Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- Tetrahydrofuran --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.93398 -0.39158 -0.7153 C -1.02968 -0.1073 0.67526 C 0.42105 -0.11989 1.20386 C 1.26481 0.19556 -0.06255 C 0.20021 0.33486 -1.17362 H -1.67635 -0.86448 1.1272 H -1.49089 0.88298 0.83193 H 0.67855 -1.10497 1.60463 H 0.56914 0.61172 2.00429 H 1.95319 -0.62562 -0.28393 H 1.86145 1.10693 0.04372 H -0.06276 1.39547 -1.32737 H 0.50116 -0.08869 -2.13579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.933979 -0.391582 -0.715304 2 6 0 -1.029678 -0.107305 0.675264 3 6 0 0.421054 -0.119888 1.203863 4 6 0 1.264809 0.195557 -0.062553 5 6 0 0.200206 0.334856 -1.173616 6 1 0 -1.676346 -0.864476 1.127202 7 1 0 -1.490887 0.882984 0.831929 8 1 0 0.678552 -1.104974 1.604626 9 1 0 0.569137 0.611720 2.004288 10 1 0 1.953185 -0.625621 -0.283931 11 1 0 1.861454 1.106926 0.043720 12 1 0 -0.062759 1.395468 -1.327371 13 1 0 0.501162 -0.088689 -2.135790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.422551 0.000000 3 C 2.364981 1.544085 0.000000 4 C 2.367590 2.429150 1.554104 0.000000 5 C 1.422722 2.264173 2.430632 1.545071 0.000000 6 H 2.041951 1.093497 2.226966 3.345083 3.202126 7 H 2.080527 1.103598 2.190800 2.977669 2.680008 8 H 2.913976 2.185659 1.094217 2.194211 3.165526 9 H 3.265295 2.199889 1.094467 2.220132 3.211205 10 H 2.928579 3.175875 2.194704 1.094168 2.187920 11 H 3.261302 3.198726 2.219404 1.094474 2.199487 12 H 2.080192 2.683991 2.989570 2.191344 1.103489 13 H 2.041851 3.200913 3.340760 2.227614 1.093502 6 7 8 9 10 6 H 0.000000 7 H 1.781908 0.000000 8 H 2.414812 3.042286 0.000000 9 H 2.826770 2.385730 1.765996 0.000000 10 H 3.901519 3.922074 2.328329 2.946617 0.000000 11 H 4.192420 3.451030 2.954350 2.399821 1.765641 12 H 3.706203 2.639084 3.924075 3.480447 3.039342 13 H 3.998813 3.704020 3.880079 4.199458 2.413722 11 12 13 11 H 0.000000 12 H 2.380282 0.000000 13 H 2.833753 1.781648 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002272 -1.204192 -0.295347 2 6 0 1.130177 -0.473942 0.160665 3 6 0 0.780217 1.014527 -0.054243 4 6 0 -0.773856 1.020245 -0.046302 5 6 0 -1.133982 -0.468768 0.154678 6 1 0 1.999083 -0.815242 -0.408768 7 1 0 1.311947 -0.679110 1.229680 8 1 0 1.163327 1.367277 -1.016587 9 1 0 1.209911 1.650593 0.725912 10 1 0 -1.164824 1.390020 -0.998989 11 1 0 -1.189812 1.648603 0.747435 12 1 0 -1.327120 -0.680179 1.220366 13 1 0 -1.999671 -0.800796 -0.425051 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1204786 6.8893298 3.9705395 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -0.004292822751 -2.275593018886 -0.558125835371 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 -0.004292822751 -2.275593018886 -0.558125835371 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 -0.004292822751 -2.275593018886 -0.558125835371 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.004292822751 -2.275593018886 -0.558125835371 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.135724369146 -0.895620490478 0.303612328236 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.135724369146 -0.895620490478 0.303612328236 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.135724369146 -0.895620490478 0.303612328236 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.135724369146 -0.895620490478 0.303612328236 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.474396312209 1.917178664536 -0.102505350086 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.474396312209 1.917178664536 -0.102505350086 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.474396312209 1.917178664536 -0.102505350086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.474396312209 1.917178664536 -0.102505350086 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.462375706852 1.927982997135 -0.087497878028 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.462375706852 1.927982997135 -0.087497878028 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.462375706852 1.927982997135 -0.087497878028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.462375706852 1.927982997135 -0.087497878028 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.142915856990 -0.885843918181 0.292298432293 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.142915856990 -0.885843918181 0.292298432293 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.142915856990 -0.885843918181 0.292298432293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.142915856990 -0.885843918181 0.292298432293 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 3.777718669950 -1.540583729571 -0.772458958805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 3.777718669950 -1.540583729571 -0.772458958805 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 2.479221232390 -1.283331498714 2.323758556651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 2.479221232390 -1.283331498714 2.323758556651 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.198369820318 2.583778445380 -1.921071578734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.198369820318 2.583778445380 -1.921071578734 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.286400907103 3.119168535114 1.371774542957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.286400907103 3.119168535114 1.371774542957 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.201198618159 2.626757626265 -1.887815941433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.201198618159 2.626757626265 -1.887815941433 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.248419056420 3.115408942769 1.412447641364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.248419056420 3.115408942769 1.412447641364 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.507893645630 -1.285351805537 2.306157280828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.507893645630 -1.285351805537 2.306157280828 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -3.778831432624 -1.513285882693 -0.803230054351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -3.778831432624 -1.513285882693 -0.803230054351 0.1612777588D+00 0.1000000000D+01 There are 91 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0532129452 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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) (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) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -232.449289038 A.U. after 12 cycles Convg = 0.7195D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.72D-15 Conv= 1.00D-12. Inverted reduced A of dimension 216 with in-core refinement. Isotropic polarizability for W= 0.000000 43.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13789 -10.22417 -10.22416 -10.18452 -10.18434 Alpha occ. eigenvalues -- -1.02843 -0.77214 -0.72932 -0.59404 -0.58702 Alpha occ. eigenvalues -- -0.49507 -0.47991 -0.44722 -0.41102 -0.39315 Alpha occ. eigenvalues -- -0.35023 -0.34565 -0.32510 -0.31250 -0.24721 Alpha virt. eigenvalues -- 0.08354 0.10372 0.14098 0.14617 0.15300 Alpha virt. eigenvalues -- 0.15974 0.17369 0.19361 0.19713 0.21699 Alpha virt. eigenvalues -- 0.24903 0.28973 0.32381 0.51636 0.54295 Alpha virt. eigenvalues -- 0.54418 0.57915 0.58549 0.58766 0.62956 Alpha virt. eigenvalues -- 0.64401 0.68844 0.70887 0.77366 0.80985 Alpha virt. eigenvalues -- 0.83236 0.85980 0.86477 0.86680 0.90508 Alpha virt. eigenvalues -- 0.92014 0.92936 0.95587 1.02129 1.03433 Alpha virt. eigenvalues -- 1.07102 1.26563 1.33296 1.33509 1.40369 Alpha virt. eigenvalues -- 1.43742 1.62600 1.64700 1.77600 1.81531 Alpha virt. eigenvalues -- 1.85556 1.86055 1.89478 1.94656 1.97373 Alpha virt. eigenvalues -- 2.05934 2.06797 2.11761 2.12079 2.20400 Alpha virt. eigenvalues -- 2.25152 2.29319 2.37569 2.43156 2.47407 Alpha virt. eigenvalues -- 2.54753 2.64722 2.66218 2.69342 2.71126 Alpha virt. eigenvalues -- 2.97624 3.91947 4.16209 4.23101 4.41841 Alpha virt. eigenvalues -- 4.59803 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13789 -10.22417 -10.22416 -10.18452 -10.18434 1 1 O 1S 0.99275 -0.00003 -0.00012 -0.00002 0.00000 2 2S 0.02587 -0.00002 -0.00011 -0.00013 -0.00003 3 2PX 0.00000 0.00014 -0.00003 0.00000 0.00000 4 2PY 0.00078 0.00000 0.00001 -0.00003 -0.00001 5 2PZ 0.00053 0.00000 0.00002 0.00000 0.00000 6 3S 0.01231 0.00051 0.00250 -0.00008 0.00005 7 3PX 0.00000 -0.00101 0.00020 0.00007 -0.00065 8 3PY 0.00029 -0.00006 -0.00031 -0.00001 0.00002 9 3PZ 0.00014 -0.00007 -0.00034 -0.00006 0.00000 10 4XX -0.00814 -0.00013 -0.00065 -0.00009 -0.00002 11 4YY -0.00813 -0.00008 -0.00037 0.00007 0.00000 12 4ZZ -0.00809 -0.00001 -0.00007 -0.00016 -0.00003 13 4XY 0.00000 0.00033 -0.00006 0.00001 -0.00004 14 4XZ 0.00000 0.00020 -0.00004 0.00000 0.00001 15 4YZ -0.00006 -0.00006 -0.00031 -0.00004 0.00000 16 2 C 1S 0.00001 -0.55125 0.82603 -0.00162 -0.00204 17 2S 0.00022 -0.02808 0.04096 -0.00032 -0.00050 18 2PX -0.00026 0.00037 -0.00056 0.00002 0.00001 19 2PY -0.00021 0.00010 -0.00024 -0.00011 0.00002 20 2PZ -0.00016 -0.00007 -0.00014 0.00003 -0.00001 21 3S -0.00172 0.01273 -0.01335 0.00282 0.00599 22 3PX 0.00063 -0.00244 0.00022 -0.00018 -0.00121 23 3PY 0.00070 0.00166 -0.00093 0.00126 0.00196 24 3PZ 0.00050 0.00088 0.00019 -0.00019 -0.00050 25 4XX 0.00018 0.00493 -0.00716 -0.00007 -0.00017 26 4YY 0.00014 0.00490 -0.00751 -0.00025 -0.00033 27 4ZZ 0.00004 0.00474 -0.00736 -0.00010 -0.00010 28 4XY 0.00013 -0.00005 0.00008 0.00002 0.00007 29 4XZ 0.00009 0.00005 -0.00001 -0.00002 0.00001 30 4YZ 0.00005 -0.00004 0.00004 0.00003 0.00005 31 3 C 1S 0.00001 -0.00126 0.00190 0.62546 0.77134 32 2S 0.00011 0.00028 -0.00028 0.03133 0.03940 33 2PX 0.00003 0.00007 -0.00001 0.00000 -0.00008 34 2PY -0.00001 -0.00001 0.00007 -0.00003 -0.00004 35 2PZ -0.00002 0.00004 0.00003 -0.00001 -0.00002 36 3S -0.00010 -0.00563 0.00426 -0.00797 -0.02044 37 3PX -0.00010 0.00032 0.00037 -0.00115 0.00279 38 3PY 0.00001 0.00230 -0.00175 0.00068 0.00175 39 3PZ 0.00001 -0.00090 0.00010 -0.00002 0.00004 40 4XX -0.00001 0.00017 -0.00017 -0.00606 -0.00671 41 4YY -0.00006 0.00025 -0.00034 -0.00582 -0.00685 42 4ZZ 0.00000 0.00009 -0.00016 -0.00565 -0.00671 43 4XY -0.00002 -0.00002 0.00009 0.00005 0.00001 44 4XZ -0.00003 -0.00002 -0.00003 0.00001 0.00001 45 4YZ 0.00000 0.00000 0.00004 0.00003 0.00004 46 4 C 1S 0.00001 0.00188 0.00127 0.77113 -0.62572 47 2S 0.00010 -0.00037 -0.00015 0.03878 -0.03209 48 2PX -0.00003 0.00007 -0.00002 0.00001 -0.00008 49 2PY -0.00001 0.00003 0.00006 -0.00004 0.00003 50 2PZ -0.00002 -0.00002 0.00004 -0.00001 0.00002 51 3S -0.00005 0.00683 0.00176 -0.01200 0.01838 52 3PX 0.00013 0.00014 -0.00047 0.00056 0.00295 53 3PY 0.00000 -0.00279 -0.00070 0.00101 -0.00160 54 3PZ 0.00001 0.00083 -0.00024 -0.00001 -0.00008 55 4XX -0.00001 -0.00023 -0.00009 -0.00731 0.00531 56 4YY -0.00006 -0.00036 -0.00022 -0.00711 0.00551 57 4ZZ 0.00000 -0.00014 -0.00011 -0.00692 0.00540 58 4XY 0.00002 -0.00005 -0.00007 -0.00005 0.00000 59 4XZ 0.00003 0.00000 0.00004 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00003 0.00004 -0.00003 61 5 C 1S 0.00001 0.82615 0.55108 -0.00200 0.00166 62 2S 0.00022 0.04165 0.02703 -0.00041 0.00043 63 2PX 0.00026 0.00055 0.00038 -0.00002 0.00000 64 2PY -0.00021 -0.00018 -0.00019 -0.00010 -0.00003 65 2PZ -0.00015 0.00001 -0.00015 0.00002 0.00002 66 3S -0.00174 -0.01687 -0.00741 0.00399 -0.00532 67 3PX -0.00064 -0.00233 0.00073 0.00042 -0.00119 68 3PY 0.00070 -0.00186 -0.00022 0.00162 -0.00166 69 3PZ 0.00050 -0.00078 0.00051 -0.00029 0.00042 70 4XX 0.00018 -0.00731 -0.00472 -0.00010 0.00015 71 4YY 0.00014 -0.00741 -0.00505 -0.00031 0.00027 72 4ZZ 0.00004 -0.00721 -0.00498 -0.00012 0.00008 73 4XY -0.00013 -0.00008 -0.00006 -0.00004 0.00007 74 4XZ -0.00009 0.00005 -0.00001 0.00001 0.00002 75 4YZ 0.00005 0.00005 0.00002 0.00003 -0.00004 76 6 H 1S 0.00012 0.00009 -0.00007 -0.00012 -0.00019 77 2S 0.00016 -0.00068 0.00224 -0.00007 -0.00014 78 7 H 1S 0.00006 -0.00030 -0.00006 -0.00012 -0.00025 79 2S -0.00003 -0.00205 0.00225 -0.00003 0.00001 80 8 H 1S 0.00001 0.00016 -0.00020 -0.00015 0.00025 81 2S 0.00006 -0.00025 -0.00012 0.00172 0.00233 82 9 H 1S 0.00003 0.00025 -0.00016 -0.00017 0.00017 83 2S -0.00006 0.00016 0.00000 0.00166 0.00210 84 10 H 1S 0.00001 -0.00022 -0.00013 -0.00010 -0.00027 85 2S 0.00007 0.00016 -0.00020 0.00216 -0.00193 86 11 H 1S 0.00003 -0.00029 -0.00005 -0.00014 -0.00021 87 2S -0.00006 -0.00014 0.00004 0.00207 -0.00171 88 12 H 1S 0.00006 0.00026 -0.00017 -0.00016 0.00023 89 2S -0.00003 0.00277 0.00128 -0.00003 -0.00001 90 13 H 1S 0.00012 -0.00011 -0.00003 -0.00016 0.00016 91 2S 0.00015 0.00149 0.00181 -0.00011 0.00011 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- 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0.01085 0.01629 -0.07826 -0.01350 21 3S 0.04796 0.07165 -0.20869 -0.22720 0.08872 22 3PX 0.00271 0.00093 -0.01164 -0.03172 0.00839 23 3PY 0.00101 0.01966 -0.00773 -0.00730 -0.04498 24 3PZ 0.00400 0.00409 -0.00567 -0.03192 -0.00086 25 4XX 0.01159 -0.00529 0.00390 0.00509 0.00413 26 4YY -0.00229 0.00535 0.00030 0.00998 -0.00969 27 4ZZ -0.00528 -0.00101 0.00039 -0.00625 0.00243 28 4XY 0.00999 -0.01086 0.00006 0.00847 0.00547 29 4XZ 0.00678 -0.00279 0.00001 0.00823 0.00192 30 4YZ 0.00421 -0.00393 -0.00158 0.00260 0.00586 31 3 C 1S -0.02249 -0.13646 0.06729 -0.04930 0.10767 32 2S 0.04047 0.26020 -0.12950 0.09714 -0.21781 33 2PX -0.00921 -0.04699 -0.05998 -0.06596 -0.10922 34 2PY -0.02681 -0.01411 0.04864 0.10569 -0.04782 35 2PZ 0.00038 0.00478 -0.00563 -0.04277 0.00311 36 3S 0.02681 0.21156 -0.11523 0.11066 -0.21565 37 3PX -0.00220 -0.00790 -0.01018 -0.01918 -0.04561 38 3PY -0.00560 -0.00021 0.00994 0.02881 -0.02300 39 3PZ 0.00151 0.00213 0.00179 -0.01623 -0.00002 40 4XX -0.00008 0.00387 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0.00286 0.00166 61 5 C 1S -0.07227 -0.04203 -0.12974 0.10465 0.04803 62 2S 0.13536 0.08055 0.25951 -0.21350 -0.10248 63 2PX 0.08415 -0.01526 -0.00799 0.11045 -0.00770 64 2PY -0.03842 0.09733 0.00192 -0.00304 0.15051 65 2PZ -0.02747 0.01119 -0.01591 -0.07751 0.01389 66 3S 0.04758 0.07064 0.20903 -0.22502 -0.09311 67 3PX -0.00285 -0.00090 -0.01167 0.03185 0.00964 68 3PY 0.00092 0.01957 0.00784 -0.00806 0.04482 69 3PZ 0.00404 0.00420 0.00569 -0.03171 0.00099 70 4XX 0.01157 -0.00520 -0.00391 0.00518 -0.00397 71 4YY -0.00221 0.00528 -0.00027 0.00987 0.00988 72 4ZZ -0.00534 -0.00099 -0.00038 -0.00629 -0.00259 73 4XY -0.01009 0.01094 0.00008 -0.00851 0.00541 74 4XZ -0.00664 0.00276 0.00002 -0.00815 0.00175 75 4YZ 0.00418 -0.00382 0.00157 0.00280 -0.00562 76 6 H 1S 0.02274 0.01935 -0.08969 -0.10630 0.05583 77 2S 0.00301 0.00295 -0.02358 -0.04625 0.02154 78 7 H 1S 0.02398 0.02486 -0.07719 -0.12503 0.04130 79 2S -0.00041 0.00243 -0.01445 -0.05244 0.01385 80 8 H 1S 0.00681 0.07515 -0.04343 0.06006 -0.11089 81 2S 0.00157 0.01451 -0.01063 0.02499 -0.04524 82 9 H 1S 0.00573 0.07612 -0.04389 0.04106 -0.11704 83 2S -0.00218 0.01428 -0.01175 0.01861 -0.04843 84 10 H 1S 0.00670 0.07503 0.04378 0.05814 0.11185 85 2S 0.00155 0.01459 0.01076 0.02408 0.04574 86 11 H 1S 0.00573 0.07607 0.04416 0.03879 0.11795 87 2S -0.00212 0.01433 0.01185 0.01751 0.04876 88 12 H 1S 0.02395 0.02450 0.07751 -0.12414 -0.04337 89 2S -0.00043 0.00236 0.01459 -0.05208 -0.01466 90 13 H 1S 0.02274 0.01910 0.08977 -0.10503 -0.05830 91 2S 0.00302 0.00292 0.02360 -0.04571 -0.02252 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49507 -0.47991 -0.44722 -0.41102 -0.39315 1 1 O 1S 0.01753 0.03868 0.00001 -0.01888 -0.00020 2 2S -0.03440 -0.08869 0.00000 0.03592 0.00037 3 2PX -0.00267 0.00281 0.31262 -0.00103 0.28824 4 2PY 0.09284 0.22874 -0.00134 0.02391 -0.00073 5 2PZ 0.17230 -0.06228 0.00266 -0.23627 -0.00095 6 3S -0.07502 -0.13685 -0.00014 0.09320 0.00101 7 3PX -0.00130 0.00139 0.14923 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0.00582 0.00722 0.00732 0.04968 -0.00129 86 11 H 1S 0.03233 0.00840 0.02020 0.03365 -0.00071 87 2S -0.00134 0.00695 0.02167 0.03295 -0.00099 88 12 H 1S -0.00338 -0.00106 -0.00312 -0.00188 0.00000 89 2S -0.01503 -0.00259 -0.01052 -0.00688 -0.00002 90 13 H 1S -0.00218 -0.00077 -0.00254 -0.00004 0.00002 91 2S -0.00573 -0.00168 -0.00768 -0.00046 0.00033 56 57 58 59 60 56 4YY 0.00100 57 4ZZ -0.00006 0.00115 58 4XY 0.00000 0.00000 0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00094 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 61 5 C 1S -0.00010 0.00000 -0.00002 0.00000 -0.00001 62 2S 0.00222 -0.00025 0.00041 0.00000 0.00010 63 2PX 0.00040 -0.00003 0.00033 0.00000 0.00004 64 2PY 0.00202 -0.00058 0.00057 0.00002 0.00019 65 2PZ 0.00018 0.00002 0.00003 0.00004 0.00093 66 3S 0.00267 -0.00091 0.00025 0.00000 0.00007 67 3PX 0.00014 -0.00001 0.00023 0.00001 0.00001 68 3PY 0.00165 -0.00094 0.00010 0.00001 0.00002 69 3PZ 0.00007 -0.00005 0.00001 0.00002 0.00055 70 4XX 0.00000 0.00000 0.00001 0.00000 -0.00001 71 4YY -0.00001 0.00000 -0.00002 0.00000 -0.00001 72 4ZZ -0.00003 0.00001 0.00000 0.00000 -0.00001 73 4XY -0.00002 -0.00002 -0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 75 4YZ -0.00001 0.00000 0.00000 0.00002 -0.00012 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00001 -0.00002 -0.00002 0.00000 80 8 H 1S 0.00000 0.00000 0.00001 0.00006 0.00000 81 2S 0.00014 0.00001 0.00003 0.00029 -0.00001 82 9 H 1S 0.00000 0.00000 0.00002 0.00003 0.00000 83 2S 0.00010 0.00010 0.00009 0.00018 -0.00002 84 10 H 1S -0.00083 0.00401 0.00027 0.00167 0.00146 85 2S -0.00150 0.00372 0.00005 0.00036 0.00034 86 11 H 1S -0.00007 0.00137 0.00082 0.00133 0.00287 87 2S 0.00017 0.00138 0.00016 0.00031 0.00063 88 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00007 89 2S -0.00028 0.00037 -0.00002 0.00000 0.00031 90 13 H 1S 0.00001 0.00000 0.00003 0.00000 0.00001 91 2S -0.00008 -0.00010 0.00008 0.00000 0.00007 61 62 63 64 65 61 5 C 1S 2.05081 62 2S -0.01294 0.32291 63 2PX 0.00000 0.00000 0.36271 64 2PY 0.00000 0.00000 0.00000 0.38035 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.41958 66 3S -0.03152 0.22169 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.08222 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.08181 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09287 70 4XX -0.00133 -0.00134 0.00000 0.00000 0.00000 71 4YY -0.00114 -0.00556 0.00000 0.00000 0.00000 72 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00026 0.00075 0.00002 0.00001 78 7 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 79 2S 0.00000 -0.00020 -0.00025 -0.00004 0.00021 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00011 0.00007 0.00022 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00012 0.00018 0.00016 0.00001 84 10 H 1S 0.00000 -0.00013 0.00000 -0.00031 -0.00018 85 2S 0.00011 -0.00210 0.00000 -0.00436 -0.00296 86 11 H 1S 0.00000 -0.00014 0.00000 -0.00035 -0.00004 87 2S 0.00014 -0.00240 0.00004 -0.00568 -0.00045 88 12 H 1S -0.00169 0.02848 0.00208 0.00385 0.09147 89 2S -0.00061 0.01018 0.00107 0.00267 0.06116 90 13 H 1S -0.00184 0.03127 0.06054 0.00949 0.03028 91 2S -0.00117 0.01684 0.03514 0.00609 0.01951 66 67 68 69 70 66 3S 0.25769 67 3PX 0.00000 0.06202 68 3PY 0.00000 0.00000 0.06497 69 3PZ 0.00000 0.00000 0.00000 0.06843 70 4XX -0.00142 0.00000 0.00000 0.00000 0.00216 71 4YY -0.00438 0.00000 0.00000 0.00000 -0.00017 72 4ZZ 0.00125 0.00000 0.00000 0.00000 -0.00027 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00022 0.00037 0.00003 0.00001 0.00000 77 2S 0.00231 0.00331 0.00016 -0.00003 -0.00003 78 7 H 1S -0.00001 0.00029 -0.00007 -0.00051 0.00000 79 2S -0.00048 0.00002 -0.00041 -0.00145 -0.00017 80 8 H 1S 0.00003 -0.00008 0.00020 0.00000 0.00000 81 2S 0.00046 -0.00014 0.00177 0.00011 -0.00001 82 9 H 1S 0.00010 0.00002 0.00020 -0.00002 0.00000 83 2S 0.00125 0.00063 0.00180 -0.00013 0.00000 84 10 H 1S -0.00159 -0.00002 -0.00270 -0.00111 0.00000 85 2S -0.00457 -0.00003 -0.00665 -0.00443 -0.00009 86 11 H 1S -0.00237 0.00003 -0.00173 -0.00028 0.00000 87 2S -0.00784 0.00012 -0.00483 -0.00111 0.00020 88 12 H 1S 0.03805 0.00114 0.00132 0.05009 -0.00112 89 2S 0.01705 0.00080 0.00118 0.04601 -0.00325 90 13 H 1S 0.03578 0.03748 0.00521 0.01514 0.00262 91 2S 0.01744 0.03338 0.00603 0.01498 0.00348 71 72 73 74 75 71 4YY 0.00194 72 4ZZ -0.00030 0.00221 73 4XY 0.00000 0.00000 0.00209 74 4XZ 0.00000 0.00000 0.00000 0.00195 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00005 0.00016 0.00000 -0.00010 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00002 0.00001 -0.00001 -0.00001 0.00000 84 10 H 1S 0.00002 0.00001 0.00000 0.00000 0.00006 85 2S -0.00020 0.00046 0.00000 0.00000 0.00027 86 11 H 1S 0.00005 0.00000 0.00000 0.00000 0.00003 87 2S -0.00007 -0.00002 0.00001 0.00000 0.00018 88 12 H 1S -0.00124 0.00740 0.00006 0.00062 0.00058 89 2S -0.00318 0.00796 0.00001 0.00024 0.00011 90 13 H 1S -0.00099 -0.00054 0.00123 0.00347 0.00034 91 2S -0.00141 -0.00156 0.00022 0.00076 0.00007 76 77 78 79 80 76 6 H 1S 0.21866 77 2S 0.10968 0.14232 78 7 H 1S -0.00057 -0.00838 0.21944 79 2S -0.00948 -0.02932 0.12274 0.19304 80 8 H 1S -0.00002 -0.00105 0.00000 0.00037 0.21466 81 2S -0.00123 -0.00556 0.00041 0.00449 0.10933 82 9 H 1S 0.00000 0.00028 -0.00002 -0.00098 -0.00050 83 2S 0.00027 0.00225 -0.00063 -0.00131 -0.00745 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 85 2S 0.00000 -0.00015 0.00000 0.00001 -0.00160 86 11 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 87 2S 0.00000 -0.00014 0.00003 0.00061 0.00034 88 12 H 1S 0.00000 0.00000 0.00000 0.00067 0.00000 89 2S -0.00002 -0.00043 0.00067 0.00825 0.00000 90 13 H 1S 0.00000 -0.00001 0.00000 -0.00002 0.00000 91 2S -0.00001 -0.00024 0.00000 -0.00043 0.00000 81 82 83 84 85 81 2S 0.14475 82 9 H 1S -0.00731 0.21408 83 2S -0.02008 0.11085 0.15215 84 10 H 1S -0.00160 0.00000 0.00034 0.21464 85 2S -0.00649 0.00031 0.00330 0.10931 0.14458 86 11 H 1S 0.00032 -0.00002 -0.00116 -0.00050 -0.00732 87 2S 0.00335 -0.00116 -0.00431 -0.00746 -0.02015 88 12 H 1S 0.00000 0.00000 0.00003 0.00000 0.00041 89 2S 0.00001 0.00001 0.00057 0.00037 0.00445 90 13 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00123 91 2S -0.00014 0.00000 -0.00014 -0.00105 -0.00556 86 87 88 89 90 86 11 H 1S 0.21410 87 2S 0.11082 0.15187 88 12 H 1S -0.00002 -0.00066 0.21947 89 2S -0.00101 -0.00147 0.12268 0.19279 90 13 H 1S 0.00000 0.00028 -0.00057 -0.00949 0.21868 91 2S 0.00029 0.00230 -0.00841 -0.02940 0.10973 91 91 2S 0.14245 Gross orbital populations: 1 1 1 O 1S 1.99243 2 2S 0.89962 3 2PX 0.79304 4 2PY 1.02121 5 2PZ 1.09288 6 3S 0.99900 7 3PX 0.37888 8 3PY 0.61394 9 3PZ 0.66508 10 4XX 0.01102 11 4YY -0.00670 12 4ZZ -0.01210 13 4XY 0.01015 14 4XZ 0.00617 15 4YZ 0.00476 16 2 C 1S 1.99211 17 2S 0.69421 18 2PX 0.64463 19 2PY 0.67073 20 2PZ 0.72705 21 3S 0.52858 22 3PX 0.20667 23 3PY 0.21461 24 3PZ 0.29738 25 4XX 0.00766 26 4YY -0.00241 27 4ZZ 0.00891 28 4XY 0.01539 29 4XZ 0.01375 30 4YZ 0.00697 31 3 C 1S 1.99214 32 2S 0.68231 33 2PX 0.67930 34 2PY 0.69920 35 2PZ 0.72388 36 3S 0.59686 37 3PX 0.27707 38 3PY 0.27753 39 3PZ 0.34232 40 4XX -0.00266 41 4YY -0.00070 42 4ZZ 0.00650 43 4XY 0.00644 44 4XZ 0.00714 45 4YZ 0.00848 46 4 C 1S 1.99213 47 2S 0.68220 48 2PX 0.67920 49 2PY 0.69903 50 2PZ 0.72398 51 3S 0.59735 52 3PX 0.27699 53 3PY 0.27878 54 3PZ 0.34238 55 4XX -0.00273 56 4YY -0.00071 57 4ZZ 0.00642 58 4XY 0.00642 59 4XZ 0.00712 60 4YZ 0.00866 61 5 C 1S 1.99211 62 2S 0.69424 63 2PX 0.64469 64 2PY 0.66978 65 2PZ 0.72774 66 3S 0.52802 67 3PX 0.20625 68 3PY 0.21434 69 3PZ 0.29817 70 4XX 0.00754 71 4YY -0.00242 72 4ZZ 0.00879 73 4XY 0.01536 74 4XZ 0.01397 75 4YZ 0.00697 76 6 H 1S 0.53591 77 2S 0.31920 78 7 H 1S 0.53653 79 2S 0.34223 80 8 H 1S 0.53085 81 2S 0.31944 82 9 H 1S 0.52988 83 2S 0.32904 84 10 H 1S 0.53083 85 2S 0.31950 86 11 H 1S 0.52995 87 2S 0.32878 88 12 H 1S 0.53657 89 2S 0.34196 90 13 H 1S 0.53594 91 2S 0.31924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.185588 0.270278 -0.056491 -0.056633 0.270824 -0.033814 2 C 0.270278 4.836791 0.360517 -0.071574 -0.065346 0.379356 3 C -0.056491 0.360517 5.097730 0.379217 -0.071800 -0.028704 4 C -0.056633 -0.071574 0.379217 5.100148 0.359558 0.004368 5 C 0.270824 -0.065346 -0.071800 0.359558 4.836262 0.007382 6 H -0.033814 0.379356 -0.028704 0.004368 0.007382 0.580326 7 H -0.043566 0.362065 -0.056264 -0.002736 -0.003093 -0.047750 8 H 0.002400 -0.030738 0.373246 -0.031646 0.002733 -0.007856 9 H 0.002993 -0.026374 0.358320 -0.030492 0.004278 0.002802 10 H 0.002411 0.002837 -0.031296 0.372992 -0.030487 -0.000156 11 H 0.002929 0.004176 -0.030560 0.358933 -0.026508 -0.000148 12 H -0.043656 -0.003148 -0.002394 -0.056297 0.362441 -0.000454 13 H -0.033881 0.007399 0.004280 -0.028644 0.379308 -0.000248 7 8 9 10 11 12 1 O -0.043566 0.002400 0.002993 0.002411 0.002929 -0.043656 2 C 0.362065 -0.030738 -0.026374 0.002837 0.004176 -0.003148 3 C -0.056264 0.373246 0.358320 -0.031296 -0.030560 -0.002394 4 C -0.002736 -0.031646 -0.030492 0.372992 0.358933 -0.056297 5 C -0.003093 0.002733 0.004278 -0.030487 -0.026508 0.362441 6 H -0.047750 -0.007856 0.002802 -0.000156 -0.000148 -0.000454 7 H 0.657961 0.005278 -0.002943 0.000008 0.000652 0.009602 8 H 0.005278 0.578070 -0.035339 -0.009724 0.004009 0.000008 9 H -0.002943 -0.035339 0.587932 0.003950 -0.006658 0.000602 10 H 0.000008 -0.009724 0.003950 0.577848 -0.035430 0.005239 11 H 0.000652 0.004009 -0.006658 -0.035430 0.587628 -0.003166 12 H 0.009602 0.000008 0.000602 0.005239 -0.003166 0.657623 13 H -0.000456 -0.000153 -0.000148 -0.007865 0.002870 -0.047868 13 1 O -0.033881 2 C 0.007399 3 C 0.004280 4 C -0.028644 5 C 0.379308 6 H -0.000248 7 H -0.000456 8 H -0.000153 9 H -0.000148 10 H -0.007865 11 H 0.002870 12 H -0.047868 13 H 0.580585 Mulliken atomic charges: 1 1 O -0.469381 2 C -0.026238 3 C -0.295799 4 C -0.297195 5 C -0.025553 6 H 0.144897 7 H 0.121243 8 H 0.149712 9 H 0.141075 10 H 0.149674 11 H 0.141273 12 H 0.121470 13 H 0.144822 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.469381 2 C 0.239901 3 C -0.005012 4 C -0.006248 5 C 0.240739 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.677637 2 C 0.501275 3 C 0.052999 4 C 0.052040 5 C 0.500958 6 H -0.041483 7 H -0.097886 8 H -0.041016 9 H -0.034317 10 H -0.040704 11 H -0.034587 12 H -0.097799 13 H -0.041845 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.677637 2 C 0.361906 3 C -0.022334 4 C -0.023251 5 C 0.361315 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 374.7332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0025 Y= 1.4798 Z= 0.5694 Tot= 1.5856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8572 YY= -34.1834 ZZ= -31.0516 XY= -0.0131 XZ= 0.0063 YZ= -0.7856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5068 YY= -2.8193 ZZ= 0.3125 XY= -0.0131 XZ= 0.0063 YZ= -0.7856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0067 YYY= -0.3571 ZZZ= -1.1680 XYY= 0.0264 XXY= -3.7609 XXZ= -1.7629 XZZ= -0.0185 YZZ= -0.2878 YYZ= 0.7657 XYZ= 0.0141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.3852 YYYY= -215.3058 ZZZZ= -63.1728 XXXY= -0.0202 XXXZ= 0.0546 YYYX= -0.0237 YYYZ= 1.3643 ZZZX= -0.0209 ZZZY= 0.0781 XXYY= -68.8726 XXZZ= -45.4955 YYZZ= -43.7100 XXYZ= 2.1945 YYXZ= 0.0302 ZZXY= 0.0020 N-N= 1.900532129452D+02 E-N=-9.209798965759D+02 KE= 2.302871044865D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13789 29.02781 2 (A)--O -10.22417 15.88816 3 (A)--O -10.22416 15.88607 4 (A)--O -10.18452 15.88176 5 (A)--O -10.18434 15.88802 6 (A)--O -1.02843 2.38488 7 (A)--O -0.77214 1.53161 8 (A)--O -0.72932 1.51552 9 (A)--O -0.59404 1.49153 10 (A)--O -0.58702 1.46032 11 (A)--O -0.49507 1.02032 12 (A)--O -0.47991 1.18718 13 (A)--O -0.44722 1.38829 14 (A)--O -0.41102 1.18526 15 (A)--O -0.39315 1.37490 16 (A)--O -0.35023 1.38572 17 (A)--O -0.34565 1.32649 18 (A)--O -0.32510 1.14239 19 (A)--O -0.31250 2.02167 20 (A)--O -0.24721 2.15563 21 (A)--V 0.08354 0.92075 22 (A)--V 0.10372 0.87481 23 (A)--V 0.14098 1.06726 24 (A)--V 0.14617 1.15329 25 (A)--V 0.15300 1.82690 26 (A)--V 0.15974 1.36854 27 (A)--V 0.17369 1.14662 28 (A)--V 0.19361 1.47194 29 (A)--V 0.19713 1.07756 30 (A)--V 0.21699 1.65455 31 (A)--V 0.24903 1.08831 32 (A)--V 0.28973 1.65236 33 (A)--V 0.32381 1.99282 34 (A)--V 0.51636 1.69417 35 (A)--V 0.54295 1.92983 36 (A)--V 0.54418 2.08990 37 (A)--V 0.57915 1.74337 38 (A)--V 0.58549 2.43476 39 (A)--V 0.58766 2.02597 40 (A)--V 0.62956 2.43288 41 (A)--V 0.64401 2.67410 42 (A)--V 0.68844 2.34420 43 (A)--V 0.70887 2.03703 44 (A)--V 0.77366 1.96862 45 (A)--V 0.80985 2.33755 46 (A)--V 0.83236 2.67779 47 (A)--V 0.85980 2.59945 48 (A)--V 0.86477 2.69805 49 (A)--V 0.86680 2.73954 50 (A)--V 0.90508 2.74652 51 (A)--V 0.92014 2.53010 52 (A)--V 0.92936 2.53440 53 (A)--V 0.95587 2.78913 54 (A)--V 1.02129 2.50202 55 (A)--V 1.03433 2.63839 56 (A)--V 1.07102 3.28723 57 (A)--V 1.26563 2.34699 58 (A)--V 1.33296 2.33552 59 (A)--V 1.33509 2.34242 60 (A)--V 1.40369 2.86475 61 (A)--V 1.43742 2.54100 62 (A)--V 1.62600 2.70469 63 (A)--V 1.64700 2.80363 64 (A)--V 1.77600 3.24334 65 (A)--V 1.81531 3.05160 66 (A)--V 1.85556 3.02889 67 (A)--V 1.86055 3.10449 68 (A)--V 1.89478 3.25274 69 (A)--V 1.94656 3.28623 70 (A)--V 1.97373 3.42896 71 (A)--V 2.05934 3.59518 72 (A)--V 2.06797 3.42535 73 (A)--V 2.11761 3.85970 74 (A)--V 2.12079 3.46216 75 (A)--V 2.20400 3.47626 76 (A)--V 2.25152 3.63199 77 (A)--V 2.29319 3.63804 78 (A)--V 2.37569 3.86145 79 (A)--V 2.43156 3.74646 80 (A)--V 2.47407 4.07431 81 (A)--V 2.54753 3.99501 82 (A)--V 2.64722 4.04324 83 (A)--V 2.66218 4.09691 84 (A)--V 2.69342 4.32929 85 (A)--V 2.71126 4.31026 86 (A)--V 2.97624 4.72347 87 (A)--V 3.91947 10.71581 88 (A)--V 4.16209 10.19269 89 (A)--V 4.23101 10.26113 90 (A)--V 4.41841 10.31569 91 (A)--V 4.59803 10.66663 Total kinetic energy from orbitals= 2.302871044865D+02 Exact polarizability: 47.935 -0.013 41.382 0.006 -0.531 40.379 Approx polarizability: 60.896 -0.017 54.833 0.015 1.494 57.766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000047280 0.000005281 -0.000030212 2 6 0.000080577 0.000010907 0.000044858 3 6 -0.000102311 -0.000025922 0.000043788 4 6 0.000002295 0.000017440 -0.000115204 5 6 0.000072814 0.000003559 0.000063643 6 1 -0.000008605 0.000016509 0.000017211 7 1 -0.000014270 -0.000036947 0.000008129 8 1 -0.000007179 0.000016257 -0.000002415 9 1 0.000013090 -0.000004691 -0.000008396 10 1 -0.000010797 0.000012943 0.000000204 11 1 0.000001139 -0.000011431 0.000013363 12 1 0.000010672 -0.000027243 -0.000026471 13 1 0.000009854 0.000023337 -0.000008498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115204 RMS 0.000037049 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000047( 1) 0.000005( 14) -0.000030( 27) 2 C 0.000081( 2) 0.000011( 15) 0.000045( 28) 3 C -0.000102( 3) -0.000026( 16) 0.000044( 29) 4 C 0.000002( 4) 0.000017( 17) -0.000115( 30) 5 C 0.000073( 5) 0.000004( 18) 0.000064( 31) 6 H -0.000009( 6) 0.000017( 19) 0.000017( 32) 7 H -0.000014( 7) -0.000037( 20) 0.000008( 33) 8 H -0.000007( 8) 0.000016( 21) -0.000002( 34) 9 H 0.000013( 9) -0.000005( 22) -0.000008( 35) 10 H -0.000011( 10) 0.000013( 23) 0.000000( 36) 11 H 0.000001( 11) -0.000011( 24) 0.000013( 37) 12 H 0.000011( 12) -0.000027( 25) -0.000026( 38) 13 H 0.000010( 13) 0.000023( 26) -0.000008( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000115204 RMS 0.000037049 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0532129452 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 190.0532129452 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.449372744 A.U. after 8 cycles Convg = 0.5496D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 43.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13791 -10.22673 -10.22162 -10.18616 -10.18273 Alpha occ. eigenvalues -- -1.02844 -0.77221 -0.72930 -0.59427 -0.58681 Alpha occ. eigenvalues -- -0.49514 -0.47997 -0.44717 -0.41109 -0.39312 Alpha occ. eigenvalues -- -0.35025 -0.34566 -0.32511 -0.31242 -0.24719 Alpha virt. eigenvalues -- 0.08332 0.10356 0.14081 0.14573 0.15309 Alpha virt. eigenvalues -- 0.16000 0.17372 0.19390 0.19700 0.21696 Alpha virt. eigenvalues -- 0.24933 0.28979 0.32381 0.51632 0.54299 Alpha virt. eigenvalues -- 0.54386 0.57889 0.58580 0.58774 0.62953 Alpha virt. eigenvalues -- 0.64412 0.68847 0.70889 0.77366 0.80975 Alpha virt. eigenvalues -- 0.83214 0.85872 0.86518 0.86769 0.90482 Alpha virt. eigenvalues -- 0.92036 0.92915 0.95617 1.02131 1.03430 Alpha virt. eigenvalues -- 1.07103 1.26563 1.33375 1.33429 1.40371 Alpha virt. eigenvalues -- 1.43738 1.62597 1.64700 1.77598 1.81533 Alpha virt. eigenvalues -- 1.85561 1.86048 1.89479 1.94651 1.97374 Alpha virt. eigenvalues -- 2.05911 2.06817 2.11742 2.12098 2.20399 Alpha virt. eigenvalues -- 2.25154 2.29317 2.37565 2.43156 2.47407 Alpha virt. eigenvalues -- 2.54755 2.64708 2.66227 2.69341 2.71128 Alpha virt. eigenvalues -- 2.97624 3.91946 4.16205 4.23103 4.41839 Alpha virt. eigenvalues -- 4.59804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.185620 0.272534 -0.057364 -0.055759 0.268477 -0.034254 2 C 0.272534 4.836330 0.360341 -0.071868 -0.065347 0.377320 3 C -0.057364 0.360341 5.101986 0.379041 -0.071487 -0.028909 4 C -0.055759 -0.071868 0.379041 5.096426 0.359644 0.004409 5 C 0.268477 -0.065347 -0.071487 0.359644 4.837092 0.007445 6 H -0.034254 0.377320 -0.028909 0.004409 0.007445 0.592975 7 H -0.043709 0.360375 -0.056343 -0.002820 -0.002780 -0.049356 8 H 0.002432 -0.030928 0.372125 -0.031308 0.002730 -0.008063 9 H 0.003030 -0.026584 0.356651 -0.030191 0.004280 0.002910 10 H 0.002380 0.002837 -0.031620 0.374072 -0.030284 -0.000158 11 H 0.002893 0.004175 -0.030857 0.360495 -0.026307 -0.000150 12 H -0.043504 -0.003448 -0.002315 -0.056218 0.364108 -0.000458 13 H -0.033441 0.007336 0.004243 -0.028443 0.381137 -0.000249 7 8 9 10 11 12 1 O -0.043709 0.002432 0.003030 0.002380 0.002893 -0.043504 2 C 0.360375 -0.030928 -0.026584 0.002837 0.004175 -0.003448 3 C -0.056343 0.372125 0.356651 -0.031620 -0.030857 -0.002315 4 C -0.002820 -0.031308 -0.030191 0.374072 0.360495 -0.056218 5 C -0.002780 0.002730 0.004280 -0.030284 -0.026307 0.364108 6 H -0.049356 -0.008063 0.002910 -0.000158 -0.000150 -0.000458 7 H 0.664275 0.005371 -0.002962 0.000009 0.000655 0.009602 8 H 0.005371 0.583861 -0.036228 -0.009724 0.004000 0.000007 9 H -0.002962 -0.036228 0.594750 0.003960 -0.006662 0.000599 10 H 0.000009 -0.009724 0.003960 0.572031 -0.034559 0.005145 11 H 0.000655 0.004000 -0.006662 -0.034559 0.581071 -0.003142 12 H 0.009602 0.000007 0.000599 0.005145 -0.003142 0.651229 13 H -0.000452 -0.000152 -0.000147 -0.007661 0.002765 -0.046281 13 1 O -0.033441 2 C 0.007336 3 C 0.004243 4 C -0.028443 5 C 0.381137 6 H -0.000249 7 H -0.000452 8 H -0.000152 9 H -0.000147 10 H -0.007661 11 H 0.002765 12 H -0.046281 13 H 0.568262 Mulliken atomic charges: 1 1 O -0.469337 2 C -0.023073 3 C -0.295491 4 C -0.297481 5 C -0.028708 6 H 0.136537 7 H 0.118135 8 H 0.145877 9 H 0.136591 10 H 0.153571 11 H 0.145622 12 H 0.124676 13 H 0.153082 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.469337 2 C 0.231599 3 C -0.013024 4 C 0.001712 5 C 0.249050 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.677584 2 C 0.504220 3 C 0.053624 4 C 0.051410 5 C 0.497973 6 H -0.049320 7 H -0.101554 8 H -0.044558 9 H -0.038498 10 H -0.037103 11 H -0.030507 12 H -0.094035 13 H -0.034069 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.677584 2 C 0.353346 3 C -0.029433 4 C -0.016199 5 C 0.369870 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 374.7348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2277 Y= 1.4799 Z= 0.5694 Tot= 1.6019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8589 YY= -34.1840 ZZ= -31.0515 XY= -0.0181 XZ= 0.0130 YZ= -0.7859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5059 YY= -2.8192 ZZ= 0.3133 XY= -0.0181 XZ= 0.0130 YZ= -0.7859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1143 YYY= -0.3568 ZZZ= -1.1674 XYY= -0.3632 XXY= -3.7602 XXZ= -1.7632 XZZ= -0.2583 YZZ= -0.2878 YYZ= 0.7651 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.4005 YYYY= -215.3097 ZZZZ= -63.1740 XXXY= 0.1759 XXXZ= 0.1735 YYYX= -0.2127 YYYZ= 1.3615 ZZZX= -0.0697 ZZZY= 0.0792 XXYY= -68.8796 XXZZ= -45.4950 YYZZ= -43.7092 XXYZ= 2.1925 YYXZ= 0.0337 ZZXY= -0.0315 N-N= 1.900532129452D+02 E-N=-9.209796747403D+02 KE= 2.302871146661D+02 Exact polarizability: 47.938 -0.009 41.382 0.002 -0.530 40.377 Approx polarizability: 60.904 0.039 54.836 0.045 1.496 57.768 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001729145 -0.000059694 0.000008982 2 6 -0.001170484 -0.000254354 -0.000333863 3 6 0.000024804 -0.000087977 0.000061087 4 6 -0.000175656 -0.000034524 -0.000060282 5 6 -0.001143437 0.000449010 0.000338604 6 1 0.000255458 -0.000110406 -0.000139271 7 1 0.000092087 0.000035928 0.000190408 8 1 0.000042238 0.000025667 -0.000126849 9 1 0.000025321 0.000124618 0.000133251 10 1 0.000041520 -0.000041452 0.000153749 11 1 0.000038559 -0.000103869 -0.000146579 12 1 0.000043460 -0.000053496 -0.000253286 13 1 0.000196985 0.000110548 0.000174048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729145 RMS 0.000411926 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0532129452 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 190.0532129452 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.449376507 A.U. after 8 cycles Convg = 0.5413D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 43.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13791 -10.22674 -10.22162 -10.18618 -10.18268 Alpha occ. eigenvalues -- -1.02845 -0.77219 -0.72932 -0.59423 -0.58685 Alpha occ. eigenvalues -- -0.49514 -0.47995 -0.44721 -0.41108 -0.39312 Alpha occ. eigenvalues -- -0.35025 -0.34564 -0.32508 -0.31245 -0.24721 Alpha virt. eigenvalues -- 0.08330 0.10352 0.14073 0.14571 0.15325 Alpha virt. eigenvalues -- 0.16004 0.17370 0.19375 0.19728 0.21698 Alpha virt. eigenvalues -- 0.24922 0.28978 0.32380 0.51629 0.54247 Alpha virt. eigenvalues -- 0.54449 0.57878 0.58573 0.58786 0.62952 Alpha virt. eigenvalues -- 0.64412 0.68846 0.70887 0.77366 0.80979 Alpha virt. eigenvalues -- 0.83206 0.85886 0.86558 0.86718 0.90465 Alpha virt. eigenvalues -- 0.92051 0.92914 0.95619 1.02132 1.03435 Alpha virt. eigenvalues -- 1.07099 1.26561 1.33214 1.33589 1.40366 Alpha virt. eigenvalues -- 1.43746 1.62602 1.64699 1.77597 1.81527 Alpha virt. eigenvalues -- 1.85548 1.86059 1.89478 1.94660 1.97372 Alpha virt. eigenvalues -- 2.05928 2.06795 2.11775 2.12068 2.20402 Alpha virt. eigenvalues -- 2.25149 2.29321 2.37570 2.43155 2.47406 Alpha virt. eigenvalues -- 2.54753 2.64729 2.66210 2.69340 2.71127 Alpha virt. eigenvalues -- 2.97624 3.91945 4.16202 4.23104 4.41841 Alpha virt. eigenvalues -- 4.59804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.185610 0.267946 -0.055613 -0.057502 0.273093 -0.033372 2 C 0.267946 4.837642 0.360613 -0.071273 -0.065366 0.381191 3 C -0.055613 0.360613 5.093973 0.379043 -0.072106 -0.028492 4 C -0.057502 -0.071273 0.379043 5.104369 0.359392 0.004329 5 C 0.273093 -0.065366 -0.072106 0.359392 4.835825 0.007319 6 H -0.033372 0.381191 -0.028492 0.004329 0.007319 0.567971 7 H -0.043424 0.363708 -0.056191 -0.002655 -0.003394 -0.046176 8 H 0.002368 -0.030547 0.374317 -0.031975 0.002737 -0.007653 9 H 0.002956 -0.026167 0.359921 -0.030783 0.004276 0.002697 10 H 0.002443 0.002836 -0.030963 0.371863 -0.030689 -0.000155 11 H 0.002965 0.004177 -0.030253 0.357306 -0.026711 -0.000147 12 H -0.043809 -0.002838 -0.002477 -0.056382 0.360725 -0.000451 13 H -0.034319 0.007462 0.004318 -0.028838 0.377278 -0.000248 7 8 9 10 11 12 1 O -0.043424 0.002368 0.002956 0.002443 0.002965 -0.043809 2 C 0.363708 -0.030547 -0.026167 0.002836 0.004177 -0.002838 3 C -0.056191 0.374317 0.359921 -0.030963 -0.030253 -0.002477 4 C -0.002655 -0.031975 -0.030783 0.371863 0.357306 -0.056382 5 C -0.003394 0.002737 0.004276 -0.030689 -0.026711 0.360725 6 H -0.046176 -0.007653 0.002697 -0.000155 -0.000147 -0.000451 7 H 0.651717 0.005186 -0.002924 0.000006 0.000650 0.009603 8 H 0.005186 0.572334 -0.034463 -0.009727 0.004019 0.000009 9 H -0.002924 -0.034463 0.581195 0.003941 -0.006656 0.000605 10 H 0.000006 -0.009727 0.003941 0.583722 -0.036315 0.005333 11 H 0.000650 0.004019 -0.006656 -0.036315 0.594260 -0.003189 12 H 0.009603 0.000009 0.000605 0.005333 -0.003189 0.664092 13 H -0.000459 -0.000154 -0.000150 -0.008073 0.002978 -0.049488 13 1 O -0.034319 2 C 0.007462 3 C 0.004318 4 C -0.028838 5 C 0.377278 6 H -0.000248 7 H -0.000459 8 H -0.000154 9 H -0.000150 10 H -0.008073 11 H 0.002978 12 H -0.049488 13 H 0.593201 Mulliken atomic charges: 1 1 O -0.469341 2 C -0.029385 3 C -0.296091 4 C -0.296894 5 C -0.022380 6 H 0.153187 7 H 0.124352 8 H 0.153548 9 H 0.145552 10 H 0.145778 11 H 0.136917 12 H 0.118265 13 H 0.136492 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.469341 2 C 0.248154 3 C 0.003009 4 C -0.014199 5 C 0.232377 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.677580 2 C 0.498296 3 C 0.052360 4 C 0.052654 5 C 0.503907 6 H -0.033685 7 H -0.094205 8 H -0.037458 9 H -0.030131 10 H -0.044290 11 H -0.038659 12 H -0.101550 13 H -0.049659 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.677580 2 C 0.370405 3 C -0.015228 4 C -0.030295 5 C 0.352698 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 374.7345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2328 Y= 1.4797 Z= 0.5694 Tot= 1.6025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8584 YY= -34.1832 ZZ= -31.0524 XY= -0.0081 XZ= -0.0004 YZ= -0.7855 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5063 YY= -2.8185 ZZ= 0.3122 XY= -0.0081 XZ= -0.0004 YZ= -0.7855 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1010 YYY= -0.3579 ZZZ= -1.1689 XYY= 0.4160 XXY= -3.7601 XXZ= -1.7615 XZZ= 0.2212 YZZ= -0.2877 YYZ= 0.7663 XYZ= 0.0312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.3969 YYYY= -215.3051 ZZZZ= -63.1749 XXXY= -0.2163 XXXZ= -0.0645 YYYX= 0.1652 YYYZ= 1.3665 ZZZX= 0.0279 ZZZY= 0.0770 XXYY= -68.8711 XXZZ= -45.5001 YYZZ= -43.7123 XXYZ= 2.1949 YYXZ= 0.0267 ZZXY= 0.0354 N-N= 1.900532129452D+02 E-N=-9.209797197000D+02 KE= 2.302871149368D+02 Exact polarizability: 47.937 -0.016 41.381 0.011 -0.531 40.378 Approx polarizability: 60.903 -0.074 54.834 -0.015 1.493 57.769 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001729484 -0.000056548 0.000004671 2 6 0.001143383 0.000445480 0.000344679 3 6 0.000178197 -0.000036634 -0.000066267 4 6 -0.000032579 -0.000089907 0.000065267 5 6 0.001176193 -0.000250968 -0.000335108 6 1 -0.000198645 0.000113120 0.000170585 7 1 -0.000041582 -0.000058182 -0.000250544 8 1 -0.000038293 -0.000035691 0.000156120 9 1 -0.000042683 -0.000110154 -0.000144641 10 1 -0.000041335 0.000027961 -0.000129065 11 1 -0.000021729 0.000121895 0.000131348 12 1 -0.000094920 0.000034833 0.000195134 13 1 -0.000256521 -0.000105205 -0.000142181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729484 RMS 0.000412524 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0532129452 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 190.0532129452 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.448262776 A.U. after 9 cycles Convg = 0.1404D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. 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. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 43.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13651 -10.22352 -10.22350 -10.18712 -10.18693 Alpha occ. eigenvalues -- -1.02721 -0.77407 -0.72920 -0.59400 -0.58857 Alpha occ. eigenvalues -- -0.49521 -0.48100 -0.44683 -0.41229 -0.39306 Alpha occ. eigenvalues -- -0.35204 -0.34667 -0.32694 -0.31160 -0.24588 Alpha virt. eigenvalues -- 0.08189 0.10143 0.13956 0.14455 0.15409 Alpha virt. eigenvalues -- 0.15996 0.17295 0.19193 0.19718 0.21577 Alpha virt. eigenvalues -- 0.24650 0.28939 0.32278 0.51511 0.54212 Alpha virt. eigenvalues -- 0.54475 0.57871 0.58458 0.58641 0.62937 Alpha virt. eigenvalues -- 0.64192 0.68703 0.70823 0.77253 0.80957 Alpha virt. eigenvalues -- 0.83307 0.85661 0.86181 0.86780 0.90506 Alpha virt. eigenvalues -- 0.92121 0.92688 0.95328 1.02192 1.03523 Alpha virt. eigenvalues -- 1.07255 1.26484 1.33278 1.33507 1.40507 Alpha virt. eigenvalues -- 1.43751 1.62698 1.64665 1.77461 1.81480 Alpha virt. eigenvalues -- 1.85480 1.85980 1.89428 1.94568 1.97193 Alpha virt. eigenvalues -- 2.05975 2.06637 2.11802 2.12056 2.20333 Alpha virt. eigenvalues -- 2.25138 2.29304 2.37403 2.43237 2.47382 Alpha virt. eigenvalues -- 2.54587 2.64785 2.66088 2.69456 2.71014 Alpha virt. eigenvalues -- 2.97746 3.92137 4.16019 4.23080 4.41849 Alpha virt. eigenvalues -- 4.59629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.178203 0.270994 -0.056355 -0.056522 0.271546 -0.033580 2 C 0.270994 4.833017 0.359128 -0.072412 -0.063974 0.380305 3 C -0.056355 0.359128 5.104790 0.378961 -0.072622 -0.029105 4 C -0.056522 -0.072412 0.378961 5.107256 0.358155 0.004379 5 C 0.271546 -0.063974 -0.072622 0.358155 4.832501 0.007340 6 H -0.033580 0.380305 -0.029105 0.004379 0.007340 0.575459 7 H -0.043321 0.363016 -0.056871 -0.002745 -0.003096 -0.047051 8 H 0.002430 -0.030332 0.371835 -0.031706 0.002699 -0.007866 9 H 0.003024 -0.025933 0.355896 -0.030748 0.004335 0.002817 10 H 0.002440 0.002806 -0.031357 0.371539 -0.030084 -0.000156 11 H 0.002958 0.004233 -0.030800 0.356543 -0.026067 -0.000150 12 H -0.043407 -0.003152 -0.002402 -0.056902 0.363400 -0.000451 13 H -0.033652 0.007358 0.004291 -0.029049 0.380234 -0.000245 7 8 9 10 11 12 1 O -0.043321 0.002430 0.003024 0.002440 0.002958 -0.043407 2 C 0.363016 -0.030332 -0.025933 0.002806 0.004233 -0.003152 3 C -0.056871 0.371835 0.355896 -0.031357 -0.030800 -0.002402 4 C -0.002745 -0.031706 -0.030748 0.371539 0.356543 -0.056902 5 C -0.003096 0.002699 0.004335 -0.030084 -0.026067 0.363400 6 H -0.047051 -0.007866 0.002817 -0.000156 -0.000150 -0.000451 7 H 0.654231 0.005309 -0.002907 0.000009 0.000668 0.009555 8 H 0.005309 0.583841 -0.036378 -0.009895 0.004121 0.000009 9 H -0.002907 -0.036378 0.597140 0.004064 -0.006792 0.000617 10 H 0.000009 -0.009895 0.004064 0.583833 -0.036481 0.005271 11 H 0.000668 0.004121 -0.006792 -0.036481 0.596735 -0.003131 12 H 0.009555 0.000009 0.000617 0.005271 -0.003131 0.653841 13 H -0.000453 -0.000153 -0.000150 -0.007880 0.002885 -0.047177 13 1 O -0.033652 2 C 0.007358 3 C 0.004291 4 C -0.029049 5 C 0.380234 6 H -0.000245 7 H -0.000453 8 H -0.000153 9 H -0.000150 10 H -0.007880 11 H 0.002885 12 H -0.047177 13 H 0.575841 Mulliken atomic charges: 1 1 O -0.464757 2 C -0.025053 3 C -0.295389 4 C -0.296748 5 C -0.024368 6 H 0.148306 7 H 0.123658 8 H 0.146086 9 H 0.135016 10 H 0.145892 11 H 0.135279 12 H 0.123930 13 H 0.148148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.464757 2 C 0.246911 3 C -0.014287 4 C -0.015577 5 C 0.247710 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.671630 2 C 0.499850 3 C 0.054435 4 C 0.053456 5 C 0.499579 6 H -0.037948 7 H -0.095312 8 H -0.044624 9 H -0.039782 10 H -0.044446 11 H -0.039994 12 H -0.095197 13 H -0.038386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.671630 2 C 0.366589 3 C -0.029971 4 C -0.030983 5 C 0.365996 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 374.8036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0026 Y= 1.2808 Z= 0.5719 Tot= 1.4027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8291 YY= -34.2906 ZZ= -31.0672 XY= -0.0135 XZ= 0.0060 YZ= -0.7978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5665 YY= -2.8950 ZZ= 0.3285 XY= -0.0135 XZ= 0.0060 YZ= -0.7978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0066 YYY= -1.1452 ZZZ= -1.1147 XYY= 0.0269 XXY= -4.1494 XXZ= -1.7751 XZZ= -0.0185 YZZ= -0.4882 YYZ= 0.7455 XYZ= 0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.0315 YYYY= -216.1176 ZZZZ= -63.2082 XXXY= -0.0245 XXXZ= 0.0522 YYYX= -0.0256 YYYZ= 1.3002 ZZZX= -0.0201 ZZZY= 0.0417 XXYY= -69.0234 XXZZ= -45.5019 YYZZ= -43.8792 XXYZ= 2.1633 YYXZ= 0.0285 ZZXY= 0.0033 N-N= 1.900532129452D+02 E-N=-9.209597064296D+02 KE= 2.302866361514D+02 Exact polarizability: 47.938 -0.012 41.464 0.007 -0.505 40.418 Approx polarizability: 60.919 -0.016 54.980 0.017 1.553 57.839 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002515 0.001219793 0.000043723 2 6 -0.000106185 -0.000744927 0.000094220 3 6 -0.000092168 -0.000019574 -0.000105403 4 6 0.000088521 -0.000019261 -0.000100244 5 6 0.000107938 -0.000740251 0.000089947 6 1 -0.000086898 0.000000705 0.000101243 7 1 0.000015993 0.000060137 -0.000144591 8 1 0.000046819 0.000003371 -0.000136304 9 1 0.000093363 0.000085292 0.000171145 10 1 -0.000050232 0.000006055 -0.000141715 11 1 -0.000088725 0.000085326 0.000171495 12 1 -0.000014185 0.000062915 -0.000144782 13 1 0.000083242 0.000000419 0.000101267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219793 RMS 0.000272171 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0532129452 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 190.0532129452 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.450463073 A.U. after 9 cycles Convg = 0.1403D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 43.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13930 -10.22484 -10.22483 -10.18195 -10.18176 Alpha occ. eigenvalues -- -1.02967 -0.77025 -0.72949 -0.59412 -0.58546 Alpha occ. eigenvalues -- -0.49501 -0.47887 -0.44765 -0.40968 -0.39333 Alpha occ. eigenvalues -- -0.34842 -0.34459 -0.32319 -0.31339 -0.24854 Alpha virt. eigenvalues -- 0.08491 0.10583 0.14196 0.14801 0.15192 Alpha virt. eigenvalues -- 0.15952 0.17435 0.19550 0.19724 0.21822 Alpha virt. eigenvalues -- 0.25173 0.29008 0.32485 0.51755 0.54315 Alpha virt. eigenvalues -- 0.54412 0.57947 0.58481 0.59047 0.62988 Alpha virt. eigenvalues -- 0.64618 0.68987 0.70950 0.77478 0.81008 Alpha virt. eigenvalues -- 0.83152 0.86290 0.86564 0.86802 0.90494 Alpha virt. eigenvalues -- 0.91909 0.93188 0.95861 1.02067 1.03345 Alpha virt. eigenvalues -- 1.06948 1.26640 1.33303 1.33522 1.40231 Alpha virt. eigenvalues -- 1.43733 1.62501 1.64734 1.77736 1.81583 Alpha virt. eigenvalues -- 1.85629 1.86129 1.89527 1.94744 1.97551 Alpha virt. eigenvalues -- 2.05891 2.06953 2.11713 2.12107 2.20469 Alpha virt. eigenvalues -- 2.25167 2.29333 2.37735 2.43075 2.47429 Alpha virt. eigenvalues -- 2.54920 2.64658 2.66346 2.69227 2.71238 Alpha virt. eigenvalues -- 2.97503 3.91755 4.16396 4.23120 4.41834 Alpha virt. eigenvalues -- 4.59976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.193035 0.269513 -0.056622 -0.056739 0.270051 -0.034050 2 C 0.269513 4.840976 0.361563 -0.070727 -0.066707 0.378370 3 C -0.056622 0.361563 5.091207 0.379420 -0.070970 -0.028296 4 C -0.056739 -0.070727 0.379420 5.093580 0.360619 0.004358 5 C 0.270051 -0.066707 -0.070970 0.360619 4.840434 0.007426 6 H -0.034050 0.378370 -0.028296 0.004358 0.007426 0.585236 7 H -0.043813 0.361094 -0.055652 -0.002727 -0.003089 -0.048458 8 H 0.002372 -0.031135 0.374601 -0.031588 0.002767 -0.007847 9 H 0.002962 -0.026792 0.360605 -0.030237 0.004223 0.002788 10 H 0.002384 0.002868 -0.031237 0.374386 -0.030880 -0.000157 11 H 0.002900 0.004121 -0.030321 0.361187 -0.026926 -0.000147 12 H -0.043906 -0.003144 -0.002388 -0.055687 0.361462 -0.000457 13 H -0.034112 0.007441 0.004270 -0.028232 0.378345 -0.000252 7 8 9 10 11 12 1 O -0.043813 0.002372 0.002962 0.002384 0.002900 -0.043906 2 C 0.361094 -0.031135 -0.026792 0.002868 0.004121 -0.003144 3 C -0.055652 0.374601 0.360605 -0.031237 -0.030321 -0.002388 4 C -0.002727 -0.031588 -0.030237 0.374386 0.361187 -0.055687 5 C -0.003089 0.002767 0.004223 -0.030880 -0.026926 0.361462 6 H -0.048458 -0.007847 0.002788 -0.000157 -0.000147 -0.000457 7 H 0.661703 0.005249 -0.002979 0.000007 0.000638 0.009648 8 H 0.005249 0.572361 -0.034314 -0.009555 0.003900 0.000007 9 H -0.002979 -0.034314 0.578884 0.003839 -0.006522 0.000588 10 H 0.000007 -0.009555 0.003839 0.571932 -0.034395 0.005207 11 H 0.000638 0.003900 -0.006522 -0.034395 0.578675 -0.003200 12 H 0.009648 0.000007 0.000588 0.005207 -0.003200 0.661419 13 H -0.000459 -0.000154 -0.000147 -0.007852 0.002856 -0.048569 13 1 O -0.034112 2 C 0.007441 3 C 0.004270 4 C -0.028232 5 C 0.378345 6 H -0.000252 7 H -0.000459 8 H -0.000154 9 H -0.000147 10 H -0.007852 11 H 0.002856 12 H -0.048569 13 H 0.585369 Mulliken atomic charges: 1 1 O -0.473976 2 C -0.027441 3 C -0.296181 4 C -0.297613 5 C -0.026755 6 H 0.141487 7 H 0.118838 8 H 0.153336 9 H 0.147102 10 H 0.153453 11 H 0.147235 12 H 0.119019 13 H 0.141495 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.473976 2 C 0.232884 3 C 0.004257 4 C 0.003074 5 C 0.233760 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.683607 2 C 0.502616 3 C 0.051571 4 C 0.050630 5 C 0.502251 6 H -0.044987 7 H -0.100419 8 H -0.037398 9 H -0.028874 10 H -0.036954 11 H -0.029198 12 H -0.100360 13 H -0.045271 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.683607 2 C 0.357210 3 C -0.014700 4 C -0.015522 5 C 0.356620 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 374.6647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0025 Y= 1.6784 Z= 0.5668 Tot= 1.7715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8860 YY= -34.0775 ZZ= -31.0366 XY= -0.0127 XZ= 0.0066 YZ= -0.7737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4473 YY= -2.7442 ZZ= 0.2968 XY= -0.0127 XZ= 0.0066 YZ= -0.7737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0067 YYY= 0.4280 ZZZ= -1.2216 XYY= 0.0259 XXY= -3.3730 XXZ= -1.7509 XZZ= -0.0186 YZZ= -0.0882 YYZ= 0.7853 XYZ= 0.0147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.7444 YYYY= -214.5056 ZZZZ= -63.1398 XXXY= -0.0159 XXXZ= 0.0569 YYYX= -0.0219 YYYZ= 1.4271 ZZZX= -0.0217 ZZZY= 0.1141 XXYY= -68.7260 XXZZ= -45.4906 YYZZ= -43.5435 XXYZ= 2.2249 YYXZ= 0.0319 ZZXY= 0.0007 N-N= 1.900532129452D+02 E-N=-9.209998226549D+02 KE= 2.302875796128D+02 Exact polarizability: 47.931 -0.013 41.302 0.006 -0.556 40.336 Approx polarizability: 60.877 -0.018 54.699 0.014 1.435 57.697 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002797 -0.001346645 -0.000028369 2 6 0.000091036 0.000922772 -0.000088556 3 6 0.000282831 -0.000099538 0.000099066 4 6 -0.000284418 -0.000099728 0.000104194 5 6 -0.000087206 0.000925157 -0.000091643 6 1 0.000121209 0.000000762 -0.000065036 7 1 0.000026465 -0.000084823 0.000083126 8 1 -0.000047604 -0.000007930 0.000165847 9 1 -0.000115552 -0.000059717 -0.000180949 10 1 0.000055209 -0.000013731 0.000166537 11 1 0.000110140 -0.000056233 -0.000185074 12 1 -0.000029027 -0.000084099 0.000085238 13 1 -0.000120285 0.000003754 -0.000064381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346645 RMS 0.000319566 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0532129452 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 190.0532129452 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.448937857 A.U. after 8 cycles Convg = 0.7510D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 43.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13814 -10.22477 -10.22476 -10.18454 -10.18435 Alpha occ. eigenvalues -- -1.02865 -0.77226 -0.72968 -0.59466 -0.58712 Alpha occ. eigenvalues -- -0.49494 -0.48045 -0.44798 -0.41107 -0.39336 Alpha occ. eigenvalues -- -0.35023 -0.34601 -0.32513 -0.31255 -0.24766 Alpha virt. eigenvalues -- 0.08324 0.10373 0.13956 0.14510 0.15229 Alpha virt. eigenvalues -- 0.16008 0.17349 0.19293 0.19678 0.21675 Alpha virt. eigenvalues -- 0.24902 0.28955 0.32346 0.51622 0.54271 Alpha virt. eigenvalues -- 0.54375 0.57883 0.58488 0.58772 0.62914 Alpha virt. eigenvalues -- 0.64390 0.68858 0.70867 0.77288 0.80916 Alpha virt. eigenvalues -- 0.83190 0.86037 0.86466 0.86597 0.90451 Alpha virt. eigenvalues -- 0.91983 0.92918 0.95587 1.02124 1.03450 Alpha virt. eigenvalues -- 1.07120 1.26554 1.33262 1.33478 1.40347 Alpha virt. eigenvalues -- 1.43755 1.62599 1.64701 1.77575 1.81540 Alpha virt. eigenvalues -- 1.85512 1.86031 1.89436 1.94651 1.97354 Alpha virt. eigenvalues -- 2.05894 2.06785 2.11708 2.12038 2.20379 Alpha virt. eigenvalues -- 2.25126 2.29294 2.37556 2.43129 2.47377 Alpha virt. eigenvalues -- 2.54748 2.64697 2.66199 2.69321 2.71108 Alpha virt. eigenvalues -- 2.97607 3.91953 4.16200 4.23055 4.41800 Alpha virt. eigenvalues -- 4.59785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.181111 0.270988 -0.056323 -0.056474 0.271537 -0.033374 2 C 0.270988 4.837643 0.360929 -0.071514 -0.065972 0.380508 3 C -0.056323 0.360929 5.097277 0.379585 -0.071729 -0.028152 4 C -0.056474 -0.071514 0.379585 5.099735 0.359959 0.004262 5 C 0.271537 -0.065972 -0.071729 0.359959 4.837081 0.007412 6 H -0.033374 0.380508 -0.028152 0.004262 0.007412 0.574053 7 H -0.044086 0.358605 -0.057165 -0.002697 -0.003426 -0.048282 8 H 0.002341 -0.030169 0.374965 -0.031032 0.002637 -0.007713 9 H 0.003036 -0.027045 0.356735 -0.031113 0.004395 0.002816 10 H 0.002354 0.002742 -0.030689 0.374696 -0.029921 -0.000151 11 H 0.002973 0.004292 -0.031185 0.357315 -0.027176 -0.000149 12 H -0.044176 -0.003482 -0.002353 -0.057194 0.359006 -0.000460 13 H -0.033436 0.007428 0.004172 -0.028093 0.380484 -0.000242 7 8 9 10 11 12 1 O -0.044086 0.002341 0.003036 0.002354 0.002973 -0.044176 2 C 0.358605 -0.030169 -0.027045 0.002742 0.004292 -0.003482 3 C -0.057165 0.374965 0.356735 -0.030689 -0.031185 -0.002353 4 C -0.002697 -0.031032 -0.031113 0.374696 0.357315 -0.057194 5 C -0.003426 0.002637 0.004395 -0.029921 -0.027176 0.359006 6 H -0.048282 -0.007713 0.002816 -0.000151 -0.000149 -0.000460 7 H 0.672111 0.005282 -0.003000 0.000007 0.000668 0.009942 8 H 0.005282 0.566827 -0.035152 -0.009453 0.003991 0.000008 9 H -0.003000 -0.035152 0.596836 0.003932 -0.006808 0.000616 10 H 0.000007 -0.009453 0.003932 0.566740 -0.035266 0.005243 11 H 0.000668 0.003991 -0.006808 -0.035266 0.596712 -0.003229 12 H 0.009942 0.000008 0.000616 0.005243 -0.003229 0.671693 13 H -0.000462 -0.000147 -0.000149 -0.007721 0.002885 -0.048383 13 1 O -0.033436 2 C 0.007428 3 C 0.004172 4 C -0.028093 5 C 0.380484 6 H -0.000242 7 H -0.000462 8 H -0.000147 9 H -0.000149 10 H -0.007721 11 H 0.002885 12 H -0.048383 13 H 0.574174 Mulliken atomic charges: 1 1 O -0.466470 2 C -0.024955 3 C -0.296066 4 C -0.297434 5 C -0.024286 6 H 0.149471 7 H 0.112502 8 H 0.157614 9 H 0.134900 10 H 0.157487 11 H 0.134977 12 H 0.112770 13 H 0.149489 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.466470 2 C 0.237018 3 C -0.003552 4 C -0.004969 5 C 0.237973 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.675096 2 C 0.502569 3 C 0.052675 4 C 0.051769 5 C 0.502208 6 H -0.038023 7 H -0.105250 8 H -0.034905 9 H -0.038742 10 H -0.034676 11 H -0.039114 12 H -0.105117 13 H -0.038298 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.675096 2 C 0.359296 3 C -0.020972 4 C -0.022021 5 C 0.358793 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 374.7558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0025 Y= 1.4823 Z= 0.3753 Tot= 1.5290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8354 YY= -34.1803 ZZ= -31.1070 XY= -0.0132 XZ= 0.0066 YZ= -0.8374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5388 YY= -2.8060 ZZ= 0.2672 XY= -0.0132 XZ= 0.0066 YZ= -0.8374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0078 YYY= -0.3987 ZZZ= -1.6578 XYY= 0.0257 XXY= -3.7820 XXZ= -2.1660 XZZ= -0.0174 YZZ= -0.1919 YYZ= 0.4273 XYZ= 0.0141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.0717 YYYY= -215.3635 ZZZZ= -63.4614 XXXY= -0.0231 XXXZ= 0.0586 YYYX= -0.0270 YYYZ= 1.0493 ZZZX= -0.0226 ZZZY= -0.0175 XXYY= -68.8669 XXZZ= -45.6057 YYZZ= -43.7316 XXYZ= 2.1365 YYXZ= 0.0322 ZZXY= 0.0053 N-N= 1.900532129452D+02 E-N=-9.209682964745D+02 KE= 2.302862999182D+02 Exact polarizability: 47.930 -0.012 41.407 0.006 -0.490 40.449 Approx polarizability: 60.910 -0.016 54.881 0.014 1.577 57.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002719 0.000217664 0.000836974 2 6 -0.000145079 0.000042913 -0.000857246 3 6 0.000110736 -0.000129811 -0.000262107 4 6 -0.000115553 -0.000126185 -0.000257567 5 6 0.000147508 0.000050650 -0.000857077 6 1 -0.000100665 0.000038736 0.000024721 7 1 0.000041693 -0.000083151 0.000395908 8 1 -0.000082321 -0.000103622 0.000193785 9 1 0.000074201 0.000121407 0.000085420 10 1 0.000085648 -0.000108567 0.000184610 11 1 -0.000074424 0.000123531 0.000090875 12 1 -0.000046228 -0.000083270 0.000392804 13 1 0.000101763 0.000039703 0.000028902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857246 RMS 0.000276269 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.0532129452 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 190.0532129452 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.449784405 A.U. after 8 cycles Convg = 0.7032D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 43.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13767 -10.22360 -10.22358 -10.18453 -10.18434 Alpha occ. eigenvalues -- -1.02823 -0.77205 -0.72898 -0.59346 -0.58693 Alpha occ. eigenvalues -- -0.49522 -0.47938 -0.44649 -0.41098 -0.39296 Alpha occ. eigenvalues -- -0.35025 -0.34531 -0.32507 -0.31247 -0.24678 Alpha virt. eigenvalues -- 0.08335 0.10412 0.14202 0.14710 0.15362 Alpha virt. eigenvalues -- 0.15943 0.17416 0.19410 0.19770 0.21724 Alpha virt. eigenvalues -- 0.24922 0.28991 0.32414 0.51648 0.54316 Alpha virt. eigenvalues -- 0.54461 0.57946 0.58602 0.58766 0.62996 Alpha virt. eigenvalues -- 0.64410 0.68829 0.70905 0.77441 0.81051 Alpha virt. eigenvalues -- 0.83276 0.85914 0.86478 0.86763 0.90570 Alpha virt. eigenvalues -- 0.92048 0.92959 0.95591 1.02136 1.03415 Alpha virt. eigenvalues -- 1.07082 1.26571 1.33327 1.33540 1.40390 Alpha virt. eigenvalues -- 1.43729 1.62600 1.64697 1.77623 1.81521 Alpha virt. eigenvalues -- 1.85597 1.86078 1.89520 1.94660 1.97390 Alpha virt. eigenvalues -- 2.05971 2.06807 2.11812 2.12119 2.20420 Alpha virt. eigenvalues -- 2.25176 2.29343 2.37581 2.43182 2.47435 Alpha virt. eigenvalues -- 2.54756 2.64744 2.66234 2.69360 2.71142 Alpha virt. eigenvalues -- 2.97640 3.91939 4.16216 4.23145 4.41882 Alpha virt. eigenvalues -- 4.59818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.190058 0.269558 -0.056658 -0.056791 0.270102 -0.034258 2 C 0.269558 4.836166 0.360115 -0.071628 -0.064706 0.378169 3 C -0.056658 0.360115 5.098352 0.378856 -0.071866 -0.029263 4 C -0.056791 -0.071628 0.378856 5.100730 0.359169 0.004476 5 C 0.270102 -0.064706 -0.071866 0.359169 4.835668 0.007352 6 H -0.034258 0.378169 -0.029263 0.004476 0.007352 0.586643 7 H -0.043045 0.365296 -0.055369 -0.002772 -0.002773 -0.047215 8 H 0.002460 -0.031315 0.371371 -0.032265 0.002831 -0.008001 9 H 0.002950 -0.025711 0.359823 -0.029878 0.004163 0.002787 10 H 0.002470 0.002933 -0.031908 0.371137 -0.031060 -0.000162 11 H 0.002885 0.004061 -0.029942 0.360465 -0.025848 -0.000148 12 H -0.043134 -0.002828 -0.002433 -0.055406 0.365650 -0.000448 13 H -0.034331 0.007369 0.004390 -0.029203 0.378094 -0.000255 7 8 9 10 11 12 1 O -0.043045 0.002460 0.002950 0.002470 0.002885 -0.043134 2 C 0.365296 -0.031315 -0.025711 0.002933 0.004061 -0.002828 3 C -0.055369 0.371371 0.359823 -0.031908 -0.029942 -0.002433 4 C -0.002772 -0.032265 -0.029878 0.371137 0.360465 -0.055406 5 C -0.002773 0.002831 0.004163 -0.031060 -0.025848 0.365650 6 H -0.047215 -0.008001 0.002787 -0.000162 -0.000148 -0.000448 7 H 0.644102 0.005274 -0.002888 0.000008 0.000637 0.009273 8 H 0.005274 0.589525 -0.035518 -0.010002 0.004027 0.000008 9 H -0.002888 -0.035518 0.579137 0.003968 -0.006510 0.000588 10 H 0.000008 -0.010002 0.003968 0.589164 -0.035587 0.005234 11 H 0.000637 0.004027 -0.006510 -0.035587 0.578658 -0.003104 12 H 0.009273 0.000008 0.000588 0.005234 -0.003104 0.643841 13 H -0.000450 -0.000159 -0.000148 -0.008011 0.002856 -0.047350 13 1 O -0.034331 2 C 0.007369 3 C 0.004390 4 C -0.029203 5 C 0.378094 6 H -0.000255 7 H -0.000450 8 H -0.000159 9 H -0.000148 10 H -0.008011 11 H 0.002856 12 H -0.047350 13 H 0.587044 Mulliken atomic charges: 1 1 O -0.472266 2 C -0.027478 3 C -0.295467 4 C -0.296891 5 C -0.026775 6 H 0.140325 7 H 0.129922 8 H 0.141763 9 H 0.147235 10 H 0.141816 11 H 0.147551 12 H 0.130109 13 H 0.140155 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.472266 2 C 0.242769 3 C -0.006469 4 C -0.007524 5 C 0.243489 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.680159 2 C 0.499969 3 C 0.053352 4 C 0.052339 5 C 0.499696 6 H -0.044910 7 H -0.090556 8 H -0.047154 9 H -0.029891 10 H -0.046757 11 H -0.030058 12 H -0.090513 13 H -0.045359 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.680159 2 C 0.364503 3 C -0.023692 4 C -0.024476 5 C 0.363824 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 374.7136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0026 Y= 1.4772 Z= 0.7631 Tot= 1.6626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8801 YY= -34.1873 ZZ= -30.9984 XY= -0.0130 XZ= 0.0060 YZ= -0.7331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4751 YY= -2.8320 ZZ= 0.3568 XY= -0.0130 XZ= 0.0060 YZ= -0.7331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0055 YYY= -0.3172 ZZZ= -0.6802 XYY= 0.0271 XXY= -3.7402 XXZ= -1.3606 XZZ= -0.0197 YZZ= -0.3841 YYZ= 1.1040 XYZ= 0.0142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.7062 YYYY= -215.2535 ZZZZ= -62.8962 XXXY= -0.0173 XXXZ= 0.0506 YYYX= -0.0204 YYYZ= 1.6812 ZZZX= -0.0191 ZZZY= 0.1776 XXYY= -68.8818 XXZZ= -45.3913 YYZZ= -43.6930 XXYZ= 2.2542 YYXZ= 0.0282 ZZXY= -0.0014 N-N= 1.900532129452D+02 E-N=-9.209909651993D+02 KE= 2.302878633656D+02 Exact polarizability: 47.938 -0.013 41.355 0.007 -0.572 40.306 Approx polarizability: 60.885 -0.018 54.788 0.016 1.410 57.638 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003064 -0.000325767 -0.000820836 2 6 0.000120304 0.000144162 0.000844413 3 6 0.000075594 -0.000000141 0.000265304 4 6 -0.000076005 -0.000004058 0.000269776 5 6 -0.000116748 0.000143653 0.000837508 6 1 0.000135354 -0.000032908 0.000008512 7 1 0.000005346 0.000059528 -0.000435189 8 1 0.000084264 0.000096357 -0.000179399 9 1 -0.000096652 -0.000106096 -0.000090645 10 1 -0.000083274 0.000097858 -0.000174229 11 1 0.000095972 -0.000104352 -0.000099402 12 1 -0.000001655 0.000063177 -0.000430532 13 1 -0.000139438 -0.000031413 0.000004718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844413 RMS 0.000277120 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.8742530555D-04 Isotropic polarizability= 43.23 Bohr**3. 1 2 3 1 0.479345D+02 2 -0.125099D-01 0.413812D+02 3 0.637342D-02 -0.530879D+00 0.403764D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.5654556740D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 6 D= 2.0357663622D-04 Max difference in off-diagonal hyperpolarizabilities= 4.2831803044D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.227698D+00 K= 2 block: 1 2 1 0.188444D+01 2 0.393741D+00 0.429679D+02 K= 3 block: 1 2 3 1 -0.224412D+01 2 0.453919D+00 0.135289D+02 3 -0.398358D+00 0.218180D+02 0.379366D+02 Full mass-weighted force constant matrix: Low frequencies --- -15.8929 -11.9810 -0.0013 -0.0010 0.0010 15.3246 Low frequencies --- 26.3015 279.1927 646.1883 Diagonal vibrational polarizability: 5.3071094 2.9979971 2.5706279 Diagonal vibrational hyperpolarizability: -1.0387700 -1.8109288 -4.8215342 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 25.4582 279.1910 646.1883 Red. masses -- 1.5929 2.0875 2.4044 Frc consts -- 0.0006 0.0959 0.5915 IR Inten -- 0.0646 7.5021 4.6043 Raman Activ -- 0.0228 0.1310 0.9681 Depolar (P) -- 0.7462 0.7499 0.7168 Depolar (U) -- 0.8547 0.8571 0.8350 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.00 0.00 -0.07 0.19 0.02 0.22 -0.01 2 6 -0.02 0.02 0.09 0.07 0.01 -0.12 0.14 -0.04 0.05 3 6 0.01 -0.02 -0.13 0.00 0.02 0.03 -0.01 -0.13 0.03 4 6 0.01 0.02 0.13 0.00 0.02 0.02 -0.06 -0.07 0.01 5 6 -0.02 -0.02 -0.09 -0.07 0.01 -0.12 -0.09 0.02 0.03 6 1 0.06 -0.05 0.24 -0.09 0.08 -0.41 -0.02 0.04 -0.24 7 1 -0.17 0.14 0.14 0.44 -0.02 -0.19 0.38 -0.27 -0.03 8 1 -0.16 -0.25 -0.28 0.00 0.17 0.08 -0.17 -0.43 -0.15 9 1 0.17 0.14 -0.35 -0.03 -0.07 0.11 0.08 0.16 -0.26 10 1 -0.15 0.26 0.29 0.01 0.16 0.07 0.10 -0.26 -0.13 11 1 0.17 -0.14 0.35 0.02 -0.06 0.10 -0.12 0.15 -0.19 12 1 -0.18 -0.13 -0.14 -0.44 -0.01 -0.19 -0.25 -0.12 -0.03 13 1 0.06 0.05 -0.25 0.09 0.08 -0.40 0.04 -0.01 -0.15 4 5 6 A A A Frequencies -- 653.6463 806.9262 875.9754 Red. masses -- 2.6522 1.4737 1.5344 Frc consts -- 0.6677 0.5654 0.6937 IR Inten -- 0.3123 5.2556 4.0245 Raman Activ -- 3.2922 0.2708 1.5316 Depolar (P) -- 0.7495 0.5429 0.7500 Depolar (U) -- 0.8568 0.7037 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.06 0.00 0.00 0.12 0.03 -0.07 0.00 0.00 2 6 -0.06 0.12 -0.04 0.04 -0.02 0.00 -0.03 0.06 0.05 3 6 0.15 0.11 -0.04 0.03 -0.06 -0.06 0.06 0.08 0.07 4 6 0.13 -0.17 0.05 -0.04 -0.06 -0.07 0.06 -0.08 -0.06 5 6 -0.12 -0.12 0.06 -0.04 -0.02 0.00 -0.03 -0.05 -0.05 6 1 -0.05 -0.11 0.12 0.01 -0.20 0.07 -0.17 0.20 -0.25 7 1 -0.20 0.26 0.01 -0.02 0.09 0.04 0.21 -0.22 -0.05 8 1 0.13 0.27 0.01 0.32 0.25 0.16 0.01 -0.28 -0.08 9 1 0.09 0.01 0.08 -0.32 -0.22 0.26 0.08 0.37 -0.18 10 1 0.18 -0.45 -0.08 -0.32 0.27 0.18 0.03 0.27 0.08 11 1 0.05 0.07 -0.18 0.32 -0.24 0.26 0.07 -0.36 0.17 12 1 -0.37 -0.36 -0.03 0.04 0.10 0.04 0.21 0.22 0.05 13 1 -0.03 0.11 -0.21 -0.02 -0.21 0.09 -0.18 -0.19 0.24 7 8 9 A A A Frequencies -- 909.6850 940.0054 952.2287 Red. masses -- 3.2413 2.3366 2.0711 Frc consts -- 1.5804 1.2165 1.1064 IR Inten -- 4.9213 1.6889 18.0822 Raman Activ -- 16.2169 1.6828 4.5518 Depolar (P) -- 0.0729 0.7491 0.1974 Depolar (U) -- 0.1358 0.8566 0.3297 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.07 0.00 0.00 0.00 0.12 0.10 2 6 0.07 -0.14 0.01 -0.10 0.15 -0.03 -0.13 0.00 -0.10 3 6 0.21 0.17 0.00 0.02 -0.16 0.02 0.05 -0.05 0.04 4 6 -0.21 0.18 0.00 0.02 0.15 -0.02 -0.04 -0.06 0.04 5 6 -0.08 -0.15 0.01 -0.10 -0.14 0.03 0.13 0.01 -0.10 6 1 0.00 -0.42 0.05 -0.04 0.40 -0.09 -0.13 -0.22 0.03 7 1 0.01 -0.14 0.02 0.02 0.11 -0.06 -0.21 0.18 -0.03 8 1 0.15 0.10 -0.06 0.17 -0.24 0.05 -0.24 -0.01 -0.06 9 1 0.36 0.16 -0.06 0.23 -0.34 0.05 0.43 -0.25 -0.02 10 1 -0.16 0.11 -0.06 0.18 0.24 -0.05 0.23 -0.02 -0.06 11 1 -0.35 0.16 -0.05 0.22 0.32 -0.05 -0.44 -0.26 -0.02 12 1 0.00 -0.14 0.02 0.03 -0.10 0.06 0.22 0.19 -0.03 13 1 0.00 -0.43 0.05 -0.04 -0.40 0.09 0.13 -0.21 0.04 10 11 12 A A A Frequencies -- 971.8402 1056.7900 1118.6755 Red. masses -- 2.5220 1.8367 7.3535 Frc consts -- 1.4034 1.2086 5.4219 IR Inten -- 18.0446 5.1433 86.9990 Raman Activ -- 4.5584 5.0042 0.1933 Depolar (P) -- 0.5718 0.7457 0.7499 Depolar (U) -- 0.7276 0.8543 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.10 -0.04 0.00 -0.04 -0.02 0.41 0.00 0.00 2 6 0.17 0.12 -0.03 -0.08 0.08 0.03 -0.30 -0.22 -0.12 3 6 0.09 -0.08 0.03 0.14 -0.04 -0.01 0.04 0.13 0.06 4 6 -0.09 -0.09 0.03 -0.14 -0.04 -0.01 0.04 -0.13 -0.06 5 6 -0.17 0.12 -0.03 0.08 0.08 0.03 -0.30 0.22 0.12 6 1 0.33 0.02 0.27 -0.09 0.35 -0.15 -0.07 0.13 -0.02 7 1 -0.10 0.35 0.05 0.09 -0.13 -0.04 -0.19 -0.21 -0.10 8 1 -0.20 0.10 -0.02 0.45 -0.22 0.04 -0.20 0.00 -0.09 9 1 0.21 -0.13 0.01 0.13 -0.12 0.06 0.21 0.19 -0.08 10 1 0.20 0.10 -0.02 -0.45 -0.21 0.05 -0.18 0.00 0.09 11 1 -0.23 -0.14 0.01 -0.12 -0.12 0.06 0.21 -0.18 0.07 12 1 0.10 0.34 0.06 -0.09 -0.13 -0.04 -0.18 0.21 0.10 13 1 -0.33 0.02 0.27 0.10 0.35 -0.14 -0.07 -0.14 0.02 13 14 15 A A A Frequencies -- 1162.7056 1231.3154 1239.9136 Red. masses -- 1.7751 1.3568 1.1459 Frc consts -- 1.4139 1.2120 1.0380 IR Inten -- 2.5996 6.1627 6.0614 Raman Activ -- 0.6329 9.2552 9.6438 Depolar (P) -- 0.7500 0.6838 0.7499 Depolar (U) -- 0.8571 0.8122 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.00 0.00 0.00 -0.01 0.03 -0.04 0.00 0.00 2 6 -0.05 -0.02 0.12 -0.02 0.03 -0.08 0.01 -0.02 0.00 3 6 0.01 0.01 -0.13 0.06 -0.03 0.06 0.00 0.02 -0.07 4 6 0.01 -0.01 0.13 -0.06 -0.03 0.06 0.01 -0.02 0.06 5 6 -0.05 0.02 -0.12 0.02 0.03 -0.08 0.01 0.02 0.00 6 1 -0.28 0.03 -0.26 -0.02 -0.18 0.05 0.25 0.46 0.07 7 1 0.39 -0.03 0.05 -0.20 0.01 -0.05 -0.21 -0.36 -0.04 8 1 0.17 0.25 0.02 0.09 -0.21 0.01 0.16 0.06 0.01 9 1 -0.16 -0.18 0.12 -0.41 0.45 -0.07 -0.09 -0.03 0.03 10 1 0.17 -0.26 -0.03 -0.06 -0.19 0.00 0.16 -0.06 -0.01 11 1 -0.15 0.19 -0.11 0.39 0.43 -0.07 -0.11 0.01 -0.02 12 1 0.39 0.03 -0.04 0.18 0.03 -0.05 -0.22 0.36 0.04 13 1 -0.28 -0.03 0.25 0.03 -0.20 0.05 0.25 -0.45 -0.08 16 17 18 A A A Frequencies -- 1275.1803 1282.0429 1325.8111 Red. masses -- 1.1417 1.3700 1.1850 Frc consts -- 1.0938 1.3267 1.2273 IR Inten -- 4.9089 4.1178 0.9292 Raman Activ -- 11.5218 6.9983 15.1641 Depolar (P) -- 0.7499 0.7494 0.7462 Depolar (U) -- 0.8571 0.8568 0.8547 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.01 0.01 0.04 0.07 0.00 0.02 0.04 2 6 -0.02 0.01 -0.03 0.04 -0.03 -0.07 -0.02 -0.01 0.01 3 6 0.02 -0.04 -0.03 -0.05 0.02 0.00 0.06 -0.02 -0.03 4 6 0.01 0.04 0.03 0.05 0.04 0.01 -0.07 -0.03 -0.03 5 6 -0.01 -0.01 0.05 -0.05 -0.04 -0.06 0.02 -0.02 0.01 6 1 -0.08 -0.16 -0.02 0.33 0.23 0.19 0.11 0.28 0.03 7 1 -0.02 0.08 -0.02 -0.28 -0.18 -0.05 -0.16 -0.36 -0.04 8 1 0.28 -0.16 0.03 0.32 -0.26 0.04 -0.30 0.33 -0.05 9 1 -0.49 0.28 -0.02 0.05 -0.03 -0.01 -0.10 0.07 -0.01 10 1 0.36 0.24 -0.04 -0.23 -0.21 0.03 0.34 0.35 -0.05 11 1 -0.48 -0.28 0.03 -0.20 -0.12 0.00 0.16 0.10 -0.02 12 1 -0.09 -0.05 0.03 0.26 -0.21 -0.04 0.15 -0.34 -0.04 13 1 0.01 0.11 -0.03 -0.34 0.27 0.18 -0.11 0.30 0.03 19 20 21 A A A Frequencies -- 1330.6384 1376.5586 1419.3136 Red. masses -- 1.3419 1.2655 1.3394 Frc consts -- 1.3999 1.4129 1.5897 IR Inten -- 0.6045 2.5431 10.1965 Raman Activ -- 2.5356 3.5218 3.4717 Depolar (P) -- 0.7500 0.7500 0.7299 Depolar (U) -- 0.8571 0.8571 0.8438 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.00 -0.04 0.00 0.00 0.00 -0.03 0.01 2 6 -0.02 -0.03 0.01 0.00 -0.08 -0.01 0.03 0.11 0.01 3 6 0.08 -0.08 0.02 -0.03 0.06 0.00 -0.04 0.00 -0.02 4 6 0.08 0.08 -0.02 -0.03 -0.05 0.00 0.04 0.00 -0.02 5 6 -0.02 0.03 -0.01 0.00 0.08 0.01 -0.03 0.11 0.01 6 1 0.10 0.30 0.00 0.16 0.25 0.03 -0.15 -0.38 0.01 7 1 0.09 0.21 0.04 0.20 0.49 0.07 -0.14 -0.51 -0.08 8 1 -0.42 0.29 -0.04 0.26 -0.20 0.02 0.00 -0.01 0.00 9 1 -0.26 0.21 -0.03 0.09 -0.02 0.00 0.08 -0.14 0.03 10 1 -0.38 -0.25 0.03 0.25 0.19 -0.02 -0.01 -0.02 0.00 11 1 -0.24 -0.20 0.03 0.09 0.02 0.00 -0.08 -0.13 0.03 12 1 0.11 -0.25 -0.04 0.20 -0.49 -0.08 0.14 -0.51 -0.08 13 1 0.08 -0.26 0.00 0.16 -0.26 -0.04 0.15 -0.38 0.01 22 23 24 A A A Frequencies -- 1517.3463 1534.5206 1537.2330 Red. masses -- 1.0812 1.0941 1.0842 Frc consts -- 1.4666 1.5180 1.5096 IR Inten -- 0.4133 2.2853 0.6667 Raman Activ -- 19.2277 5.1218 10.2486 Depolar (P) -- 0.7500 0.7487 0.7500 Depolar (U) -- 0.8571 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.05 -0.03 0.02 3 6 -0.04 -0.04 0.01 -0.03 -0.04 0.01 0.01 0.01 0.00 4 6 -0.04 0.04 -0.01 0.03 -0.05 0.01 0.01 -0.01 0.00 5 6 0.00 0.01 0.00 -0.03 0.00 0.01 0.05 0.03 -0.02 6 1 -0.05 0.02 -0.09 -0.12 0.03 -0.21 -0.21 0.11 -0.43 7 1 -0.09 0.04 0.03 -0.23 0.05 0.06 -0.45 0.17 0.12 8 1 0.25 0.34 0.25 0.22 0.30 0.22 -0.05 -0.08 -0.05 9 1 0.23 0.25 -0.36 0.21 0.21 -0.31 -0.04 -0.06 0.08 10 1 0.24 -0.34 -0.25 -0.22 0.30 0.23 -0.05 0.08 0.05 11 1 0.23 -0.25 0.34 -0.22 0.22 -0.31 -0.04 0.06 -0.07 12 1 -0.09 -0.04 -0.03 0.23 0.05 0.06 -0.44 -0.16 -0.12 13 1 -0.05 -0.02 0.09 0.12 0.03 -0.21 -0.21 -0.11 0.42 25 26 27 A A A Frequencies -- 1556.5039 2978.4559 2985.7868 Red. masses -- 1.1090 1.0726 1.0741 Frc consts -- 1.5829 5.6065 5.6415 IR Inten -- 0.9198 43.5527 112.5184 Raman Activ -- 14.1586 19.9118 152.4644 Depolar (P) -- 0.6094 0.7268 0.1937 Depolar (U) -- 0.7573 0.8418 0.3245 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.02 -0.02 -0.01 0.02 -0.05 -0.01 0.01 -0.05 3 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.06 0.02 -0.02 -0.01 -0.02 0.05 0.02 0.02 -0.05 6 1 0.18 -0.09 0.38 0.09 -0.03 -0.08 0.07 -0.02 -0.06 7 1 0.41 -0.11 -0.11 0.10 -0.14 0.71 0.10 -0.12 0.63 8 1 0.11 0.17 0.12 0.01 0.01 -0.03 0.01 0.01 -0.02 9 1 0.10 0.13 -0.18 -0.02 -0.02 -0.03 -0.02 -0.02 -0.04 10 1 -0.11 0.17 0.13 0.01 -0.01 0.02 -0.01 0.01 -0.02 11 1 -0.10 0.14 -0.18 -0.02 0.02 0.02 0.02 -0.03 -0.04 12 1 -0.41 -0.11 -0.11 0.10 0.13 -0.63 -0.12 -0.14 0.71 13 1 -0.18 -0.09 0.38 0.08 0.03 0.07 -0.08 -0.02 -0.07 28 29 30 A A A Frequencies -- 3072.3402 3082.5965 3104.9328 Red. masses -- 1.0597 1.0615 1.1019 Frc consts -- 5.8934 5.9429 6.2590 IR Inten -- 22.9282 37.8598 21.2890 Raman Activ -- 32.1836 120.7167 8.1560 Depolar (P) -- 0.7496 0.0686 0.7499 Depolar (U) -- 0.8569 0.1284 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.02 3 6 0.03 0.04 -0.01 0.03 0.04 -0.01 0.00 -0.01 -0.06 4 6 0.03 -0.04 0.01 -0.03 0.04 -0.01 0.00 0.01 0.06 5 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.02 6 1 0.05 -0.02 -0.03 0.09 -0.03 -0.06 0.27 -0.11 -0.18 7 1 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 8 1 -0.18 -0.16 0.48 -0.17 -0.15 0.46 -0.13 -0.12 0.33 9 1 -0.17 -0.27 -0.35 -0.17 -0.26 -0.34 0.18 0.28 0.34 10 1 -0.18 0.17 -0.46 0.17 -0.16 0.45 -0.14 0.13 -0.34 11 1 -0.16 0.26 0.34 0.18 -0.27 -0.36 0.18 -0.27 -0.34 12 1 0.00 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 0.01 13 1 0.04 0.01 0.03 -0.09 -0.03 -0.06 0.29 0.11 0.20 31 32 33 A A A Frequencies -- 3116.3023 3119.2018 3131.7580 Red. masses -- 1.0939 1.0970 1.1059 Frc consts -- 6.2590 6.2885 6.3904 IR Inten -- 1.7627 33.0154 76.6347 Raman Activ -- 164.8654 122.1721 51.3994 Depolar (P) -- 0.2239 0.7490 0.4998 Depolar (U) -- 0.3659 0.8565 0.6665 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.02 0.03 -0.04 0.01 0.04 -0.02 0.01 0.02 3 6 -0.01 -0.01 -0.03 0.00 0.00 0.03 0.00 0.01 0.06 4 6 0.01 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.01 0.06 5 6 0.04 0.02 0.03 -0.04 -0.01 -0.04 0.02 0.01 0.02 6 1 0.48 -0.19 -0.32 0.49 -0.19 -0.33 0.23 -0.09 -0.16 7 1 -0.01 0.01 -0.04 -0.02 0.03 -0.10 -0.02 0.02 -0.08 8 1 -0.05 -0.05 0.13 0.09 0.09 -0.23 0.16 0.15 -0.41 9 1 0.12 0.18 0.22 -0.09 -0.13 -0.16 -0.17 -0.25 -0.30 10 1 0.04 -0.04 0.10 0.10 -0.09 0.24 -0.17 0.16 -0.41 11 1 -0.10 0.16 0.20 -0.09 0.14 0.17 0.16 -0.25 -0.31 12 1 0.01 0.02 -0.05 -0.02 -0.03 0.10 0.02 0.02 -0.08 13 1 -0.50 -0.19 -0.35 0.45 0.18 0.31 -0.23 -0.09 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 72.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 253.45785 261.96180 454.53300 X 0.00401 0.99999 -0.00006 Y 0.99973 -0.00401 -0.02278 Z 0.02278 -0.00003 0.99974 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34173 0.33064 0.19056 Rotational constants (GHZ): 7.12048 6.88933 3.97054 Zero-point vibrational energy 308738.6 (Joules/Mol) 73.79030 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.63 401.69 929.72 940.45 1160.99 (Kelvin) 1260.33 1308.83 1352.46 1370.04 1398.26 1520.48 1609.52 1672.87 1771.59 1783.96 1834.70 1844.57 1907.54 1914.49 1980.56 2042.07 2183.12 2207.83 2211.73 2239.46 4285.33 4295.88 4420.41 4435.16 4467.30 4483.66 4487.83 4505.90 Zero-point correction= 0.117592 (Hartree/Particle) Thermal correction to Energy= 0.122525 Thermal correction to Enthalpy= 0.123469 Thermal correction to Gibbs Free Energy= 0.088615 Sum of electronic and zero-point Energies= -232.331697 Sum of electronic and thermal Energies= -232.326764 Sum of electronic and thermal Enthalpies= -232.325820 Sum of electronic and thermal Free Energies= -232.360674 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.886 16.710 73.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.741 Rotational 0.889 2.981 24.915 Vibrational 75.108 10.748 9.700 Vibration 1 0.593 1.985 6.155 Vibration 2 0.680 1.712 1.539 Q Log10(Q) Ln(Q) Total Bot 0.173792D-40 -40.759971 -93.853303 Total V=0 0.213125D+14 13.328634 30.690313 Vib (Bot) 0.116239D-52 -52.934646 -121.886528 Vib (Bot) 1 0.813468D+01 0.910340 2.096136 Vib (Bot) 2 0.688933D+00 -0.161823 -0.372612 Vib (V=0) 0.142547D+02 1.153958 2.657088 Vib (V=0) 1 0.865003D+01 0.937018 2.157563 Vib (V=0) 2 0.135125D+01 0.130736 0.301031 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240422D+08 7.380974 16.995321 Rotational 0.621872D+05 4.793701 11.037904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000047280 0.000005281 -0.000030212 2 6 0.000080577 0.000010907 0.000044858 3 6 -0.000102311 -0.000025922 0.000043788 4 6 0.000002295 0.000017440 -0.000115204 5 6 0.000072814 0.000003559 0.000063643 6 1 -0.000008605 0.000016509 0.000017211 7 1 -0.000014270 -0.000036947 0.000008129 8 1 -0.000007179 0.000016257 -0.000002415 9 1 0.000013090 -0.000004691 -0.000008396 10 1 -0.000010797 0.000012943 0.000000204 11 1 0.000001139 -0.000011431 0.000013363 12 1 0.000010672 -0.000027243 -0.000026471 13 1 0.000009854 0.000023337 -0.000008498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115204 RMS 0.000037049 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000047( 1) 0.000005( 14) -0.000030( 27) 2 C 0.000081( 2) 0.000011( 15) 0.000045( 28) 3 C -0.000102( 3) -0.000026( 16) 0.000044( 29) 4 C 0.000002( 4) 0.000017( 17) -0.000115( 30) 5 C 0.000073( 5) 0.000004( 18) 0.000064( 31) 6 H -0.000009( 6) 0.000017( 19) 0.000017( 32) 7 H -0.000014( 7) -0.000037( 20) 0.000008( 33) 8 H -0.000007( 8) 0.000016( 21) -0.000002( 34) 9 H 0.000013( 9) -0.000005( 22) -0.000008( 35) 10 H -0.000011( 10) 0.000013( 23) 0.000000( 36) 11 H 0.000001( 11) -0.000011( 24) 0.000013( 37) 12 H 0.000011( 12) -0.000027( 25) -0.000026( 38) 13 H 0.000010( 13) 0.000023( 26) -0.000008( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000115204 RMS 0.000037049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00004 0.00741 0.02727 0.03043 0.04063 Eigenvalues --- 0.05162 0.05388 0.05992 0.06160 0.06591 Eigenvalues --- 0.07747 0.09247 0.09375 0.12199 0.12313 Eigenvalues --- 0.15543 0.17555 0.17717 0.19658 0.20786 Eigenvalues --- 0.24871 0.33171 0.41871 0.56882 0.57526 Eigenvalues --- 0.68144 0.69782 0.77547 0.77618 0.79538 Eigenvalues --- 0.80179 0.91435 0.93740 Angle between quadratic step and forces= 88.40 degrees. Linear search not attempted -- first point. TrRot= 0.000145 0.000132 -0.000284 0.000000 -0.000083 0.000000 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.76497 -0.00005 0.00000 0.00080 0.00105 -1.76391 Y1 -0.73998 0.00001 0.00000 0.00100 0.00113 -0.73885 Z1 -1.35173 -0.00003 0.00000 -0.00176 -0.00219 -1.35392 X2 -1.94581 0.00008 0.00000 -0.00035 -0.00032 -1.94613 Y2 -0.20278 0.00001 0.00000 -0.00397 -0.00384 -0.20662 Z2 1.27606 0.00004 0.00000 -0.00055 -0.00100 1.27507 X3 0.79568 -0.00010 0.00000 -0.00045 -0.00050 0.79518 Y3 -0.22656 -0.00003 0.00000 0.00495 0.00508 -0.22147 Z3 2.27497 0.00004 0.00000 0.00070 0.00048 2.27546 X4 2.39014 0.00000 0.00000 0.00058 0.00073 2.39087 Y4 0.36955 0.00002 0.00000 -0.00476 -0.00463 0.36492 Z4 -0.11821 -0.00012 0.00000 -0.00144 -0.00152 -0.11973 X5 0.37833 0.00007 0.00000 0.00033 0.00066 0.37899 Y5 0.63279 0.00000 0.00000 0.00370 0.00383 0.63662 Z5 -2.21781 0.00006 0.00000 0.00120 0.00095 -2.21686 X6 -3.16784 -0.00001 0.00000 0.00490 0.00487 -3.16297 Y6 -1.63362 0.00002 0.00000 -0.00979 -0.00966 -1.64328 Z6 2.13010 0.00002 0.00000 -0.00271 -0.00326 2.12684 X7 -2.81737 -0.00001 0.00000 -0.00800 -0.00799 -2.82536 Y7 1.66860 -0.00004 0.00000 -0.00818 -0.00805 1.66055 Z7 1.57212 0.00001 0.00000 0.00247 0.00195 1.57407 X8 1.28228 -0.00001 0.00000 0.00278 0.00267 1.28495 Y8 -2.08810 0.00002 0.00000 0.01041 0.01055 -2.07755 Z8 3.03230 0.00000 0.00000 0.01182 0.01164 3.04395 X9 1.07551 0.00001 0.00000 -0.00358 -0.00375 1.07176 Y9 1.15598 0.00000 0.00000 0.01408 0.01421 1.17019 Z9 3.78756 -0.00001 0.00000 -0.00709 -0.00728 3.78027 X10 3.69099 -0.00001 0.00000 -0.00916 -0.00897 3.68202 Y10 -1.18225 0.00001 0.00000 -0.01273 -0.01260 -1.19485 Z10 -0.53655 0.00000 0.00000 -0.00204 -0.00202 -0.53857 X11 3.51764 0.00000 0.00000 0.01086 0.01099 3.52863 Y11 2.09179 -0.00001 0.00000 -0.01129 -0.01116 2.08063 Z11 0.08262 0.00001 0.00000 -0.00340 -0.00339 0.07923 X12 -0.11860 0.00001 0.00000 0.00069 0.00105 -0.11755 Y12 2.63705 -0.00003 0.00000 0.00480 0.00493 2.64198 Z12 -2.50837 -0.00003 0.00000 0.00818 0.00788 -2.50049 X13 0.94706 0.00001 0.00000 -0.00099 -0.00051 0.94655 Y13 -0.16760 0.00002 0.00000 0.01007 0.01020 -0.15739 Z13 -4.03606 -0.00001 0.00000 -0.00204 -0.00225 -4.03830 Item Value Threshold Converged? 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SEVERN'S DESK Job cpu time: 0 days 0 hours 24 minutes 40.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 19:19:53 2010.