000412 0.003066 -0.000058 -0.000153 0.000059 -0.000006 11 H -0.000112 -0.000055 0.000002 0.002278 0.000009 -0.000043 12 H 0.004722 0.000018 -0.000086 0.000257 0.000036 -0.000064 13 O 0.000000 -0.000028 0.000000 -0.000429 0.000345 0.000026 14 H 0.000000 -0.000006 0.000000 -0.000204 0.000291 0.000010 15 H -0.000018 0.000473 -0.000011 0.009535 -0.000438 -0.000587 7 8 9 10 11 12 1 O -0.000088 0.000010 0.000158 -0.000412 -0.000112 0.004722 2 H 0.000795 -0.000099 0.000028 0.003066 -0.000055 0.000018 3 H 0.001599 -0.000081 0.000052 -0.000058 0.000002 -0.000086 4 O -0.000470 0.003066 -0.000065 -0.000153 0.002278 0.000257 5 H -0.000115 0.000036 -0.000001 0.000059 0.000009 0.000036 6 H 0.004776 0.000489 -0.000046 -0.000006 -0.000043 -0.000064 7 O 7.567976 0.354123 0.362102 -0.000457 -0.000253 0.010469 8 H 0.354123 0.519073 -0.028515 0.000324 0.000395 -0.000737 9 H 0.362102 -0.028515 0.504469 0.000021 0.000004 -0.000472 10 O -0.000457 0.000324 0.000021 7.580941 0.357378 0.366712 11 H -0.000253 0.000395 0.000004 0.357378 0.530933 -0.033798 12 H 0.010469 -0.000737 -0.000472 0.366712 -0.033798 0.493843 13 O 0.000000 0.000000 0.000000 -0.000443 0.003402 -0.000070 14 H 0.000000 0.000000 0.000000 -0.000103 0.000049 0.000001 15 H -0.000001 -0.000004 0.000000 0.004791 -0.000034 -0.000197 13 14 15 1 O 0.000000 0.000000 -0.000018 2 H -0.000028 -0.000006 0.000473 3 H 0.000000 0.000000 -0.000011 4 O -0.000429 -0.000204 0.009535 5 H 0.000345 0.000291 -0.000438 6 H 0.000026 0.000010 -0.000587 7 O 0.000000 0.000000 -0.000001 8 H 0.000000 0.000000 -0.000004 9 H 0.000000 0.000000 0.000000 10 O -0.000443 -0.000103 0.004791 11 H 0.003402 0.000049 -0.000034 12 H -0.000070 0.000001 -0.000197 13 O 7.582319 0.359800 0.367534 14 H 0.359800 0.533418 -0.034162 15 H 0.367534 -0.034162 0.491296 Mulliken atomic charges: 1 1 O -0.307648 2 H 0.156144 3 H 0.142944 4 O -0.299712 5 H 0.160817 6 H 0.155906 7 O -0.300456 8 H 0.151919 9 H 0.162264 10 O -0.311659 11 H 0.139845 12 H 0.159364 13 O -0.312456 14 H 0.140905 15 H 0.161822 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.008559 2 H 0.000000 3 H 0.000000 4 O 0.017012 5 H 0.000000 6 H 0.000000 7 O 0.013726 8 H 0.000000 9 H 0.000000 10 O -0.012450 11 H 0.000000 12 H 0.000000 13 O -0.009729 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 8479.2726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5390 Y= 10.3926 Z= 0.0296 Tot= 10.5060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2297 YY= -109.5486 ZZ= -35.3847 XY= -24.4270 XZ= 5.5600 YZ= -41.6757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.1580 YY= -57.1609 ZZ= 17.0029 XY= -24.4270 XZ= 5.5600 YZ= -41.6757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 133.0225 YYY= 858.9918 ZZZ= 423.3876 XYY= 283.1083 XXY= 181.7810 XXZ= 55.9204 XZZ= 83.1717 YZZ= 321.0730 YYZ= 443.6284 XYZ= 91.4145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1257.7899 YYYY= -6125.4533 ZZZZ= -3726.5369 XXXY= -1102.8472 XXXZ= -529.2804 YYYX= -2203.9999 YYYZ= -3514.4881 ZZZX= -1090.7199 ZZZY= -2536.5777 XXYY= -1558.9314 XXZZ= -717.2542 YYZZ= -2564.3236 XXYZ= -719.6703 YYXZ= -1089.4978 ZZXY= -770.1594 N-N= 1.848921601328D+02 E-N=-1.273304944613D+03 KE= 3.798154949958D+02 No NMR shielding tensors so no spin-rotation constants. 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