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= 3916. 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 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ Dimethyl carbonate ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.56394 -0.00005 -1.29 C -0.5389 0.00024 0.05138 O 0.72345 -0.00001 0.53654 O -1.54204 0.00017 0.72111 C 0.80919 -0.00005 1.97101 H 0.32715 0.8903 2.38236 H 1.87591 -0.0002 2.1977 H 0.32692 -0.8903 2.38232 C 0.66917 -0.00019 -2.02609 H 1.26031 0.89211 -1.80281 H 0.37297 -0.0003 -3.07602 H 1.26022 -0.89251 -1.80261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.563942 -0.000052 -1.289999 2 6 0 -0.538897 0.000243 0.051376 3 8 0 0.723446 -0.000010 0.536545 4 8 0 -1.542039 0.000174 0.721111 5 6 0 0.809187 -0.000052 1.971009 6 1 0 0.327154 0.890303 2.382357 7 1 0 1.875910 -0.000202 2.197703 8 1 0 0.326916 -0.890295 2.382323 9 6 0 0.669174 -0.000192 -2.026086 10 1 0 1.260311 0.892114 -1.802809 11 1 0 0.372971 -0.000300 -3.076018 12 1 0 1.260225 -0.892508 -1.802609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.341609 0.000000 3 O 2.234643 1.352368 0.000000 4 O 2.236345 1.206167 2.272991 0.000000 5 C 3.538313 2.345703 1.437025 2.662801 0.000000 6 H 3.882394 2.641159 2.087277 2.654420 1.092838 7 H 4.256400 3.230791 2.021786 3.723265 1.090545 8 H 3.882281 2.641212 2.087280 2.654346 1.092839 9 C 1.436105 2.403182 2.563205 3.526549 3.999546 10 H 2.094476 2.733237 2.560603 3.875422 3.903995 11 H 2.016846 3.257621 3.629524 4.252699 5.065843 12 H 2.094476 2.733332 2.560532 3.875400 3.903858 6 7 8 9 10 6 H 0.000000 7 H 1.796035 0.000000 8 H 1.780598 1.796032 0.000000 9 C 4.510468 4.392790 4.510375 0.000000 10 H 4.287936 4.144790 4.643655 1.093392 0.000000 11 H 5.530744 5.483699 5.530614 1.090914 1.790205 12 H 4.643595 4.144607 4.287740 1.093394 1.784623 11 12 11 H 0.000000 12 H 1.790203 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.302049 0.535533 0.000059 2 6 0 0.039553 0.539893 -0.000177 3 8 0 0.552272 -0.711513 -0.000051 4 8 0 0.687141 1.557473 0.000044 5 6 0 1.988271 -0.765795 0.000047 6 1 0 2.388994 -0.274754 -0.890231 7 1 0 2.238289 -1.827293 0.000080 8 1 0 2.388876 -0.274732 0.890367 9 6 0 -2.010933 -0.713418 0.000018 10 1 0 -1.774715 -1.299412 -0.892349 11 1 0 -3.067105 -0.440298 0.000112 12 1 0 -1.774595 -1.299537 0.892274 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4690481 2.9534256 2.0811733 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -2.460516345762 1.012011530192 0.000111320580 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 -2.460516345762 1.012011530192 0.000111320580 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 -2.460516345762 1.012011530192 0.000111320580 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -2.460516345762 1.012011530192 0.000111320580 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.074744555381 1.020250283238 -0.000333627936 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.074744555381 1.020250283238 -0.000333627936 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.074744555381 1.020250283238 -0.000333627936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.074744555381 1.020250283238 -0.000333627936 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 1.043642058626 -1.344564879318 -0.000096687113 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 O3 Shell 10 SP 3 bf 32 - 35 1.043642058626 -1.344564879318 -0.000096687113 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 O3 Shell 11 SP 1 bf 36 - 39 1.043642058626 -1.344564879318 -0.000096687113 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 1.043642058626 -1.344564879318 -0.000096687113 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 1.298508807974 2.943197329708 0.000083376088 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 14 SP 3 bf 47 - 50 1.298508807974 2.943197329708 0.000083376088 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 15 SP 1 bf 51 - 54 1.298508807974 2.943197329708 0.000083376088 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 1.298508807974 2.943197329708 0.000083376088 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.757287120499 -1.447142267864 0.000088970074 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.757287120499 -1.447142267864 0.000088970074 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.757287120499 -1.447142267864 0.000088970074 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.757287120499 -1.447142267864 0.000088970074 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 4.514544187316 -0.519210020631 -1.682292548282 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 4.514544187316 -0.519210020631 -1.682292548282 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 4.229752567324 -3.453083395618 0.000151074674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 4.229752567324 -3.453083395618 0.000151074674 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.514321720269 -0.519169119553 1.682549795179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.514321720269 -0.519169119553 1.682549795179 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -3.800112297223 -1.348165376416 0.000034260031 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 C9 Shell 28 SP 3 bf 83 - 86 -3.800112297223 -1.348165376416 0.000034260031 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 C9 Shell 29 SP 1 bf 87 - 90 -3.800112297223 -1.348165376416 0.000034260031 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -3.800112297223 -1.348165376416 0.000034260031 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.353724980544 -2.455533463948 -1.686294630393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.353724980544 -2.455533463948 -1.686294630393 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.795987865201 -0.832042455325 0.000211481138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.795987865201 -0.832042455325 0.000211481138 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.353498067812 -2.455769223332 1.686153138227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.353498067812 -2.455769223332 1.686153138227 0.1612777588D+00 0.1000000000D+01 There are 102 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.7267505512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 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) 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) 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) = -343.603042776 A.U. after 14 cycles Convg = 0.4112D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 204 with in-core refinement. Isotropic polarizability for W= 0.000000 40.61 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20168 -19.19567 -19.12798 -10.35564 -10.24804 Alpha occ. eigenvalues -- -10.24756 -1.13788 -1.05127 -1.01568 -0.74429 Alpha occ. eigenvalues -- -0.71789 -0.58214 -0.55029 -0.50624 -0.49048 Alpha occ. eigenvalues -- -0.46032 -0.44169 -0.43232 -0.40378 -0.37464 Alpha occ. eigenvalues -- -0.35503 -0.31565 -0.29472 -0.28301 Alpha virt. eigenvalues -- 0.04222 0.08930 0.11403 0.12123 0.13953 Alpha virt. eigenvalues -- 0.14438 0.15832 0.16470 0.17039 0.24372 Alpha virt. eigenvalues -- 0.36043 0.37420 0.49849 0.50424 0.51184 Alpha virt. eigenvalues -- 0.54033 0.54606 0.56640 0.59790 0.62339 Alpha virt. eigenvalues -- 0.66233 0.72307 0.82692 0.83367 0.83988 Alpha virt. eigenvalues -- 0.84313 0.87181 0.88671 0.91868 0.95366 Alpha virt. eigenvalues -- 0.98050 1.00276 1.01248 1.05087 1.08123 Alpha virt. eigenvalues -- 1.12435 1.12670 1.31330 1.34700 1.37468 Alpha virt. eigenvalues -- 1.47847 1.50969 1.51794 1.52528 1.56652 Alpha virt. eigenvalues -- 1.66065 1.74278 1.78899 1.81650 1.85725 Alpha virt. eigenvalues -- 1.88682 1.97390 2.01770 2.04267 2.04673 Alpha virt. eigenvalues -- 2.07810 2.10637 2.14047 2.18262 2.25833 Alpha virt. eigenvalues -- 2.26232 2.32460 2.33478 2.57382 2.59839 Alpha virt. eigenvalues -- 2.63068 2.71381 2.76360 2.79760 2.95355 Alpha virt. eigenvalues -- 3.16691 3.18504 3.96543 4.04916 4.21079 Alpha virt. eigenvalues -- 4.27843 4.29647 4.36107 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20168 -19.19567 -19.12798 -10.35564 -10.24804 1 1 O 1S -0.00032 0.99265 0.00001 0.00002 -0.00008 2 2S -0.00018 0.02560 -0.00001 0.00058 0.00001 3 2PX -0.00001 0.00049 -0.00001 -0.00003 0.00006 4 2PY 0.00008 -0.00082 -0.00005 0.00000 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00128 0.01434 0.00009 -0.00283 0.00109 7 3PX 0.00010 0.00087 0.00004 -0.00202 -0.00037 8 3PY -0.00062 0.00009 0.00037 0.00012 0.00058 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00021 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2PX 0.53886 64 2PY 0.76589 65 2PZ 0.76541 66 3S 0.58050 67 3PX 0.14015 68 3PY 0.33332 69 3PZ 0.35270 70 4XX 0.00670 71 4YY 0.00861 72 4ZZ 0.00675 73 4XY 0.00873 74 4XZ 0.01341 75 4YZ 0.00602 76 6 H 1S 0.52891 77 2S 0.29522 78 7 H 1S 0.53225 79 2S 0.30237 80 8 H 1S 0.52891 81 2S 0.29522 82 9 C 1S 1.99180 83 2S 0.69098 84 2PX 0.70058 85 2PY 0.60885 86 2PZ 0.76088 87 3S 0.58107 88 3PX 0.29281 89 3PY 0.19025 90 3PZ 0.34261 91 4XX 0.00798 92 4YY 0.00357 93 4ZZ 0.00642 94 4XY 0.01296 95 4XZ 0.00278 96 4YZ 0.01716 97 10 H 1S 0.53063 98 2S 0.30252 99 11 H 1S 0.53145 100 2S 0.29529 101 12 H 1S 0.53063 102 2S 0.30252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.170015 0.312251 -0.085203 -0.068813 0.003755 -0.000030 2 C 0.312251 4.102867 0.268923 0.580207 -0.022672 -0.004895 3 O -0.085203 0.268923 8.233415 -0.080585 0.215078 -0.031233 4 O -0.068813 0.580207 -0.080585 8.031679 0.003353 0.005544 5 C 0.003755 -0.022672 0.215078 0.003353 4.886967 0.375051 6 H -0.000030 -0.004895 -0.031233 0.005544 0.375051 0.546822 7 H -0.000039 0.004761 -0.032522 0.000736 0.374908 -0.030807 8 H -0.000030 -0.004893 -0.031238 0.005549 0.375050 -0.036333 9 C 0.211057 -0.023318 -0.001447 0.002899 0.000145 0.000030 10 H -0.030215 -0.005487 0.004608 -0.000054 -0.000122 -0.000035 11 H -0.031230 0.003123 0.000510 -0.000055 -0.000006 0.000002 12 H -0.030222 -0.005480 0.004610 -0.000054 -0.000122 0.000015 7 8 9 10 11 12 1 O -0.000039 -0.000030 0.211057 -0.030215 -0.031230 -0.030222 2 C 0.004761 -0.004893 -0.023318 -0.005487 0.003123 -0.005480 3 O -0.032522 -0.031238 -0.001447 0.004608 0.000510 0.004610 4 O 0.000736 0.005549 0.002899 -0.000054 -0.000055 -0.000054 5 C 0.374908 0.375050 0.000145 -0.000122 -0.000006 -0.000122 6 H -0.030807 -0.036333 0.000030 -0.000035 0.000002 0.000015 7 H 0.548403 -0.030808 -0.000090 0.000040 -0.000001 0.000040 8 H -0.030808 0.546819 0.000030 0.000015 0.000002 -0.000036 9 C -0.000090 0.000030 4.898904 0.371249 0.379995 0.371247 10 H 0.000040 0.000015 0.371249 0.562761 -0.031047 -0.038562 11 H -0.000001 0.000002 0.379995 -0.031047 0.536498 -0.031051 12 H 0.000040 -0.000036 0.371247 -0.038562 -0.031051 0.562760 Mulliken atomic charges: 1 1 O -0.451295 2 C 0.794614 3 O -0.464916 4 O -0.480406 5 C -0.211384 6 H 0.175869 7 H 0.165380 8 H 0.175873 9 C -0.210702 10 H 0.166852 11 H 0.173262 12 H 0.166854 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.451295 2 C 0.794614 3 O -0.464916 4 O -0.480406 5 C 0.305738 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.296266 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.826541 2 C 1.490432 3 O -0.812708 4 O -0.755756 5 C 0.501687 6 H -0.018168 7 H -0.006500 8 H -0.018171 9 C 0.506903 10 H -0.026183 11 H -0.008805 12 H -0.026188 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.826541 2 C 1.490432 3 O -0.812708 4 O -0.755756 5 C 0.458848 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.445726 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 590.5382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1560 Y= -3.5182 Z= -0.0004 Tot= 3.5216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2744 YY= -39.5045 ZZ= -33.8356 XY= -0.7079 XZ= 0.0002 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5971 YY= -5.6330 ZZ= 0.0359 XY= -0.7079 XZ= 0.0002 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1028 YYY= -6.8789 ZZZ= 0.0000 XYY= -1.8216 XXY= -8.8175 XXZ= 0.0007 XZZ= 0.6584 YZZ= 1.1530 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.3010 YYYY= -214.3622 ZZZZ= -41.3852 XXXY= -1.1898 XXXZ= -0.0016 YYYX= -8.5945 YYYZ= -0.0001 ZZZX= 0.0004 ZZZY= 0.0005 XXYY= -112.9013 XXZZ= -85.8645 YYZZ= -40.8500 XXYZ= -0.0001 YYXZ= 0.0004 ZZXY= 1.6785 N-N= 2.527267505512D+02 E-N=-1.310456047558D+03 KE= 3.405944410280D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20168 29.02462 2 (A)--O -19.19567 29.02424 3 (A)--O -19.12798 29.02667 4 (A)--O -10.35564 15.88793 5 (A)--O -10.24804 15.88424 6 (A)--O -10.24756 15.88419 7 (A)--O -1.13788 2.42704 8 (A)--O -1.05127 2.67981 9 (A)--O -1.01568 2.78991 10 (A)--O -0.74429 1.74266 11 (A)--O -0.71789 1.67084 12 (A)--O -0.58214 1.93450 13 (A)--O -0.55029 1.77059 14 (A)--O -0.50624 1.41381 15 (A)--O -0.49048 1.88460 16 (A)--O -0.46032 1.23076 17 (A)--O -0.44169 1.41286 18 (A)--O -0.43232 2.01981 19 (A)--O -0.40378 1.38000 20 (A)--O -0.37464 2.10600 21 (A)--O -0.35503 2.10998 22 (A)--O -0.31565 2.19969 23 (A)--O -0.29472 2.32151 24 (A)--O -0.28301 2.47096 25 (A)--V 0.04222 2.33521 26 (A)--V 0.08930 1.52868 27 (A)--V 0.11403 1.10205 28 (A)--V 0.12123 1.93432 29 (A)--V 0.13953 1.98034 30 (A)--V 0.14438 1.07766 31 (A)--V 0.15832 1.01217 32 (A)--V 0.16470 1.02262 33 (A)--V 0.17039 1.13179 34 (A)--V 0.24372 2.64047 35 (A)--V 0.36043 2.95986 36 (A)--V 0.37420 1.99426 37 (A)--V 0.49849 2.46619 38 (A)--V 0.50424 1.78815 39 (A)--V 0.51184 2.38654 40 (A)--V 0.54033 1.95438 41 (A)--V 0.54606 1.69945 42 (A)--V 0.56640 1.92890 43 (A)--V 0.59790 1.83893 44 (A)--V 0.62339 2.97029 45 (A)--V 0.66233 2.02908 46 (A)--V 0.72307 2.72280 47 (A)--V 0.82692 2.59430 48 (A)--V 0.83367 2.77230 49 (A)--V 0.83988 2.75053 50 (A)--V 0.84313 2.58432 51 (A)--V 0.87181 2.58816 52 (A)--V 0.88671 2.54489 53 (A)--V 0.91868 2.78920 54 (A)--V 0.95366 2.54370 55 (A)--V 0.98050 3.50705 56 (A)--V 1.00276 3.44226 57 (A)--V 1.01248 2.67387 58 (A)--V 1.05087 2.69299 59 (A)--V 1.08123 2.88709 60 (A)--V 1.12435 2.70094 61 (A)--V 1.12670 3.32996 62 (A)--V 1.31330 2.87612 63 (A)--V 1.34700 2.51674 64 (A)--V 1.37468 2.57470 65 (A)--V 1.47847 3.00227 66 (A)--V 1.50969 2.65872 67 (A)--V 1.51794 2.70702 68 (A)--V 1.52528 3.39742 69 (A)--V 1.56652 2.85311 70 (A)--V 1.66065 2.87456 71 (A)--V 1.74278 2.94489 72 (A)--V 1.78899 2.95854 73 (A)--V 1.81650 2.84533 74 (A)--V 1.85725 3.60302 75 (A)--V 1.88682 3.28833 76 (A)--V 1.97390 3.74036 77 (A)--V 2.01770 3.78570 78 (A)--V 2.04267 3.34701 79 (A)--V 2.04673 3.72765 80 (A)--V 2.07810 3.65865 81 (A)--V 2.10637 3.42450 82 (A)--V 2.14047 3.44918 83 (A)--V 2.18262 3.69202 84 (A)--V 2.25833 3.55266 85 (A)--V 2.26232 3.73346 86 (A)--V 2.32460 3.72969 87 (A)--V 2.33478 3.67210 88 (A)--V 2.57382 3.86384 89 (A)--V 2.59839 4.50570 90 (A)--V 2.63068 4.72115 91 (A)--V 2.71381 3.99033 92 (A)--V 2.76360 4.81279 93 (A)--V 2.79760 4.80099 94 (A)--V 2.95355 4.86118 95 (A)--V 3.16691 5.15662 96 (A)--V 3.18504 5.08255 97 (A)--V 3.96543 10.54000 98 (A)--V 4.04916 10.78254 99 (A)--V 4.21079 10.69196 100 (A)--V 4.27843 10.48135 101 (A)--V 4.29647 10.86829 102 (A)--V 4.36107 10.47953 Total kinetic energy from orbitals= 3.405944410280D+02 Exact polarizability: 50.434 1.935 41.470 0.000 0.000 29.930 Approx polarizability: 61.550 5.619 62.230 0.001 0.002 40.463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000147766 0.000022635 -0.000074334 2 6 -0.000123647 -0.000079399 0.000119385 3 8 0.000037231 0.000021884 0.000037159 4 8 0.000226132 0.000030699 -0.000243801 5 6 0.000025129 0.000001802 0.000065370 6 1 0.000031338 -0.000037633 0.000008430 7 1 -0.000037505 0.000000623 0.000030694 8 1 0.000030078 0.000037423 0.000006093 9 6 0.000030951 0.000000429 0.000004618 10 1 -0.000024178 -0.000026490 -0.000012457 11 1 -0.000021846 0.000000638 0.000069575 12 1 -0.000025918 0.000027389 -0.000010731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243801 RMS 0.000074503 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000148( 1) 0.000023( 13) -0.000074( 25) 2 C -0.000124( 2) -0.000079( 14) 0.000119( 26) 3 O 0.000037( 3) 0.000022( 15) 0.000037( 27) 4 O 0.000226( 4) 0.000031( 16) -0.000244( 28) 5 C 0.000025( 5) 0.000002( 17) 0.000065( 29) 6 H 0.000031( 6) -0.000038( 18) 0.000008( 30) 7 H -0.000038( 7) 0.000001( 19) 0.000031( 31) 8 H 0.000030( 8) 0.000037( 20) 0.000006( 32) 9 C 0.000031( 9) 0.000000( 21) 0.000005( 33) 10 H -0.000024( 10) -0.000026( 22) -0.000012( 34) 11 H -0.000022( 11) 0.000001( 23) 0.000070( 35) 12 H -0.000026( 12) 0.000027( 24) -0.000011( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000243801 RMS 0.000074503 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.7267505512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 252.7267505512 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) = -343.603248796 A.U. after 10 cycles Convg = 0.2065D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20363 -19.19342 -19.12870 -10.35602 -10.25319 Alpha occ. eigenvalues -- -10.24268 -1.13808 -1.05093 -1.01633 -0.74476 Alpha occ. eigenvalues -- -0.71732 -0.58332 -0.54963 -0.50668 -0.49044 Alpha occ. eigenvalues -- -0.46032 -0.44328 -0.43099 -0.40391 -0.37692 Alpha occ. eigenvalues -- -0.35243 -0.31694 -0.29393 -0.28387 Alpha virt. eigenvalues -- 0.04184 0.08891 0.10915 0.12574 0.13941 Alpha virt. eigenvalues -- 0.14181 0.16135 0.16195 0.17187 0.24303 Alpha virt. eigenvalues -- 0.36025 0.37412 0.49953 0.50399 0.50925 Alpha virt. eigenvalues -- 0.54318 0.54570 0.56578 0.59880 0.62068 Alpha virt. eigenvalues -- 0.66448 0.72111 0.82728 0.83014 0.84112 Alpha virt. eigenvalues -- 0.84496 0.87010 0.88827 0.91454 0.95689 Alpha virt. eigenvalues -- 0.97956 1.00385 1.01091 1.05364 1.07911 Alpha virt. eigenvalues -- 1.12389 1.12651 1.31402 1.34780 1.37336 Alpha virt. eigenvalues -- 1.47910 1.51009 1.51822 1.52456 1.56708 Alpha virt. eigenvalues -- 1.65958 1.74281 1.78999 1.81557 1.85662 Alpha virt. eigenvalues -- 1.88605 1.97361 2.01890 2.04297 2.04572 Alpha virt. eigenvalues -- 2.07710 2.10424 2.14255 2.18247 2.25879 Alpha virt. eigenvalues -- 2.26468 2.32221 2.33302 2.57477 2.59897 Alpha virt. eigenvalues -- 2.63049 2.71311 2.76399 2.79748 2.95225 Alpha virt. eigenvalues -- 3.16656 3.18543 3.96497 4.04941 4.20863 Alpha virt. eigenvalues -- 4.28090 4.29653 4.36020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.163790 0.315888 -0.084637 -0.069143 0.003852 -0.000030 2 C 0.315888 4.101129 0.267210 0.579068 -0.022461 -0.004942 3 O -0.084637 0.267210 8.231224 -0.080602 0.217446 -0.031454 4 O -0.069143 0.579068 -0.080602 8.036826 0.003618 0.005727 5 C 0.003852 -0.022461 0.217446 0.003618 4.882869 0.374142 6 H -0.000030 -0.004942 -0.031454 0.005727 0.374142 0.553665 7 H -0.000038 0.004816 -0.032758 0.000749 0.374545 -0.031366 8 H -0.000030 -0.004940 -0.031459 0.005732 0.374141 -0.037224 9 C 0.209583 -0.023344 -0.001877 0.002847 0.000163 0.000026 10 H -0.030131 -0.005658 0.004534 -0.000056 -0.000123 -0.000035 11 H -0.030575 0.003112 0.000485 -0.000054 -0.000006 0.000002 12 H -0.030138 -0.005652 0.004536 -0.000056 -0.000123 0.000015 7 8 9 10 11 12 1 O -0.000038 -0.000030 0.209583 -0.030131 -0.030575 -0.030138 2 C 0.004816 -0.004940 -0.023344 -0.005658 0.003112 -0.005652 3 O -0.032758 -0.031459 -0.001877 0.004534 0.000485 0.004536 4 O 0.000749 0.005732 0.002847 -0.000056 -0.000054 -0.000056 5 C 0.374545 0.374141 0.000163 -0.000123 -0.000006 -0.000123 6 H -0.031366 -0.037224 0.000026 -0.000035 0.000002 0.000015 7 H 0.553103 -0.031367 -0.000086 0.000041 -0.000001 0.000041 8 H -0.031367 0.553661 0.000026 0.000015 0.000002 -0.000035 9 C -0.000086 0.000026 4.902361 0.371010 0.381717 0.371008 10 H 0.000041 0.000015 0.371010 0.562808 -0.030196 -0.038758 11 H -0.000001 0.000002 0.381717 -0.030196 0.522669 -0.030199 12 H 0.000041 -0.000035 0.371008 -0.038758 -0.030199 0.562809 Mulliken atomic charges: 1 1 O -0.448391 2 C 0.795772 3 O -0.462648 4 O -0.484656 5 C -0.208063 6 H 0.171473 7 H 0.162320 8 H 0.171479 9 C -0.213433 10 H 0.166550 11 H 0.183045 12 H 0.166552 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.448391 2 C 0.795772 3 O -0.462648 4 O -0.484656 5 C 0.297209 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.302714 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.823893 2 C 1.491818 3 O -0.809075 4 O -0.761979 5 C 0.503207 6 H -0.022478 7 H -0.009871 8 H -0.022481 9 C 0.505330 10 H -0.025702 11 H 0.000831 12 H -0.025708 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.823893 2 C 1.491818 3 O -0.809075 4 O -0.761979 5 C 0.448377 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.454751 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 590.5363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3983 Y= -3.5274 Z= -0.0004 Tot= 3.5498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1964 YY= -39.5589 ZZ= -33.8565 XY= -0.6456 XZ= 0.0002 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6742 YY= -5.6883 ZZ= 0.0141 XY= -0.6456 XZ= 0.0002 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2445 YYY= -6.8915 ZZZ= 0.0000 XYY= -2.1234 XXY= -8.8171 XXZ= 0.0008 XZZ= 0.4964 YZZ= 1.1473 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.6057 YYYY= -214.6795 ZZZZ= -41.4590 XXXY= -0.1890 XXXZ= -0.0017 YYYX= -8.3609 YYYZ= -0.0001 ZZZX= 0.0004 ZZZY= 0.0005 XXYY= -113.0429 XXZZ= -85.9959 YYZZ= -40.8707 XXYZ= -0.0001 YYXZ= 0.0004 ZZXY= 1.7106 N-N= 2.527267505512D+02 E-N=-1.310448283299D+03 KE= 3.405937911358D+02 Exact polarizability: 50.468 1.915 41.456 0.000 0.000 29.969 Approx polarizability: 61.681 5.567 62.106 0.001 0.002 40.511 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002823170 0.000472330 -0.000023054 2 6 -0.004127796 0.000871499 0.000079625 3 8 0.002243901 -0.001138090 -0.000021702 4 8 0.001379096 0.000082226 -0.000030631 5 6 -0.001555597 0.000166591 -0.000001840 6 1 0.000091909 0.000061737 -0.000076565 7 1 0.000013492 -0.000104622 -0.000000601 8 1 0.000089543 0.000062915 0.000076742 9 6 -0.001131292 -0.000769889 -0.000000478 10 1 -0.000066910 0.000170729 -0.000013292 11 1 0.000305662 -0.000047921 -0.000000660 12 1 -0.000065178 0.000172496 0.000012458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004127796 RMS 0.001037758 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.7267505512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 252.7267505512 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) = -343.603016870 A.U. after 10 cycles Convg = 0.1965D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19976 -19.19796 -19.12727 -10.35525 -10.25341 Alpha occ. eigenvalues -- -10.24193 -1.13780 -1.05160 -1.01499 -0.74513 Alpha occ. eigenvalues -- -0.71730 -0.58154 -0.55044 -0.50634 -0.49098 Alpha occ. eigenvalues -- -0.46025 -0.44150 -0.43190 -0.40338 -0.37284 Alpha occ. eigenvalues -- -0.35698 -0.31462 -0.29514 -0.28214 Alpha virt. eigenvalues -- 0.04256 0.08823 0.11423 0.12109 0.14067 Alpha virt. eigenvalues -- 0.14168 0.16044 0.16101 0.17597 0.24455 Alpha virt. eigenvalues -- 0.36047 0.37431 0.49613 0.50379 0.51547 Alpha virt. eigenvalues -- 0.53767 0.54641 0.56701 0.59767 0.62609 Alpha virt. eigenvalues -- 0.66011 0.72523 0.82395 0.83205 0.83938 Alpha virt. eigenvalues -- 0.84767 0.87384 0.88498 0.92231 0.95107 Alpha virt. eigenvalues -- 0.98144 1.00164 1.01418 1.04810 1.08350 Alpha virt. eigenvalues -- 1.12481 1.12694 1.31260 1.34609 1.37601 Alpha virt. eigenvalues -- 1.47781 1.50777 1.51922 1.52586 1.56600 Alpha virt. eigenvalues -- 1.66178 1.74270 1.78799 1.81741 1.85788 Alpha virt. eigenvalues -- 1.88760 1.97391 2.01611 2.04209 2.04800 Alpha virt. eigenvalues -- 2.07936 2.10839 2.13868 2.18275 2.25763 Alpha virt. eigenvalues -- 2.25977 2.32729 2.33680 2.57291 2.59756 Alpha virt. eigenvalues -- 2.63103 2.71451 2.76317 2.79778 2.95484 Alpha virt. eigenvalues -- 3.16725 3.18466 3.96573 4.04897 4.21278 Alpha virt. eigenvalues -- 4.27535 4.29713 4.36202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.176304 0.308524 -0.085767 -0.068476 0.003658 -0.000030 2 C 0.308524 4.104865 0.270592 0.581271 -0.022879 -0.004847 3 O -0.085767 0.270592 8.235668 -0.080570 0.212582 -0.031012 4 O -0.068476 0.581271 -0.080570 8.026575 0.003084 0.005367 5 C 0.003658 -0.022879 0.212582 0.003084 4.891414 0.375887 6 H -0.000030 -0.004847 -0.031012 0.005367 0.375887 0.540089 7 H -0.000041 0.004706 -0.032288 0.000723 0.375232 -0.030254 8 H -0.000030 -0.004845 -0.031017 0.005372 0.375886 -0.035461 9 C 0.212455 -0.023295 -0.000997 0.002952 0.000129 0.000033 10 H -0.030300 -0.005313 0.004685 -0.000053 -0.000121 -0.000036 11 H -0.031888 0.003130 0.000536 -0.000056 -0.000006 0.000002 12 H -0.030306 -0.005306 0.004687 -0.000053 -0.000121 0.000016 7 8 9 10 11 12 1 O -0.000041 -0.000030 0.212455 -0.030300 -0.031888 -0.030306 2 C 0.004706 -0.004845 -0.023295 -0.005313 0.003130 -0.005306 3 O -0.032288 -0.031017 -0.000997 0.004685 0.000536 0.004687 4 O 0.000723 0.005372 0.002952 -0.000053 -0.000056 -0.000053 5 C 0.375232 0.375886 0.000129 -0.000121 -0.000006 -0.000121 6 H -0.030254 -0.035461 0.000033 -0.000036 0.000002 0.000016 7 H 0.543762 -0.030255 -0.000094 0.000039 -0.000001 0.000039 8 H -0.030255 0.540087 0.000033 0.000016 0.000002 -0.000036 9 C -0.000094 0.000033 4.895792 0.371484 0.377995 0.371482 10 H 0.000039 0.000016 0.371484 0.562708 -0.031907 -0.038375 11 H -0.000001 0.000002 0.377995 -0.031907 0.550725 -0.031910 12 H 0.000039 -0.000036 0.371482 -0.038375 -0.031910 0.562706 Mulliken atomic charges: 1 1 O -0.454104 2 C 0.793397 3 O -0.467100 4 O -0.476137 5 C -0.214744 6 H 0.180245 7 H 0.168432 8 H 0.180249 9 C -0.207969 10 H 0.167174 11 H 0.163380 12 H 0.167178 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.454104 2 C 0.793397 3 O -0.467100 4 O -0.476137 5 C 0.314181 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.289763 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.828911 2 C 1.488724 3 O -0.816087 4 O -0.749492 5 C 0.500068 6 H -0.013889 7 H -0.003084 8 H -0.013894 9 C 0.508347 10 H -0.026621 11 H -0.018536 12 H -0.026625 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.828911 2 C 1.488724 3 O -0.816087 4 O -0.749492 5 C 0.469202 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.436564 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 590.5434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0863 Y= -3.5088 Z= -0.0004 Tot= 3.5099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3563 YY= -39.4500 ZZ= -33.8151 XY= -0.7703 XZ= 0.0002 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5175 YY= -5.5762 ZZ= 0.0587 XY= -0.7703 XZ= 0.0002 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0459 YYY= -6.8652 ZZZ= 0.0000 XYY= -1.5205 XXY= -8.8160 XXZ= 0.0007 XZZ= 0.8195 YZZ= 1.1586 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0685 YYYY= -214.0462 ZZZZ= -41.3130 XXXY= -2.1926 XXXZ= -0.0015 YYYX= -8.8271 YYYZ= -0.0002 ZZZX= 0.0004 ZZZY= 0.0005 XXYY= -112.7635 XXZZ= -85.7373 YYZZ= -40.8295 XXYZ= -0.0001 YYXZ= 0.0004 ZZXY= 1.6466 N-N= 2.527267505512D+02 E-N=-1.310463450682D+03 KE= 3.405951551599D+02 Exact polarizability: 50.423 1.958 41.486 0.000 0.000 29.889 Approx polarizability: 61.446 5.672 62.363 0.001 0.002 40.417 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002991194 -0.000172818 -0.000022182 2 6 0.004358142 -0.000615730 0.000079195 3 8 -0.002184165 0.001052211 -0.000022067 4 8 -0.001835908 -0.000532226 -0.000030836 5 6 0.001697000 -0.000217449 -0.000001762 6 1 -0.000062857 -0.000119657 0.000145586 7 1 0.000051590 0.000175696 -0.000000634 8 1 -0.000065217 -0.000118399 -0.000145356 9 6 0.001155307 0.000692357 -0.000000390 10 1 0.000040735 -0.000121736 0.000063120 11 1 -0.000205818 0.000097686 -0.000000602 12 1 0.000042385 -0.000119936 -0.000064074 ------------------------------------------------------------------- Cartesian Forces: Max 0.004358142 RMS 0.001090815 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.7267505512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 252.7267505512 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) = -343.605732410 A.U. after 9 cycles Convg = 0.9176D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20084 -19.19597 -19.12947 -10.35654 -10.24592 Alpha occ. eigenvalues -- -10.24544 -1.13795 -1.05093 -1.01687 -0.74300 Alpha occ. eigenvalues -- -0.71628 -0.58093 -0.54932 -0.50570 -0.49024 Alpha occ. eigenvalues -- -0.45864 -0.43974 -0.43293 -0.40313 -0.37369 Alpha occ. eigenvalues -- -0.35457 -0.31478 -0.29558 -0.28462 Alpha virt. eigenvalues -- 0.04145 0.09111 0.11623 0.12392 0.14152 Alpha virt. eigenvalues -- 0.14750 0.16098 0.16732 0.17226 0.24393 Alpha virt. eigenvalues -- 0.36016 0.37373 0.49951 0.50463 0.51367 Alpha virt. eigenvalues -- 0.54191 0.54827 0.56550 0.59862 0.62349 Alpha virt. eigenvalues -- 0.66367 0.72332 0.82932 0.83591 0.84057 Alpha virt. eigenvalues -- 0.84480 0.87012 0.88864 0.91996 0.95499 Alpha virt. eigenvalues -- 0.98022 1.00172 1.01425 1.05147 1.08096 Alpha virt. eigenvalues -- 1.12370 1.12626 1.31340 1.34721 1.37458 Alpha virt. eigenvalues -- 1.47880 1.51022 1.51866 1.52572 1.56754 Alpha virt. eigenvalues -- 1.66015 1.74227 1.78878 1.81452 1.85634 Alpha virt. eigenvalues -- 1.88582 1.97467 2.01841 2.04315 2.04782 Alpha virt. eigenvalues -- 2.07951 2.10794 2.14072 2.18301 2.25965 Alpha virt. eigenvalues -- 2.26397 2.32605 2.33602 2.57368 2.59889 Alpha virt. eigenvalues -- 2.63098 2.71280 2.76342 2.79815 2.95143 Alpha virt. eigenvalues -- 3.16658 3.18439 3.96518 4.04993 4.21056 Alpha virt. eigenvalues -- 4.27955 4.29692 4.36082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.174109 0.313604 -0.085297 -0.069044 0.003707 -0.000032 2 C 0.313604 4.099756 0.271952 0.579919 -0.022730 -0.005130 3 O -0.085297 0.271952 8.226948 -0.080781 0.214803 -0.031234 4 O -0.069044 0.579919 -0.080781 8.040432 0.002978 0.005566 5 C 0.003707 -0.022730 0.214803 0.002978 4.887618 0.374330 6 H -0.000032 -0.005130 -0.031234 0.005566 0.374330 0.550975 7 H -0.000039 0.004704 -0.031917 0.000719 0.376837 -0.030257 8 H -0.000032 -0.005128 -0.031239 0.005571 0.374329 -0.037055 9 C 0.209337 -0.023576 -0.001416 0.002851 0.000151 0.000029 10 H -0.030098 -0.005370 0.004528 -0.000052 -0.000116 -0.000036 11 H -0.031338 0.003114 0.000511 -0.000056 -0.000007 0.000002 12 H -0.030104 -0.005363 0.004530 -0.000052 -0.000116 0.000015 7 8 9 10 11 12 1 O -0.000039 -0.000032 0.209337 -0.030098 -0.031338 -0.030104 2 C 0.004704 -0.005128 -0.023576 -0.005370 0.003114 -0.005363 3 O -0.031917 -0.031239 -0.001416 0.004528 0.000511 0.004530 4 O 0.000719 0.005571 0.002851 -0.000052 -0.000056 -0.000052 5 C 0.376837 0.374329 0.000151 -0.000116 -0.000007 -0.000116 6 H -0.030257 -0.037055 0.000029 -0.000036 0.000002 0.000015 7 H 0.535980 -0.030258 -0.000085 0.000038 -0.000001 0.000038 8 H -0.030258 0.550971 0.000029 0.000015 0.000002 -0.000036 9 C -0.000085 0.000029 4.901823 0.372503 0.379242 0.372501 10 H 0.000038 0.000015 0.372503 0.554941 -0.030840 -0.037433 11 H -0.000001 0.000002 0.379242 -0.030840 0.538822 -0.030843 12 H 0.000038 -0.000036 0.372501 -0.037433 -0.030843 0.554939 Mulliken atomic charges: 1 1 O -0.454773 2 C 0.794248 3 O -0.461387 4 O -0.488051 5 C -0.211782 6 H 0.172826 7 H 0.174240 8 H 0.172831 9 C -0.213389 10 H 0.171920 11 H 0.171392 12 H 0.171924 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.454773 2 C 0.794248 3 O -0.461387 4 O -0.488051 5 C 0.308115 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.301847 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.831580 2 C 1.492311 3 O -0.809520 4 O -0.765677 5 C 0.501672 6 H -0.020414 7 H 0.001095 8 H -0.020418 9 C 0.505260 10 H -0.021432 11 H -0.009862 12 H -0.021437 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.831580 2 C 1.492311 3 O -0.809520 4 O -0.765677 5 C 0.461936 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.452530 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 590.4460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1652 Y= -3.7170 Z= -0.0004 Tot= 3.7207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2348 YY= -39.4351 ZZ= -33.8205 XY= -0.7722 XZ= 0.0002 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5954 YY= -5.6050 ZZ= 0.0096 XY= -0.7722 XZ= 0.0002 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0302 YYY= -7.6660 ZZZ= 0.0000 XYY= -1.7883 XXY= -9.3898 XXZ= 0.0007 XZZ= 0.5802 YZZ= 1.0333 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.2002 YYYY= -213.9852 ZZZZ= -41.3339 XXXY= -1.5260 XXXZ= -0.0015 YYYX= -9.0593 YYYZ= -0.0002 ZZZX= 0.0004 ZZZY= 0.0005 XXYY= -112.1055 XXZZ= -85.8611 YYZZ= -40.7474 XXYZ= -0.0001 YYXZ= 0.0004 ZZXY= 1.7232 N-N= 2.527267505512D+02 E-N=-1.310483111816D+03 KE= 3.405951552668D+02 Exact polarizability: 50.417 1.920 41.345 0.000 0.000 29.896 Approx polarizability: 61.502 5.532 62.020 0.001 0.002 40.417 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000771352 0.001348033 -0.000022774 2 6 -0.000611261 -0.003248147 0.000079538 3 8 -0.000504534 0.001820050 -0.000022084 4 8 0.000388469 0.001734718 -0.000030506 5 6 0.000439753 -0.000662829 -0.000001806 6 1 -0.000050639 -0.000111860 -0.000051354 7 1 0.000002653 0.000225037 -0.000000624 8 1 -0.000053026 -0.000110622 0.000051561 9 6 -0.000397324 -0.001141024 -0.000000432 10 1 -0.000026039 0.000086815 0.000183174 11 1 0.000064974 -0.000028812 -0.000000629 12 1 -0.000024377 0.000088642 -0.000184062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003248147 RMS 0.000787746 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.7267505512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 252.7267505512 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) = -343.600501233 A.U. after 9 cycles Convg = 0.9193D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20254 -19.19538 -19.12651 -10.35473 -10.25016 Alpha occ. eigenvalues -- -10.24970 -1.13784 -1.05162 -1.01449 -0.74561 Alpha occ. eigenvalues -- -0.71952 -0.58337 -0.55127 -0.50682 -0.49084 Alpha occ. eigenvalues -- -0.46203 -0.44366 -0.43166 -0.40443 -0.37557 Alpha occ. eigenvalues -- -0.35544 -0.31652 -0.29384 -0.28139 Alpha virt. eigenvalues -- 0.04297 0.08740 0.11158 0.11851 0.13749 Alpha virt. eigenvalues -- 0.14132 0.15595 0.16162 0.16898 0.24353 Alpha virt. eigenvalues -- 0.36069 0.37464 0.49745 0.50377 0.51001 Alpha virt. eigenvalues -- 0.53873 0.54383 0.56734 0.59724 0.62327 Alpha virt. eigenvalues -- 0.66098 0.72284 0.82442 0.83121 0.83897 Alpha virt. eigenvalues -- 0.84154 0.87373 0.88488 0.91746 0.95228 Alpha virt. eigenvalues -- 0.98066 1.00388 1.01074 1.05027 1.08147 Alpha virt. eigenvalues -- 1.12509 1.12717 1.31319 1.34678 1.37475 Alpha virt. eigenvalues -- 1.47813 1.50915 1.51723 1.52482 1.56549 Alpha virt. eigenvalues -- 1.66112 1.74330 1.78917 1.81846 1.85816 Alpha virt. eigenvalues -- 1.88782 1.97310 2.01698 2.04216 2.04564 Alpha virt. eigenvalues -- 2.07669 2.10480 2.14023 2.18223 2.25701 Alpha virt. eigenvalues -- 2.26067 2.32314 2.33353 2.57397 2.59787 Alpha virt. eigenvalues -- 2.63037 2.71482 2.76376 2.79704 2.95566 Alpha virt. eigenvalues -- 3.16725 3.18568 3.96563 4.04838 4.21095 Alpha virt. eigenvalues -- 4.27733 4.29601 4.36134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.165966 0.310888 -0.085108 -0.068580 0.003804 -0.000028 2 C 0.310888 4.106155 0.265853 0.580394 -0.022605 -0.004660 3 O -0.085108 0.265853 8.239896 -0.080383 0.215344 -0.031232 4 O -0.068580 0.580394 -0.080383 8.022994 0.003731 0.005524 5 C 0.003804 -0.022605 0.215344 0.003731 4.886513 0.375756 6 H -0.000028 -0.004660 -0.031232 0.005524 0.375756 0.542687 7 H -0.000039 0.004818 -0.033131 0.000753 0.372767 -0.031357 8 H -0.000028 -0.004659 -0.031237 0.005529 0.375755 -0.035619 9 C 0.212693 -0.023054 -0.001479 0.002948 0.000140 0.000030 10 H -0.030329 -0.005607 0.004688 -0.000057 -0.000128 -0.000035 11 H -0.031123 0.003132 0.000509 -0.000054 -0.000006 0.000002 12 H -0.030336 -0.005600 0.004691 -0.000057 -0.000128 0.000015 7 8 9 10 11 12 1 O -0.000039 -0.000028 0.212693 -0.030329 -0.031123 -0.030336 2 C 0.004818 -0.004659 -0.023054 -0.005607 0.003132 -0.005600 3 O -0.033131 -0.031237 -0.001479 0.004688 0.000509 0.004691 4 O 0.000753 0.005529 0.002948 -0.000057 -0.000054 -0.000057 5 C 0.372767 0.375755 0.000140 -0.000128 -0.000006 -0.000128 6 H -0.031357 -0.035619 0.000030 -0.000035 0.000002 0.000015 7 H 0.561116 -0.031359 -0.000095 0.000041 -0.000001 0.000041 8 H -0.031359 0.542683 0.000030 0.000015 0.000002 -0.000035 9 C -0.000095 0.000030 4.896241 0.369916 0.380737 0.369913 10 H 0.000041 0.000015 0.369916 0.570701 -0.031255 -0.039711 11 H -0.000001 0.000002 0.380737 -0.031255 0.534176 -0.031258 12 H 0.000041 -0.000035 0.369913 -0.039711 -0.031258 0.570702 Mulliken atomic charges: 1 1 O -0.447782 2 C 0.794945 3 O -0.468410 4 O -0.472742 5 C -0.210943 6 H 0.178919 7 H 0.156446 8 H 0.178924 9 C -0.208019 10 H 0.161760 11 H 0.175140 12 H 0.161762 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.447782 2 C 0.794945 3 O -0.468410 4 O -0.472742 5 C 0.303346 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.290643 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.821409 2 C 1.488365 3 O -0.815747 4 O -0.745787 5 C 0.501714 6 H -0.015921 7 H -0.014114 8 H -0.015925 9 C 0.508449 10 H -0.030958 11 H -0.007705 12 H -0.030964 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.821409 2 C 1.488365 3 O -0.815747 4 O -0.745787 5 C 0.455755 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.438822 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 590.6324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1466 Y= -3.3187 Z= -0.0004 Tot= 3.3219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3146 YY= -39.5754 ZZ= -33.8511 XY= -0.6434 XZ= 0.0002 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5991 YY= -5.6617 ZZ= 0.0626 XY= -0.6434 XZ= 0.0002 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1761 YYY= -6.0871 ZZZ= 0.0000 XYY= -1.8565 XXY= -8.2419 XXZ= 0.0007 XZZ= 0.7371 YZZ= 1.2735 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.4102 YYYY= -214.7524 ZZZZ= -41.4382 XXXY= -0.8496 XXXZ= -0.0016 YYYX= -8.1250 YYYZ= -0.0001 ZZZX= 0.0004 ZZZY= 0.0006 XXYY= -113.7062 XXZZ= -85.8696 YYZZ= -40.9543 XXYZ= -0.0001 YYXZ= 0.0004 ZZXY= 1.6332 N-N= 2.527267505512D+02 E-N=-1.310428694381D+03 KE= 3.405937184727D+02 Exact polarizability: 50.460 1.951 41.597 0.000 0.000 29.962 Approx polarizability: 61.602 5.705 62.448 0.001 0.002 40.510 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000931761 -0.001040796 -0.000022464 2 6 0.000842957 0.003489749 0.000079291 3 8 0.000580406 -0.001907415 -0.000021687 4 8 -0.000858898 -0.002160612 -0.000030964 5 6 -0.000309955 0.000629835 -0.000001798 6 1 0.000069292 0.000053056 0.000124150 7 1 0.000061067 -0.000176546 -0.000000610 8 1 0.000066956 0.000054253 -0.000123948 9 6 0.000404414 0.001082528 -0.000000435 10 1 0.000000897 -0.000052831 -0.000135435 11 1 0.000072013 0.000079874 -0.000000634 12 1 0.000002614 -0.000051095 0.000134535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489749 RMS 0.000852968 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.7267505512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 252.7267505512 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) = -343.603096499 A.U. after 8 cycles Convg = 0.4304D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20169 -19.19568 -19.12799 -10.35564 -10.24805 Alpha occ. eigenvalues -- -10.24757 -1.13789 -1.05127 -1.01568 -0.74430 Alpha occ. eigenvalues -- -0.71790 -0.58215 -0.55030 -0.50624 -0.49048 Alpha occ. eigenvalues -- -0.46033 -0.44169 -0.43232 -0.40378 -0.37465 Alpha occ. eigenvalues -- -0.35503 -0.31566 -0.29472 -0.28301 Alpha virt. eigenvalues -- 0.04220 0.08928 0.11394 0.12116 0.13951 Alpha virt. eigenvalues -- 0.14434 0.15803 0.16506 0.17053 0.24372 Alpha virt. eigenvalues -- 0.36043 0.37419 0.49838 0.50428 0.51188 Alpha virt. eigenvalues -- 0.54028 0.54609 0.56640 0.59791 0.62340 Alpha virt. eigenvalues -- 0.66233 0.72307 0.82687 0.83367 0.83986 Alpha virt. eigenvalues -- 0.84311 0.87182 0.88674 0.91870 0.95366 Alpha virt. eigenvalues -- 0.98050 1.00277 1.01248 1.05087 1.08124 Alpha virt. eigenvalues -- 1.12433 1.12672 1.31329 1.34700 1.37467 Alpha virt. eigenvalues -- 1.47847 1.50968 1.51794 1.52527 1.56651 Alpha virt. eigenvalues -- 1.66065 1.74278 1.78898 1.81649 1.85725 Alpha virt. eigenvalues -- 1.88682 1.97389 2.01769 2.04267 2.04673 Alpha virt. eigenvalues -- 2.07810 2.10637 2.14046 2.18262 2.25833 Alpha virt. eigenvalues -- 2.26231 2.32459 2.33478 2.57382 2.59838 Alpha virt. eigenvalues -- 2.63067 2.71381 2.76359 2.79759 2.95354 Alpha virt. eigenvalues -- 3.16691 3.18503 3.96542 4.04915 4.21079 Alpha virt. eigenvalues -- 4.27842 4.29646 4.36107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.170027 0.312227 -0.085199 -0.068809 0.003755 -0.000031 2 C 0.312227 4.102955 0.268904 0.580168 -0.022673 -0.004838 3 O -0.085199 0.268904 8.233420 -0.080582 0.215081 -0.030805 4 O -0.068809 0.580168 -0.080582 8.031702 0.003353 0.005476 5 C 0.003755 -0.022673 0.215081 0.003353 4.887070 0.376755 6 H -0.000031 -0.004838 -0.030805 0.005476 0.376755 0.536740 7 H -0.000039 0.004761 -0.032522 0.000736 0.374918 -0.029966 8 H -0.000028 -0.004950 -0.031669 0.005618 0.373212 -0.036330 9 C 0.211058 -0.023315 -0.001447 0.002899 0.000145 0.000028 10 H -0.029821 -0.005326 0.004528 -0.000055 -0.000121 -0.000035 11 H -0.031231 0.003123 0.000510 -0.000055 -0.000006 0.000002 12 H -0.030619 -0.005644 0.004690 -0.000054 -0.000123 0.000015 7 8 9 10 11 12 1 O -0.000039 -0.000028 0.211058 -0.029821 -0.031231 -0.030619 2 C 0.004761 -0.004950 -0.023315 -0.005326 0.003123 -0.005644 3 O -0.032522 -0.031669 -0.001447 0.004528 0.000510 0.004690 4 O 0.000736 0.005618 0.002899 -0.000055 -0.000055 -0.000054 5 C 0.374918 0.373212 0.000145 -0.000121 -0.000006 -0.000123 6 H -0.029966 -0.036330 0.000028 -0.000035 0.000002 0.000015 7 H 0.548395 -0.031659 -0.000090 0.000039 -0.000001 0.000040 8 H -0.031659 0.557075 0.000031 0.000015 0.000002 -0.000036 9 C -0.000090 0.000031 4.899011 0.373131 0.380003 0.369230 10 H 0.000039 0.000015 0.373131 0.552416 -0.030213 -0.038559 11 H -0.000001 0.000002 0.380003 -0.030213 0.536490 -0.031893 12 H 0.000040 -0.000036 0.369230 -0.038559 -0.031893 0.573279 Mulliken atomic charges: 1 1 O -0.451289 2 C 0.794606 3 O -0.464908 4 O -0.480398 5 C -0.211365 6 H 0.182989 7 H 0.165388 8 H 0.168718 9 C -0.210684 10 H 0.174000 11 H 0.173270 12 H 0.159673 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.451289 2 C 0.794606 3 O -0.464908 4 O -0.480398 5 C 0.305730 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.296259 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.826527 2 C 1.490381 3 O -0.812670 4 O -0.755738 5 C 0.501696 6 H -0.012322 7 H -0.006465 8 H -0.024063 9 C 0.506887 10 H -0.020208 11 H -0.008780 12 H -0.032190 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.826527 2 C 1.490381 3 O -0.812670 4 O -0.755738 5 C 0.458845 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.445708 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 590.5389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1561 Y= -3.5181 Z= -0.1441 Tot= 3.5245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2746 YY= -39.5046 ZZ= -33.8362 XY= -0.7082 XZ= -0.0238 YZ= 0.0570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5972 YY= -5.6328 ZZ= 0.0356 XY= -0.7082 XZ= -0.0238 YZ= 0.0570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1046 YYY= -6.8782 ZZZ= -0.2653 XYY= -1.8210 XXY= -8.8175 XXZ= -0.5350 XZZ= 0.6581 YZZ= 1.1534 YYZ= -0.1903 XYZ= -0.0679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.3045 YYYY= -214.3630 ZZZZ= -41.3877 XXXY= -1.1911 XXXZ= -0.3143 YYYX= -8.5960 YYYZ= 0.1565 ZZZX= -0.0575 ZZZY= 0.1525 XXYY= -112.9018 XXZZ= -85.8673 YYZZ= -40.8509 XXYZ= 0.2910 YYXZ= 0.0770 ZZXY= 1.6778 N-N= 2.527267505512D+02 E-N=-1.310455868965D+03 KE= 3.405944126460D+02 Exact polarizability: 50.438 1.936 41.470 0.040 -0.033 29.929 Approx polarizability: 61.550 5.619 62.231 0.051 -0.047 40.464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000078699 0.000144876 0.000561445 2 6 0.000117390 0.000126327 -0.000757951 3 8 0.000039523 -0.000036504 0.000507474 4 8 -0.000238803 -0.000230535 0.000698507 5 6 0.000060583 -0.000028990 -0.000573152 6 1 -0.000015580 -0.000157149 0.000136904 7 1 0.000030120 0.000037915 -0.000145632 8 1 0.000035700 0.000101098 0.000079504 9 6 0.000003174 -0.000023504 -0.000618961 10 1 -0.000115816 0.000125115 0.000149981 11 1 0.000068695 0.000023253 -0.000152115 12 1 0.000093714 -0.000081900 0.000113999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757951 RMS 0.000274637 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.7267505512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 252.7267505512 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) = -343.603095930 A.U. after 8 cycles Convg = 0.3944D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20169 -19.19568 -19.12799 -10.35564 -10.24805 Alpha occ. eigenvalues -- -10.24757 -1.13789 -1.05127 -1.01568 -0.74430 Alpha occ. eigenvalues -- -0.71790 -0.58215 -0.55030 -0.50624 -0.49048 Alpha occ. eigenvalues -- -0.46033 -0.44169 -0.43232 -0.40378 -0.37465 Alpha occ. eigenvalues -- -0.35503 -0.31566 -0.29472 -0.28301 Alpha virt. eigenvalues -- 0.04220 0.08928 0.11394 0.12116 0.13951 Alpha virt. eigenvalues -- 0.14434 0.15803 0.16506 0.17052 0.24373 Alpha virt. eigenvalues -- 0.36043 0.37419 0.49838 0.50428 0.51188 Alpha virt. eigenvalues -- 0.54028 0.54609 0.56640 0.59791 0.62340 Alpha virt. eigenvalues -- 0.66233 0.72307 0.82688 0.83367 0.83986 Alpha virt. eigenvalues -- 0.84311 0.87182 0.88674 0.91870 0.95366 Alpha virt. eigenvalues -- 0.98050 1.00277 1.01248 1.05087 1.08124 Alpha virt. eigenvalues -- 1.12431 1.12673 1.31329 1.34700 1.37467 Alpha virt. eigenvalues -- 1.47847 1.50968 1.51793 1.52527 1.56651 Alpha virt. eigenvalues -- 1.66065 1.74278 1.78898 1.81649 1.85725 Alpha virt. eigenvalues -- 1.88682 1.97389 2.01769 2.04267 2.04673 Alpha virt. eigenvalues -- 2.07810 2.10637 2.14046 2.18262 2.25833 Alpha virt. eigenvalues -- 2.26232 2.32459 2.33478 2.57382 2.59838 Alpha virt. eigenvalues -- 2.63067 2.71380 2.76359 2.79759 2.95354 Alpha virt. eigenvalues -- 3.16691 3.18503 3.96542 4.04915 4.21079 Alpha virt. eigenvalues -- 4.27842 4.29646 4.36106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.170027 0.312225 -0.085199 -0.068809 0.003755 -0.000028 2 C 0.312225 4.102970 0.268903 0.580165 -0.022673 -0.004951 3 O -0.085199 0.268903 8.233422 -0.080582 0.215080 -0.031664 4 O -0.068809 0.580165 -0.080582 8.031701 0.003353 0.005614 5 C 0.003755 -0.022673 0.215080 0.003353 4.887071 0.373214 6 H -0.000028 -0.004951 -0.031664 0.005614 0.373214 0.557077 7 H -0.000039 0.004761 -0.032522 0.000736 0.374918 -0.031657 8 H -0.000031 -0.004836 -0.030810 0.005480 0.376753 -0.036329 9 C 0.211057 -0.023314 -0.001447 0.002899 0.000145 0.000031 10 H -0.030612 -0.005652 0.004688 -0.000054 -0.000123 -0.000036 11 H -0.031231 0.003123 0.000510 -0.000055 -0.000006 0.000002 12 H -0.029828 -0.005319 0.004530 -0.000055 -0.000121 0.000015 7 8 9 10 11 12 1 O -0.000039 -0.000031 0.211057 -0.030612 -0.031231 -0.029828 2 C 0.004761 -0.004836 -0.023314 -0.005652 0.003123 -0.005319 3 O -0.032522 -0.030810 -0.001447 0.004688 0.000510 0.004530 4 O 0.000736 0.005480 0.002899 -0.000054 -0.000055 -0.000055 5 C 0.374918 0.376753 0.000145 -0.000123 -0.000006 -0.000121 6 H -0.031657 -0.036329 0.000031 -0.000036 0.000002 0.000015 7 H 0.548394 -0.029967 -0.000090 0.000040 -0.000001 0.000039 8 H -0.029967 0.536736 0.000028 0.000015 0.000002 -0.000035 9 C -0.000090 0.000028 4.899010 0.369232 0.380004 0.373129 10 H 0.000040 0.000015 0.369232 0.573281 -0.031890 -0.038559 11 H -0.000001 0.000002 0.380004 -0.031890 0.536488 -0.030216 12 H 0.000039 -0.000035 0.373129 -0.038559 -0.030216 0.552417 Mulliken atomic charges: 1 1 O -0.451286 2 C 0.794597 3 O -0.464907 4 O -0.480394 5 C -0.211365 6 H 0.168714 7 H 0.165389 8 H 0.182994 9 C -0.210684 10 H 0.159670 11 H 0.173271 12 H 0.174002 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.451286 2 C 0.794597 3 O -0.464907 4 O -0.480394 5 C 0.305731 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.296259 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.826525 2 C 1.490374 3 O -0.812670 4 O -0.755734 5 C 0.501696 6 H -0.024059 7 H -0.006465 8 H -0.012326 9 C 0.506887 10 H -0.032186 11 H -0.008779 12 H -0.020214 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.826525 2 C 1.490374 3 O -0.812670 4 O -0.755734 5 C 0.458846 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.445709 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 590.5389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1561 Y= -3.5181 Z= 0.1434 Tot= 3.5245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2746 YY= -39.5046 ZZ= -33.8362 XY= -0.7082 XZ= 0.0242 YZ= -0.0582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5972 YY= -5.6328 ZZ= 0.0356 XY= -0.7082 XZ= 0.0242 YZ= -0.0582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1047 YYY= -6.8782 ZZZ= 0.2653 XYY= -1.8210 XXY= -8.8175 XXZ= 0.5365 XZZ= 0.6582 YZZ= 1.1534 YYZ= 0.1909 XYZ= 0.0677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.3044 YYYY= -214.3629 ZZZZ= -41.3877 XXXY= -1.1912 XXXZ= 0.3112 YYYX= -8.5960 YYYZ= -0.1567 ZZZX= 0.0583 ZZZY= -0.1514 XXYY= -112.9017 XXZZ= -85.8673 YYZZ= -40.8509 XXYZ= -0.2912 YYXZ= -0.0762 ZZXY= 1.6778 N-N= 2.527267505512D+02 E-N=-1.310455873067D+03 KE= 3.405944149705D+02 Exact polarizability: 50.438 1.936 41.470 -0.040 0.033 29.929 Approx polarizability: 61.550 5.619 62.231 -0.049 0.051 40.464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000078652 0.000144978 -0.000606684 2 6 0.000117097 0.000126058 0.000916780 3 8 0.000039405 -0.000036563 -0.000551246 4 8 -0.000238631 -0.000230273 -0.000759977 5 6 0.000060725 -0.000029003 0.000569547 6 1 0.000038071 0.000099873 -0.000079295 7 1 0.000030113 0.000037936 0.000144399 8 1 -0.000017931 -0.000155938 -0.000136703 9 6 0.000003187 -0.000023573 0.000618098 10 1 0.000092010 -0.000083654 -0.000114954 11 1 0.000068745 0.000023231 0.000150852 12 1 -0.000114139 0.000126928 -0.000150817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916780 RMS 0.000296460 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= 2 J= 1 Difference= 1.1413075256D-04 Isotropic polarizability= 40.61 Bohr**3. 1 2 3 1 0.504382D+02 2 0.193591D+01 0.414700D+02 3 0.185047D-03 0.328468D-03 0.299286D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.9817744602D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 26 D= 7.0148891791D-04 Max difference in off-diagonal hyperpolarizabilities= 6.9922222642D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.119923D+02 K= 2 block: 1 2 1 -0.113003D+02 2 -0.809120D+01 -0.665819D+02 K= 3 block: 1 2 3 1 -0.110208D-01 2 -0.340093D-02 -0.244120D-02 3 0.213160D+02 -0.174280D+02 -0.811180D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0009 -0.0008 6.1692 17.1312 20.1964 Low frequencies --- 116.2359 138.7081 155.7628 Diagonal vibrational polarizability: 15.7349898 8.5389155 9.6851345 Diagonal vibrational hyperpolarizability: -9.4883058 -29.8861207 0.0029943 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 -- 116.2348 138.6978 155.7615 Red. masses -- 1.3357 2.0128 1.3963 Frc consts -- 0.0106 0.0228 0.0200 IR Inten -- 2.3038 0.8025 2.0917 Raman Activ -- 0.0503 0.0744 0.0436 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 0.02 2 6 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 3 8 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.13 4 8 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.01 5 6 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.10 6 1 -0.12 -0.45 -0.38 0.04 -0.32 -0.17 0.14 -0.21 0.05 7 1 0.00 0.00 0.43 0.00 0.00 0.37 0.00 0.00 0.38 8 1 0.12 0.45 -0.38 -0.04 0.32 -0.17 -0.14 0.21 0.05 9 6 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 0.03 10 1 0.04 0.09 -0.14 0.16 -0.30 0.37 -0.36 0.21 -0.21 11 1 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 0.51 12 1 -0.04 -0.09 -0.14 -0.16 0.30 0.37 0.36 -0.21 -0.21 4 5 6 A A A Frequencies -- 209.0695 241.5455 348.0251 Red. masses -- 2.3061 3.0850 3.9115 Frc consts -- 0.0594 0.1060 0.2791 IR Inten -- 0.0118 7.8447 6.5050 Raman Activ -- 0.3705 0.6864 1.0679 Depolar (P) -- 0.7500 0.7155 0.0896 Depolar (U) -- 0.8571 0.8342 0.1645 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.21 -0.01 0.03 0.00 0.03 -0.09 0.00 2 6 0.00 0.00 -0.03 -0.01 0.12 0.00 0.04 0.03 0.00 3 8 0.00 0.00 -0.16 -0.08 0.09 0.00 0.17 0.07 0.00 4 8 0.00 0.00 -0.08 -0.02 0.13 0.00 -0.19 0.17 0.00 5 6 0.00 0.00 0.10 -0.12 -0.21 0.00 0.16 -0.22 0.00 6 1 0.17 -0.08 0.13 0.00 -0.32 0.00 0.29 -0.33 -0.01 7 1 0.00 0.00 0.24 -0.35 -0.27 0.00 -0.09 -0.28 0.00 8 1 -0.17 0.08 0.13 0.00 -0.32 0.00 0.28 -0.33 0.01 9 6 0.00 0.00 -0.04 0.23 -0.12 0.00 -0.19 0.05 0.00 10 1 0.43 -0.08 0.13 0.36 -0.07 0.00 -0.33 0.00 0.00 11 1 0.00 0.00 -0.57 0.18 -0.35 0.00 -0.14 0.27 0.00 12 1 -0.43 0.08 0.13 0.36 -0.07 0.00 -0.33 0.00 0.00 7 8 9 A A A Frequencies -- 578.6890 641.0144 773.9652 Red. masses -- 6.3221 5.6227 11.9163 Frc consts -- 1.2474 1.3612 4.2057 IR Inten -- 17.2293 2.4497 30.2659 Raman Activ -- 2.9454 4.2789 0.2729 Depolar (P) -- 0.5823 0.4610 0.7500 Depolar (U) -- 0.7360 0.6311 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.22 0.00 0.34 -0.20 0.00 0.00 0.00 -0.18 2 6 0.07 0.17 0.00 0.16 -0.03 0.00 0.00 0.00 0.89 3 8 -0.04 0.24 0.00 -0.13 -0.12 0.00 0.00 0.00 -0.21 4 8 0.35 0.03 0.00 -0.13 0.17 0.00 0.00 0.00 -0.26 5 6 -0.13 0.05 0.00 -0.26 0.07 0.00 0.00 0.00 -0.01 6 1 -0.03 -0.02 0.00 -0.36 0.18 0.01 0.14 -0.02 0.03 7 1 -0.30 0.01 0.00 0.04 0.14 0.00 0.00 0.00 0.09 8 1 -0.03 -0.02 0.00 -0.36 0.18 -0.01 -0.14 0.02 0.03 9 6 -0.25 -0.24 0.00 0.07 0.07 0.00 0.00 0.00 -0.02 10 1 -0.40 -0.28 -0.01 -0.18 -0.02 -0.01 -0.05 -0.05 0.00 11 1 -0.17 0.07 0.00 0.17 0.47 0.00 0.00 0.00 0.05 12 1 -0.40 -0.28 0.01 -0.18 -0.02 0.01 0.05 0.05 0.00 10 11 12 A A A Frequencies -- 877.6472 1060.6417 1132.2471 Red. masses -- 5.6030 7.4010 5.4783 Frc consts -- 2.5428 4.9054 4.1379 IR Inten -- 1.5577 47.9865 66.9468 Raman Activ -- 13.1710 2.1771 1.3255 Depolar (P) -- 0.1371 0.6418 0.4954 Depolar (U) -- 0.2411 0.7818 0.6625 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 -0.14 0.00 0.06 0.29 0.00 0.24 0.24 0.00 2 6 -0.11 -0.15 0.00 0.18 -0.14 0.00 0.01 -0.09 0.00 3 8 0.10 0.33 0.00 0.36 0.00 0.00 -0.24 0.09 0.00 4 8 -0.10 -0.27 0.00 -0.08 -0.01 0.00 -0.11 -0.09 0.00 5 6 -0.13 0.06 0.00 -0.39 0.03 0.00 0.20 0.07 0.00 6 1 0.13 -0.18 -0.02 -0.24 -0.02 0.03 0.27 -0.13 -0.06 7 1 -0.66 -0.07 0.00 -0.28 0.05 0.00 -0.38 -0.06 0.00 8 1 0.13 -0.18 0.02 -0.24 -0.02 -0.03 0.27 -0.13 0.06 9 6 0.14 0.19 0.00 -0.18 -0.20 0.00 -0.06 -0.27 0.00 10 1 0.02 0.12 0.00 0.09 -0.08 0.00 -0.25 -0.23 -0.06 11 1 0.16 0.27 0.00 -0.24 -0.47 0.00 0.10 0.30 0.00 12 1 0.02 0.12 0.00 0.09 -0.08 0.00 -0.25 -0.23 0.06 13 14 15 A A A Frequencies -- 1182.7948 1190.3240 1209.0433 Red. masses -- 1.2584 1.2658 1.5280 Frc consts -- 1.0372 1.0567 1.3160 IR Inten -- 0.5943 0.8940 55.2472 Raman Activ -- 5.4091 5.0317 5.5897 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.06 0.00 0.00 0.00 -0.04 0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.06 0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.06 0.08 -0.02 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.13 -0.05 -0.04 0.00 6 1 0.00 0.00 0.00 -0.65 -0.03 -0.17 -0.07 0.06 0.04 7 1 0.00 0.00 0.00 0.00 0.00 -0.28 0.23 0.02 0.00 8 1 0.00 0.00 0.00 0.65 0.03 -0.17 -0.07 0.06 -0.04 9 6 0.00 0.00 -0.13 0.00 0.00 0.00 0.11 -0.07 0.00 10 1 -0.28 -0.59 0.17 0.00 0.00 0.00 -0.38 -0.13 -0.10 11 1 0.00 0.00 0.28 0.00 0.00 -0.01 0.31 0.66 0.00 12 1 0.28 0.59 0.17 0.00 0.00 0.00 -0.38 -0.13 0.10 16 17 18 A A A Frequencies -- 1224.7321 1303.3820 1488.4149 Red. masses -- 1.6293 4.6199 1.1459 Frc consts -- 1.4399 4.6240 1.4957 IR Inten -- 58.3325 546.8700 7.4377 Raman Activ -- 3.0713 2.2768 3.7025 Depolar (P) -- 0.4452 0.4896 0.6039 Depolar (U) -- 0.6161 0.6573 0.7530 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.01 0.00 -0.25 0.01 0.00 0.01 0.01 0.00 2 6 -0.03 0.04 0.00 0.38 -0.23 0.00 0.02 0.01 0.00 3 8 0.03 -0.13 0.00 -0.08 0.06 0.00 -0.03 0.01 0.00 4 8 0.02 0.04 0.00 -0.01 0.06 0.00 -0.01 -0.02 0.00 5 6 -0.03 0.15 0.00 0.05 0.03 0.00 -0.08 0.02 0.00 6 1 0.34 -0.33 -0.10 -0.15 0.04 -0.07 0.37 -0.23 0.06 7 1 -0.68 -0.01 0.00 -0.35 -0.05 0.00 0.56 0.16 0.00 8 1 0.34 -0.33 0.10 -0.15 0.04 0.07 0.37 -0.23 -0.06 9 6 0.03 0.00 0.00 0.14 0.05 0.00 0.03 0.04 0.00 10 1 -0.06 0.00 -0.02 -0.45 -0.21 -0.02 -0.22 -0.15 0.05 11 1 0.06 0.12 0.00 0.11 0.02 0.00 -0.07 -0.34 0.00 12 1 -0.06 0.00 0.02 -0.45 -0.21 0.02 -0.22 -0.15 -0.05 19 20 21 A A A Frequencies -- 1512.2523 1514.7896 1519.2398 Red. masses -- 1.0480 1.2467 1.0487 Frc consts -- 1.4121 1.6855 1.4262 IR Inten -- 5.5763 34.6785 5.9728 Raman Activ -- 17.8174 10.5950 20.0814 Depolar (P) -- 0.7500 0.7414 0.7500 Depolar (U) -- 0.8571 0.8515 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.05 0.02 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.07 0.05 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.06 0.04 -0.02 0.00 0.00 0.00 0.00 6 1 -0.26 0.40 0.07 -0.16 0.19 0.03 0.01 -0.01 0.00 7 1 0.00 0.00 0.73 -0.34 -0.11 0.00 0.00 0.00 -0.01 8 1 0.26 -0.39 0.07 -0.16 0.20 -0.03 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.04 0.07 0.00 0.00 0.00 0.06 10 1 -0.01 0.00 0.00 -0.31 -0.33 0.16 -0.47 -0.04 -0.07 11 1 0.00 0.00 -0.01 -0.11 -0.50 0.00 0.00 0.00 -0.73 12 1 0.01 0.00 0.00 -0.31 -0.33 -0.16 0.47 0.04 -0.07 22 23 24 A A A Frequencies -- 1524.7546 1528.3401 1865.2440 Red. masses -- 1.0461 1.0603 11.7509 Frc consts -- 1.4330 1.4592 24.0875 IR Inten -- 16.3919 11.4996 419.1445 Raman Activ -- 15.6692 9.3164 4.9915 Depolar (P) -- 0.7411 0.7496 0.2727 Depolar (U) -- 0.8513 0.8569 0.4286 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.05 -0.04 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 0.67 0.00 3 8 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.07 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.41 0.00 5 6 0.01 0.03 0.00 -0.04 -0.04 0.00 0.03 0.00 0.00 6 1 -0.19 -0.24 -0.23 0.33 0.32 0.34 -0.10 0.10 -0.03 7 1 0.14 0.05 0.00 -0.14 -0.05 0.00 -0.21 -0.04 0.00 8 1 -0.19 -0.24 0.23 0.33 0.32 -0.34 -0.10 0.10 0.03 9 6 -0.03 0.04 0.00 -0.02 0.02 0.00 -0.03 -0.01 0.00 10 1 0.21 -0.39 0.33 0.19 -0.22 0.20 0.06 0.07 -0.04 11 1 0.05 0.26 0.00 0.05 0.25 0.00 -0.04 0.04 0.00 12 1 0.22 -0.39 -0.33 0.19 -0.22 -0.20 0.06 0.07 0.04 25 26 27 A A A Frequencies -- 3071.7901 3078.7928 3147.3976 Red. masses -- 1.0297 1.0290 1.1082 Frc consts -- 5.7248 5.7467 6.4678 IR Inten -- 31.2555 28.3489 24.8419 Raman Activ -- 103.5831 103.9915 46.6012 Depolar (P) -- 0.0098 0.0082 0.7500 Depolar (U) -- 0.0193 0.0162 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 6 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.22 -0.28 0.51 -0.01 -0.01 0.02 7 1 0.00 -0.01 0.00 -0.11 0.47 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.22 -0.28 -0.51 0.01 0.01 0.02 9 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.10 10 1 -0.14 0.33 0.52 0.00 0.01 0.01 0.17 -0.37 -0.57 11 1 0.43 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.02 12 1 -0.14 0.33 -0.52 0.00 0.01 -0.01 -0.17 0.37 -0.57 28 29 30 A A A Frequencies -- 3156.9365 3174.9178 3182.4885 Red. masses -- 1.1081 1.1068 1.1078 Frc consts -- 6.5068 6.5731 6.6104 IR Inten -- 20.5465 20.9611 16.4918 Raman Activ -- 46.0453 85.4790 62.3882 Depolar (P) -- 0.7500 0.6311 0.7056 Depolar (U) -- 0.8571 0.7738 0.8274 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.10 0.00 6 1 0.25 0.33 -0.57 0.00 0.00 0.00 -0.11 -0.14 0.28 7 1 0.00 0.00 0.02 0.00 -0.01 0.00 0.19 -0.86 0.00 8 1 -0.25 -0.33 -0.57 0.00 0.00 0.00 -0.11 -0.14 -0.28 9 6 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.02 -0.06 0.15 0.26 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.86 0.24 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.02 -0.06 0.15 -0.26 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 90.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 278.98095 611.06709 867.17488 X 0.99998 0.00572 0.00000 Y -0.00572 0.99998 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.31046 0.14174 0.09988 Rotational constants (GHZ): 6.46905 2.95343 2.08117 Zero-point vibrational energy 252108.0 (Joules/Mol) 60.25527 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 167.24 199.55 224.11 300.80 347.53 (Kelvin) 500.73 832.60 922.28 1113.56 1262.74 1526.02 1629.05 1701.78 1712.61 1739.54 1762.11 1875.27 2141.49 2175.79 2179.44 2185.84 2193.78 2198.94 2683.67 4419.62 4429.69 4528.40 4542.12 4567.99 4578.89 Zero-point correction= 0.096023 (Hartree/Particle) Thermal correction to Energy= 0.102878 Thermal correction to Enthalpy= 0.103822 Thermal correction to Gibbs Free Energy= 0.065268 Sum of electronic and zero-point Energies= -343.507020 Sum of electronic and thermal Energies= -343.500165 Sum of electronic and thermal Enthalpies= -343.499221 Sum of electronic and thermal Free Energies= -343.537775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.557 22.120 81.145 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.405 Rotational 0.889 2.981 26.494 Vibrational 62.780 16.158 15.245 Vibration 1 0.608 1.936 3.162 Vibration 2 0.614 1.915 2.822 Vibration 3 0.620 1.896 2.601 Vibration 4 0.642 1.827 2.052 Vibration 5 0.658 1.777 1.791 Vibration 6 0.726 1.579 1.175 Vibration 7 0.935 1.077 0.488 Q Log10(Q) Ln(Q) Total Bot 0.952633D-30 -30.021074 -69.126078 Total V=0 0.140053D+15 14.146293 32.573044 Vib (Bot) 0.206132D-42 -42.685854 -98.287811 Vib (Bot) 1 0.175965D+01 0.245427 0.565118 Vib (Bot) 2 0.146655D+01 0.166296 0.382910 Vib (Bot) 3 0.129959D+01 0.113806 0.262047 Vib (Bot) 4 0.950355D+00 -0.022114 -0.050920 Vib (Bot) 5 0.811203D+00 -0.090871 -0.209237 Vib (Bot) 6 0.530811D+00 -0.275060 -0.633349 Vib (Bot) 7 0.263669D+00 -0.578941 -1.333062 Vib (V=0) 0.303049D+02 1.481513 3.411311 Vib (V=0) 1 0.232931D+01 0.367228 0.845573 Vib (V=0) 2 0.204944D+01 0.311635 0.717566 Vib (V=0) 3 0.189245D+01 0.277025 0.637875 Vib (V=0) 4 0.157386D+01 0.196966 0.453531 Vib (V=0) 5 0.145292D+01 0.162241 0.373573 Vib (V=0) 6 0.122922D+01 0.089629 0.206379 Vib (V=0) 7 0.106526D+01 0.027456 0.063221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335775D+08 7.526048 17.329367 Rotational 0.137636D+06 5.138731 11.832366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000147766 0.000022635 -0.000074334 2 6 -0.000123647 -0.000079399 0.000119385 3 8 0.000037231 0.000021884 0.000037159 4 8 0.000226132 0.000030699 -0.000243801 5 6 0.000025129 0.000001802 0.000065370 6 1 0.000031338 -0.000037633 0.000008430 7 1 -0.000037505 0.000000623 0.000030694 8 1 0.000030078 0.000037423 0.000006093 9 6 0.000030951 0.000000429 0.000004618 10 1 -0.000024178 -0.000026490 -0.000012457 11 1 -0.000021846 0.000000638 0.000069575 12 1 -0.000025918 0.000027389 -0.000010731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243801 RMS 0.000074503 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000148( 1) 0.000023( 13) -0.000074( 25) 2 C -0.000124( 2) -0.000079( 14) 0.000119( 26) 3 O 0.000037( 3) 0.000022( 15) 0.000037( 27) 4 O 0.000226( 4) 0.000031( 16) -0.000244( 28) 5 C 0.000025( 5) 0.000002( 17) 0.000065( 29) 6 H 0.000031( 6) -0.000038( 18) 0.000008( 30) 7 H -0.000038( 7) 0.000001( 19) 0.000031( 31) 8 H 0.000030( 8) 0.000037( 20) 0.000006( 32) 9 C 0.000031( 9) 0.000000( 21) 0.000005( 33) 10 H -0.000024( 10) -0.000026( 22) -0.000012( 34) 11 H -0.000022( 11) 0.000001( 23) 0.000070( 35) 12 H -0.000026( 12) 0.000027( 24) -0.000011( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000243801 RMS 0.000074503 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 --- 0.00065 0.00108 0.00444 0.00735 0.01022 Eigenvalues --- 0.02102 0.05735 0.07509 0.08971 0.09254 Eigenvalues --- 0.09656 0.10983 0.12507 0.13152 0.13850 Eigenvalues --- 0.15484 0.21660 0.25668 0.29415 0.39070 Eigenvalues --- 0.42213 0.55672 0.68127 0.76620 0.79073 Eigenvalues --- 0.80683 0.83081 0.88251 0.90063 1.75102 Angle between quadratic step and forces= 69.53 degrees. Linear search not attempted -- first point. TrRot= 0.000145 -0.000021 -0.000088 0.000001 -0.000021 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.06570 -0.00015 0.00000 -0.00015 0.00005 -1.06564 Y1 -0.00010 0.00002 0.00000 0.00011 0.00009 -0.00001 Z1 -2.43775 -0.00007 0.00000 -0.00023 -0.00034 -2.43808 X2 -1.01837 -0.00012 0.00000 0.00060 0.00074 -1.01763 Y2 0.00046 -0.00008 0.00000 -0.00035 -0.00037 0.00009 Z2 0.09709 0.00012 0.00000 -0.00014 -0.00025 0.09684 X3 1.36712 0.00004 0.00000 0.00055 0.00067 1.36779 Y3 -0.00002 0.00002 0.00000 -0.00011 -0.00013 -0.00015 Z3 1.01392 0.00004 0.00000 0.00055 0.00049 1.01442 X4 -2.91403 0.00023 0.00000 0.00048 0.00060 -2.91343 Y4 0.00033 0.00003 0.00000 0.00006 0.00004 0.00037 Z4 1.36270 -0.00024 0.00000 -0.00094 -0.00109 1.36161 X5 1.52914 0.00003 0.00000 -0.00009 -0.00002 1.52912 Y5 -0.00010 0.00000 0.00000 0.00007 0.00005 -0.00005 Z5 3.72467 0.00007 0.00000 0.00086 0.00080 3.72547 X6 0.61823 0.00003 0.00000 -0.00015 -0.00010 0.61813 Y6 1.68243 -0.00004 0.00000 -0.00003 -0.00005 1.68238 Z6 4.50200 0.00001 0.00000 0.00068 0.00061 4.50261 X7 3.54496 -0.00004 0.00000 -0.00037 -0.00031 3.54465 Y7 -0.00038 0.00000 0.00000 0.00013 0.00011 -0.00027 Z7 4.15306 0.00003 0.00000 0.00172 0.00170 4.15476 X8 0.61778 0.00003 0.00000 -0.00011 -0.00005 0.61773 Y8 -1.68241 0.00004 0.00000 0.00024 0.00022 -1.68220 Z8 4.50194 0.00001 0.00000 0.00089 0.00082 4.50276 X9 1.26456 0.00003 0.00000 -0.00042 -0.00020 1.26436 Y9 -0.00036 0.00000 0.00000 0.00004 0.00002 -0.00035 Z9 -3.82875 0.00000 0.00000 -0.00054 -0.00060 -3.82934 X10 2.38164 -0.00002 0.00000 -0.00030 -0.00009 2.38155 Y10 1.68585 -0.00003 0.00000 -0.00009 -0.00011 1.68574 Z10 -3.40682 -0.00001 0.00000 -0.00082 -0.00086 -3.40767 X11 0.70481 -0.00002 0.00000 -0.00122 -0.00096 0.70386 Y11 -0.00057 0.00000 0.00000 0.00022 0.00020 -0.00037 Z11 -5.81283 0.00007 0.00000 -0.00014 -0.00021 -5.81304 X12 2.38148 -0.00003 0.00000 -0.00054 -0.00032 2.38116 Y12 -1.68660 0.00003 0.00000 -0.00005 -0.00007 -1.68666 Z12 -3.40644 -0.00001 0.00000 -0.00105 -0.00109 -3.40752 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001704 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-2.643964D-07 Optimization completed. -- Stationary point found. 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