Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2740. 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 09-Jan-2011 ********************************************* %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; ------------ Malonic acid ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00654 -0.83201 0.39779 H 0.0002 -1.82601 -0.04597 C 1.21849 -0.03969 -0.11131 O 1.20216 0.91149 -0.8676 O 2.39684 -0.5649 0.40523 H 3.11278 -0.00065 0.01901 H 0.06795 -0.93536 1.47905 C -1.32251 -0.1165 0.03172 O -2.14253 -0.48981 -0.78417 O -1.48018 1.04938 0.77085 H -2.32791 1.44196 0.44418 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 6 0 -0.006538 -0.832008 0.397789 2 1 0 0.000202 -1.826013 -0.045971 3 6 0 1.218490 -0.039688 -0.111311 4 8 0 1.202162 0.911488 -0.867595 5 8 0 2.396842 -0.564903 0.405227 6 1 0 3.112778 -0.000648 0.019009 7 1 0 0.067952 -0.935364 1.479045 8 6 0 -1.322505 -0.116500 0.031724 9 8 0 -2.142533 -0.489813 -0.784169 10 8 0 -1.480184 1.049384 0.770854 11 1 0 -2.327909 1.441960 0.444175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088583 0.000000 3 C 1.545202 2.163204 0.000000 4 O 2.470209 3.100594 1.215305 0.000000 5 O 2.418189 2.745517 1.389668 2.286278 0.000000 6 H 3.250349 3.608921 1.899167 2.295324 0.990006 7 H 1.088736 1.767348 2.157593 3.194373 2.591150 8 C 1.541987 2.162874 2.546177 2.870450 3.764853 9 O 2.465075 2.630908 3.457141 3.627339 4.693211 10 O 2.418770 3.335664 3.040911 3.146190 4.215560 11 H 3.249899 4.042275 3.883399 3.803097 5.133448 6 7 8 9 10 6 H 0.000000 7 H 3.503765 0.000000 8 C 4.436815 2.167637 0.000000 9 O 5.338790 3.194824 1.215520 0.000000 10 O 4.771074 2.614859 1.389411 2.286029 0.000000 11 H 5.644729 3.530266 1.899935 2.296724 0.989683 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 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 6 0 0.062519 -0.870640 0.297645 2 1 0 0.138116 -1.802781 -0.259502 3 6 0 1.216206 0.067606 -0.122294 4 8 0 1.116538 1.096184 -0.761872 5 8 0 2.438540 -0.421690 0.322304 6 1 0 3.103788 0.237173 0.000659 7 1 0 0.160636 -1.093012 1.358904 8 6 0 -1.309233 -0.221029 0.025570 9 8 0 -2.110548 -0.559017 -0.823634 10 8 0 -1.543990 0.835313 0.897059 11 1 0 -2.423808 1.196678 0.623550 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4876702 1.5957696 1.5204168 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.118144249056 -1.645272050645 0.562467667158 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 C1 Shell 2 SP 3 bf 2 - 5 0.118144249056 -1.645272050645 0.562467667158 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 C1 Shell 3 SP 1 bf 6 - 9 0.118144249056 -1.645272050645 0.562467667158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.118144249056 -1.645272050645 0.562467667158 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.261000471620 -3.406762176557 -0.490388318492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.261000471620 -3.406762176557 -0.490388318492 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.298296237923 0.127756425957 -0.231101743502 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 8 SP 3 bf 19 - 22 2.298296237923 0.127756425957 -0.231101743502 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 9 SP 1 bf 23 - 26 2.298296237923 0.127756425957 -0.231101743502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.298296237923 0.127756425957 -0.231101743502 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 11 S 6 bf 33 - 33 2.109950908961 2.071488192657 -1.439728579816 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 O4 Shell 12 SP 3 bf 34 - 37 2.109950908961 2.071488192657 -1.439728579816 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 O4 Shell 13 SP 1 bf 38 - 41 2.109950908961 2.071488192657 -1.439728579816 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 14 D 1 bf 42 - 47 2.109950908961 2.071488192657 -1.439728579816 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 15 S 6 bf 48 - 48 4.608172328489 -0.796878075528 0.609066586735 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 O5 Shell 16 SP 3 bf 49 - 52 4.608172328489 -0.796878075528 0.609066586735 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 O5 Shell 17 SP 1 bf 53 - 56 4.608172328489 -0.796878075528 0.609066586735 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 18 D 1 bf 57 - 62 4.608172328489 -0.796878075528 0.609066586735 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.865308798098 0.448192678222 0.001244775099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.865308798098 0.448192678222 0.001244775099 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.303557825848 -2.065492738872 2.567956918169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.303557825848 -2.065492738872 2.567956918169 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -2.474092380306 -0.417683935036 0.048319938668 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 C8 Shell 24 SP 3 bf 68 - 71 -2.474092380306 -0.417683935036 0.048319938668 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 C8 Shell 25 SP 1 bf 72 - 75 -2.474092380306 -0.417683935036 0.048319938668 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -2.474092380306 -0.417683935036 0.048319938668 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 27 S 6 bf 82 - 82 -3.988357442111 -1.056389846288 -1.556442464646 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 O9 Shell 28 SP 3 bf 83 - 86 -3.988357442111 -1.056389846288 -1.556442464646 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 O9 Shell 29 SP 1 bf 87 - 90 -3.988357442111 -1.056389846288 -1.556442464646 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 30 D 1 bf 91 - 96 -3.988357442111 -1.056389846288 -1.556442464646 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 31 S 6 bf 97 - 97 -2.917718555141 1.578512908698 1.695195945807 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 O10 Shell 32 SP 3 bf 98 - 101 -2.917718555141 1.578512908698 1.695195945807 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 O10 Shell 33 SP 1 bf 102 - 105 -2.917718555141 1.578512908698 1.695195945807 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 34 D 1 bf 106 - 111 -2.917718555141 1.578512908698 1.695195945807 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -4.580333657193 2.261394159242 1.178339546642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -4.580333657193 2.261394159242 1.178339546642 0.1612777588D+00 0.1000000000D+01 There are 113 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.4445683853 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 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) (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) (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) = -417.637956993 A.U. after 14 cycles Convg = 0.7679D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 113 NOA= 27 NOB= 27 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 26 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 195 with in-core refinement. Isotropic polarizability for W= 0.000000 41.58 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20993 -19.20301 -19.16098 -19.15577 -10.34735 Alpha occ. eigenvalues -- -10.34071 -10.23550 -1.10912 -1.10063 -1.02655 Alpha occ. eigenvalues -- -1.02021 -0.79422 -0.64928 -0.59324 -0.51389 Alpha occ. eigenvalues -- -0.50312 -0.49143 -0.47694 -0.46990 -0.43482 Alpha occ. eigenvalues -- -0.40936 -0.40372 -0.40232 -0.33354 -0.32497 Alpha occ. eigenvalues -- -0.29420 -0.28844 Alpha virt. eigenvalues -- -0.01309 -0.00997 0.05950 0.07069 0.11390 Alpha virt. eigenvalues -- 0.14952 0.18294 0.19644 0.24608 0.28502 Alpha virt. eigenvalues -- 0.31849 0.34903 0.50384 0.52790 0.54919 Alpha virt. eigenvalues -- 0.56563 0.58142 0.64128 0.65940 0.66851 Alpha virt. eigenvalues -- 0.68444 0.73507 0.77308 0.78304 0.82075 Alpha virt. eigenvalues -- 0.84659 0.86684 0.88065 0.90134 0.91324 Alpha virt. eigenvalues -- 0.94282 0.95669 0.98048 1.00836 1.06624 Alpha virt. eigenvalues -- 1.07113 1.09837 1.15463 1.20060 1.33640 Alpha virt. eigenvalues -- 1.37695 1.37778 1.39212 1.45380 1.50315 Alpha virt. eigenvalues -- 1.55375 1.64816 1.66260 1.69418 1.70466 Alpha virt. eigenvalues -- 1.71657 1.77186 1.78002 1.79872 1.82082 Alpha virt. eigenvalues -- 1.84962 1.88444 1.91108 1.93147 1.95390 Alpha virt. eigenvalues -- 2.01618 2.05805 2.16981 2.25792 2.30920 Alpha virt. eigenvalues -- 2.37591 2.38364 2.40367 2.45489 2.58641 Alpha virt. eigenvalues -- 2.61073 2.65928 2.68268 2.73566 2.81199 Alpha virt. eigenvalues -- 2.92630 2.94590 3.02340 3.07938 3.77112 Alpha virt. eigenvalues -- 3.78930 4.00784 4.07296 4.15941 4.34104 Alpha virt. eigenvalues -- 4.53098 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20993 -19.20301 -19.16098 -19.15577 -10.34735 1 1 C 1S -0.00001 0.00002 0.00000 0.00002 0.00074 2 2S 0.00001 0.00017 -0.00001 0.00011 -0.00014 3 2PX 0.00007 -0.00004 0.00002 0.00000 -0.00014 4 2PY -0.00002 0.00009 0.00002 0.00004 -0.00020 5 2PZ -0.00001 0.00000 0.00001 0.00004 0.00007 6 3S 0.00107 -0.00020 -0.00043 -0.00128 0.00407 7 3PX -0.00025 0.00006 -0.00130 0.00013 0.00275 8 3PY 0.00027 -0.00011 0.00015 -0.00093 0.00144 9 3PZ 0.00009 0.00027 -0.00034 -0.00069 -0.00044 10 4XX 0.00000 -0.00003 0.00001 0.00002 -0.00036 11 4YY -0.00003 0.00003 0.00003 0.00002 -0.00028 12 4ZZ -0.00002 0.00002 -0.00001 0.00002 -0.00015 13 4XY -0.00003 0.00002 -0.00003 0.00002 -0.00012 14 4XZ 0.00001 -0.00003 0.00000 0.00004 0.00005 15 4YZ 0.00003 -0.00003 -0.00002 0.00000 0.00009 16 2 H 1S 0.00002 0.00004 0.00000 -0.00002 -0.00019 17 2S 0.00008 -0.00017 -0.00002 -0.00041 0.00039 18 3 C 1S 0.00001 0.00000 -0.00002 0.00000 0.99298 19 2S 0.00034 -0.00006 0.00041 -0.00001 0.04786 20 2PX 0.00031 -0.00004 0.00003 -0.00001 0.00060 21 2PY -0.00011 0.00001 -0.00005 0.00001 0.00026 22 2PZ 0.00010 0.00005 0.00004 0.00002 -0.00010 23 3S -0.00168 0.00000 -0.00291 0.00032 -0.00739 24 3PX -0.00148 0.00015 0.00009 0.00005 0.00285 25 3PY 0.00144 -0.00045 -0.00358 -0.00029 0.00408 26 3PZ -0.00110 0.00013 0.00221 0.00035 -0.00212 27 4XX 0.00008 0.00009 -0.00006 0.00000 -0.00881 28 4YY 0.00010 0.00000 -0.00070 -0.00001 -0.00849 29 4ZZ 0.00005 0.00002 -0.00031 0.00002 -0.00905 30 4XY -0.00007 -0.00003 0.00006 0.00001 -0.00020 31 4XZ 0.00006 0.00000 -0.00004 0.00000 0.00021 32 4YZ -0.00007 0.00002 0.00045 -0.00002 -0.00068 33 4 O 1S -0.00005 -0.00003 0.99271 -0.00009 -0.00009 34 2S 0.00022 -0.00011 0.02549 -0.00004 0.00061 35 2PX -0.00005 0.00000 0.00013 0.00000 0.00007 36 2PY -0.00001 0.00001 -0.00100 0.00002 0.00001 37 2PZ -0.00001 0.00000 0.00062 0.00003 0.00001 38 3S -0.00129 0.00060 0.01509 0.00029 -0.00432 39 3PX 0.00027 -0.00004 0.00018 0.00001 -0.00094 40 3PY 0.00037 -0.00015 -0.00165 -0.00009 0.00178 41 3PZ -0.00017 0.00012 0.00103 -0.00007 -0.00121 42 4XX 0.00009 -0.00004 -0.00826 -0.00003 0.00037 43 4YY 0.00004 -0.00005 -0.00784 -0.00002 0.00011 44 4ZZ 0.00010 -0.00005 -0.00812 -0.00004 0.00034 45 4XY 0.00001 0.00001 -0.00005 0.00001 0.00017 46 4XZ -0.00001 0.00000 0.00004 0.00001 -0.00012 47 4YZ 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0.00003 -0.00002 -0.00057 68 2S 0.00016 0.00029 0.00007 0.00041 -0.00029 69 2PX 0.00004 -0.00006 0.00006 0.00001 -0.00013 70 2PY 0.00001 0.00024 0.00003 0.00003 0.00000 71 2PZ 0.00000 0.00020 -0.00002 0.00005 -0.00002 72 3S -0.00102 -0.00120 -0.00133 -0.00285 0.00169 73 3PX -0.00071 -0.00014 -0.00035 0.00294 0.00050 74 3PY 0.00010 -0.00138 0.00025 0.00116 -0.00041 75 3PZ -0.00003 -0.00155 0.00004 0.00294 0.00003 76 4XX 0.00001 0.00005 0.00007 -0.00045 -0.00006 77 4YY 0.00007 0.00010 0.00004 -0.00012 -0.00006 78 4ZZ 0.00006 0.00012 0.00005 -0.00048 -0.00012 79 4XY 0.00000 0.00001 0.00005 -0.00019 -0.00002 80 4XZ -0.00001 0.00002 -0.00004 -0.00047 0.00001 81 4YZ -0.00002 0.00012 -0.00003 -0.00018 0.00000 82 9 O 1S -0.00001 -0.00006 0.00006 0.99271 0.00003 83 2S -0.00001 0.00021 -0.00007 0.02550 0.00012 84 2PX -0.00002 0.00004 -0.00001 0.00076 0.00004 85 2PY 0.00000 -0.00004 -0.00001 0.00035 0.00000 86 2PZ 0.00001 -0.00002 0.00000 0.00083 0.00001 87 3S 0.00001 -0.00119 0.00047 0.01507 -0.00062 88 3PX 0.00015 -0.00047 0.00016 0.00125 -0.00027 89 3PY -0.00003 0.00014 0.00004 0.00054 0.00002 90 3PZ -0.00005 -0.00014 0.00008 0.00138 -0.00009 91 4XX 0.00002 0.00006 -0.00004 -0.00801 0.00005 92 4YY -0.00001 0.00011 -0.00006 -0.00821 0.00010 93 4ZZ -0.00002 0.00007 -0.00006 -0.00796 0.00008 94 4XY 0.00000 -0.00001 0.00002 0.00012 0.00000 95 4XZ 0.00001 -0.00007 0.00001 0.00032 -0.00001 96 4YZ -0.00001 -0.00005 0.00000 0.00015 0.00001 97 10 O 1S -0.00005 0.99276 0.00000 0.00012 0.00000 98 2S 0.00001 0.02589 -0.00006 0.00013 0.00003 99 2PX 0.00001 -0.00066 -0.00001 0.00006 -0.00003 100 2PY -0.00001 -0.00021 0.00001 -0.00002 -0.00002 101 2PZ -0.00001 -0.00066 -0.00001 0.00002 0.00002 102 3S 0.00002 0.01220 0.00025 -0.00078 -0.00018 103 3PX 0.00004 0.00033 0.00010 -0.00053 0.00000 104 3PY 0.00000 -0.00059 -0.00008 0.00025 0.00014 105 3PZ 0.00000 -0.00035 -0.00005 -0.00009 0.00000 106 4XX 0.00001 -0.00806 -0.00001 0.00006 -0.00001 107 4YY 0.00002 -0.00805 -0.00002 0.00005 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3PX 0.14368 74 3PY 0.15343 75 3PZ 0.12430 76 4XX 0.00917 77 4YY -0.00572 78 4ZZ 0.00164 79 4XY 0.01880 80 4XZ 0.02059 81 4YZ 0.02663 82 9 O 1S 1.99253 83 2S 0.90952 84 2PX 0.97753 85 2PY 0.98770 86 2PZ 0.90140 87 3S 1.02645 88 3PX 0.53555 89 3PY 0.60805 90 3PZ 0.50266 91 4XX -0.00700 92 4YY -0.01050 93 4ZZ -0.00356 94 4XY 0.00492 95 4XZ 0.00770 96 4YZ 0.00451 97 10 O 1S 1.99248 98 2S 0.91064 99 2PX 0.94199 100 2PY 0.94321 101 2PZ 1.01984 102 3S 0.97557 103 3PX 0.56249 104 3PY 0.55351 105 3PZ 0.64021 106 4XX 0.01509 107 4YY 0.00205 108 4ZZ -0.00567 109 4XY 0.00379 110 4XZ 0.00468 111 4YZ 0.00675 112 11 H 1S 0.45748 113 2S 0.12850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437493 0.348994 0.297057 -0.083054 -0.087224 0.009581 2 H 0.348994 0.486015 -0.015742 0.000450 0.001051 -0.000202 3 C 0.297057 -0.015742 4.321960 0.580318 0.268767 -0.006685 4 O -0.083054 0.000450 0.580318 7.990696 -0.078526 0.010165 5 O -0.087224 0.001051 0.268767 -0.078526 8.254745 0.215152 6 H 0.009581 -0.000202 -0.006685 0.010165 0.215152 0.357585 7 H 0.334590 -0.020791 -0.015464 0.001578 0.001566 -0.000242 8 C 0.303828 -0.023685 -0.020398 0.012133 0.001239 -0.000210 9 O -0.061632 0.002801 -0.000963 -0.000454 -0.000010 0.000001 10 O -0.091503 0.002633 0.003722 -0.001185 -0.000015 0.000004 11 H 0.009241 -0.000237 -0.000164 0.000005 0.000003 -0.000001 7 8 9 10 11 1 C 0.334590 0.303828 -0.061632 -0.091503 0.009241 2 H -0.020791 -0.023685 0.002801 0.002633 -0.000237 3 C -0.015464 -0.020398 -0.000963 0.003722 -0.000164 4 O 0.001578 0.012133 -0.000454 -0.001185 0.000005 5 O 0.001566 0.001239 -0.000010 -0.000015 0.000003 6 H -0.000242 -0.000210 0.000001 0.000004 -0.000001 7 H 0.503350 -0.020424 0.001333 0.003454 -0.000344 8 C -0.020424 4.341593 0.573139 0.255694 -0.006678 9 O 0.001333 0.573139 7.994859 -0.081936 0.010333 10 O 0.003454 0.255694 -0.081936 8.259456 0.216301 11 H -0.000344 -0.006678 0.010333 0.216301 0.357525 Mulliken atomic charges: 1 1 C -0.417371 2 H 0.218713 3 C 0.587592 4 O -0.432125 5 O -0.576747 6 H 0.414852 7 H 0.211395 8 C 0.583770 9 O -0.437471 10 O -0.566624 11 H 0.414017 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012736 2 H 0.000000 3 C 0.587592 4 O -0.432125 5 O -0.161895 6 H 0.000000 7 H 0.000000 8 C 0.583770 9 O -0.437471 10 O -0.152607 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.107472 2 H 0.038861 3 C 1.110057 4 O -0.675359 5 O -0.698494 6 H 0.277696 7 H 0.041046 8 C 1.077272 9 O -0.675694 10 O -0.666223 11 H 0.278308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027564 2 H 0.000000 3 C 1.110057 4 O -0.675359 5 O -0.420798 6 H 0.000000 7 H 0.000000 8 C 1.077272 9 O -0.675694 10 O -0.387915 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 789.0625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1361 Y= -0.4911 Z= 1.6380 Tot= 2.0531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3009 YY= -39.2847 ZZ= -41.6623 XY= -2.7996 XZ= -3.8183 YZ= 0.3627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7817 YY= -1.2021 ZZ= -3.5796 XY= -2.7996 XZ= -3.8183 YZ= 0.3627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.6997 YYY= 1.2418 ZZZ= 0.3366 XYY= -6.6504 XXY= 23.2035 XXZ= 6.1650 XZZ= 2.5519 YZZ= -0.8542 YYZ= 2.2994 XYZ= 4.3857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -504.5524 YYYY= -151.2837 ZZZZ= -115.0360 XXXY= -9.2312 XXXZ= -37.0658 YYYX= -11.1692 YYYZ= 4.9376 ZZZX= -0.1147 ZZZY= -1.3532 XXYY= -124.9518 XXZZ= -133.3217 YYZZ= -46.1152 XXYZ= 5.1782 YYXZ= -1.8960 ZZXY= -3.0660 N-N= 2.954445683853D+02 E-N=-1.571081704658D+03 KE= 4.137268905609D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20993 29.02781 2 (A)--O -19.20301 29.02812 3 (A)--O -19.16098 29.02744 4 (A)--O -19.15577 29.02763 5 (A)--O -10.34735 15.88906 6 (A)--O -10.34071 15.88952 7 (A)--O -10.23550 15.88357 8 (A)--O -1.10912 2.47002 9 (A)--O -1.10063 2.50575 10 (A)--O -1.02655 2.83214 11 (A)--O -1.02021 2.83195 12 (A)--O -0.79422 1.53569 13 (A)--O -0.64928 1.89914 14 (A)--O -0.59324 1.90567 15 (A)--O -0.51389 1.65671 16 (A)--O -0.50312 1.93451 17 (A)--O -0.49143 2.19734 18 (A)--O -0.47694 1.99539 19 (A)--O -0.46990 1.70084 20 (A)--O -0.43482 1.97418 21 (A)--O -0.40936 1.75237 22 (A)--O -0.40372 2.29688 23 (A)--O -0.40232 1.99923 24 (A)--O -0.33354 2.35447 25 (A)--O -0.32497 2.40037 26 (A)--O -0.29420 2.41480 27 (A)--O -0.28844 2.43282 28 (A)--V -0.01309 2.16547 29 (A)--V -0.00997 2.12604 30 (A)--V 0.05950 1.37503 31 (A)--V 0.07069 1.34676 32 (A)--V 0.11390 1.13191 33 (A)--V 0.14952 1.18341 34 (A)--V 0.18294 2.47135 35 (A)--V 0.19644 2.52999 36 (A)--V 0.24608 2.46801 37 (A)--V 0.28502 2.35877 38 (A)--V 0.31849 1.81426 39 (A)--V 0.34903 2.03049 40 (A)--V 0.50384 2.11320 41 (A)--V 0.52790 2.13790 42 (A)--V 0.54919 2.31092 43 (A)--V 0.56563 2.24749 44 (A)--V 0.58142 2.08158 45 (A)--V 0.64128 3.19544 46 (A)--V 0.65940 3.08081 47 (A)--V 0.66851 2.21342 48 (A)--V 0.68444 2.40586 49 (A)--V 0.73507 2.44991 50 (A)--V 0.77308 2.94758 51 (A)--V 0.78304 2.92232 52 (A)--V 0.82075 2.65946 53 (A)--V 0.84659 2.61314 54 (A)--V 0.86684 2.76974 55 (A)--V 0.88065 2.71721 56 (A)--V 0.90134 2.86601 57 (A)--V 0.91324 3.20346 58 (A)--V 0.94282 3.34566 59 (A)--V 0.95669 2.81866 60 (A)--V 0.98048 2.69248 61 (A)--V 1.00836 3.15483 62 (A)--V 1.06624 3.09468 63 (A)--V 1.07113 3.03994 64 (A)--V 1.09837 2.89766 65 (A)--V 1.15463 3.09984 66 (A)--V 1.20060 3.07022 67 (A)--V 1.33640 2.63328 68 (A)--V 1.37695 2.57765 69 (A)--V 1.37778 2.74263 70 (A)--V 1.39212 2.60820 71 (A)--V 1.45380 2.80458 72 (A)--V 1.50315 2.93334 73 (A)--V 1.55375 2.82425 74 (A)--V 1.64816 3.04886 75 (A)--V 1.66260 2.88880 76 (A)--V 1.69418 3.06820 77 (A)--V 1.70466 3.07821 78 (A)--V 1.71657 2.88522 79 (A)--V 1.77186 3.25145 80 (A)--V 1.78002 2.96743 81 (A)--V 1.79872 3.01721 82 (A)--V 1.82082 3.06019 83 (A)--V 1.84962 3.05550 84 (A)--V 1.88444 3.21255 85 (A)--V 1.91108 3.25276 86 (A)--V 1.93147 3.32712 87 (A)--V 1.95390 3.28844 88 (A)--V 2.01618 3.46355 89 (A)--V 2.05805 3.54540 90 (A)--V 2.16981 3.56044 91 (A)--V 2.25792 3.68988 92 (A)--V 2.30920 3.81388 93 (A)--V 2.37591 3.80540 94 (A)--V 2.38364 3.70361 95 (A)--V 2.40367 3.78965 96 (A)--V 2.45489 3.93788 97 (A)--V 2.58641 4.01386 98 (A)--V 2.61073 4.11827 99 (A)--V 2.65928 4.43399 100 (A)--V 2.68268 4.78579 101 (A)--V 2.73566 4.56830 102 (A)--V 2.81199 4.58794 103 (A)--V 2.92630 5.03576 104 (A)--V 2.94590 5.13766 105 (A)--V 3.02340 4.71486 106 (A)--V 3.07938 4.69950 107 (A)--V 3.77112 10.48836 108 (A)--V 3.78930 10.37711 109 (A)--V 4.00784 10.30022 110 (A)--V 4.07296 10.67691 111 (A)--V 4.15941 10.85913 112 (A)--V 4.34104 10.56431 113 (A)--V 4.53098 10.46094 Total kinetic energy from orbitals= 4.137268905609D+02 Exact polarizability: 50.920 -1.653 39.660 3.688 -0.427 34.153 Approx polarizability: 65.024 -2.518 63.861 11.331 -1.412 57.564 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001307229 0.017166650 -0.008256092 2 1 -0.000613232 -0.002184503 -0.001964917 3 6 0.011784984 0.000694924 0.001376266 4 8 -0.001211623 -0.015151805 0.011188350 5 8 -0.014535360 0.015107761 -0.013089283 6 1 -0.008476343 -0.007390669 0.004694361 7 1 0.000939730 -0.000345420 0.003615984 8 6 -0.005198870 0.011807785 0.001981727 9 8 0.014007858 0.003360921 0.012732989 10 8 -0.006084280 -0.018707900 -0.016366541 11 1 0.010694363 -0.004357743 0.004087155 ------------------------------------------------------------------- Cartesian Forces: Max 0.018707900 RMS 0.009517852 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.001307( 1) 0.017167( 12) -0.008256( 23) 2 H -0.000613( 2) -0.002185( 13) -0.001965( 24) 3 C 0.011785( 3) 0.000695( 14) 0.001376( 25) 4 O -0.001212( 4) -0.015152( 15) 0.011188( 26) 5 O -0.014535( 5) 0.015108( 16) -0.013089( 27) 6 H -0.008476( 6) -0.007391( 17) 0.004694( 28) 7 H 0.000940( 7) -0.000345( 18) 0.003616( 29) 8 C -0.005199( 8) 0.011808( 19) 0.001982( 30) 9 O 0.014008( 9) 0.003361( 20) 0.012733( 31) 10 O -0.006084( 10) -0.018708( 21) -0.016367( 32) 11 H 0.010694( 11) -0.004358( 22) 0.004087( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.018707900 RMS 0.009517852 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.4445683853 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 295.4445683853 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) = -417.637203266 A.U. after 10 cycles Convg = 0.3945D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 113 NOA= 27 NOB= 27 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 41.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21544 -19.19847 -19.16455 -19.15155 -10.35060 Alpha occ. eigenvalues -- -10.33703 -10.23569 -1.11323 -1.09678 -1.03088 Alpha occ. eigenvalues -- -1.01578 -0.79443 -0.65033 -0.59268 -0.51560 Alpha occ. eigenvalues -- -0.50272 -0.49339 -0.47482 -0.47022 -0.43445 Alpha occ. eigenvalues -- -0.41173 -0.40337 -0.39992 -0.33761 -0.32123 Alpha occ. eigenvalues -- -0.29748 -0.28429 Alpha virt. eigenvalues -- -0.01536 -0.00770 0.05340 0.07485 0.11388 Alpha virt. eigenvalues -- 0.14931 0.18420 0.19437 0.24591 0.28513 Alpha virt. eigenvalues -- 0.32104 0.34760 0.50357 0.52599 0.54986 Alpha virt. eigenvalues -- 0.56550 0.58291 0.64011 0.66088 0.66905 Alpha virt. eigenvalues -- 0.68331 0.73521 0.76828 0.78668 0.82098 Alpha virt. eigenvalues -- 0.84431 0.86833 0.88331 0.89917 0.91061 Alpha virt. eigenvalues -- 0.94411 0.95429 0.98201 1.00804 1.06778 Alpha virt. eigenvalues -- 1.07526 1.09696 1.15430 1.19772 1.33650 Alpha virt. eigenvalues -- 1.37324 1.37930 1.39570 1.45313 1.50386 Alpha virt. eigenvalues -- 1.55350 1.64807 1.66199 1.69235 1.70428 Alpha virt. eigenvalues -- 1.71518 1.77378 1.78013 1.80126 1.82113 Alpha virt. eigenvalues -- 1.85157 1.88307 1.91067 1.93124 1.95265 Alpha virt. eigenvalues -- 2.01537 2.05964 2.16885 2.25720 2.31041 Alpha virt. eigenvalues -- 2.37578 2.38405 2.40204 2.45463 2.58443 Alpha virt. eigenvalues -- 2.61319 2.65838 2.68375 2.73564 2.81178 Alpha virt. eigenvalues -- 2.92870 2.94476 3.02506 3.07824 3.77068 Alpha virt. eigenvalues -- 3.78889 4.00993 4.07052 4.16008 4.34140 Alpha virt. eigenvalues -- 4.53104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437323 0.348534 0.299341 -0.082568 -0.086636 0.009722 2 H 0.348534 0.486439 -0.016118 0.000456 0.001045 -0.000208 3 C 0.299341 -0.016118 4.326435 0.580520 0.264298 -0.006570 4 O -0.082568 0.000456 0.580520 7.989530 -0.078681 0.010729 5 O -0.086636 0.001045 0.264298 -0.078681 8.263821 0.212948 6 H 0.009722 -0.000208 -0.006570 0.010729 0.212948 0.364848 7 H 0.334631 -0.020694 -0.016141 0.001591 0.001560 -0.000249 8 C 0.302340 -0.023193 -0.020729 0.011778 0.001208 -0.000211 9 O -0.061541 0.002969 -0.000948 -0.000440 -0.000010 0.000001 10 O -0.092460 0.002637 0.003888 -0.001188 -0.000016 0.000004 11 H 0.009158 -0.000234 -0.000158 0.000002 0.000003 -0.000001 7 8 9 10 11 1 C 0.334631 0.302340 -0.061541 -0.092460 0.009158 2 H -0.020694 -0.023193 0.002969 0.002637 -0.000234 3 C -0.016141 -0.020729 -0.000948 0.003888 -0.000158 4 O 0.001591 0.011778 -0.000440 -0.001188 0.000002 5 O 0.001560 0.001208 -0.000010 -0.000016 0.000003 6 H -0.000249 -0.000211 0.000001 0.000004 -0.000001 7 H 0.503930 -0.020203 0.001299 0.003605 -0.000336 8 C -0.020203 4.338847 0.574401 0.256748 -0.006765 9 O 0.001299 0.574401 7.987566 -0.081884 0.010033 10 O 0.003605 0.256748 -0.081884 8.259532 0.217995 11 H -0.000336 -0.006765 0.010033 0.217995 0.351206 Mulliken atomic charges: 1 1 C -0.417842 2 H 0.218366 3 C 0.586183 4 O -0.431730 5 O -0.579541 6 H 0.408986 7 H 0.211008 8 C 0.585778 9 O -0.431446 10 O -0.568860 11 H 0.419098 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011531 2 H 0.000000 3 C 0.586183 4 O -0.431730 5 O -0.170555 6 H 0.000000 7 H 0.000000 8 C 0.585778 9 O -0.431446 10 O -0.149762 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.105899 2 H 0.038930 3 C 1.108117 4 O -0.674506 5 O -0.699426 6 H 0.269268 7 H 0.040352 8 C 1.075702 9 O -0.667698 10 O -0.669887 11 H 0.285047 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026617 2 H 0.000000 3 C 1.108117 4 O -0.674506 5 O -0.430158 6 H 0.000000 7 H 0.000000 8 C 1.075702 9 O -0.667698 10 O -0.384840 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 789.0928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8914 Y= -0.4834 Z= 1.6203 Tot= 1.9114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3818 YY= -39.2604 ZZ= -41.6464 XY= -2.7984 XZ= -3.8119 YZ= 0.3849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7144 YY= -1.1642 ZZ= -3.5502 XY= -2.7984 XZ= -3.8119 YZ= 0.3849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5409 YYY= 1.2841 ZZZ= 0.2981 XYY= -6.8964 XXY= 23.2463 XXZ= 6.0847 XZZ= 2.3752 YZZ= -0.8487 YYZ= 2.3029 XYZ= 4.3516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.3202 YYYY= -151.2072 ZZZZ= -114.9967 XXXY= -9.4414 XXXZ= -37.0460 YYYX= -11.2066 YYYZ= 4.9805 ZZZX= -0.0967 ZZZY= -1.3124 XXYY= -124.8278 XXZZ= -133.2152 YYZZ= -46.0928 XXYZ= 5.4105 YYXZ= -1.9257 ZZXY= -3.0615 N-N= 2.954445683853D+02 E-N=-1.571078664016D+03 KE= 4.137274848583D+02 Exact polarizability: 50.989 -1.562 39.643 3.690 -0.425 34.162 Approx polarizability: 65.097 -2.359 63.840 11.356 -1.361 57.619 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002186347 0.018042319 -0.006198133 2 1 -0.000516650 -0.002020081 -0.002223774 3 6 0.008538729 0.001528096 0.000994261 4 8 0.001436944 -0.016573937 0.009519390 5 8 -0.013528888 0.015051969 -0.010776912 6 1 -0.008392591 -0.008395210 0.003790037 7 1 0.000957568 -0.000730311 0.003562801 8 6 -0.008369944 0.011705370 0.002918127 9 8 0.015410207 0.002725748 0.013352137 10 8 -0.003979308 -0.017387439 -0.018596499 11 1 0.010630281 -0.003946525 0.003658563 ------------------------------------------------------------------- Cartesian Forces: Max 0.018596499 RMS 0.009473259 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.4445683853 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 295.4445683853 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) = -417.638892572 A.U. after 10 cycles Convg = 0.5708D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 113 NOA= 27 NOB= 27 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 41.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20757 -19.20444 -19.16001 -19.15742 -10.34440 Alpha occ. eigenvalues -- -10.34411 -10.23533 -1.10789 -1.10165 -1.02472 Alpha occ. eigenvalues -- -1.02213 -0.79408 -0.64870 -0.59345 -0.51243 Alpha occ. eigenvalues -- -0.50455 -0.48992 -0.47810 -0.46923 -0.43578 Alpha occ. eigenvalues -- -0.40846 -0.40578 -0.40058 -0.33260 -0.32565 Alpha occ. eigenvalues -- -0.29296 -0.29049 Alpha virt. eigenvalues -- -0.01484 -0.00829 0.05830 0.07354 0.11408 Alpha virt. eigenvalues -- 0.14974 0.18162 0.19837 0.24616 0.28497 Alpha virt. eigenvalues -- 0.31607 0.35055 0.50380 0.52972 0.54849 Alpha virt. eigenvalues -- 0.56576 0.58011 0.64110 0.65913 0.66784 Alpha virt. eigenvalues -- 0.68582 0.73428 0.77604 0.78176 0.82029 Alpha virt. eigenvalues -- 0.84871 0.86515 0.87825 0.90303 0.91581 Alpha virt. eigenvalues -- 0.94107 0.96004 0.97908 1.00868 1.06456 Alpha virt. eigenvalues -- 1.06715 1.10003 1.15499 1.20357 1.33621 Alpha virt. eigenvalues -- 1.37606 1.38076 1.38860 1.45439 1.50236 Alpha virt. eigenvalues -- 1.55413 1.64817 1.66299 1.69553 1.70414 Alpha virt. eigenvalues -- 1.71931 1.76929 1.78033 1.79612 1.82082 Alpha virt. eigenvalues -- 1.84769 1.88576 1.91090 1.93251 1.95515 Alpha virt. eigenvalues -- 2.01694 2.05661 2.17071 2.25841 2.30802 Alpha virt. eigenvalues -- 2.37470 2.38447 2.40522 2.45552 2.58819 Alpha virt. eigenvalues -- 2.60809 2.66005 2.68189 2.73562 2.81248 Alpha virt. eigenvalues -- 2.92295 2.94790 3.02150 3.08085 3.76937 Alpha virt. eigenvalues -- 3.79183 4.00560 4.07545 4.15880 4.34069 Alpha virt. eigenvalues -- 4.53095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.438193 0.349433 0.294517 -0.083545 -0.087782 0.009439 2 H 0.349433 0.485591 -0.015364 0.000443 0.001056 -0.000195 3 C 0.294517 -0.015364 4.317928 0.580056 0.273131 -0.006780 4 O -0.083545 0.000443 0.580056 7.991888 -0.078380 0.009622 5 O -0.087782 0.001056 0.273131 -0.078380 8.245815 0.217194 6 H 0.009439 -0.000195 -0.006780 0.009622 0.217194 0.350543 7 H 0.334522 -0.020891 -0.014792 0.001564 0.001571 -0.000235 8 C 0.305059 -0.024168 -0.020063 0.012489 0.001269 -0.000208 9 O -0.061708 0.002633 -0.000979 -0.000468 -0.000010 0.000001 10 O -0.090541 0.002630 0.003558 -0.001182 -0.000015 0.000004 11 H 0.009321 -0.000241 -0.000169 0.000008 0.000003 -0.000001 7 8 9 10 11 1 C 0.334522 0.305059 -0.061708 -0.090541 0.009321 2 H -0.020891 -0.024168 0.002633 0.002630 -0.000241 3 C -0.014792 -0.020063 -0.000979 0.003558 -0.000169 4 O 0.001564 0.012489 -0.000468 -0.001182 0.000008 5 O 0.001571 0.001269 -0.000010 -0.000015 0.000003 6 H -0.000235 -0.000208 0.000001 0.000004 -0.000001 7 H 0.502780 -0.020633 0.001367 0.003304 -0.000352 8 C -0.020633 4.344757 0.571741 0.254612 -0.006589 9 O 0.001367 0.571741 8.002238 -0.081990 0.010636 10 O 0.003304 0.254612 -0.081990 8.259442 0.214518 11 H -0.000352 -0.006589 0.010636 0.214518 0.363989 Mulliken atomic charges: 1 1 C -0.416909 2 H 0.219074 3 C 0.588957 4 O -0.432495 5 O -0.573851 6 H 0.420616 7 H 0.211796 8 C 0.581734 9 O -0.443460 10 O -0.564339 11 H 0.408877 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013962 2 H 0.000000 3 C 0.588957 4 O -0.432495 5 O -0.153235 6 H 0.000000 7 H 0.000000 8 C 0.581734 9 O -0.443460 10 O -0.155462 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.109320 2 H 0.038823 3 C 1.112052 4 O -0.676168 5 O -0.697373 6 H 0.285938 7 H 0.041784 8 C 1.078881 9 O -0.683685 10 O -0.662380 11 H 0.271448 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028713 2 H 0.000000 3 C 1.112052 4 O -0.676168 5 O -0.411435 6 H 0.000000 7 H 0.000000 8 C 1.078881 9 O -0.683685 10 O -0.390932 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 789.0348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3806 Y= -0.4993 Z= 1.6557 Tot= 2.2129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2232 YY= -39.3092 ZZ= -41.6782 XY= -2.8009 XZ= -3.8240 YZ= 0.3403 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8470 YY= -1.2390 ZZ= -3.6080 XY= -2.8009 XZ= -3.8240 YZ= 0.3403 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8516 YYY= 1.1985 ZZZ= 0.3753 XYY= -6.4037 XXY= 23.1563 XXZ= 6.2450 XZZ= 2.7282 YZZ= -0.8599 YYZ= 2.2954 XYZ= 4.4197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.8431 YYYY= -151.3619 ZZZZ= -115.0757 XXXY= -9.0225 XXXZ= -37.0795 YYYX= -11.1303 YYYZ= 4.8942 ZZZX= -0.1321 ZZZY= -1.3941 XXYY= -125.0817 XXZZ= -133.4304 YYZZ= -46.1377 XXYZ= 4.9453 YYXZ= -1.8657 ZZXY= -3.0703 N-N= 2.954445683853D+02 E-N=-1.571084378607D+03 KE= 4.137263501128D+02 Exact polarizability: 50.881 -1.745 39.681 3.687 -0.428 34.145 Approx polarizability: 64.991 -2.677 63.890 11.310 -1.464 57.513 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003276672 0.017656312 -0.006155854 2 1 -0.000433282 -0.001945156 -0.002187038 3 6 0.014903183 0.001361068 0.001757637 4 8 -0.001224166 -0.016219114 0.009165672 5 8 -0.018136406 0.015646727 -0.011498286 6 1 -0.007218092 -0.008621357 0.003891279 7 1 0.001077862 -0.000648339 0.003531875 8 6 -0.003730112 0.010419383 0.003847057 9 8 0.012365021 0.003126327 0.012553322 10 8 -0.005779135 -0.016796743 -0.018215914 11 1 0.011451799 -0.003979107 0.003310251 ------------------------------------------------------------------- Cartesian Forces: Max 0.018215914 RMS 0.009643880 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.4445683853 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 295.4445683853 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) = -417.638392914 A.U. after 10 cycles Convg = 0.4933D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 113 NOA= 27 NOB= 27 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 41.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20981 -19.20397 -19.16169 -19.15519 -10.34764 Alpha occ. eigenvalues -- -10.34014 -10.23359 -1.10940 -1.10091 -1.02700 Alpha occ. eigenvalues -- -1.02023 -0.79290 -0.64924 -0.59313 -0.51349 Alpha occ. eigenvalues -- -0.50240 -0.49163 -0.47689 -0.46928 -0.43485 Alpha occ. eigenvalues -- -0.40850 -0.40377 -0.40202 -0.33388 -0.32533 Alpha occ. eigenvalues -- -0.29491 -0.28782 Alpha virt. eigenvalues -- -0.01288 -0.00952 0.05824 0.06858 0.11687 Alpha virt. eigenvalues -- 0.15297 0.18380 0.19728 0.24637 0.28563 Alpha virt. eigenvalues -- 0.31962 0.34889 0.50431 0.52879 0.54985 Alpha virt. eigenvalues -- 0.56715 0.58181 0.64127 0.65971 0.66899 Alpha virt. eigenvalues -- 0.68553 0.73515 0.77280 0.78204 0.82260 Alpha virt. eigenvalues -- 0.84437 0.86728 0.88131 0.90300 0.91360 Alpha virt. eigenvalues -- 0.94168 0.95807 0.97970 1.00790 1.06615 Alpha virt. eigenvalues -- 1.07196 1.09835 1.15331 1.20127 1.33674 Alpha virt. eigenvalues -- 1.37672 1.37810 1.39215 1.45351 1.50346 Alpha virt. eigenvalues -- 1.55412 1.64830 1.66260 1.69437 1.70424 Alpha virt. eigenvalues -- 1.71656 1.77218 1.77991 1.79885 1.82092 Alpha virt. eigenvalues -- 1.84996 1.88479 1.91078 1.93161 1.95419 Alpha virt. eigenvalues -- 2.01633 2.05875 2.17092 2.25820 2.30982 Alpha virt. eigenvalues -- 2.37568 2.38379 2.40394 2.45515 2.58593 Alpha virt. eigenvalues -- 2.61124 2.65942 2.68265 2.73583 2.81198 Alpha virt. eigenvalues -- 2.92687 2.94496 3.02345 3.07950 3.77057 Alpha virt. eigenvalues -- 3.78904 4.00852 4.07229 4.16004 4.34121 Alpha virt. eigenvalues -- 4.53225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.432439 0.350362 0.299001 -0.083306 -0.086561 0.009615 2 H 0.350362 0.475844 -0.015614 0.000459 0.000978 -0.000199 3 C 0.299001 -0.015614 4.321214 0.578591 0.270635 -0.006691 4 O -0.083306 0.000459 0.578591 7.999705 -0.078530 0.010155 5 O -0.086561 0.000978 0.270635 -0.078530 8.248540 0.214457 6 H 0.009615 -0.000199 -0.006691 0.010155 0.214457 0.360638 7 H 0.335305 -0.019866 -0.015565 0.001611 0.001468 -0.000244 8 C 0.304050 -0.023675 -0.020490 0.012098 0.001255 -0.000212 9 O -0.061272 0.002695 -0.000921 -0.000453 -0.000010 0.000001 10 O -0.091120 0.002579 0.003749 -0.001172 -0.000016 0.000004 11 H 0.009315 -0.000236 -0.000167 0.000004 0.000003 -0.000001 7 8 9 10 11 1 C 0.335305 0.304050 -0.061272 -0.091120 0.009315 2 H -0.019866 -0.023675 0.002695 0.002579 -0.000236 3 C -0.015565 -0.020490 -0.000921 0.003749 -0.000167 4 O 0.001611 0.012098 -0.000453 -0.001172 0.000004 5 O 0.001468 0.001255 -0.000010 -0.000016 0.000003 6 H -0.000244 -0.000212 0.000001 0.000004 -0.000001 7 H 0.499875 -0.020861 0.001320 0.003445 -0.000350 8 C -0.020861 4.344295 0.573925 0.252534 -0.006646 9 O 0.001320 0.573925 7.990629 -0.081920 0.010720 10 O 0.003445 0.252534 -0.081920 8.266458 0.215073 11 H -0.000350 -0.006646 0.010720 0.215073 0.361746 Mulliken atomic charges: 1 1 C -0.417829 2 H 0.226673 3 C 0.586258 4 O -0.439161 5 O -0.572219 6 H 0.412476 7 H 0.213861 8 C 0.583727 9 O -0.434714 10 O -0.569614 11 H 0.410540 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.022706 2 H 0.000000 3 C 0.586258 4 O -0.439161 5 O -0.159743 6 H 0.000000 7 H 0.000000 8 C 0.583727 9 O -0.434714 10 O -0.159074 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.109493 2 H 0.045541 3 C 1.112763 4 O -0.684537 5 O -0.693411 6 H 0.274795 7 H 0.043881 8 C 1.076662 9 O -0.671802 10 O -0.667960 11 H 0.273561 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020071 2 H 0.000000 3 C 1.112763 4 O -0.684537 5 O -0.418616 6 H 0.000000 7 H 0.000000 8 C 1.076662 9 O -0.671802 10 O -0.394399 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 789.0638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1441 Y= -0.6815 Z= 1.6401 Tot= 2.1127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3409 YY= -39.2448 ZZ= -41.6639 XY= -2.7924 XZ= -3.7325 YZ= 0.3678 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7423 YY= -1.1616 ZZ= -3.5807 XY= -2.7924 XZ= -3.7325 YZ= 0.3678 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7744 YYY= 0.6632 ZZZ= 0.3565 XYY= -6.6287 XXY= 22.6911 XXZ= 6.1088 XZZ= 2.5546 YZZ= -1.0194 YYZ= 2.3015 XYZ= 4.4377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -505.1086 YYYY= -150.9334 ZZZZ= -115.0204 XXXY= -9.1196 XXXZ= -36.6101 YYYX= -11.1558 YYYZ= 4.9777 ZZZX= 0.0433 ZZZY= -1.3788 XXYY= -125.0698 XXZZ= -133.3617 YYZZ= -46.1047 XXYZ= 5.1510 YYXZ= -1.7080 ZZXY= -3.0306 N-N= 2.954445683853D+02 E-N=-1.571091158218D+03 KE= 4.137286703776D+02 Exact polarizability: 51.015 -1.673 39.608 3.690 -0.442 34.108 Approx polarizability: 65.152 -2.531 63.719 11.350 -1.426 57.463 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002654531 0.018043419 -0.006281680 2 1 -0.000461787 -0.002054246 -0.002117108 3 6 0.011820163 -0.000540935 0.002296879 4 8 0.000274282 -0.014851548 0.008769258 5 8 -0.016386029 0.016166623 -0.011265715 6 1 -0.007768707 -0.008931921 0.003708313 7 1 0.001029629 -0.000872564 0.003496280 8 6 -0.005768228 0.009187173 0.002115719 9 8 0.014140932 0.003928847 0.013513680 10 8 -0.005238710 -0.015485173 -0.017704594 11 1 0.011012986 -0.004589675 0.003468967 ------------------------------------------------------------------- Cartesian Forces: Max 0.018043419 RMS 0.009380456 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.4445683853 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 295.4445683853 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) = -417.637662701 A.U. after 10 cycles Convg = 0.5013D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 113 NOA= 27 NOB= 27 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 41.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21005 -19.20207 -19.16029 -19.15635 -10.34707 Alpha occ. eigenvalues -- -10.34129 -10.23742 -1.10885 -1.10038 -1.02610 Alpha occ. eigenvalues -- -1.02018 -0.79555 -0.64935 -0.59337 -0.51434 Alpha occ. eigenvalues -- -0.50388 -0.49123 -0.47701 -0.47055 -0.43481 Alpha occ. eigenvalues -- -0.41021 -0.40366 -0.40257 -0.33321 -0.32461 Alpha occ. eigenvalues -- -0.29350 -0.28906 Alpha virt. eigenvalues -- -0.01337 -0.01037 0.06060 0.07279 0.11101 Alpha virt. eigenvalues -- 0.14612 0.18203 0.19563 0.24579 0.28442 Alpha virt. eigenvalues -- 0.31735 0.34916 0.50332 0.52698 0.54850 Alpha virt. eigenvalues -- 0.56415 0.58107 0.64123 0.65902 0.66813 Alpha virt. eigenvalues -- 0.68337 0.73491 0.77322 0.78419 0.81885 Alpha virt. eigenvalues -- 0.84875 0.86623 0.88001 0.89984 0.91289 Alpha virt. eigenvalues -- 0.94391 0.95538 0.98130 1.00883 1.06628 Alpha virt. eigenvalues -- 1.07030 1.09844 1.15596 1.19994 1.33605 Alpha virt. eigenvalues -- 1.37711 1.37753 1.39208 1.45408 1.50284 Alpha virt. eigenvalues -- 1.55338 1.64800 1.66259 1.69396 1.70505 Alpha virt. eigenvalues -- 1.71661 1.77153 1.78011 1.79858 1.82073 Alpha virt. eigenvalues -- 1.84927 1.88408 1.91138 1.93132 1.95362 Alpha virt. eigenvalues -- 2.01602 2.05735 2.16869 2.25763 2.30857 Alpha virt. eigenvalues -- 2.37613 2.38349 2.40340 2.45462 2.58689 Alpha virt. eigenvalues -- 2.61021 2.65913 2.68270 2.73550 2.81200 Alpha virt. eigenvalues -- 2.92564 2.94690 3.02334 3.07926 3.77161 Alpha virt. eigenvalues -- 3.78959 4.00715 4.07364 4.15878 4.34087 Alpha virt. eigenvalues -- 4.52970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442870 0.347453 0.295006 -0.082786 -0.087904 0.009546 2 H 0.347453 0.496426 -0.015867 0.000442 0.001128 -0.000204 3 C 0.295006 -0.015867 4.322939 0.581941 0.266884 -0.006680 4 O -0.082786 0.000442 0.581941 7.981757 -0.078519 0.010172 5 O -0.087904 0.001128 0.266884 -0.078519 8.260975 0.215833 6 H 0.009546 -0.000204 -0.006680 0.010172 0.215833 0.354556 7 H 0.333856 -0.021735 -0.015359 0.001543 0.001664 -0.000241 8 C 0.303527 -0.023685 -0.020302 0.012162 0.001222 -0.000207 9 O -0.061996 0.002909 -0.001007 -0.000455 -0.000010 0.000001 10 O -0.091874 0.002688 0.003693 -0.001197 -0.000015 0.000004 11 H 0.009166 -0.000239 -0.000160 0.000006 0.000003 -0.000001 7 8 9 10 11 1 C 0.333856 0.303527 -0.061996 -0.091874 0.009166 2 H -0.021735 -0.023685 0.002909 0.002688 -0.000239 3 C -0.015359 -0.020302 -0.001007 0.003693 -0.000160 4 O 0.001543 0.012162 -0.000455 -0.001197 0.000006 5 O 0.001664 0.001222 -0.000010 -0.000015 0.000003 6 H -0.000241 -0.000207 0.000001 0.000004 -0.000001 7 H 0.506856 -0.019985 0.001347 0.003463 -0.000338 8 C -0.019985 4.339085 0.572293 0.258804 -0.006703 9 O 0.001347 0.572293 7.999129 -0.081954 0.009955 10 O 0.003463 0.258804 -0.081954 8.252505 0.217473 11 H -0.000338 -0.006703 0.009955 0.217473 0.353377 Mulliken atomic charges: 1 1 C -0.416866 2 H 0.210684 3 C 0.588910 4 O -0.425066 5 O -0.581260 6 H 0.417221 7 H 0.208929 8 C 0.583789 9 O -0.440212 10 O -0.563590 11 H 0.417461 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002747 2 H 0.000000 3 C 0.588910 4 O -0.425066 5 O -0.164039 6 H 0.000000 7 H 0.000000 8 C 0.583789 9 O -0.440212 10 O -0.146129 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.105515 2 H 0.032129 3 C 1.107462 4 O -0.666151 5 O -0.703646 6 H 0.280612 7 H 0.038213 8 C 1.077849 9 O -0.679595 10 O -0.664337 11 H 0.282979 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035173 2 H 0.000000 3 C 1.107462 4 O -0.666151 5 O -0.423034 6 H 0.000000 7 H 0.000000 8 C 1.077849 9 O -0.679595 10 O -0.381358 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 789.0626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1282 Y= -0.3005 Z= 1.6360 Tot= 2.0099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2615 YY= -39.3257 ZZ= -41.6608 XY= -2.8066 XZ= -3.9040 YZ= 0.3573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8212 YY= -1.2430 ZZ= -3.5781 XY= -2.8066 XZ= -3.9040 YZ= 0.3573 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.6266 YYY= 1.8227 ZZZ= 0.3169 XYY= -6.6716 XXY= 23.7150 XXZ= 6.2208 XZZ= 2.5492 YZZ= -0.6888 YYZ= 2.2974 XYZ= 4.3336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -504.0058 YYYY= -151.6434 ZZZZ= -115.0524 XXXY= -9.3401 XXXZ= -37.5196 YYYX= -11.1811 YYYZ= 4.8963 ZZZX= -0.2726 ZZZY= -1.3276 XXYY= -124.8367 XXZZ= -133.2821 YYZZ= -46.1269 XXYZ= 5.2050 YYXZ= -2.0836 ZZXY= -3.1012 N-N= 2.954445683853D+02 E-N=-1.571071975374D+03 KE= 4.137250849484D+02 Exact polarizability: 50.832 -1.635 39.715 3.687 -0.410 34.199 Approx polarizability: 64.900 -2.505 64.011 11.311 -1.395 57.667 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002801088 0.017685645 -0.006072086 2 1 -0.000486716 -0.001934947 -0.002297292 3 6 0.011615637 0.003403833 0.000464683 4 8 -0.000059393 -0.017916273 0.009911954 5 8 -0.015278227 0.014544615 -0.011022669 6 1 -0.007870102 -0.008097663 0.003982883 7 1 0.001004229 -0.000515135 0.003597489 8 6 -0.006335567 0.012932296 0.004644222 9 8 0.013654532 0.001916504 0.012396935 10 8 -0.004528672 -0.018686680 -0.019105972 11 1 0.011085367 -0.003332195 0.003499852 ------------------------------------------------------------------- Cartesian Forces: Max 0.019105972 RMS 0.009708660 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.4445683853 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 295.4445683853 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) = -417.636800198 A.U. after 10 cycles Convg = 0.3362D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 113 NOA= 27 NOB= 27 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 41.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20994 -19.20415 -19.16028 -19.15553 -10.34689 Alpha occ. eigenvalues -- -10.34073 -10.23617 -1.10890 -1.10103 -1.02608 Alpha occ. eigenvalues -- -1.02046 -0.79469 -0.64973 -0.59392 -0.51397 Alpha occ. eigenvalues -- -0.50310 -0.49118 -0.47742 -0.46983 -0.43496 Alpha occ. eigenvalues -- -0.40937 -0.40425 -0.40255 -0.33332 -0.32530 Alpha occ. eigenvalues -- -0.29348 -0.28812 Alpha virt. eigenvalues -- -0.01281 -0.01003 0.05918 0.06996 0.11211 Alpha virt. eigenvalues -- 0.14881 0.18223 0.19627 0.24591 0.28501 Alpha virt. eigenvalues -- 0.31867 0.34934 0.50352 0.52698 0.54913 Alpha virt. eigenvalues -- 0.56509 0.58118 0.64192 0.65959 0.66857 Alpha virt. eigenvalues -- 0.68415 0.73437 0.77262 0.78210 0.82021 Alpha virt. eigenvalues -- 0.84862 0.86672 0.88171 0.90133 0.91187 Alpha virt. eigenvalues -- 0.94195 0.95639 0.97909 1.00869 1.06627 Alpha virt. eigenvalues -- 1.07171 1.09909 1.15514 1.19989 1.33620 Alpha virt. eigenvalues -- 1.37718 1.37749 1.39178 1.45361 1.50295 Alpha virt. eigenvalues -- 1.55382 1.64801 1.66292 1.69417 1.70437 Alpha virt. eigenvalues -- 1.71627 1.77177 1.78014 1.79899 1.82126 Alpha virt. eigenvalues -- 1.85002 1.88452 1.91126 1.93135 1.95399 Alpha virt. eigenvalues -- 2.01636 2.05785 2.16936 2.25751 2.30864 Alpha virt. eigenvalues -- 2.37557 2.38336 2.40335 2.45475 2.58685 Alpha virt. eigenvalues -- 2.61081 2.65929 2.68226 2.73533 2.81175 Alpha virt. eigenvalues -- 2.92732 2.94706 3.02344 3.07953 3.77015 Alpha virt. eigenvalues -- 3.78901 4.00833 4.07355 4.15949 4.34112 Alpha virt. eigenvalues -- 4.53063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439635 0.349542 0.296117 -0.082880 -0.087602 0.009581 2 H 0.349542 0.481175 -0.015402 0.000402 0.001076 -0.000197 3 C 0.296117 -0.015402 4.322651 0.581260 0.267384 -0.006691 4 O -0.082880 0.000402 0.581260 7.985001 -0.078510 0.010224 5 O -0.087602 0.001076 0.267384 -0.078510 8.259270 0.215372 6 H 0.009581 -0.000197 -0.006691 0.010224 0.215372 0.356488 7 H 0.332807 -0.021233 -0.015772 0.001615 0.001637 -0.000250 8 C 0.303645 -0.023164 -0.020515 0.012167 0.001244 -0.000210 9 O -0.061325 0.002755 -0.000995 -0.000446 -0.000010 0.000001 10 O -0.091891 0.002614 0.003756 -0.001186 -0.000016 0.000004 11 H 0.009270 -0.000235 -0.000165 0.000005 0.000003 -0.000001 7 8 9 10 11 1 C 0.332807 0.303645 -0.061325 -0.091891 0.009270 2 H -0.021233 -0.023164 0.002755 0.002614 -0.000235 3 C -0.015772 -0.020515 -0.000995 0.003756 -0.000165 4 O 0.001615 0.012167 -0.000446 -0.001186 0.000005 5 O 0.001637 0.001244 -0.000010 -0.000016 0.000003 6 H -0.000250 -0.000210 0.000001 0.000004 -0.000001 7 H 0.514700 -0.020891 0.001360 0.003531 -0.000353 8 C -0.020891 4.343767 0.574311 0.252726 -0.006680 9 O 0.001360 0.574311 7.987030 -0.081926 0.010537 10 O 0.003531 0.252726 -0.081926 8.267525 0.216142 11 H -0.000353 -0.006680 0.010537 0.216142 0.357672 Mulliken atomic charges: 1 1 C -0.416898 2 H 0.222667 3 C 0.588372 4 O -0.427652 5 O -0.579849 6 H 0.415679 7 H 0.202849 8 C 0.583599 9 O -0.431293 10 O -0.571280 11 H 0.413805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008618 2 H 0.000000 3 C 0.588372 4 O -0.427652 5 O -0.164170 6 H 0.000000 7 H 0.000000 8 C 0.583599 9 O -0.431293 10 O -0.157474 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.105603 2 H 0.041251 3 C 1.108436 4 O -0.669504 5 O -0.701839 6 H 0.278637 7 H 0.034284 8 C 1.074676 9 O -0.667527 10 O -0.670530 11 H 0.277719 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030068 2 H 0.000000 3 C 1.108436 4 O -0.669504 5 O -0.423201 6 H 0.000000 7 H 0.000000 8 C 1.074676 9 O -0.667527 10 O -0.392811 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 789.0568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1184 Y= -0.4890 Z= 1.4738 Tot= 1.9136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2732 YY= -39.2735 ZZ= -41.6935 XY= -2.7174 XZ= -3.7790 YZ= 0.3894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8069 YY= -1.1934 ZZ= -3.6135 XY= -2.7174 XZ= -3.7790 YZ= 0.3894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4796 YYY= 1.2273 ZZZ= -0.0384 XYY= -6.6179 XXY= 23.1638 XXZ= 5.7359 XZZ= 2.5327 YZZ= -0.8101 YYZ= 2.1067 XYZ= 4.3739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -504.3101 YYYY= -151.1742 ZZZZ= -115.2246 XXXY= -8.8117 XXXZ= -36.8589 YYYX= -11.0186 YYYZ= 5.0147 ZZZX= 0.0144 ZZZY= -1.2672 XXYY= -124.9362 XXZZ= -133.2706 YYZZ= -46.1748 XXYZ= 5.2062 YYXZ= -1.8740 ZZXY= -2.8950 N-N= 2.954445683853D+02 E-N=-1.571075150246D+03 KE= 4.137268038114D+02 Exact polarizability: 50.924 -1.652 39.644 3.697 -0.472 34.204 Approx polarizability: 65.040 -2.497 63.844 11.374 -1.504 57.665 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002732285 0.017731183 -0.006303603 2 1 -0.000499014 -0.001922285 -0.002324702 3 6 0.011387659 0.002381888 0.000243608 4 8 0.000059484 -0.017024839 0.010301982 5 8 -0.015335783 0.015254543 -0.010296376 6 1 -0.007849981 -0.008644341 0.003275059 7 1 0.001034382 -0.000692181 0.003564199 8 6 -0.006536015 0.009889266 0.001470431 9 8 0.014525711 0.003249256 0.014247183 10 8 -0.005233847 -0.016265318 -0.017125946 11 1 0.011179689 -0.003957172 0.002948165 ------------------------------------------------------------------- Cartesian Forces: Max 0.017731183 RMS 0.009437781 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.4445683853 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 295.4445683853 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) = -417.639235752 A.U. after 10 cycles Convg = 0.3337D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 113 NOA= 27 NOB= 27 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 41.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20991 -19.20189 -19.16169 -19.15602 -10.34782 Alpha occ. eigenvalues -- -10.34069 -10.23484 -1.10936 -1.10023 -1.02702 Alpha occ. eigenvalues -- -1.01995 -0.79375 -0.64885 -0.59256 -0.51384 Alpha occ. eigenvalues -- -0.50315 -0.49171 -0.47648 -0.46998 -0.43470 Alpha occ. eigenvalues -- -0.40937 -0.40320 -0.40205 -0.33379 -0.32462 Alpha occ. eigenvalues -- -0.29491 -0.28877 Alpha virt. eigenvalues -- -0.01339 -0.00989 0.05971 0.07152 0.11546 Alpha virt. eigenvalues -- 0.15044 0.18364 0.19663 0.24624 0.28502 Alpha virt. eigenvalues -- 0.31832 0.34871 0.50413 0.52882 0.54925 Alpha virt. eigenvalues -- 0.56617 0.58167 0.64063 0.65920 0.66845 Alpha virt. eigenvalues -- 0.68474 0.73572 0.77344 0.78407 0.82128 Alpha virt. eigenvalues -- 0.84453 0.86688 0.87965 0.90130 0.91468 Alpha virt. eigenvalues -- 0.94368 0.95701 0.98187 1.00806 1.06603 Alpha virt. eigenvalues -- 1.07072 1.09767 1.15414 1.20132 1.33659 Alpha virt. eigenvalues -- 1.37658 1.37821 1.39245 1.45398 1.50336 Alpha virt. eigenvalues -- 1.55368 1.64829 1.66226 1.69412 1.70499 Alpha virt. eigenvalues -- 1.71689 1.77194 1.77989 1.79845 1.82038 Alpha virt. eigenvalues -- 1.84921 1.88435 1.91090 1.93158 1.95380 Alpha virt. eigenvalues -- 2.01599 2.05825 2.17026 2.25832 2.30975 Alpha virt. eigenvalues -- 2.37623 2.38393 2.40398 2.45503 2.58597 Alpha virt. eigenvalues -- 2.61064 2.65925 2.68308 2.73600 2.81224 Alpha virt. eigenvalues -- 2.92527 2.94474 3.02335 3.07923 3.77204 Alpha virt. eigenvalues -- 3.78962 4.00734 4.07237 4.15933 4.34096 Alpha virt. eigenvalues -- 4.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435534 0.348421 0.297961 -0.083224 -0.086849 0.009580 2 H 0.348421 0.490896 -0.016084 0.000499 0.001025 -0.000206 3 C 0.297961 -0.016084 4.321446 0.579290 0.270120 -0.006678 4 O -0.083224 0.000499 0.579290 7.996453 -0.078536 0.010105 5 O -0.086849 0.001025 0.270120 -0.078536 8.250239 0.214930 6 H 0.009580 -0.000206 -0.006678 0.010105 0.214930 0.358682 7 H 0.336187 -0.020349 -0.015154 0.001541 0.001495 -0.000235 8 C 0.304001 -0.024214 -0.020278 0.012098 0.001233 -0.000209 9 O -0.061938 0.002847 -0.000932 -0.000461 -0.000010 0.000001 10 O -0.091117 0.002652 0.003688 -0.001185 -0.000015 0.000004 11 H 0.009212 -0.000240 -0.000162 0.000004 0.000003 -0.000001 7 8 9 10 11 1 C 0.336187 0.304001 -0.061938 -0.091117 0.009212 2 H -0.020349 -0.024214 0.002847 0.002652 -0.000240 3 C -0.015154 -0.020278 -0.000932 0.003688 -0.000162 4 O 0.001541 0.012098 -0.000461 -0.001185 0.000004 5 O 0.001495 0.001233 -0.000010 -0.000015 0.000003 6 H -0.000235 -0.000209 0.000001 0.000004 -0.000001 7 H 0.492263 -0.019963 0.001308 0.003378 -0.000335 8 C -0.019963 4.339597 0.571880 0.258620 -0.006672 9 O 0.001308 0.571880 8.002753 -0.081942 0.010129 10 O 0.003378 0.258620 -0.081942 8.251415 0.216451 11 H -0.000335 -0.006672 0.010129 0.216451 0.357378 Mulliken atomic charges: 1 1 C -0.417770 2 H 0.214753 3 C 0.586785 4 O -0.436583 5 O -0.573634 6 H 0.414027 7 H 0.219865 8 C 0.583907 9 O -0.443634 10 O -0.561949 11 H 0.414232 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016848 2 H 0.000000 3 C 0.586785 4 O -0.436583 5 O -0.159607 6 H 0.000000 7 H 0.000000 8 C 0.583907 9 O -0.443634 10 O -0.147717 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.109373 2 H 0.036467 3 C 1.111792 4 O -0.681204 5 O -0.695230 6 H 0.276782 7 H 0.047734 8 C 1.079869 9 O -0.683877 10 O -0.661834 11 H 0.278875 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025172 2 H 0.000000 3 C 1.111792 4 O -0.681204 5 O -0.418448 6 H 0.000000 7 H 0.000000 8 C 1.079869 9 O -0.683877 10 O -0.382959 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 789.0688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1538 Y= -0.4931 Z= 1.8019 Tot= 2.1958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3284 YY= -39.2962 ZZ= -41.6318 XY= -2.8819 XZ= -3.8577 YZ= 0.3363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7571 YY= -1.2108 ZZ= -3.5463 XY= -2.8819 XZ= -3.8577 YZ= 0.3363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9201 YYY= 1.2573 ZZZ= 0.7101 XYY= -6.6829 XXY= 23.2436 XXZ= 6.5940 XZZ= 2.5709 YZZ= -0.8974 YYZ= 2.4915 XYZ= 4.3975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -504.7931 YYYY= -151.3953 ZZZZ= -114.8522 XXXY= -9.6512 XXXZ= -37.2727 YYYX= -11.3197 YYYZ= 4.8613 ZZZX= -0.2443 ZZZY= -1.4371 XXYY= -124.9677 XXZZ= -133.3734 YYZZ= -46.0572 XXYZ= 5.1505 YYXZ= -1.9182 ZZXY= -3.2370 N-N= 2.954445683853D+02 E-N=-1.571088055294D+03 KE= 4.137269324365D+02 Exact polarizability: 50.921 -1.655 39.676 3.680 -0.381 34.103 Approx polarizability: 65.009 -2.538 63.879 11.288 -1.320 57.467 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002727326 0.017990478 -0.006074612 2 1 -0.000449647 -0.002045199 -0.002086794 3 6 0.012049818 0.000488724 0.002521134 4 8 0.000155332 -0.015766411 0.008370410 5 8 -0.016327547 0.015468098 -0.011986653 6 1 -0.007790634 -0.008391586 0.004414737 7 1 0.001000273 -0.000692409 0.003551757 8 6 -0.005560668 0.012232961 0.005300522 9 8 0.013266228 0.002601603 0.011643335 10 8 -0.004542110 -0.017912057 -0.019678311 11 1 0.010926282 -0.003974204 0.004024475 ------------------------------------------------------------------- Cartesian Forces: Max 0.019678311 RMS 0.009642862 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= 2.0225370017D-04 Isotropic polarizability= 41.58 Bohr**3. 1 2 3 1 0.509256D+02 2 -0.165369D+01 0.396606D+02 3 0.368881D+01 -0.426303D+00 0.341535D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.7099200389D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 8.7139086704D-04 Max difference in off-diagonal hyperpolarizabilities= 1.5041533485D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.285570D+02 K= 2 block: 1 2 1 0.483287D+02 2 -0.100514D+02 -0.283332D+02 K= 3 block: 1 2 3 1 0.945219D+00 2 0.748149D+00 -0.838599D+01 3 0.453310D+01 -0.238789D+02 0.266987D+02 Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0011 0.0013 63.8846 74.4842 113.5255 Low frequencies --- 120.5727 132.1461 188.4304 Diagonal vibrational polarizability: 18.0806198 11.5710674 14.6668200 Diagonal vibrational hyperpolarizability: -1.5160842 22.6305963 70.5751593 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 -- 118.4215 129.2902 188.1422 Red. masses -- 4.1756 10.6966 8.2400 Frc consts -- 0.0345 0.1053 0.1718 IR Inten -- 0.2376 1.9405 1.3233 Raman Activ -- 0.7751 1.8593 0.8625 Depolar (P) -- 0.7491 0.7495 0.5999 Depolar (U) -- 0.8566 0.8568 0.7499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.24 0.00 -0.02 -0.17 0.01 0.22 -0.10 2 1 0.04 -0.08 0.55 0.04 0.08 -0.33 0.00 0.22 -0.11 3 6 0.00 0.00 0.02 0.02 0.06 0.07 0.15 0.09 -0.08 4 8 -0.03 0.06 0.13 0.06 0.24 0.36 0.43 0.08 -0.14 5 8 0.04 -0.15 -0.25 0.02 -0.13 -0.11 0.03 -0.12 0.05 6 1 0.04 -0.17 -0.30 0.04 -0.09 0.00 0.16 -0.24 0.08 7 1 -0.02 0.45 0.31 -0.04 -0.24 -0.20 0.05 0.18 -0.11 8 6 0.00 0.02 0.02 -0.04 -0.05 -0.06 -0.13 0.03 0.02 9 8 0.14 -0.04 -0.09 -0.24 -0.31 0.24 -0.15 -0.12 0.10 10 8 -0.16 0.02 -0.03 0.17 0.21 -0.33 -0.32 -0.09 0.11 11 1 -0.14 -0.02 -0.14 0.13 0.16 -0.27 -0.42 -0.27 0.19 4 5 6 A A A Frequencies -- 361.2146 389.0358 551.5314 Red. masses -- 4.1642 3.6636 2.5601 Frc consts -- 0.3201 0.3267 0.4588 IR Inten -- 3.2183 1.0255 2.1708 Raman Activ -- 0.7666 1.4612 2.3055 Depolar (P) -- 0.5227 0.3913 0.7333 Depolar (U) -- 0.6866 0.5625 0.8461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.07 -0.02 0.00 0.10 -0.04 0.03 0.09 2 1 -0.20 0.13 -0.46 0.13 -0.26 0.56 0.20 0.31 -0.35 3 6 0.10 -0.11 0.08 0.08 -0.04 0.02 -0.04 0.16 0.25 4 8 -0.07 -0.15 0.07 0.04 -0.04 0.04 0.05 -0.04 -0.08 5 8 0.26 0.09 -0.05 0.17 0.10 -0.02 0.01 0.00 -0.06 6 1 0.08 0.22 -0.16 0.04 0.21 -0.06 0.02 -0.23 -0.51 7 1 -0.03 -0.56 -0.16 -0.22 0.50 0.22 -0.19 -0.47 0.00 8 6 -0.03 0.10 0.03 -0.09 -0.05 -0.13 -0.06 -0.06 0.01 9 8 -0.01 0.04 0.03 -0.26 0.10 -0.04 -0.02 0.00 -0.06 10 8 -0.22 0.11 -0.03 0.07 -0.11 -0.03 0.06 -0.04 -0.01 11 1 -0.26 -0.06 -0.13 0.08 -0.01 0.08 0.12 0.11 -0.01 7 8 9 A A A Frequencies -- 557.1965 600.8737 692.0917 Red. masses -- 4.5095 3.9599 2.7158 Frc consts -- 0.8249 0.8424 0.7664 IR Inten -- 3.7898 67.2396 43.9781 Raman Activ -- 2.1979 4.7639 7.2735 Depolar (P) -- 0.5674 0.7488 0.2593 Depolar (U) -- 0.7240 0.8564 0.4118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.25 0.09 0.22 -0.03 0.03 -0.01 0.03 -0.02 2 1 -0.13 -0.22 0.03 0.40 0.01 -0.02 -0.01 0.04 -0.03 3 6 -0.05 -0.03 -0.10 0.05 0.11 0.00 0.07 0.05 -0.07 4 8 0.23 0.08 0.02 -0.13 0.05 -0.06 -0.11 0.06 -0.04 5 8 -0.05 0.13 -0.07 -0.01 -0.12 0.06 0.13 -0.09 0.07 6 1 -0.20 0.31 -0.01 0.24 -0.36 0.10 0.27 -0.13 0.25 7 1 0.28 -0.24 0.06 0.33 -0.08 0.01 0.15 0.00 -0.04 8 6 -0.10 -0.19 0.22 0.08 -0.10 0.07 -0.17 -0.08 0.07 9 8 0.02 0.11 -0.02 -0.09 0.20 0.10 -0.01 -0.06 -0.11 10 8 -0.05 0.04 -0.06 -0.10 -0.07 -0.15 0.02 0.05 0.09 11 1 0.19 0.28 -0.52 -0.09 -0.28 -0.47 0.39 0.70 -0.24 10 11 12 A A A Frequencies -- 762.2078 767.1875 841.3804 Red. masses -- 1.2285 1.4984 4.1677 Frc consts -- 0.4205 0.5196 1.7383 IR Inten -- 153.1171 70.7688 17.7631 Raman Activ -- 2.8661 7.7855 3.4320 Depolar (P) -- 0.7076 0.3263 0.5576 Depolar (U) -- 0.8288 0.4921 0.7159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 -0.01 -0.07 0.03 0.31 -0.12 -0.02 2 1 0.04 0.08 -0.07 -0.03 -0.07 0.02 0.70 -0.17 0.11 3 6 0.00 0.04 0.04 0.01 0.02 -0.05 0.00 -0.01 0.08 4 8 0.00 -0.01 -0.04 -0.01 0.05 -0.01 0.03 -0.07 0.02 5 8 0.01 -0.05 -0.06 0.03 0.00 0.05 -0.14 0.03 -0.05 6 1 -0.07 0.46 0.79 0.13 -0.26 -0.27 -0.15 0.07 0.00 7 1 -0.02 -0.13 0.02 0.10 -0.05 0.02 0.30 0.04 0.02 8 6 -0.02 -0.02 0.02 -0.07 -0.05 0.04 -0.03 -0.02 -0.13 9 8 0.00 0.00 -0.02 0.00 0.00 -0.06 -0.09 -0.05 -0.09 10 8 0.02 0.02 -0.02 0.04 0.09 -0.02 -0.06 0.19 0.16 11 1 -0.14 -0.19 0.23 -0.39 -0.47 0.64 -0.03 0.27 0.15 13 14 15 A A A Frequencies -- 868.6900 945.4363 1097.4328 Red. masses -- 4.3574 2.7598 3.1897 Frc consts -- 1.9374 1.4534 2.2634 IR Inten -- 24.2325 10.3987 343.0861 Raman Activ -- 6.7850 0.7827 1.2340 Depolar (P) -- 0.0976 0.2224 0.6848 Depolar (U) -- 0.1778 0.3638 0.8129 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.34 -0.08 0.08 0.02 0.26 -0.02 0.05 -0.01 2 1 0.14 0.39 -0.16 -0.24 0.34 -0.34 -0.26 0.01 0.02 3 6 -0.03 -0.16 -0.02 0.05 -0.08 -0.15 0.34 -0.01 0.00 4 8 0.00 -0.14 0.11 0.00 0.04 0.03 -0.04 -0.04 0.03 5 8 -0.05 0.04 -0.01 -0.05 0.03 0.02 -0.17 0.09 -0.07 6 1 -0.28 0.19 -0.18 0.06 -0.09 0.01 0.34 -0.30 0.22 7 1 0.55 0.14 -0.17 0.29 -0.63 0.09 -0.68 -0.10 0.03 8 6 -0.15 -0.12 0.18 -0.01 0.14 -0.09 0.01 -0.12 0.04 9 8 0.01 0.04 -0.05 -0.07 -0.03 -0.03 0.00 0.01 -0.02 10 8 0.06 -0.04 -0.09 0.01 -0.07 -0.02 0.01 0.04 0.02 11 1 -0.03 -0.07 0.14 0.08 0.19 0.13 -0.02 -0.11 -0.10 16 17 18 A A A Frequencies -- 1128.6078 1229.4045 1301.6049 Red. masses -- 2.4506 1.4125 1.4386 Frc consts -- 1.8391 1.2578 1.4359 IR Inten -- 157.7715 80.1768 56.2454 Raman Activ -- 0.5515 8.1830 4.2178 Depolar (P) -- 0.7403 0.7096 0.7272 Depolar (U) -- 0.8508 0.8301 0.8421 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.07 0.01 -0.03 -0.01 0.16 0.02 -0.01 2 1 -0.46 -0.30 0.21 0.73 0.01 0.01 -0.57 -0.09 0.07 3 6 0.09 0.07 0.13 0.00 -0.04 -0.06 -0.03 -0.01 0.01 4 8 -0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 0.04 -0.03 5 8 -0.06 0.02 -0.04 0.00 0.01 0.01 0.01 -0.05 0.03 6 1 0.15 -0.13 0.11 0.02 -0.01 0.02 -0.37 0.25 -0.20 7 1 0.49 0.23 -0.03 -0.55 -0.07 0.03 -0.56 -0.09 0.04 8 6 -0.12 0.18 0.07 -0.09 0.08 0.06 -0.01 -0.04 0.02 9 8 0.03 -0.02 0.01 0.05 0.01 0.04 0.00 0.01 0.00 10 8 0.01 -0.10 -0.09 -0.01 -0.05 -0.06 -0.01 0.00 -0.02 11 1 0.05 0.29 0.32 0.02 0.25 0.26 0.01 0.18 0.17 19 20 21 A A A Frequencies -- 1362.5584 1371.1943 1463.4313 Red. masses -- 1.6173 1.7479 1.0930 Frc consts -- 1.7691 1.9362 1.3792 IR Inten -- 0.9352 32.4323 23.3378 Raman Activ -- 2.6394 1.0235 11.2666 Depolar (P) -- 0.5523 0.7499 0.7414 Depolar (U) -- 0.7116 0.8571 0.8515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.11 -0.01 0.01 -0.02 0.07 -0.03 2 1 0.16 -0.06 0.08 0.19 0.04 -0.04 0.06 -0.32 0.62 3 6 0.10 -0.01 0.01 0.16 0.00 0.02 -0.01 0.00 0.00 4 8 -0.02 0.04 -0.03 -0.03 0.03 -0.02 0.00 0.01 0.00 5 8 -0.02 -0.04 0.02 -0.02 -0.05 0.03 0.00 0.00 0.00 6 1 -0.43 0.29 -0.23 -0.53 0.36 -0.28 0.03 -0.02 0.02 7 1 -0.01 -0.06 0.00 0.34 0.04 -0.02 0.11 -0.67 -0.19 8 6 -0.08 0.12 0.06 0.06 -0.07 -0.05 0.01 -0.01 -0.02 9 8 -0.02 -0.04 -0.05 0.01 0.02 0.04 0.00 0.00 0.01 10 8 0.06 -0.01 0.04 -0.04 0.00 -0.03 0.00 0.00 0.00 11 1 -0.01 -0.54 -0.55 0.01 0.38 0.39 0.00 0.02 0.03 22 23 24 A A A Frequencies -- 1795.1127 1808.7942 3145.1016 Red. masses -- 8.9730 8.9953 1.0589 Frc consts -- 17.0361 17.3398 6.1713 IR Inten -- 226.1015 303.9777 0.5819 Raman Activ -- 4.5260 6.2210 83.0360 Depolar (P) -- 0.7432 0.2381 0.0828 Depolar (U) -- 0.8527 0.3846 0.1530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.04 0.02 -0.04 -0.01 0.06 -0.03 2 1 0.04 -0.09 0.12 0.21 0.02 0.01 0.04 -0.55 -0.34 3 6 0.00 0.50 -0.31 -0.02 -0.30 0.18 0.00 0.00 0.00 4 8 0.02 -0.31 0.19 -0.01 0.19 -0.12 0.00 0.00 0.00 5 8 0.01 -0.04 0.03 0.00 0.03 -0.02 0.00 0.00 0.00 6 1 -0.34 0.23 -0.18 0.21 -0.14 0.11 0.00 0.00 0.00 7 1 -0.20 -0.13 -0.01 -0.05 0.10 -0.01 0.07 -0.14 0.74 8 6 0.24 0.10 0.23 0.42 0.10 0.39 0.00 0.00 0.00 9 8 -0.14 -0.06 -0.15 -0.25 -0.09 -0.26 0.00 0.00 0.00 10 8 -0.02 -0.02 -0.02 -0.04 -0.01 -0.04 0.00 0.00 0.00 11 1 0.01 0.18 0.17 0.01 0.32 0.32 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3200.5329 3512.0672 3517.0728 Red. masses -- 1.1056 1.0641 1.0641 Frc consts -- 6.6725 7.7328 7.7552 IR Inten -- 0.2264 52.0425 48.9489 Raman Activ -- 53.8748 126.3817 112.2743 Depolar (P) -- 0.7431 0.3152 0.2896 Depolar (U) -- 0.8526 0.4793 0.4492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.05 0.65 0.38 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.04 -0.04 0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.69 0.65 -0.31 0.03 0.03 -0.01 7 1 0.06 -0.14 0.63 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.02 11 1 0.00 0.00 0.00 0.04 -0.02 0.01 -0.88 0.38 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 104.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 328.872021130.953491187.00425 X 0.99992 -0.01160 -0.00522 Y 0.01150 0.99978 -0.01769 Z 0.00542 0.01762 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26337 0.07658 0.07297 Rotational constants (GHZ): 5.48767 1.59577 1.52042 Zero-point vibrational energy 201604.3 (Joules/Mol) 48.18460 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 170.38 186.02 270.69 519.71 559.74 (Kelvin) 793.53 801.68 864.52 995.76 1096.65 1103.81 1210.56 1249.85 1360.27 1578.96 1623.81 1768.84 1872.72 1960.42 1972.84 2105.55 2582.76 2602.45 4525.09 4604.85 5053.08 5060.28 Zero-point correction= 0.076787 (Hartree/Particle) Thermal correction to Energy= 0.083348 Thermal correction to Enthalpy= 0.084293 Thermal correction to Gibbs Free Energy= 0.045868 Sum of electronic and zero-point Energies= -417.561170 Sum of electronic and thermal Energies= -417.554609 Sum of electronic and thermal Enthalpies= -417.553664 Sum of electronic and thermal Free Energies= -417.592089 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.302 23.092 80.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.835 Rotational 0.889 2.981 27.581 Vibrational 50.524 17.131 13.454 Vibration 1 0.609 1.934 3.126 Vibration 2 0.612 1.924 2.957 Vibration 3 0.633 1.856 2.246 Vibration 4 0.735 1.552 1.117 Vibration 5 0.757 1.494 1.004 Vibration 6 0.907 1.136 0.541 Vibration 7 0.913 1.124 0.529 Vibration 8 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.798073D-21 -21.097957 -48.579842 Total V=0 0.166554D+15 14.221556 32.746342 Vib (Bot) 0.804749D-34 -34.094340 -78.505118 Vib (Bot) 1 0.172631D+01 0.237118 0.545984 Vib (Bot) 2 0.157708D+01 0.197855 0.455578 Vib (Bot) 3 0.106449D+01 0.027140 0.062493 Vib (Bot) 4 0.507018D+00 -0.294977 -0.679209 Vib (Bot) 5 0.461795D+00 -0.335550 -0.772634 Vib (Bot) 6 0.284121D+00 -0.546496 -1.258354 Vib (Bot) 7 0.279698D+00 -0.553311 -1.274046 Vib (Bot) 8 0.248281D+00 -0.605056 -1.393194 Vib (V=0) 0.167948D+02 1.225174 2.821066 Vib (V=0) 1 0.229726D+01 0.361210 0.831716 Vib (V=0) 2 0.215445D+01 0.333336 0.767534 Vib (V=0) 3 0.167607D+01 0.224291 0.516450 Vib (V=0) 4 0.121209D+01 0.083534 0.192343 Vib (V=0) 5 0.118063D+01 0.072113 0.166047 Vib (V=0) 6 0.107509D+01 0.031444 0.072401 Vib (V=0) 7 0.107291D+01 0.030565 0.070379 Vib (V=0) 8 0.105825D+01 0.024588 0.056617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.416940D+08 7.620074 17.545868 Rotational 0.237853D+06 5.376308 12.379407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001307229 0.017166650 -0.008256092 2 1 -0.000613232 -0.002184503 -0.001964917 3 6 0.011784984 0.000694924 0.001376266 4 8 -0.001211623 -0.015151805 0.011188350 5 8 -0.014535360 0.015107761 -0.013089283 6 1 -0.008476343 -0.007390669 0.004694361 7 1 0.000939730 -0.000345420 0.003615984 8 6 -0.005198870 0.011807785 0.001981727 9 8 0.014007858 0.003360921 0.012732989 10 8 -0.006084280 -0.018707900 -0.016366541 11 1 0.010694363 -0.004357743 0.004087155 ------------------------------------------------------------------- Cartesian Forces: Max 0.018707900 RMS 0.009517852 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.001307( 1) 0.017167( 12) -0.008256( 23) 2 H -0.000613( 2) -0.002185( 13) -0.001965( 24) 3 C 0.011785( 3) 0.000695( 14) 0.001376( 25) 4 O -0.001212( 4) -0.015152( 15) 0.011188( 26) 5 O -0.014535( 5) 0.015108( 16) -0.013089( 27) 6 H -0.008476( 6) -0.007391( 17) 0.004694( 28) 7 H 0.000940( 7) -0.000345( 18) 0.003616( 29) 8 C -0.005199( 8) 0.011808( 19) 0.001982( 30) 9 O 0.014008( 9) 0.003361( 20) 0.012733( 31) 10 O -0.006084( 10) -0.018708( 21) -0.016367( 32) 11 H 0.010694( 11) -0.004358( 22) 0.004087( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.018707900 RMS 0.009517852 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 --- 0.00326 0.00745 0.01021 0.01942 0.02966 Eigenvalues --- 0.03260 0.04827 0.05057 0.05725 0.05952 Eigenvalues --- 0.06743 0.09391 0.12220 0.16919 0.26348 Eigenvalues --- 0.29609 0.33548 0.41143 0.47829 0.59280 Eigenvalues --- 0.65849 0.75976 0.87104 0.88908 0.92956 Eigenvalues --- 1.61025 1.63307 Angle between quadratic step and forces= 53.17 degrees. Linear search not attempted -- first point. TrRot= -0.000554 -0.001074 -0.000299 -1.336829 -0.001867 1.338715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01236 -0.00131 0.00000 0.00327 0.00526 -0.00710 Y1 -1.57227 0.01717 0.00000 0.05464 0.05491 -1.51736 Z1 0.75171 -0.00826 0.00000 -0.00618 -0.00373 0.74798 X2 0.00038 -0.00061 0.00000 -0.01454 -0.00864 -0.00826 Y2 -3.45066 -0.00218 0.00000 0.05517 0.05386 -3.39680 Z2 -0.08687 -0.00196 0.00000 -0.03120 -0.02534 -0.11221 X3 2.30261 0.01178 0.00000 -0.02402 -0.02436 2.27825 Y3 -0.07500 0.00069 0.00000 0.00614 0.00900 -0.06599 Z3 -0.21035 0.00138 0.00000 0.01089 0.01170 -0.19865 X4 2.27176 -0.00121 0.00000 -0.03230 -0.03535 2.23640 Y4 1.72246 -0.01515 0.00000 -0.02362 -0.02346 1.69900 Z4 -1.63952 0.01119 0.00000 -0.00446 -0.00688 -1.64639 X5 4.52938 -0.01454 0.00000 -0.10336 -0.10228 4.42710 Y5 -1.06751 0.01511 0.00000 0.01934 0.02800 -1.03951 Z5 0.76577 -0.01309 0.00000 -0.00469 -0.00119 0.76458 X6 5.88230 -0.00848 0.00000 -0.07622 -0.07671 5.80559 Y6 -0.00123 -0.00739 0.00000 -0.05322 -0.04325 -0.04448 Z6 0.03592 0.00469 0.00000 0.00962 0.01191 0.04784 X7 0.12841 0.00094 0.00000 0.01860 0.02015 0.14856 Y7 -1.76758 -0.00035 0.00000 0.01122 0.01550 -1.75208 Z7 2.79499 0.00362 0.00000 0.00027 0.00322 2.79821 X8 -2.49917 -0.00520 0.00000 0.04515 0.04493 -2.45424 Y8 -0.22015 0.01181 0.00000 0.02471 0.01914 -0.20102 Z8 0.05995 0.00198 0.00000 0.01090 0.00991 0.06986 X9 -4.04880 0.01401 0.00000 0.07971 0.08156 -3.96724 Y9 -0.92561 0.00336 0.00000 -0.00728 -0.01851 -0.94412 Z9 -1.48186 0.01273 0.00000 0.01183 0.01152 -1.47034 X10 -2.79714 -0.00608 0.00000 0.03523 0.03043 -2.76671 Y10 1.98305 -0.01871 0.00000 -0.05801 -0.06168 1.92137 Z10 1.45670 -0.01637 0.00000 -0.01391 -0.01889 1.43781 X11 -4.39911 0.01069 0.00000 0.07101 0.06500 -4.33411 Y11 2.72491 -0.00436 0.00000 -0.02582 -0.03351 2.69140 Z11 0.83937 0.00409 0.00000 0.01483 0.00776 0.84713 Item Value Threshold Converged? Maximum Force 0.018708 0.000450 NO RMS Force 0.009518 0.000300 NO Maximum Displacement 0.102277 0.001800 NO RMS Displacement 0.038628 0.001200 NO Predicted change in Energy=-3.660941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H4O4|PCUSER|09-Jan-2011|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Malonic acid||0,1|C,-0.0065380472 ,-0.8320080103,0.3977888853|H,0.0002018731,-1.826012856,-0.0459708764| C,1.2184900239,-0.0396880718,-0.1113114177|O,1.2021621659,0.911487752, -0.8675952523|O,2.3968424991,-0.5649031462,0.4052269191|H,3.1127782062 ,-0.0006485007,0.0190094274|H,0.0679518923,-0.9353643717,1.4790453941| C,-1.3225054547,-0.1165002944,0.0317236253|O,-2.1425330445,-0.48981312 53,-0.7841688364|O,-1.4801844165,1.0493839918,0.7708539397|H,-2.327908 735,1.4419602094,0.4441753358||Version=x86-Win32-G03RevB.04|State=1-A| HF=-417.637957|RMSD=7.679e-009|RMSF=9.518e-003|Dipole=0.426994,-0.1497 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|0.00130723,-0.01716665,0.00825609,0.00061323,0.00218450,0.00196492,-0 .01178498,-0.00069492,-0.00137627,0.00121162,0.01515180,-0.01118835,0. 01453536,-0.01510776,0.01308928,0.00847634,0.00739067,-0.00469436,-0.0 0093973,0.00034542,-0.00361598,0.00519887,-0.01180778,-0.00198173,-0.0 1400786,-0.00336092,-0.01273299,0.00608428,0.01870790,0.01636654,-0.01 069436,0.00435774,-0.00408715|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 29 minutes 5.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 02:24:49 2011.