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= 3684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------------------- Lactic acid (2-Hydroxypropionic acid) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09113 -0.12039 -0.78885 C -0.19804 -0.22033 0.72688 O 0.67827 -0.68618 1.42715 O -1.35351 0.27074 1.21341 H -1.31358 0.17215 2.18381 O 1.07237 -0.79221 -1.21702 H 1.56298 -1.02865 -0.40813 H -0.97522 -0.62028 -1.21224 C -0.08303 1.34586 -1.24604 H 0.03576 1.37496 -2.33279 H 0.76058 1.87975 -0.79583 H -1.01442 1.85241 -0.97503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091129 -0.120389 -0.788852 2 6 0 -0.198035 -0.220329 0.726880 3 8 0 0.678268 -0.686176 1.427149 4 8 0 -1.353506 0.270739 1.213406 5 1 0 -1.313576 0.172146 2.183812 6 8 0 1.072371 -0.792211 -1.217020 7 1 0 1.562980 -1.028648 -0.408127 8 1 0 -0.975223 -0.620277 -1.212241 9 6 0 -0.083030 1.345857 -1.246041 10 1 0 0.035756 1.374964 -2.332790 11 1 0 0.760577 1.879754 -0.795827 12 1 0 -1.014422 1.852413 -0.975026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522781 0.000000 3 O 2.413037 1.214618 0.000000 4 O 2.399086 1.346465 2.255987 0.000000 5 H 3.227489 1.876464 2.297107 0.976218 0.000000 6 O 1.410109 2.391596 2.675480 3.594679 4.264785 7 H 1.925088 2.245617 2.065972 3.581015 4.053965 8 H 1.100349 2.127009 3.115245 2.611661 3.503654 9 C 1.535892 2.521623 3.443063 2.969658 3.828281 10 H 2.153119 3.458497 4.335696 3.965459 4.864890 11 H 2.173942 2.765488 3.395938 3.330960 4.012018 12 H 2.186111 2.803432 3.883308 2.721379 3.590410 6 7 8 9 10 6 O 0.000000 7 H 0.975145 0.000000 8 H 2.054806 2.693667 0.000000 9 C 2.430458 3.008276 2.159359 0.000000 10 H 2.648804 3.437164 2.501738 1.093608 0.000000 11 H 2.722869 3.041869 3.071898 1.095177 1.772690 12 H 3.377471 3.907031 2.484352 1.094322 1.781672 11 12 11 H 0.000000 12 H 1.784232 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 6 0 0.688077 0.073133 -0.407782 2 6 0 -0.775844 -0.114486 -0.032822 3 8 0 -1.211012 -1.134358 0.462947 4 8 0 -1.535612 0.966251 -0.293064 5 1 0 -2.442451 0.747365 -0.005428 6 8 0 1.369129 -1.150789 -0.244721 7 1 0 0.740267 -1.755960 0.190262 8 1 0 0.718619 0.366847 -1.467767 9 6 0 1.335527 1.182748 0.433959 10 1 0 2.392614 1.257867 0.163955 11 1 0 1.271744 0.937816 1.499488 12 1 0 0.852608 2.148868 0.258053 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1111320 3.2541711 2.2452197 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.300277766000 0.138201896910 -0.770596952532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.300277766000 0.138201896910 -0.770596952532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.300277766000 0.138201896910 -0.770596952532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.300277766000 0.138201896910 -0.770596952532 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.466132053118 -0.216347983988 -0.062024107373 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 -1.466132053118 -0.216347983988 -0.062024107373 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 -1.466132053118 -0.216347983988 -0.062024107373 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.466132053118 -0.216347983988 -0.062024107373 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -2.288481389447 -2.143626734767 0.874843972649 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 -2.288481389447 -2.143626734767 0.874843972649 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 -2.288481389447 -2.143626734767 0.874843972649 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -2.288481389447 -2.143626734767 0.874843972649 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -2.901886042982 1.825950171043 -0.553809783286 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 -2.901886042982 1.825950171043 -0.553809783286 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 -2.901886042982 1.825950171043 -0.553809783286 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -2.901886042982 1.825950171043 -0.553809783286 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.615563227380 1.412315747730 -0.010258079561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.615563227380 1.412315747730 -0.010258079561 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 19 S 6 bf 63 - 63 2.587278480456 -2.174676031721 -0.462454763097 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 O6 Shell 20 SP 3 bf 64 - 67 2.587278480456 -2.174676031721 -0.462454763097 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 O6 Shell 21 SP 1 bf 68 - 71 2.587278480456 -2.174676031721 -0.462454763097 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 22 D 1 bf 72 - 77 2.587278480456 -2.174676031721 -0.462454763097 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 1.398902837713 -3.318283720161 0.359543646671 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 1.398902837713 -3.318283720161 0.359543646671 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 1.357993144812 0.693240673496 -2.773678055726 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 1.357993144812 0.693240673496 -2.773678055726 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 2.523779421776 2.235069226551 0.820063645662 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 2.523779421776 2.235069226551 0.820063645662 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 2.523779421776 2.235069226551 0.820063645662 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 2.523779421776 2.235069226551 0.820063645662 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.521385674231 2.377023436356 0.309830777560 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 4.521385674231 2.377023436356 0.309830777560 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.403247083160 1.772214641048 2.833621581761 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 2.403247083160 1.772214641048 2.833621581761 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.611195295300 4.060771148250 0.487649204630 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 1.611195295300 4.060771148250 0.487649204630 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 249.4464564828 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) = -343.605334343 A.U. after 14 cycles Convg = 0.3557D-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 40.26 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 -- -19.21672 -19.16155 -19.14170 -10.33544 -10.25635 Alpha occ. eigenvalues -- -10.18697 -1.12648 -1.04259 -1.01479 -0.77414 Alpha occ. eigenvalues -- -0.67750 -0.60397 -0.54059 -0.50721 -0.48447 Alpha occ. eigenvalues -- -0.45639 -0.42963 -0.40963 -0.39729 -0.37917 Alpha occ. eigenvalues -- -0.34520 -0.33760 -0.29725 -0.27064 Alpha virt. eigenvalues -- -0.00673 0.05879 0.10449 0.12958 0.13984 Alpha virt. eigenvalues -- 0.16676 0.17086 0.21544 0.22316 0.24386 Alpha virt. eigenvalues -- 0.30921 0.38289 0.50236 0.52563 0.55074 Alpha virt. eigenvalues -- 0.57323 0.59441 0.64192 0.65953 0.70002 Alpha virt. eigenvalues -- 0.73111 0.76013 0.77826 0.80763 0.84807 Alpha virt. eigenvalues -- 0.87322 0.88818 0.90749 0.91853 0.95167 Alpha virt. eigenvalues -- 0.95700 0.99498 1.01359 1.05971 1.06759 Alpha virt. eigenvalues -- 1.11384 1.22138 1.24084 1.33844 1.34327 Alpha virt. eigenvalues -- 1.39860 1.51512 1.52775 1.61931 1.65312 Alpha virt. eigenvalues -- 1.71846 1.72635 1.77660 1.79035 1.79648 Alpha virt. eigenvalues -- 1.82743 1.86894 1.93636 1.94756 2.02090 Alpha virt. eigenvalues -- 2.05240 2.10301 2.17171 2.20109 2.27926 Alpha virt. eigenvalues -- 2.33594 2.37343 2.46965 2.49087 2.50511 Alpha virt. eigenvalues -- 2.59572 2.65920 2.73069 2.77962 2.89449 Alpha virt. eigenvalues -- 2.98634 3.09540 3.74222 3.90843 4.07358 Alpha virt. eigenvalues -- 4.23914 4.29752 4.57212 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21672 -19.16155 -19.14170 -10.33544 -10.25635 1 1 C 1S 0.00001 0.00000 0.00001 0.00130 0.99322 2 2S 0.00009 0.00002 0.00026 -0.00014 0.05006 3 2PX -0.00003 0.00001 0.00022 0.00015 -0.00006 4 2PY 0.00001 -0.00001 -0.00032 0.00006 -0.00045 5 2PZ 0.00002 -0.00002 0.00004 -0.00005 0.00027 6 3S 0.00041 -0.00037 -0.00167 0.00423 -0.02308 7 3PX -0.00005 0.00092 -0.00079 -0.00292 0.00139 8 3PY -0.00004 -0.00113 0.00136 -0.00033 0.00018 9 3PZ -0.00015 0.00041 0.00003 -0.00001 -0.00250 10 4XX -0.00001 0.00000 0.00011 -0.00035 -0.00866 11 4YY 0.00004 0.00006 0.00016 -0.00024 -0.00857 12 4ZZ 0.00002 -0.00001 0.00002 -0.00016 -0.00855 13 4XY -0.00002 -0.00004 -0.00010 -0.00003 -0.00017 14 4XZ 0.00003 0.00001 0.00002 0.00006 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00003 -0.00007 16 2 C 1S 0.00002 -0.00001 0.00001 0.99294 -0.00157 17 2S 0.00044 0.00042 0.00011 0.04847 -0.00042 18 2PX -0.00019 -0.00001 -0.00003 -0.00091 0.00000 19 2PY 0.00026 0.00006 -0.00003 0.00015 -0.00001 20 2PZ -0.00006 -0.00003 0.00001 0.00021 0.00004 21 3S -0.00189 -0.00299 0.00052 -0.00760 0.00548 22 3PX 0.00064 0.00154 -0.00010 -0.00471 0.00486 23 3PY -0.00246 0.00377 -0.00081 -0.00240 -0.00135 24 3PZ 0.00085 -0.00182 0.00028 0.00179 -0.00020 25 4XX -0.00002 -0.00016 -0.00007 -0.00892 -0.00043 26 4YY 0.00007 -0.00068 0.00000 -0.00823 -0.00022 27 4ZZ 0.00001 -0.00021 0.00000 -0.00932 -0.00019 28 4XY 0.00004 -0.00030 0.00006 0.00001 0.00005 29 4XZ -0.00001 0.00014 -0.00001 -0.00015 0.00012 30 4YZ -0.00004 0.00035 -0.00003 -0.00060 0.00000 31 3 O 1S -0.00004 0.99268 0.00007 -0.00009 -0.00002 32 2S 0.00024 0.02545 0.00013 0.00064 -0.00010 33 2PX 0.00005 0.00041 -0.00001 -0.00007 0.00001 34 2PY -0.00002 0.00099 0.00002 -0.00001 -0.00005 35 2PZ 0.00000 -0.00047 -0.00001 0.00000 0.00000 36 3S -0.00147 0.01550 -0.00093 -0.00447 -0.00026 37 3PX -0.00045 0.00080 -0.00004 -0.00012 -0.00070 38 3PY -0.00020 0.00163 -0.00038 -0.00221 0.00034 39 3PZ 0.00017 -0.00083 0.00017 0.00100 0.00001 40 4XX 0.00011 -0.00824 0.00009 0.00044 -0.00005 41 4YY 0.00004 -0.00791 0.00004 -0.00007 0.00006 42 4ZZ 0.00013 -0.00824 0.00006 0.00042 -0.00015 43 4XY -0.00002 0.00020 -0.00005 -0.00007 -0.00006 44 4XZ 0.00002 -0.00011 0.00002 0.00007 0.00001 45 4YZ 0.00005 -0.00024 0.00003 0.00031 -0.00011 46 4 O 1S 0.99270 0.00011 0.00000 -0.00004 -0.00010 47 2S 0.02578 0.00014 -0.00001 0.00028 -0.00053 48 2PX -0.00041 0.00006 0.00002 -0.00015 -0.00011 49 2PY -0.00080 0.00001 0.00000 0.00005 0.00008 50 2PZ 0.00041 -0.00002 0.00000 0.00003 0.00002 51 3S 0.01321 -0.00093 0.00019 -0.00069 0.00252 52 3PX 0.00085 -0.00057 -0.00001 0.00025 0.00064 53 3PY -0.00065 -0.00007 -0.00002 0.00153 -0.00091 54 3PZ 0.00008 0.00016 0.00002 -0.00065 0.00012 55 4XX -0.00817 0.00010 0.00000 -0.00004 -0.00021 56 4YY -0.00819 0.00003 0.00001 -0.00049 -0.00018 57 4ZZ -0.00820 0.00005 0.00001 0.00031 -0.00040 58 4XY -0.00006 -0.00002 0.00000 0.00042 -0.00007 59 4XZ 0.00002 0.00000 0.00000 -0.00006 -0.00002 60 4YZ 0.00002 0.00001 0.00000 0.00030 -0.00009 61 5 H 1S 0.00043 -0.00004 -0.00002 0.00029 -0.00003 62 2S -0.00102 -0.00006 -0.00002 0.00009 0.00053 63 6 O 1S 0.00003 -0.00003 0.99276 -0.00002 -0.00018 64 2S 0.00014 0.00007 0.02592 -0.00011 -0.00052 65 2PX -0.00004 0.00000 -0.00094 0.00001 0.00004 66 2PY 0.00002 0.00006 0.00015 -0.00004 -0.00014 67 2PZ 0.00000 -0.00001 0.00029 0.00000 0.00001 68 3S -0.00056 -0.00055 0.01206 0.00021 0.00441 69 3PX 0.00028 -0.00007 -0.00020 0.00008 -0.00044 70 3PY -0.00016 -0.00059 0.00048 0.00031 0.00088 71 3PZ 0.00002 0.00015 -0.00008 0.00001 0.00015 72 4XX 0.00003 0.00007 -0.00808 0.00002 -0.00045 73 4YY 0.00009 -0.00001 -0.00805 -0.00001 -0.00073 74 4ZZ 0.00012 0.00006 -0.00802 -0.00013 -0.00019 75 4XY 0.00004 0.00005 0.00002 -0.00003 0.00030 76 4XZ 0.00001 -0.00001 0.00002 -0.00005 -0.00009 77 4YZ 0.00001 -0.00001 0.00001 -0.00001 0.00012 78 7 H 1S 0.00004 -0.00007 0.00041 0.00004 -0.00012 79 2S -0.00013 -0.00053 -0.00131 0.00026 0.00020 80 8 H 1S 0.00003 0.00007 0.00008 -0.00023 0.00009 81 2S -0.00010 0.00012 0.00006 0.00015 0.00266 82 9 C 1S -0.00001 0.00001 0.00002 -0.00010 0.00135 83 2S -0.00008 0.00006 0.00014 -0.00036 -0.00039 84 2PX -0.00005 -0.00003 0.00002 0.00021 -0.00006 85 2PY -0.00002 0.00001 -0.00008 0.00005 0.00001 86 2PZ -0.00001 0.00002 -0.00001 -0.00002 -0.00002 87 3S 0.00048 -0.00011 -0.00022 0.00122 0.00613 88 3PX -0.00004 0.00009 0.00004 -0.00109 -0.00119 89 3PY 0.00012 0.00023 0.00023 -0.00050 -0.00249 90 3PZ 0.00003 -0.00032 0.00005 0.00003 -0.00101 91 4XX 0.00004 -0.00001 0.00001 -0.00006 -0.00017 92 4YY -0.00003 -0.00003 -0.00003 -0.00006 -0.00019 93 4ZZ -0.00002 0.00004 0.00002 -0.00011 -0.00024 94 4XY 0.00001 0.00000 0.00000 0.00005 -0.00001 95 4XZ -0.00001 0.00002 -0.00003 0.00001 -0.00005 96 4YZ -0.00001 0.00000 -0.00002 0.00005 -0.00015 97 10 H 1S -0.00003 0.00000 0.00007 0.00002 -0.00021 98 2S -0.00005 -0.00015 -0.00002 0.00067 -0.00011 99 11 H 1S -0.00003 0.00001 0.00004 -0.00017 -0.00030 100 2S -0.00005 0.00029 0.00004 -0.00013 -0.00024 101 12 H 1S 0.00008 0.00001 0.00001 -0.00011 -0.00017 102 2S -0.00038 -0.00012 -0.00018 -0.00018 0.00017 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18697 -1.12648 -1.04259 -1.01479 -0.77414 1 1 C 1S -0.00159 -0.02127 -0.04204 -0.06882 -0.12793 2 2S -0.00013 0.03935 0.07921 0.13399 0.25507 3 2PX -0.00004 -0.02102 0.01494 0.04429 -0.04090 4 2PY -0.00003 -0.00901 -0.05542 -0.07911 0.09816 5 2PZ -0.00010 0.00714 0.01300 0.01228 0.02585 6 3S 0.00283 0.00868 0.02915 0.04970 0.21189 7 3PX 0.00141 -0.00125 0.00914 -0.00767 -0.01141 8 3PY 0.00162 0.00241 -0.01400 0.01814 0.02661 9 3PZ 0.00093 -0.00127 0.00853 -0.01059 0.00707 10 4XX -0.00024 0.00630 -0.00146 -0.00505 -0.00046 11 4YY -0.00029 0.00029 0.00714 0.01174 -0.00976 12 4ZZ -0.00018 -0.00119 -0.00398 -0.00643 0.00160 13 4XY -0.00007 -0.00036 -0.00297 -0.01232 0.00757 14 4XZ -0.00008 -0.00201 -0.00068 0.00269 0.00020 15 4YZ -0.00014 -0.00076 -0.00336 -0.00379 0.00504 16 2 C 1S -0.00005 -0.11805 -0.04407 0.02804 -0.05764 17 2S -0.00034 0.22938 0.08561 -0.05662 0.12266 18 2PX -0.00012 -0.09019 0.01726 0.04893 0.11622 19 2PY -0.00008 0.00399 -0.18823 0.11324 0.06408 20 2PZ 0.00000 0.01834 0.06979 -0.05558 -0.03825 21 3S 0.00182 0.05128 0.03293 -0.00075 0.07863 22 3PX 0.00077 0.02632 0.01011 0.00038 0.02199 23 3PY 0.00076 -0.00343 0.03239 -0.02694 0.01702 24 3PZ -0.00023 -0.00407 -0.01462 0.01030 -0.00847 25 4XX -0.00005 -0.00657 -0.00789 0.01238 0.00376 26 4YY -0.00008 0.00989 0.00090 -0.00339 -0.00531 27 4ZZ -0.00015 -0.01641 -0.00300 0.00252 -0.00439 28 4XY 0.00001 -0.00664 0.02260 -0.01346 0.00296 29 4XZ 0.00001 -0.00093 -0.00898 0.00362 -0.00196 30 4YZ 0.00003 -0.01247 -0.00889 0.00710 0.00013 31 3 O 1S 0.00000 -0.10146 -0.13762 0.10214 0.02580 32 2S 0.00002 0.21901 0.29340 -0.22099 -0.05671 33 2PX 0.00004 0.02739 0.05157 -0.02354 0.01767 34 2PY 0.00003 0.08522 0.08344 -0.06715 0.00039 35 2PZ 0.00002 -0.03938 -0.04405 0.03110 -0.00049 36 3S 0.00009 0.19928 0.30347 -0.22878 -0.06313 37 3PX -0.00016 0.00437 0.02509 -0.00796 0.00674 38 3PY -0.00008 0.03416 0.02847 -0.02865 0.00514 39 3PZ -0.00011 -0.01441 -0.01702 0.01286 -0.00183 40 4XX 0.00001 -0.00495 -0.00395 0.00588 0.00105 41 4YY 0.00002 0.00601 -0.00147 -0.00166 0.00135 42 4ZZ 0.00004 -0.00255 -0.00568 0.00287 0.00126 43 4XY -0.00003 0.00323 0.00526 -0.00383 0.00293 44 4XZ -0.00001 -0.00122 -0.00310 0.00100 -0.00080 45 4YZ -0.00001 -0.00552 -0.00396 0.00353 -0.00040 46 4 O 1S 0.00003 -0.16079 0.12167 -0.04627 0.02433 47 2S 0.00014 0.35576 -0.26952 0.10328 -0.05590 48 2PX 0.00000 -0.00757 0.02252 -0.00478 0.11269 49 2PY 0.00000 -0.09939 0.04562 -0.01074 -0.01449 50 2PZ -0.00003 0.04126 -0.02327 0.00544 -0.01440 51 3S -0.00089 0.34118 -0.28330 0.11145 -0.07314 52 3PX -0.00032 -0.00521 0.00645 -0.00288 0.04939 53 3PY 0.00011 -0.05258 0.01925 -0.00283 -0.00367 54 3PZ 0.00004 0.02207 -0.00918 0.00172 -0.00691 55 4XX 0.00003 0.00991 -0.00856 0.00389 -0.00282 56 4YY 0.00011 0.00700 0.00412 -0.00327 0.00220 57 4ZZ 0.00006 -0.00548 0.00458 -0.00139 0.00020 58 4XY 0.00003 -0.00216 -0.00216 0.00119 -0.00717 59 4XZ 0.00002 -0.00383 0.00453 -0.00187 0.00419 60 4YZ -0.00001 -0.00663 0.00135 0.00049 0.00082 61 5 H 1S 0.00001 0.09175 -0.07511 0.02633 -0.06320 62 2S 0.00001 -0.00244 0.00369 -0.00220 -0.01604 63 6 O 1S -0.00005 -0.01774 -0.09599 -0.17339 0.06435 64 2S -0.00024 0.04010 0.21212 0.38063 -0.14492 65 2PX 0.00002 -0.01395 -0.05698 -0.09125 0.01849 66 2PY -0.00007 0.00530 0.01717 0.02982 0.08939 67 2PZ -0.00003 0.00297 0.01519 0.02430 -0.02781 68 3S 0.00072 0.03282 0.19473 0.38964 -0.17727 69 3PX -0.00020 -0.00420 -0.03066 -0.04811 0.01120 70 3PY 0.00021 0.00164 0.00429 0.01641 0.03927 71 3PZ 0.00007 0.00115 0.00817 0.01383 -0.01443 72 4XX -0.00017 0.00182 0.00598 0.00522 -0.00085 73 4YY -0.00006 0.00148 0.00390 0.00760 0.00389 74 4ZZ -0.00019 0.00010 -0.00311 -0.00609 0.00024 75 4XY -0.00001 -0.00028 0.00017 0.00104 -0.01032 76 4XZ 0.00007 -0.00082 -0.00467 -0.00734 0.00457 77 4YZ 0.00007 -0.00058 -0.00392 -0.00726 0.00389 78 7 H 1S -0.00004 0.01375 0.06347 0.10222 -0.07317 79 2S 0.00001 -0.00170 -0.00114 -0.00975 -0.01329 80 8 H 1S -0.00011 0.00689 0.01298 0.02306 0.08020 81 2S 0.00004 -0.00058 0.00076 -0.00182 0.01270 82 9 C 1S 0.99290 -0.00409 -0.00653 -0.01488 -0.12777 83 2S 0.05011 0.00728 0.01452 0.02587 0.24391 84 2PX -0.00012 -0.00384 -0.00254 -0.00445 -0.03377 85 2PY -0.00011 -0.00349 -0.01016 -0.01742 -0.03475 86 2PZ -0.00005 -0.00220 -0.00338 -0.00889 -0.03117 87 3S -0.01686 0.00299 0.00130 0.01791 0.20297 88 3PX 0.00055 -0.00051 0.00517 -0.00214 -0.00636 89 3PY 0.00079 -0.00135 0.00392 -0.00917 0.00523 90 3PZ 0.00044 0.00023 -0.00586 0.00388 -0.00415 91 4XX -0.00915 0.00034 -0.00009 -0.00003 0.00103 92 4YY -0.00917 0.00035 0.00168 0.00313 0.00047 93 4ZZ -0.00917 0.00006 0.00092 0.00020 0.00046 94 4XY -0.00005 0.00044 0.00081 0.00168 0.00237 95 4XZ -0.00003 0.00038 0.00035 0.00056 0.00198 96 4YZ -0.00006 0.00051 0.00122 0.00229 0.00202 97 10 H 1S -0.00005 0.00092 0.00261 0.00604 0.06930 98 2S 0.00256 0.00031 -0.00263 0.00404 0.01047 99 11 H 1S -0.00002 0.00148 0.00366 0.00544 0.07180 100 2S 0.00277 0.00007 0.00627 -0.00258 0.01300 101 12 H 1S -0.00007 0.00199 0.00173 0.00435 0.07572 102 2S 0.00272 0.00156 -0.00412 0.00233 0.00772 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.67750 -0.60397 -0.54059 -0.50721 -0.48447 1 1 C 1S 0.03647 0.10519 0.00203 -0.00455 -0.00702 2 2S -0.07913 -0.22236 -0.00544 0.01147 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-0.00005 -0.00001 -0.00058 0.00002 -0.00176 84 2PX 0.00000 0.00000 -0.00001 0.00013 0.00000 85 2PY -0.00022 -0.00006 -0.00252 0.00002 -0.00512 86 2PZ -0.00003 0.00000 0.00004 0.00001 -0.00043 87 3S -0.00277 -0.00157 -0.00303 0.00018 -0.01402 88 3PX 0.00003 0.00003 -0.00007 0.00167 0.00011 89 3PY -0.00282 -0.00068 -0.00264 -0.00004 -0.00964 90 3PZ -0.00061 0.00016 -0.00048 0.00004 -0.00170 91 4XX 0.00000 0.00000 0.00001 0.00000 -0.00009 92 4YY 0.00003 0.00000 0.00014 0.00000 0.00072 93 4ZZ 0.00000 0.00000 -0.00004 0.00000 -0.00006 94 4XY 0.00000 0.00000 0.00000 0.00002 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00001 97 10 H 1S 0.00000 0.00000 -0.00010 -0.00001 -0.00034 98 2S -0.00028 -0.00004 0.00118 0.00122 -0.00190 99 11 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00018 100 2S 0.00002 0.00052 -0.00153 -0.00008 0.00033 101 12 H 1S 0.00000 0.00000 0.00001 0.00000 0.00005 102 2S 0.00020 0.00003 0.00080 -0.00010 0.00221 71 72 73 74 75 71 3PZ 0.41323 72 4XX 0.00000 0.00361 73 4YY 0.00000 -0.00005 0.00064 74 4ZZ 0.00000 -0.00013 0.00003 0.00077 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00206 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.02061 0.00493 -0.00032 0.00027 0.00327 79 2S 0.00891 0.00246 -0.00024 0.00104 0.00031 80 8 H 1S -0.00494 -0.00001 0.00004 0.00004 0.00000 81 2S -0.02234 -0.00026 0.00014 0.00067 -0.00003 82 9 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 83 2S -0.00066 0.00000 0.00002 0.00000 0.00000 84 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 85 2PY -0.00169 0.00000 0.00012 0.00000 0.00000 86 2PZ 0.00016 0.00000 0.00002 0.00000 0.00000 87 3S -0.00861 0.00022 0.00009 -0.00017 -0.00001 88 3PX 0.00012 0.00000 0.00000 0.00000 -0.00004 89 3PY -0.00326 -0.00013 0.00050 -0.00001 -0.00001 90 3PZ 0.00148 0.00004 0.00006 -0.00004 0.00000 91 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00013 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 98 2S -0.00017 -0.00001 -0.00005 -0.00001 0.00002 99 11 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 100 2S 0.00354 -0.00001 0.00000 0.00011 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00039 -0.00001 -0.00002 0.00000 0.00001 76 77 78 79 80 76 4XZ 0.00203 77 4YZ 0.00000 0.00057 78 7 H 1S 0.00247 0.00114 0.18924 79 2S 0.00018 0.00007 0.05361 0.06628 80 8 H 1S -0.00001 0.00008 0.00000 0.00077 0.21921 81 2S -0.00010 0.00020 0.00071 0.00485 0.11286 82 9 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 83 2S 0.00000 0.00000 0.00000 0.00016 -0.00015 84 2PX 0.00000 0.00000 0.00000 0.00002 -0.00003 85 2PY 0.00000 0.00002 0.00000 0.00060 -0.00007 86 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00046 87 3S 0.00000 -0.00001 0.00014 0.00093 -0.00464 88 3PX -0.00003 0.00000 -0.00002 0.00003 -0.00132 89 3PY 0.00000 0.00002 0.00018 0.00195 -0.00064 90 3PZ 0.00000 0.00000 0.00003 0.00012 -0.00349 91 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 92 4YY 0.00000 0.00000 0.00000 -0.00004 -0.00001 93 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00010 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 98 2S 0.00000 0.00000 -0.00002 -0.00041 -0.00079 99 11 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 100 2S 0.00000 -0.00002 0.00007 0.00091 0.00047 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 102 2S 0.00000 0.00000 -0.00001 -0.00021 0.00014 81 82 83 84 85 81 2S 0.16480 82 9 C 1S 0.00019 2.05124 83 2S -0.00283 -0.01183 0.30161 84 2PX -0.00046 0.00000 0.00000 0.40293 85 2PY -0.00136 0.00000 0.00000 0.00000 0.39596 86 2PZ -0.00711 0.00000 0.00000 0.00000 0.00000 87 3S -0.02055 -0.03434 0.23777 0.00000 0.00000 88 3PX -0.00384 0.00000 0.00000 0.11223 0.00000 89 3PY -0.00243 0.00000 0.00000 0.00000 0.09918 90 3PZ -0.01334 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00027 -0.00147 -0.00005 0.00000 0.00000 92 4YY -0.00016 -0.00138 -0.00181 0.00000 0.00000 93 4ZZ 0.00102 -0.00143 -0.00086 0.00000 0.00000 94 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00073 -0.00175 0.02877 0.09070 0.00033 98 2S -0.00407 -0.00084 0.01327 0.05324 0.00024 99 11 H 1S 0.00036 -0.00172 0.02797 0.00040 0.00526 100 2S 0.00504 -0.00053 0.01047 0.00018 0.00266 101 12 H 1S -0.00014 -0.00171 0.02733 0.01938 0.07605 102 2S 0.00290 -0.00025 0.00691 0.01106 0.04908 86 87 88 89 90 86 2PZ 0.39704 87 3S 0.00000 0.34842 88 3PX 0.00000 0.00000 0.10808 89 3PY 0.00000 0.00000 0.00000 0.08091 90 3PZ 0.10609 0.00000 0.00000 0.00000 0.08923 91 4XX 0.00000 0.00058 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00152 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00046 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00635 0.03628 0.06026 0.00042 0.00434 98 2S 0.00359 0.01532 0.05519 0.00031 0.00358 99 11 H 1S 0.09133 0.03678 0.00042 0.00343 0.05971 100 2S 0.05695 0.00088 0.00002 0.00280 0.05855 101 12 H 1S 0.00263 0.03356 0.01172 0.04816 0.00166 102 2S 0.00129 -0.00773 0.00839 0.04652 0.00104 91 92 93 94 95 91 4XX 0.00153 92 4YY -0.00009 0.00127 93 4ZZ -0.00022 -0.00016 0.00178 94 4XY 0.00000 0.00000 0.00000 0.00085 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00036 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00632 -0.00086 -0.00084 0.00008 0.00093 98 2S 0.00530 -0.00205 -0.00199 0.00002 0.00017 99 11 H 1S -0.00087 -0.00090 0.00666 0.00000 0.00006 100 2S -0.00243 -0.00190 0.00597 0.00000 0.00001 101 12 H 1S -0.00049 0.00406 -0.00090 0.00255 0.00008 102 2S -0.00096 0.00409 -0.00207 0.00054 0.00002 96 97 98 99 100 96 4YZ 0.00057 97 10 H 1S 0.00001 0.21071 98 2S 0.00000 0.10042 0.12465 99 11 H 1S 0.00075 -0.00040 -0.00570 0.21118 100 2S 0.00013 -0.00614 -0.01640 0.10433 0.13989 101 12 H 1S 0.00036 -0.00041 -0.00557 -0.00042 -0.00563 102 2S 0.00007 -0.00615 -0.01446 -0.00613 -0.01229 101 102 101 12 H 1S 0.21139 102 2S 0.10487 0.14430 Gross orbital populations: 1 1 1 C 1S 1.99231 2 2S 0.69229 3 2PX 0.66710 4 2PY 0.63733 5 2PZ 0.74301 6 3S 0.49850 7 3PX 0.18721 8 3PY 0.14734 9 3PZ 0.29284 10 4XX 0.00028 11 4YY 0.00491 12 4ZZ 0.00706 13 4XY 0.01520 14 4XZ 0.00555 15 4YZ 0.01528 16 2 C 1S 1.99208 17 2S 0.73628 18 2PX 0.73282 19 2PY 0.66248 20 2PZ 0.53026 21 3S 0.29172 22 3PX 0.16216 23 3PY 0.03439 24 3PZ 0.23312 25 4XX 0.00380 26 4YY 0.01713 27 4ZZ -0.02014 28 4XY 0.03786 29 4XZ 0.01401 30 4YZ 0.02229 31 3 O 1S 1.99247 32 2S 0.90345 33 2PX 1.06532 34 2PY 0.93999 35 2PZ 0.87147 36 3S 1.04227 37 3PX 0.63350 38 3PY 0.48270 39 3PZ 0.54844 40 4XX -0.01169 41 4YY -0.00311 42 4ZZ -0.00861 43 4XY 0.00693 44 4XZ 0.00253 45 4YZ 0.00810 46 4 O 1S 1.99235 47 2S 0.90628 48 2PX 0.86589 49 2PY 0.99977 50 2PZ 1.06589 51 3S 0.96932 52 3PX 0.45818 53 3PY 0.57462 54 3PZ 0.69698 55 4XX 0.02451 56 4YY -0.00230 57 4ZZ -0.01023 58 4XY 0.00696 59 4XZ 0.00349 60 4YZ 0.00525 61 5 H 1S 0.46200 62 2S 0.12043 63 6 O 1S 1.99240 64 2S 0.89808 65 2PX 0.98808 66 2PY 0.83946 67 2PZ 1.10030 68 3S 0.98570 69 3PX 0.62861 70 3PY 0.46270 71 3PZ 0.71314 72 4XX 0.00028 73 4YY 0.01257 74 4ZZ -0.00821 75 4XY 0.01164 76 4XZ 0.00539 77 4YZ 0.00341 78 7 H 1S 0.46372 79 2S 0.12588 80 8 H 1S 0.53292 81 2S 0.30825 82 9 C 1S 1.99188 83 2S 0.67990 84 2PX 0.71727 85 2PY 0.70393 86 2PZ 0.70865 87 3S 0.63597 88 3PX 0.35622 89 3PY 0.29773 90 3PZ 0.33222 91 4XX 0.00631 92 4YY 0.00154 93 4ZZ 0.00577 94 4XY 0.00640 95 4XZ 0.00280 96 4YZ 0.00473 97 10 H 1S 0.52384 98 2S 0.30450 99 11 H 1S 0.52528 100 2S 0.31929 101 12 H 1S 0.52477 102 2S 0.31705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869038 0.318307 -0.074975 -0.085603 0.009108 0.295217 2 C 0.318307 4.441388 0.556515 0.254033 -0.003342 -0.028771 3 O -0.074975 0.556515 8.041813 -0.082501 0.010093 -0.015213 4 O -0.085603 0.254033 -0.082501 8.242456 0.216115 0.001236 5 H 0.009108 -0.003342 0.010093 0.216115 0.351717 -0.000096 6 O 0.295217 -0.028771 -0.015213 0.001236 -0.000096 8.244961 7 H -0.048273 -0.008645 0.036936 0.001181 -0.000144 0.234981 8 H 0.367652 -0.042496 0.001526 0.002570 -0.000501 -0.044938 9 C 0.334567 -0.032154 -0.001510 0.003829 -0.000410 -0.059696 10 H -0.027256 0.004197 -0.000065 -0.000001 0.000015 -0.000172 11 H -0.029916 -0.005407 0.001037 -0.000077 -0.000091 0.002428 12 H -0.021664 -0.003369 0.000110 0.003732 -0.000035 0.003599 7 8 9 10 11 12 1 C -0.048273 0.367652 0.334567 -0.027256 -0.029916 -0.021664 2 C -0.008645 -0.042496 -0.032154 0.004197 -0.005407 -0.003369 3 O 0.036936 0.001526 -0.001510 -0.000065 0.001037 0.000110 4 O 0.001181 0.002570 0.003829 -0.000001 -0.000077 0.003732 5 H -0.000144 -0.000501 -0.000410 0.000015 -0.000091 -0.000035 6 O 0.234981 -0.044938 -0.059696 -0.000172 0.002428 0.003599 7 H 0.362747 0.006334 0.004106 -0.000439 0.001044 -0.000227 8 H 0.006334 0.609729 -0.061863 -0.005598 0.005869 0.002891 9 C 0.004106 -0.061863 5.182265 0.376702 0.363078 0.342418 10 H -0.000439 -0.005598 0.376702 0.536192 -0.028650 -0.026582 11 H 0.001044 0.005869 0.363078 -0.028650 0.559730 -0.024476 12 H -0.000227 0.002891 0.342418 -0.026582 -0.024476 0.565422 Mulliken atomic charges: 1 1 C 0.093796 2 C 0.549745 3 O -0.473766 4 O -0.556969 5 H 0.417572 6 O -0.633537 7 H 0.410398 8 H 0.158826 9 C -0.451331 10 H 0.171657 11 H 0.155431 12 H 0.158179 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252621 2 C 0.549745 3 O -0.473766 4 O -0.139397 5 H 0.000000 6 O -0.223139 7 H 0.000000 8 H 0.000000 9 C 0.033936 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.397736 2 C 1.002803 3 O -0.705535 4 O -0.661433 5 H 0.289215 6 O -0.599424 7 H 0.308279 8 H -0.051338 9 C 0.040056 10 H -0.005018 11 H -0.011814 12 H -0.003528 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346398 2 C 1.002803 3 O -0.705535 4 O -0.372218 5 H 0.000000 6 O -0.291145 7 H 0.000000 8 H 0.000000 9 C 0.019696 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.7986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5076 Y= 1.7917 Z= 0.0675 Tot= 2.3426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3501 YY= -37.0363 ZZ= -34.9391 XY= -0.1763 XZ= 0.8976 YZ= 0.3587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7584 YY= -1.9278 ZZ= 0.1694 XY= -0.1763 XZ= 0.8976 YZ= 0.3587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0082 YYY= -8.3192 ZZZ= -0.4612 XYY= 0.8014 XXY= 11.1893 XXZ= 0.5525 XZZ= -1.2491 YZZ= -1.0429 YYZ= 1.3400 XYZ= -4.5025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.6778 YYYY= -223.0402 ZZZZ= -69.3697 XXXY= -15.8935 XXXZ= -1.6120 YYYX= -12.4948 YYYZ= -4.4180 ZZZX= -1.4853 ZZZY= -2.4383 XXYY= -105.9222 XXZZ= -73.8137 YYZZ= -53.2384 XXYZ= 0.4771 YYXZ= 2.3198 ZZXY= -2.0695 N-N= 2.494464564828D+02 E-N=-1.304202484188D+03 KE= 3.406195756171D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21672 29.02586 2 (A)--O -19.16155 29.02658 3 (A)--O -19.14170 29.02804 4 (A)--O -10.33544 15.88658 5 (A)--O -10.25635 15.88948 6 (A)--O -10.18697 15.88157 7 (A)--O -1.12648 2.48567 8 (A)--O -1.04259 2.67345 9 (A)--O -1.01479 2.65890 10 (A)--O -0.77414 1.60392 11 (A)--O -0.67750 1.64696 12 (A)--O -0.60397 1.82269 13 (A)--O -0.54059 1.68100 14 (A)--O -0.50721 2.14633 15 (A)--O -0.48447 1.64087 16 (A)--O -0.45639 1.70779 17 (A)--O -0.42963 2.01992 18 (A)--O -0.40963 1.50985 19 (A)--O -0.39729 1.47063 20 (A)--O -0.37917 1.31242 21 (A)--O -0.34520 2.29882 22 (A)--O -0.33760 2.35787 23 (A)--O -0.29725 2.30550 24 (A)--O -0.27064 2.22911 25 (A)--V -0.00673 2.14766 26 (A)--V 0.05879 1.33750 27 (A)--V 0.10449 1.39619 28 (A)--V 0.12958 1.25673 29 (A)--V 0.13984 1.07887 30 (A)--V 0.16676 1.06040 31 (A)--V 0.17086 1.13800 32 (A)--V 0.21544 1.73108 33 (A)--V 0.22316 2.54216 34 (A)--V 0.24386 2.00593 35 (A)--V 0.30921 2.25189 36 (A)--V 0.38289 2.23633 37 (A)--V 0.50236 1.97741 38 (A)--V 0.52563 2.01821 39 (A)--V 0.55074 2.18728 40 (A)--V 0.57323 2.10868 41 (A)--V 0.59441 2.46603 42 (A)--V 0.64192 2.47851 43 (A)--V 0.65953 2.83917 44 (A)--V 0.70002 2.35829 45 (A)--V 0.73111 2.37226 46 (A)--V 0.76013 3.02898 47 (A)--V 0.77826 2.37119 48 (A)--V 0.80763 2.86869 49 (A)--V 0.84807 2.54729 50 (A)--V 0.87322 2.60221 51 (A)--V 0.88818 2.61273 52 (A)--V 0.90749 2.88833 53 (A)--V 0.91853 3.26402 54 (A)--V 0.95167 2.67113 55 (A)--V 0.95700 2.65448 56 (A)--V 0.99498 2.98092 57 (A)--V 1.01359 3.13615 58 (A)--V 1.05971 2.96383 59 (A)--V 1.06759 2.81699 60 (A)--V 1.11384 3.06337 61 (A)--V 1.22138 3.28525 62 (A)--V 1.24084 2.72841 63 (A)--V 1.33844 2.57376 64 (A)--V 1.34327 2.56149 65 (A)--V 1.39860 2.67944 66 (A)--V 1.51512 2.81359 67 (A)--V 1.52775 2.79100 68 (A)--V 1.61931 2.88555 69 (A)--V 1.65312 2.90696 70 (A)--V 1.71846 2.93327 71 (A)--V 1.72635 2.88397 72 (A)--V 1.77660 3.23271 73 (A)--V 1.79035 2.88067 74 (A)--V 1.79648 3.20243 75 (A)--V 1.82743 3.09123 76 (A)--V 1.86894 3.23685 77 (A)--V 1.93636 3.29928 78 (A)--V 1.94756 3.27498 79 (A)--V 2.02090 3.29112 80 (A)--V 2.05240 3.64444 81 (A)--V 2.10301 3.53741 82 (A)--V 2.17171 3.68601 83 (A)--V 2.20109 3.57366 84 (A)--V 2.27926 3.67175 85 (A)--V 2.33594 3.74263 86 (A)--V 2.37343 3.81913 87 (A)--V 2.46965 3.87171 88 (A)--V 2.49087 3.83810 89 (A)--V 2.50511 3.93432 90 (A)--V 2.59572 4.21781 91 (A)--V 2.65920 4.12036 92 (A)--V 2.73069 4.59892 93 (A)--V 2.77962 4.72272 94 (A)--V 2.89449 4.71127 95 (A)--V 2.98634 5.03384 96 (A)--V 3.09540 4.77354 97 (A)--V 3.74222 10.36458 98 (A)--V 3.90843 10.67197 99 (A)--V 4.07358 10.45272 100 (A)--V 4.23914 10.75755 101 (A)--V 4.29752 10.63199 102 (A)--V 4.57212 10.50261 Total kinetic energy from orbitals= 3.406195756171D+02 Exact polarizability: 45.026 0.250 44.000 -1.300 -3.517 31.750 Approx polarizability: 57.768 -0.048 67.146 -3.467 -9.695 45.753 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001278 0.000009095 -0.000002103 2 6 -0.000003790 -0.000000006 -0.000001856 3 8 -0.000000378 -0.000003503 -0.000003346 4 8 0.000008353 -0.000001671 0.000001809 5 1 0.000003242 -0.000001794 0.000000765 6 8 0.000005004 0.000002223 0.000000657 7 1 -0.000006475 -0.000003330 -0.000004922 8 1 0.000000081 -0.000002628 0.000002799 9 6 -0.000004022 -0.000004579 0.000000901 10 1 -0.000004628 0.000003446 0.000002387 11 1 0.000003173 -0.000000987 -0.000000160 12 1 0.000000717 0.000003734 0.000003069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009095 RMS 0.000003554 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000009( 13) -0.000002( 25) 2 C -0.000004( 2) 0.000000( 14) -0.000002( 26) 3 O 0.000000( 3) -0.000004( 15) -0.000003( 27) 4 O 0.000008( 4) -0.000002( 16) 0.000002( 28) 5 H 0.000003( 5) -0.000002( 17) 0.000001( 29) 6 O 0.000005( 6) 0.000002( 18) 0.000001( 30) 7 H -0.000006( 7) -0.000003( 19) -0.000005( 31) 8 H 0.000000( 8) -0.000003( 20) 0.000003( 32) 9 C -0.000004( 9) -0.000005( 21) 0.000001( 33) 10 H -0.000005( 10) 0.000003( 22) 0.000002( 34) 11 H 0.000003( 11) -0.000001( 23) 0.000000( 35) 12 H 0.000001( 12) 0.000004( 24) 0.000003( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000009095 RMS 0.000003554 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 249.4464564828 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 249.4464564828 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) = -343.606535507 A.U. after 10 cycles Convg = 0.3603D-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= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21326 -19.15935 -19.14442 -10.33364 -10.25801 Alpha occ. eigenvalues -- -10.19057 -1.12352 -1.04134 -1.01583 -0.77591 Alpha occ. eigenvalues -- -0.67803 -0.60410 -0.54071 -0.50569 -0.48415 Alpha occ. eigenvalues -- -0.45622 -0.42852 -0.41179 -0.39955 -0.38198 Alpha occ. eigenvalues -- -0.34708 -0.33471 -0.29547 -0.27352 Alpha virt. eigenvalues -- -0.00525 0.06509 0.10275 0.12694 0.13656 Alpha virt. eigenvalues -- 0.16209 0.16791 0.21369 0.22303 0.24227 Alpha virt. eigenvalues -- 0.31012 0.38397 0.50182 0.52492 0.54962 Alpha virt. eigenvalues -- 0.56974 0.59258 0.64341 0.66038 0.69867 Alpha virt. eigenvalues -- 0.73020 0.76318 0.77825 0.80664 0.84793 Alpha virt. eigenvalues -- 0.87088 0.88391 0.90996 0.92039 0.95074 Alpha virt. eigenvalues -- 0.95432 0.99422 1.01332 1.05927 1.06868 Alpha virt. eigenvalues -- 1.11300 1.21971 1.24110 1.33798 1.34350 Alpha virt. eigenvalues -- 1.40033 1.51412 1.52809 1.61974 1.65394 Alpha virt. eigenvalues -- 1.71973 1.72578 1.77815 1.79119 1.79539 Alpha virt. eigenvalues -- 1.82834 1.86798 1.93702 1.94633 2.02057 Alpha virt. eigenvalues -- 2.05198 2.10273 2.16971 2.19793 2.27803 Alpha virt. eigenvalues -- 2.33605 2.37297 2.46988 2.48874 2.50547 Alpha virt. eigenvalues -- 2.59499 2.66040 2.73037 2.78092 2.89573 Alpha virt. eigenvalues -- 2.98711 3.09695 3.74217 3.90890 4.07451 Alpha virt. eigenvalues -- 4.23837 4.29741 4.57105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870869 0.318799 -0.074832 -0.086737 0.008999 0.294638 2 C 0.318799 4.434198 0.556624 0.257234 -0.003466 -0.028933 3 O -0.074832 0.556624 8.037560 -0.082250 0.009660 -0.015358 4 O -0.086737 0.257234 -0.082250 8.237961 0.218226 0.001228 5 H 0.008999 -0.003466 0.009660 0.218226 0.344290 -0.000093 6 O 0.294638 -0.028933 -0.015358 0.001228 -0.000093 8.251110 7 H -0.048776 -0.008148 0.037745 0.001197 -0.000141 0.234565 8 H 0.367749 -0.041839 0.001496 0.002661 -0.000486 -0.044967 9 C 0.334240 -0.031922 -0.001525 0.003866 -0.000392 -0.059664 10 H -0.027783 0.004227 -0.000066 -0.000001 0.000015 -0.000097 11 H -0.029736 -0.005320 0.001047 -0.000068 -0.000089 0.002473 12 H -0.021323 -0.003329 0.000109 0.003810 -0.000042 0.003570 7 8 9 10 11 12 1 C -0.048776 0.367749 0.334240 -0.027783 -0.029736 -0.021323 2 C -0.008148 -0.041839 -0.031922 0.004227 -0.005320 -0.003329 3 O 0.037745 0.001496 -0.001525 -0.000066 0.001047 0.000109 4 O 0.001197 0.002661 0.003866 -0.000001 -0.000068 0.003810 5 H -0.000141 -0.000486 -0.000392 0.000015 -0.000089 -0.000042 6 O 0.234565 -0.044967 -0.059664 -0.000097 0.002473 0.003570 7 H 0.361770 0.006335 0.004132 -0.000452 0.001062 -0.000225 8 H 0.006335 0.610126 -0.062266 -0.005631 0.005871 0.002920 9 C 0.004132 -0.062266 5.183562 0.374728 0.363013 0.343356 10 H -0.000452 -0.005631 0.374728 0.549566 -0.029507 -0.027048 11 H 0.001062 0.005871 0.363013 -0.029507 0.560017 -0.023999 12 H -0.000225 0.002920 0.343356 -0.027048 -0.023999 0.560802 Mulliken atomic charges: 1 1 C 0.093892 2 C 0.551876 3 O -0.470209 4 O -0.557127 5 H 0.423519 6 O -0.638473 7 H 0.410936 8 H 0.158030 9 C -0.451128 10 H 0.162049 11 H 0.155236 12 H 0.161399 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.251922 2 C 0.551876 3 O -0.470209 4 O -0.133608 5 H 0.000000 6 O -0.227537 7 H 0.000000 8 H 0.000000 9 C 0.027556 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.398944 2 C 1.002879 3 O -0.701527 4 O -0.664164 5 H 0.297688 6 O -0.605542 7 H 0.310342 8 H -0.052387 9 C 0.040852 10 H -0.013398 11 H -0.012418 12 H -0.001271 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346557 2 C 1.002879 3 O -0.701527 4 O -0.366475 5 H 0.000000 6 O -0.295200 7 H 0.000000 8 H 0.000000 9 C 0.013765 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.8458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7236 Y= 1.7905 Z= 0.0738 Tot= 2.4864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4061 YY= -37.0344 ZZ= -34.9484 XY= -0.2530 XZ= 0.8887 YZ= 0.3415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7235 YY= -1.9048 ZZ= 0.1813 XY= -0.2530 XZ= 0.8887 YZ= 0.3415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4049 YYY= -8.2866 ZZZ= -0.4580 XYY= 0.4706 XXY= 11.0736 XXZ= 0.5490 XZZ= -1.3728 YZZ= -1.0592 YYZ= 1.3446 XYZ= -4.5151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1519 YYYY= -222.9557 ZZZZ= -69.4175 XXXY= -16.7641 XXXZ= -1.7123 YYYX= -12.6710 YYYZ= -4.4682 ZZZX= -1.5027 ZZZY= -2.4679 XXYY= -106.1992 XXZZ= -73.8814 YYZZ= -53.2549 XXYZ= 0.3483 YYXZ= 2.2771 ZZXY= -2.1214 N-N= 2.494464564828D+02 E-N=-1.304193542872D+03 KE= 3.406161214957D+02 Exact polarizability: 44.935 0.262 43.990 -1.302 -3.526 31.757 Approx polarizability: 57.643 -0.033 67.169 -3.475 -9.729 45.763 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275145 0.000381126 -0.000141746 2 6 -0.002339988 0.000587253 0.000192157 3 8 0.001441100 -0.000085823 -0.000172991 4 8 0.001427481 -0.000781306 0.000171438 5 1 -0.000517958 0.000186041 -0.000109255 6 8 0.000983079 -0.000236173 0.000097693 7 1 -0.000681770 0.000067876 -0.000022804 8 1 -0.000018093 -0.000042180 0.000045261 9 6 -0.000079379 -0.000082193 -0.000088325 10 1 0.000232448 0.000074648 -0.000053176 11 1 -0.000102703 0.000027997 0.000027545 12 1 -0.000069071 -0.000097268 0.000054202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339988 RMS 0.000596825 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 249.4464564828 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 249.4464564828 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) = -343.604293970 A.U. after 9 cycles Convg = 0.9841D-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= 6.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22020 -19.16376 -19.13900 -10.33725 -10.25472 Alpha occ. eigenvalues -- -10.18340 -1.12948 -1.04419 -1.01343 -0.77248 Alpha occ. eigenvalues -- -0.67707 -0.60384 -0.54042 -0.50907 -0.48475 Alpha occ. eigenvalues -- -0.45658 -0.43088 -0.40764 -0.39464 -0.37633 Alpha occ. eigenvalues -- -0.34349 -0.34027 -0.29898 -0.26778 Alpha virt. eigenvalues -- -0.00826 0.05230 0.10626 0.13208 0.14318 Alpha virt. eigenvalues -- 0.17058 0.17467 0.21721 0.22302 0.24577 Alpha virt. eigenvalues -- 0.30832 0.38180 0.50283 0.52605 0.55197 Alpha virt. eigenvalues -- 0.57669 0.59630 0.64033 0.65880 0.70132 Alpha virt. eigenvalues -- 0.73200 0.75658 0.77877 0.80838 0.84838 Alpha virt. eigenvalues -- 0.87535 0.89246 0.90500 0.91657 0.95269 Alpha virt. eigenvalues -- 0.95979 0.99569 1.01376 1.06024 1.06668 Alpha virt. eigenvalues -- 1.11472 1.22310 1.24059 1.33842 1.34346 Alpha virt. eigenvalues -- 1.39689 1.51601 1.52753 1.61884 1.65227 Alpha virt. eigenvalues -- 1.71663 1.72736 1.77503 1.78935 1.79771 Alpha virt. eigenvalues -- 1.82653 1.86995 1.93565 1.94882 2.02126 Alpha virt. eigenvalues -- 2.05284 2.10328 2.17368 2.20424 2.28045 Alpha virt. eigenvalues -- 2.33579 2.37391 2.46936 2.49304 2.50483 Alpha virt. eigenvalues -- 2.59643 2.65802 2.73096 2.77835 2.89322 Alpha virt. eigenvalues -- 2.98563 3.09385 3.74215 3.90807 4.07258 Alpha virt. eigenvalues -- 4.23982 4.29775 4.57320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867617 0.317561 -0.075107 -0.084452 0.009214 0.295759 2 C 0.317561 4.448939 0.556317 0.250790 -0.003209 -0.028617 3 O -0.075107 0.556317 8.046096 -0.082756 0.010541 -0.015070 4 O -0.084452 0.250790 -0.082756 8.247056 0.213851 0.001243 5 H 0.009214 -0.003209 0.010541 0.213851 0.359382 -0.000098 6 O 0.295759 -0.028617 -0.015070 0.001243 -0.000098 8.238872 7 H -0.047774 -0.009127 0.036136 0.001166 -0.000147 0.235352 8 H 0.367539 -0.043139 0.001555 0.002477 -0.000517 -0.044912 9 C 0.334786 -0.032366 -0.001495 0.003789 -0.000430 -0.059725 10 H -0.026729 0.004165 -0.000064 -0.000001 0.000015 -0.000244 11 H -0.030095 -0.005491 0.001027 -0.000086 -0.000093 0.002382 12 H -0.022009 -0.003409 0.000111 0.003657 -0.000027 0.003628 7 8 9 10 11 12 1 C -0.047774 0.367539 0.334786 -0.026729 -0.030095 -0.022009 2 C -0.009127 -0.043139 -0.032366 0.004165 -0.005491 -0.003409 3 O 0.036136 0.001555 -0.001495 -0.000064 0.001027 0.000111 4 O 0.001166 0.002477 0.003789 -0.000001 -0.000086 0.003657 5 H -0.000147 -0.000517 -0.000430 0.000015 -0.000093 -0.000027 6 O 0.235352 -0.044912 -0.059725 -0.000244 0.002382 0.003628 7 H 0.363774 0.006333 0.004081 -0.000426 0.001027 -0.000228 8 H 0.006333 0.609327 -0.061467 -0.005565 0.005867 0.002859 9 C 0.004081 -0.061467 5.181276 0.378433 0.363148 0.341459 10 H -0.000426 -0.005565 0.378433 0.523151 -0.027804 -0.026116 11 H 0.001027 0.005867 0.363148 -0.027804 0.559425 -0.024955 12 H -0.000228 0.002859 0.341459 -0.026116 -0.024955 0.570054 Mulliken atomic charges: 1 1 C 0.093690 2 C 0.547585 3 O -0.477289 4 O -0.556735 5 H 0.411518 6 O -0.628570 7 H 0.409837 8 H 0.159642 9 C -0.451489 10 H 0.181186 11 H 0.155649 12 H 0.154975 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.253332 2 C 0.547585 3 O -0.477289 4 O -0.145216 5 H 0.000000 6 O -0.218733 7 H 0.000000 8 H 0.000000 9 C 0.040321 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.396383 2 C 1.002671 3 O -0.709509 4 O -0.658482 5 H 0.280540 6 O -0.593283 7 H 0.306225 8 H -0.050220 9 C 0.039265 10 H 0.003303 11 H -0.011146 12 H -0.005747 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346164 2 C 1.002671 3 O -0.709509 4 O -0.377942 5 H 0.000000 6 O -0.287058 7 H 0.000000 8 H 0.000000 9 C 0.025674 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.7540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2910 Y= 1.7929 Z= 0.0613 Tot= 2.2102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2975 YY= -37.0383 ZZ= -34.9297 XY= -0.0995 XZ= 0.9067 YZ= 0.3760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7910 YY= -1.9498 ZZ= 0.1588 XY= -0.0995 XZ= 0.9067 YZ= 0.3760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6091 YYY= -8.3516 ZZZ= -0.4643 XYY= 1.1321 XXY= 11.3010 XXZ= 0.5559 XZZ= -1.1249 YZZ= -1.0266 YYZ= 1.3354 XYZ= -4.4893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.2526 YYYY= -223.1268 ZZZZ= -69.3212 XXXY= -15.0249 XXXZ= -1.5105 YYYX= -12.3191 YYYZ= -4.3673 ZZZX= -1.4676 ZZZY= -2.4086 XXYY= -105.6504 XXZZ= -73.7479 YYZZ= -53.2222 XXYZ= 0.6058 YYXZ= 2.3628 ZZXY= -2.0174 N-N= 2.494464564828D+02 E-N=-1.304211040303D+03 KE= 3.406230392017D+02 Exact polarizability: 45.134 0.238 44.014 -1.299 -3.508 31.741 Approx polarizability: 57.924 -0.063 67.132 -3.460 -9.661 45.745 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289131 -0.000375563 0.000143963 2 6 0.002338013 -0.000574967 -0.000202073 3 8 -0.001447844 0.000071259 0.000171869 4 8 -0.001406397 0.000777937 -0.000169488 5 1 0.000480442 -0.000198984 0.000119541 6 8 -0.000961267 0.000237090 -0.000091010 7 1 0.000676738 -0.000066025 0.000010354 8 1 0.000012413 0.000039629 -0.000049053 9 6 0.000056289 0.000085145 0.000089737 10 1 -0.000205395 -0.000062597 0.000049178 11 1 0.000107336 -0.000034926 -0.000024320 12 1 0.000060542 0.000102001 -0.000048697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338013 RMS 0.000593071 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 249.4464564828 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 249.4464564828 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) = -343.604080847 A.U. after 10 cycles Convg = 0.3247D-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= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21787 -19.16086 -19.14002 -10.33521 -10.25691 Alpha occ. eigenvalues -- -10.19012 -1.12696 -1.04218 -1.01351 -0.77545 Alpha occ. eigenvalues -- -0.67933 -0.60470 -0.54035 -0.50697 -0.48482 Alpha occ. eigenvalues -- -0.45715 -0.43042 -0.41141 -0.39911 -0.38113 Alpha occ. eigenvalues -- -0.34409 -0.33761 -0.29670 -0.26954 Alpha virt. eigenvalues -- -0.00672 0.05709 0.10434 0.12973 0.13760 Alpha virt. eigenvalues -- 0.16289 0.16729 0.21557 0.22203 0.24262 Alpha virt. eigenvalues -- 0.30910 0.38334 0.50052 0.52445 0.54962 Alpha virt. eigenvalues -- 0.57089 0.59329 0.64163 0.66013 0.69886 Alpha virt. eigenvalues -- 0.73036 0.75808 0.77748 0.81003 0.84857 Alpha virt. eigenvalues -- 0.87134 0.88485 0.90550 0.91772 0.95177 Alpha virt. eigenvalues -- 0.95417 0.99536 1.01458 1.06021 1.06714 Alpha virt. eigenvalues -- 1.11555 1.22286 1.24016 1.33827 1.34254 Alpha virt. eigenvalues -- 1.39825 1.51500 1.52815 1.61951 1.65231 Alpha virt. eigenvalues -- 1.71751 1.72650 1.77713 1.79077 1.79573 Alpha virt. eigenvalues -- 1.82746 1.86919 1.93636 1.94631 2.02032 Alpha virt. eigenvalues -- 2.05213 2.10259 2.17143 2.19884 2.27725 Alpha virt. eigenvalues -- 2.33508 2.37322 2.46942 2.49183 2.50446 Alpha virt. eigenvalues -- 2.59489 2.65942 2.73086 2.77905 2.89560 Alpha virt. eigenvalues -- 2.98697 3.09552 3.74293 3.90878 4.07353 Alpha virt. eigenvalues -- 4.23798 4.29648 4.57155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865718 0.317161 -0.074776 -0.085716 0.009140 0.298291 2 C 0.317161 4.444957 0.558523 0.249635 -0.003247 -0.029156 3 O -0.074776 0.558523 8.033428 -0.082657 0.010365 -0.015005 4 O -0.085716 0.249635 -0.082657 8.252286 0.215651 0.001230 5 H 0.009140 -0.003247 0.010365 0.215651 0.352468 -0.000097 6 O 0.298291 -0.029156 -0.015005 0.001230 -0.000097 8.237601 7 H -0.048049 -0.008210 0.036140 0.001172 -0.000142 0.236360 8 H 0.367418 -0.042689 0.001494 0.002691 -0.000503 -0.044834 9 C 0.331985 -0.031868 -0.001522 0.003927 -0.000418 -0.059894 10 H -0.027115 0.004178 -0.000065 -0.000004 0.000015 -0.000171 11 H -0.029325 -0.005285 0.001038 -0.000062 -0.000091 0.002543 12 H -0.021445 -0.003408 0.000112 0.003780 -0.000037 0.003656 7 8 9 10 11 12 1 C -0.048049 0.367418 0.331985 -0.027115 -0.029325 -0.021445 2 C -0.008210 -0.042689 -0.031868 0.004178 -0.005285 -0.003408 3 O 0.036140 0.001494 -0.001522 -0.000065 0.001038 0.000112 4 O 0.001172 0.002691 0.003927 -0.000004 -0.000062 0.003780 5 H -0.000142 -0.000503 -0.000418 0.000015 -0.000091 -0.000037 6 O 0.236360 -0.044834 -0.059894 -0.000171 0.002543 0.003656 7 H 0.357375 0.006292 0.004029 -0.000436 0.001038 -0.000225 8 H 0.006292 0.613413 -0.063401 -0.005573 0.005882 0.003111 9 C 0.004029 -0.063401 5.190180 0.376581 0.362863 0.339188 10 H -0.000436 -0.005573 0.376581 0.538253 -0.028501 -0.027469 11 H 0.001038 0.005882 0.362863 -0.028501 0.558031 -0.024840 12 H -0.000225 0.003111 0.339188 -0.027469 -0.024840 0.577784 Mulliken atomic charges: 1 1 C 0.096713 2 C 0.549409 3 O -0.467075 4 O -0.561932 5 H 0.416895 6 O -0.630525 7 H 0.414656 8 H 0.156699 9 C -0.451650 10 H 0.170307 11 H 0.156709 12 H 0.149793 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.253412 2 C 0.549409 3 O -0.467075 4 O -0.145037 5 H 0.000000 6 O -0.215869 7 H 0.000000 8 H 0.000000 9 C 0.025159 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.400709 2 C 0.999301 3 O -0.696263 4 O -0.665544 5 H 0.287695 6 O -0.596726 7 H 0.312436 8 H -0.053591 9 C 0.040884 10 H -0.006780 11 H -0.011365 12 H -0.010755 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.347118 2 C 0.999301 3 O -0.696263 4 O -0.377849 5 H 0.000000 6 O -0.284290 7 H 0.000000 8 H 0.000000 9 C 0.011983 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.8790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5087 Y= 1.5802 Z= 0.0844 Tot= 2.1864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3889 YY= -37.0978 ZZ= -34.9469 XY= -0.2110 XZ= 0.8716 YZ= 0.3368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7556 YY= -1.9533 ZZ= 0.1976 XY= -0.2110 XZ= 0.8716 YZ= 0.3368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0009 YYY= -9.2374 ZZZ= -0.4144 XYY= 0.6995 XXY= 10.7593 XXZ= 0.5781 XZZ= -1.2690 YZZ= -1.1687 YYZ= 1.3345 XYZ= -4.5098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1269 YYYY= -223.7428 ZZZZ= -69.4175 XXXY= -16.0236 XXXZ= -1.7199 YYYX= -12.9033 YYYZ= -4.5916 ZZZX= -1.5041 ZZZY= -2.4544 XXYY= -106.1100 XXZZ= -73.8466 YYZZ= -53.2946 XXYZ= 0.4292 YYXZ= 2.1788 ZZXY= -2.1061 N-N= 2.494464564828D+02 E-N=-1.304181363457D+03 KE= 3.406187296670D+02 Exact polarizability: 45.038 0.238 44.072 -1.309 -3.513 31.767 Approx polarizability: 57.764 -0.067 67.315 -3.486 -9.713 45.786 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394608 -0.001265115 -0.000042546 2 6 0.000113586 -0.002583728 0.000888649 3 8 0.000433821 0.001732167 -0.000556557 4 8 -0.000876462 0.001617911 -0.000196863 5 1 0.000076576 -0.000537394 -0.000063213 6 8 -0.000413659 0.001599929 0.000055601 7 1 0.000201346 -0.000587988 -0.000056559 8 1 -0.000009183 0.000047023 -0.000093160 9 6 0.000116891 -0.000053019 0.000080347 10 1 0.000076371 -0.000094577 0.000037844 11 1 0.000041663 -0.000060638 -0.000013451 12 1 -0.000155557 0.000185429 -0.000040093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583728 RMS 0.000739693 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 249.4464564828 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 249.4464564828 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) = -343.606744967 A.U. after 10 cycles Convg = 0.3223D-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= 5.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21559 -19.16225 -19.14341 -10.33567 -10.25580 Alpha occ. eigenvalues -- -10.18383 -1.12604 -1.04302 -1.01607 -0.77289 Alpha occ. eigenvalues -- -0.67567 -0.60327 -0.54086 -0.50753 -0.48415 Alpha occ. eigenvalues -- -0.45566 -0.42888 -0.40801 -0.39534 -0.37716 Alpha occ. eigenvalues -- -0.34628 -0.33755 -0.29780 -0.27174 Alpha virt. eigenvalues -- -0.00675 0.06047 0.10385 0.12986 0.14216 Alpha virt. eigenvalues -- 0.17024 0.17488 0.21531 0.22435 0.24522 Alpha virt. eigenvalues -- 0.30931 0.38243 0.50414 0.52676 0.55186 Alpha virt. eigenvalues -- 0.57552 0.59559 0.64221 0.65891 0.70116 Alpha virt. eigenvalues -- 0.73184 0.76213 0.77897 0.80533 0.84742 Alpha virt. eigenvalues -- 0.87511 0.89150 0.90952 0.91934 0.95135 Alpha virt. eigenvalues -- 0.95991 0.99465 1.01272 1.05911 1.06821 Alpha virt. eigenvalues -- 1.11212 1.21972 1.24172 1.33857 1.34404 Alpha virt. eigenvalues -- 1.39895 1.51520 1.52737 1.61910 1.65392 Alpha virt. eigenvalues -- 1.71936 1.72620 1.77607 1.78992 1.79721 Alpha virt. eigenvalues -- 1.82743 1.86867 1.93636 1.94878 2.02149 Alpha virt. eigenvalues -- 2.05269 2.10342 2.17195 2.20334 2.28126 Alpha virt. eigenvalues -- 2.33680 2.37364 2.46980 2.49001 2.50577 Alpha virt. eigenvalues -- 2.59655 2.65898 2.73049 2.78021 2.89335 Alpha virt. eigenvalues -- 2.98573 3.09527 3.74147 3.90808 4.07361 Alpha virt. eigenvalues -- 4.24025 4.29861 4.57269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872783 0.319371 -0.075171 -0.085493 0.009077 0.292041 2 C 0.319371 4.438085 0.554404 0.258371 -0.003431 -0.028364 3 O -0.075171 0.554404 8.050255 -0.082341 0.009824 -0.015426 4 O -0.085493 0.258371 -0.082341 8.232671 0.216564 0.001242 5 H 0.009077 -0.003431 0.009824 0.216564 0.350973 -0.000095 6 O 0.292041 -0.028364 -0.015426 0.001242 -0.000095 8.252415 7 H -0.048486 -0.009101 0.037747 0.001190 -0.000146 0.233525 8 H 0.367878 -0.042317 0.001558 0.002449 -0.000499 -0.045045 9 C 0.336901 -0.032431 -0.001497 0.003731 -0.000403 -0.059498 10 H -0.027398 0.004217 -0.000065 0.000002 0.000015 -0.000170 11 H -0.030496 -0.005533 0.001036 -0.000092 -0.000091 0.002313 12 H -0.021856 -0.003331 0.000108 0.003684 -0.000032 0.003542 7 8 9 10 11 12 1 C -0.048486 0.367878 0.336901 -0.027398 -0.030496 -0.021856 2 C -0.009101 -0.042317 -0.032431 0.004217 -0.005533 -0.003331 3 O 0.037747 0.001558 -0.001497 -0.000065 0.001036 0.000108 4 O 0.001190 0.002449 0.003731 0.000002 -0.000092 0.003684 5 H -0.000146 -0.000499 -0.000403 0.000015 -0.000091 -0.000032 6 O 0.233525 -0.045045 -0.059498 -0.000170 0.002313 0.003542 7 H 0.368232 0.006376 0.004185 -0.000441 0.001050 -0.000228 8 H 0.006376 0.606091 -0.060359 -0.005624 0.005857 0.002680 9 C 0.004185 -0.060359 5.174872 0.376820 0.363270 0.345396 10 H -0.000441 -0.005624 0.376820 0.534137 -0.028801 -0.025707 11 H 0.001050 0.005857 0.363270 -0.028801 0.561428 -0.024107 12 H -0.000228 0.002680 0.345396 -0.025707 -0.024107 0.553356 Mulliken atomic charges: 1 1 C 0.090848 2 C 0.550057 3 O -0.480430 4 O -0.551979 5 H 0.418245 6 O -0.636482 7 H 0.406097 8 H 0.160954 9 C -0.450987 10 H 0.173016 11 H 0.154165 12 H 0.166494 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.251802 2 C 0.550057 3 O -0.480430 4 O -0.133733 5 H 0.000000 6 O -0.230385 7 H 0.000000 8 H 0.000000 9 C 0.042689 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.394754 2 C 1.006286 3 O -0.714767 4 O -0.657286 5 H 0.290730 6 O -0.602079 7 H 0.304075 8 H -0.049071 9 C 0.039136 10 H -0.003222 11 H -0.012204 12 H 0.003648 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345683 2 C 1.006286 3 O -0.714767 4 O -0.366556 5 H 0.000000 6 O -0.298005 7 H 0.000000 8 H 0.000000 9 C 0.027357 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.7194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5063 Y= 2.0029 Z= 0.0507 Tot= 2.5066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3108 YY= -36.9767 ZZ= -34.9315 XY= -0.1421 XZ= 0.9236 YZ= 0.3807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7622 YY= -1.9037 ZZ= 0.1415 XY= -0.1421 XZ= 0.9236 YZ= 0.3807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0151 YYY= -7.4044 ZZZ= -0.5078 XYY= 0.9023 XXY= 11.6187 XXZ= 0.5269 XZZ= -1.2293 YZZ= -0.9174 YYZ= 1.3449 XYZ= -4.4950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.2287 YYYY= -222.3581 ZZZZ= -69.3229 XXXY= -15.7645 XXXZ= -1.5041 YYYX= -12.0895 YYYZ= -4.2446 ZZZX= -1.4664 ZZZY= -2.4220 XXYY= -105.7359 XXZZ= -73.7811 YYZZ= -53.1839 XXYZ= 0.5251 YYXZ= 2.4603 ZZXY= -2.0332 N-N= 2.494464564828D+02 E-N=-1.304223370305D+03 KE= 3.406204116097D+02 Exact polarizability: 45.014 0.262 43.934 -1.291 -3.520 31.732 Approx polarizability: 57.779 -0.030 66.991 -3.447 -9.676 45.722 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399000 0.001277981 0.000047759 2 6 -0.000104071 0.002598314 -0.000897864 3 8 -0.000436195 -0.001766027 0.000555655 4 8 0.000876885 -0.001615621 0.000204251 5 1 -0.000079034 0.000531119 0.000066476 6 8 0.000430613 -0.001609251 -0.000051076 7 1 -0.000206117 0.000577023 0.000046031 8 1 0.000005411 -0.000046835 0.000088347 9 6 -0.000111459 0.000044967 -0.000082669 10 1 -0.000080910 0.000108966 -0.000040223 11 1 -0.000042100 0.000053423 0.000017311 12 1 0.000145978 -0.000154059 0.000046002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598314 RMS 0.000744483 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 249.4464564828 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 249.4464564828 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) = -343.605340806 A.U. after 9 cycles Convg = 0.5961D-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= 4.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21652 -19.16184 -19.14126 -10.33553 -10.25561 Alpha occ. eigenvalues -- -10.18824 -1.12646 -1.04258 -1.01454 -0.77427 Alpha occ. eigenvalues -- -0.67789 -0.60375 -0.54036 -0.50730 -0.48436 Alpha occ. eigenvalues -- -0.45636 -0.42982 -0.41020 -0.39782 -0.37993 Alpha occ. eigenvalues -- -0.34481 -0.33768 -0.29756 -0.27013 Alpha virt. eigenvalues -- -0.00673 0.05856 0.10430 0.13046 0.13865 Alpha virt. eigenvalues -- 0.16598 0.17008 0.21588 0.22285 0.24382 Alpha virt. eigenvalues -- 0.30924 0.38283 0.50132 0.52623 0.55118 Alpha virt. eigenvalues -- 0.57222 0.59481 0.64150 0.65956 0.70055 Alpha virt. eigenvalues -- 0.73112 0.76032 0.77824 0.80726 0.84737 Alpha virt. eigenvalues -- 0.87385 0.88752 0.90739 0.91846 0.95145 Alpha virt. eigenvalues -- 0.95556 0.99541 1.01367 1.05996 1.06720 Alpha virt. eigenvalues -- 1.11374 1.22169 1.24062 1.33861 1.34329 Alpha virt. eigenvalues -- 1.39850 1.51530 1.52782 1.61941 1.65302 Alpha virt. eigenvalues -- 1.71864 1.72660 1.77646 1.79041 1.79631 Alpha virt. eigenvalues -- 1.82698 1.86925 1.93659 1.94717 2.02053 Alpha virt. eigenvalues -- 2.05258 2.10315 2.17202 2.20029 2.27856 Alpha virt. eigenvalues -- 2.33574 2.37368 2.46986 2.49114 2.50521 Alpha virt. eigenvalues -- 2.59558 2.65917 2.73093 2.77993 2.89424 Alpha virt. eigenvalues -- 2.98632 3.09545 3.74251 3.90878 4.07340 Alpha virt. eigenvalues -- 4.23854 4.29713 4.57256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868116 0.318290 -0.075059 -0.085271 0.009113 0.294942 2 C 0.318290 4.440052 0.555865 0.255176 -0.003330 -0.028626 3 O -0.075059 0.555865 8.045605 -0.082436 0.010074 -0.015239 4 O -0.085271 0.255176 -0.082436 8.239139 0.215875 0.001234 5 H 0.009113 -0.003330 0.010074 0.215875 0.352800 -0.000096 6 O 0.294942 -0.028626 -0.015239 0.001234 -0.000096 8.243975 7 H -0.048130 -0.008968 0.037029 0.001181 -0.000145 0.234528 8 H 0.370028 -0.041962 0.001490 0.002521 -0.000492 -0.044191 9 C 0.333139 -0.031781 -0.001482 0.003785 -0.000411 -0.059849 10 H -0.027127 0.004160 -0.000066 0.000000 0.000015 -0.000113 11 H -0.030149 -0.005521 0.001052 -0.000064 -0.000093 0.002544 12 H -0.021276 -0.003239 0.000112 0.003734 -0.000036 0.003582 7 8 9 10 11 12 1 C -0.048130 0.370028 0.333139 -0.027127 -0.030149 -0.021276 2 C -0.008968 -0.041962 -0.031781 0.004160 -0.005521 -0.003239 3 O 0.037029 0.001490 -0.001482 -0.000066 0.001052 0.000112 4 O 0.001181 0.002521 0.003785 0.000000 -0.000064 0.003734 5 H -0.000145 -0.000492 -0.000411 0.000015 -0.000093 -0.000036 6 O 0.234528 -0.044191 -0.059849 -0.000113 0.002544 0.003582 7 H 0.364921 0.006301 0.004070 -0.000442 0.001084 -0.000226 8 H 0.006301 0.596262 -0.061087 -0.005555 0.005873 0.002841 9 C 0.004070 -0.061087 5.185099 0.377334 0.360467 0.342467 10 H -0.000442 -0.005555 0.377334 0.533654 -0.029347 -0.026162 11 H 0.001084 0.005873 0.360467 -0.029347 0.572749 -0.025035 12 H -0.000226 0.002841 0.342467 -0.026162 -0.025035 0.563824 Mulliken atomic charges: 1 1 C 0.093384 2 C 0.549883 3 O -0.476946 4 O -0.554873 5 H 0.416726 6 O -0.632691 7 H 0.408798 8 H 0.167969 9 C -0.451750 10 H 0.173649 11 H 0.146439 12 H 0.159413 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.261353 2 C 0.549883 3 O -0.476946 4 O -0.138147 5 H 0.000000 6 O -0.223894 7 H 0.000000 8 H 0.000000 9 C 0.027751 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.394038 2 C 1.004422 3 O -0.709355 4 O -0.659197 5 H 0.288258 6 O -0.597381 7 H 0.306474 8 H -0.043264 9 C 0.041704 10 H -0.003766 11 H -0.018985 12 H -0.002948 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350774 2 C 1.004422 3 O -0.709355 4 O -0.370939 5 H 0.000000 6 O -0.290907 7 H 0.000000 8 H 0.000000 9 C 0.016004 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.8223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5013 Y= 1.8086 Z= -0.0849 Tot= 2.3520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3556 YY= -37.0561 ZZ= -34.9457 XY= -0.2032 XZ= 0.8300 YZ= 0.3115 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7636 YY= -1.9370 ZZ= 0.1734 XY= -0.2032 XZ= 0.8300 YZ= 0.3115 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.9419 YYY= -8.2512 ZZZ= -0.8998 XYY= 0.8048 XXY= 11.2190 XXZ= 0.2896 XZZ= -1.2884 YZZ= -1.0721 YYZ= 1.1568 XYZ= -4.5781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.6625 YYYY= -223.1219 ZZZZ= -69.4049 XXXY= -15.9322 XXXZ= -1.7881 YYYX= -12.5569 YYYZ= -4.5217 ZZZX= -1.8108 ZZZY= -2.6564 XXYY= -105.9437 XXZZ= -73.9096 YYZZ= -53.3225 XXYZ= 0.3631 YYXZ= 2.2159 ZZXY= -2.1958 N-N= 2.494464564828D+02 E-N=-1.304199624343D+03 KE= 3.406197821880D+02 Exact polarizability: 45.024 0.242 44.003 -1.292 -3.499 31.742 Approx polarizability: 57.765 -0.074 67.135 -3.474 -9.657 45.741 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177080 -0.000022795 -0.000684993 2 6 0.000138665 0.000715818 -0.000761192 3 8 -0.000244866 -0.000359078 0.000807266 4 8 0.000271476 -0.000239411 0.000718688 5 1 -0.000072890 -0.000083317 -0.000603919 6 8 0.000133370 0.000043682 0.000824236 7 1 -0.000065846 -0.000001464 -0.000492120 8 1 0.000040043 -0.000061695 0.000242734 9 6 0.000038296 0.000090813 -0.000124942 10 1 -0.000061491 0.000030426 -0.000089226 11 1 -0.000040215 -0.000106687 0.000244434 12 1 0.000040539 -0.000006292 -0.000080965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824236 RMS 0.000357697 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 249.4464564828 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 249.4464564828 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) = -343.605441259 A.U. after 9 cycles Convg = 0.6076D-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= 5.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21693 -19.16126 -19.14216 -10.33536 -10.25712 Alpha occ. eigenvalues -- -10.18572 -1.12652 -1.04262 -1.01505 -0.77405 Alpha occ. eigenvalues -- -0.67711 -0.60420 -0.54083 -0.50716 -0.48460 Alpha occ. eigenvalues -- -0.45644 -0.42947 -0.40910 -0.39674 -0.37838 Alpha occ. eigenvalues -- -0.34561 -0.33751 -0.29695 -0.27116 Alpha virt. eigenvalues -- -0.00675 0.05901 0.10449 0.12809 0.14141 Alpha virt. eigenvalues -- 0.16752 0.17195 0.21502 0.22350 0.24391 Alpha virt. eigenvalues -- 0.30917 0.38293 0.50338 0.52499 0.55028 Alpha virt. eigenvalues -- 0.57422 0.59404 0.64233 0.65949 0.69948 Alpha virt. eigenvalues -- 0.73109 0.75994 0.77827 0.80798 0.84870 Alpha virt. eigenvalues -- 0.87251 0.88887 0.90760 0.91861 0.95184 Alpha virt. eigenvalues -- 0.95856 0.99456 1.01352 1.05946 1.06799 Alpha virt. eigenvalues -- 1.11393 1.22106 1.24106 1.33827 1.34325 Alpha virt. eigenvalues -- 1.39870 1.51493 1.52768 1.61922 1.65321 Alpha virt. eigenvalues -- 1.71827 1.72608 1.77673 1.79028 1.79664 Alpha virt. eigenvalues -- 1.82789 1.86863 1.93612 1.94793 2.02127 Alpha virt. eigenvalues -- 2.05221 2.10287 2.17139 2.20188 2.27995 Alpha virt. eigenvalues -- 2.33614 2.37318 2.46944 2.49060 2.50501 Alpha virt. eigenvalues -- 2.59585 2.65922 2.73043 2.77931 2.89471 Alpha virt. eigenvalues -- 2.98637 3.09534 3.74193 3.90807 4.07376 Alpha virt. eigenvalues -- 4.23973 4.29791 4.57167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870252 0.318279 -0.074886 -0.085934 0.009103 0.295490 2 C 0.318279 4.442903 0.557083 0.252856 -0.003355 -0.028915 3 O -0.074886 0.557083 8.038075 -0.082561 0.010111 -0.015187 4 O -0.085934 0.252856 -0.082561 8.245793 0.216354 0.001238 5 H 0.009103 -0.003355 0.010111 0.216354 0.350632 -0.000095 6 O 0.295490 -0.028915 -0.015187 0.001238 -0.000095 8.245957 7 H -0.048409 -0.008326 0.036843 0.001182 -0.000143 0.235422 8 H 0.365039 -0.043030 0.001564 0.002618 -0.000510 -0.045697 9 C 0.335920 -0.032524 -0.001538 0.003872 -0.000409 -0.059550 10 H -0.027383 0.004235 -0.000064 -0.000002 0.000015 -0.000232 11 H -0.029679 -0.005296 0.001023 -0.000090 -0.000089 0.002317 12 H -0.022047 -0.003501 0.000108 0.003730 -0.000033 0.003616 7 8 9 10 11 12 1 C -0.048409 0.365039 0.335920 -0.027383 -0.029679 -0.022047 2 C -0.008326 -0.043030 -0.032524 0.004235 -0.005296 -0.003501 3 O 0.036843 0.001564 -0.001538 -0.000064 0.001023 0.000108 4 O 0.001182 0.002618 0.003872 -0.000002 -0.000090 0.003730 5 H -0.000143 -0.000510 -0.000409 0.000015 -0.000089 -0.000033 6 O 0.235422 -0.045697 -0.059550 -0.000232 0.002317 0.003616 7 H 0.360584 0.006365 0.004141 -0.000436 0.001005 -0.000227 8 H 0.006365 0.623530 -0.062639 -0.005641 0.005863 0.002941 9 C 0.004141 -0.062639 5.179699 0.376067 0.365459 0.342366 10 H -0.000436 -0.005641 0.376067 0.538728 -0.027958 -0.027005 11 H 0.001005 0.005863 0.365459 -0.027958 0.547014 -0.023918 12 H -0.000227 0.002941 0.342366 -0.027005 -0.023918 0.567011 Mulliken atomic charges: 1 1 C 0.094256 2 C 0.549592 3 O -0.470569 4 O -0.559056 5 H 0.418421 6 O -0.634363 7 H 0.411999 8 H 0.149597 9 C -0.450863 10 H 0.169677 11 H 0.164349 12 H 0.156961 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.243853 2 C 0.549592 3 O -0.470569 4 O -0.140635 5 H 0.000000 6 O -0.222364 7 H 0.000000 8 H 0.000000 9 C 0.040123 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.401482 2 C 1.001223 3 O -0.701700 4 O -0.663684 5 H 0.290178 6 O -0.601464 7 H 0.310086 8 H -0.059485 9 C 0.038331 10 H -0.006234 11 H -0.004666 12 H -0.004067 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341997 2 C 1.001223 3 O -0.701700 4 O -0.373506 5 H 0.000000 6 O -0.291378 7 H 0.000000 8 H 0.000000 9 C 0.023364 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.7760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5138 Y= 1.7748 Z= 0.2201 Tot= 2.3431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3444 YY= -37.0163 ZZ= -34.9343 XY= -0.1495 XZ= 0.9650 YZ= 0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7540 YY= -1.9180 ZZ= 0.1640 XY= -0.1495 XZ= 0.9650 YZ= 0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0747 YYY= -8.3870 ZZZ= -0.0224 XYY= 0.7983 XXY= 11.1596 XXZ= 0.8152 XZZ= -1.2115 YZZ= -1.0150 YYZ= 1.5231 XYZ= -4.4269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.6919 YYYY= -222.9574 ZZZZ= -69.3475 XXXY= -15.8549 XXXZ= -1.4366 YYYX= -12.4326 YYYZ= -4.3144 ZZZX= -1.1611 ZZZY= -2.2211 XXYY= -105.8999 XXZZ= -73.7208 YYZZ= -53.1562 XXYZ= 0.5908 YYXZ= 2.4234 ZZXY= -1.9445 N-N= 2.494464564828D+02 E-N=-1.304205027030D+03 KE= 3.406193204909D+02 Exact polarizability: 45.026 0.259 43.997 -1.308 -3.534 31.759 Approx polarizability: 57.772 -0.021 67.159 -3.459 -9.733 45.772 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185151 0.000026529 0.000717391 2 6 -0.000140850 -0.000707719 0.000748979 3 8 0.000248973 0.000352278 -0.000805057 4 8 -0.000269945 0.000225849 -0.000713263 5 1 0.000072835 0.000076208 0.000608113 6 8 -0.000129788 -0.000043481 -0.000818815 7 1 0.000068507 0.000005732 0.000479713 8 1 -0.000045510 0.000062879 -0.000276016 9 6 -0.000041281 -0.000084972 0.000095187 10 1 0.000056701 -0.000021130 0.000088193 11 1 0.000041674 0.000097360 -0.000213383 12 1 -0.000046467 0.000010466 0.000088958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818815 RMS 0.000356747 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.6690529468D-04 Isotropic polarizability= 40.26 Bohr**3. 1 2 3 1 0.450277D+02 2 0.250094D+00 0.440009D+02 3 -0.130024D+01 -0.351672D+01 0.317498D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.1402785000D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 1.1678753900D-03 Max difference in off-diagonal hyperpolarizabilities= 1.5703881588D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.526665D+02 K= 2 block: 1 2 1 0.635619D+01 2 -0.625854D+01 0.366125D+02 K= 3 block: 1 2 3 1 -0.695726D+00 2 -0.468374D+01 0.169548D+01 3 0.424999D+01 0.920197D+01 -0.453589D+01 Full mass-weighted force constant matrix: Low frequencies --- -9.4879 -7.7784 0.0008 0.0009 0.0016 4.8752 Low frequencies --- 41.4465 234.1704 247.4312 Diagonal vibrational polarizability: 27.9954396 15.7688334 76.1206291 Diagonal vibrational hyperpolarizability: -50.9853108 -92.1712230 544.2246947 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 -- 41.4340 234.1689 247.4276 Red. masses -- 6.0454 1.8904 1.3931 Frc consts -- 0.0061 0.0611 0.0502 IR Inten -- 4.3912 2.8026 0.9253 Raman Activ -- 0.7648 0.8077 0.1261 Depolar (P) -- 0.7497 0.7207 0.5476 Depolar (U) -- 0.8570 0.8377 0.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.01 -0.05 -0.07 0.00 0.04 0.01 2 6 0.01 0.03 0.00 0.02 -0.03 -0.04 0.00 0.03 0.00 3 8 0.09 0.14 0.30 0.00 0.02 0.04 0.06 -0.01 -0.02 4 8 -0.06 -0.09 -0.28 0.10 0.05 0.06 -0.09 -0.04 0.00 5 1 -0.04 -0.05 -0.17 0.11 0.15 0.17 -0.07 -0.12 0.00 6 8 -0.04 -0.01 -0.27 0.04 -0.03 -0.05 -0.05 0.01 0.01 7 1 0.18 0.14 0.25 0.14 0.02 0.16 -0.13 0.01 -0.10 8 1 0.05 0.24 0.06 0.07 -0.06 -0.06 0.02 0.05 0.01 9 6 -0.02 -0.11 0.25 -0.19 0.01 0.01 0.09 -0.01 0.01 10 1 -0.01 -0.05 0.29 -0.08 -0.15 0.43 0.21 -0.46 0.32 11 1 -0.04 -0.33 0.19 -0.65 0.22 0.03 -0.32 0.25 0.04 12 1 -0.02 -0.08 0.44 -0.03 0.02 -0.35 0.50 0.13 -0.35 4 5 6 A A A Frequencies -- 316.8762 332.1384 404.0068 Red. masses -- 2.6035 1.5393 2.8775 Frc consts -- 0.1540 0.1001 0.2767 IR Inten -- 23.6618 62.8848 12.8694 Raman Activ -- 0.6639 0.6077 1.6139 Depolar (P) -- 0.5972 0.5748 0.7283 Depolar (U) -- 0.7478 0.7300 0.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 0.00 -0.01 -0.09 -0.02 -0.02 -0.13 2 6 0.04 0.06 -0.11 0.02 0.03 -0.04 -0.07 0.01 -0.11 3 8 0.19 0.02 -0.06 0.10 0.04 0.04 -0.05 0.06 0.01 4 8 -0.07 0.01 0.06 -0.02 0.01 0.00 -0.13 0.03 0.05 5 1 -0.01 -0.09 0.18 0.02 0.01 0.11 -0.05 -0.01 0.28 6 8 -0.17 -0.10 0.05 -0.01 0.01 0.09 0.18 0.10 0.09 7 1 -0.08 0.30 0.74 -0.37 -0.24 -0.79 0.39 0.15 0.45 8 1 0.22 -0.07 -0.06 0.03 0.00 -0.09 0.08 -0.12 -0.14 9 6 -0.03 0.02 0.01 -0.07 -0.06 0.01 0.03 -0.18 -0.02 10 1 -0.06 0.24 -0.03 -0.07 0.04 0.04 0.05 -0.31 0.01 11 1 0.06 -0.12 -0.01 -0.07 -0.23 -0.03 0.00 -0.42 -0.08 12 1 -0.21 -0.04 0.16 -0.13 -0.08 0.13 0.18 -0.06 0.21 7 8 9 A A A Frequencies -- 498.6513 598.4671 648.9552 Red. masses -- 3.8501 1.6745 2.3673 Frc consts -- 0.5640 0.3534 0.5874 IR Inten -- 15.2053 49.2308 46.5801 Raman Activ -- 1.4934 4.0760 3.8081 Depolar (P) -- 0.4219 0.6697 0.6931 Depolar (U) -- 0.5934 0.8022 0.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.09 0.07 -0.05 -0.04 0.02 -0.08 -0.06 0.14 2 6 0.02 0.10 -0.01 0.01 0.08 0.11 -0.09 0.03 0.02 3 8 -0.08 0.15 -0.03 0.09 -0.01 -0.03 0.14 -0.07 -0.03 4 8 -0.22 -0.02 0.05 -0.02 0.08 0.02 -0.07 0.12 -0.10 5 1 -0.12 -0.41 0.09 -0.22 -0.24 -0.86 0.03 0.59 0.59 6 8 0.15 -0.19 -0.07 0.04 -0.01 -0.01 0.06 -0.04 -0.02 7 1 0.06 -0.27 -0.30 0.13 -0.03 0.08 0.17 -0.16 -0.04 8 1 0.26 -0.06 0.08 -0.16 -0.09 0.01 -0.08 -0.02 0.15 9 6 0.01 0.09 0.02 -0.06 -0.08 -0.04 -0.02 -0.02 0.00 10 1 0.01 0.36 0.08 -0.05 -0.08 0.00 -0.06 -0.07 -0.17 11 1 -0.03 0.31 0.07 -0.10 -0.08 -0.04 0.13 0.20 0.06 12 1 -0.25 -0.09 -0.22 -0.06 -0.08 -0.04 -0.02 -0.05 -0.14 10 11 12 A A A Frequencies -- 746.2758 809.1051 939.8982 Red. masses -- 3.2942 2.4910 2.0711 Frc consts -- 1.0809 0.9608 1.0780 IR Inten -- 63.2264 28.1872 0.9594 Raman Activ -- 3.9721 4.8715 5.0380 Depolar (P) -- 0.0883 0.1116 0.6184 Depolar (U) -- 0.1622 0.2008 0.7642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.11 -0.04 0.17 0.17 0.03 0.05 2 6 0.18 0.15 0.26 0.07 -0.01 -0.18 -0.03 -0.02 0.01 3 8 -0.04 0.08 -0.13 0.03 0.13 -0.01 -0.02 -0.04 0.03 4 8 0.01 -0.13 -0.08 0.05 -0.06 0.06 -0.02 0.02 0.00 5 1 0.25 -0.13 0.69 0.12 -0.41 0.00 -0.06 0.15 -0.05 6 8 -0.02 0.04 0.00 -0.02 0.06 -0.01 -0.05 0.12 -0.01 7 1 0.05 0.07 0.15 0.11 -0.10 -0.05 -0.09 0.17 0.01 8 1 -0.32 -0.08 -0.02 0.04 0.18 0.23 0.29 0.23 0.10 9 6 -0.07 -0.10 -0.06 -0.08 -0.08 0.00 0.02 -0.18 -0.05 10 1 -0.04 -0.03 0.08 -0.18 -0.33 -0.46 0.00 0.26 -0.01 11 1 -0.19 -0.18 -0.09 0.29 0.28 0.10 -0.08 0.20 0.03 12 1 -0.12 -0.12 -0.03 0.04 -0.06 -0.22 -0.40 -0.46 -0.47 13 14 15 A A A Frequencies -- 1060.5076 1115.2939 1162.2521 Red. masses -- 1.7704 2.6103 2.8204 Frc consts -- 1.1731 1.9130 2.2447 IR Inten -- 49.8683 28.8891 247.1146 Raman Activ -- 3.1478 3.7662 1.7733 Depolar (P) -- 0.7427 0.3255 0.6937 Depolar (U) -- 0.8524 0.4912 0.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.05 0.04 0.19 0.23 -0.16 0.15 -0.08 2 6 0.01 0.02 0.08 -0.03 -0.03 -0.09 -0.12 0.07 -0.02 3 8 -0.02 -0.03 0.00 0.01 0.01 0.02 0.03 0.07 -0.03 4 8 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.07 -0.15 0.05 5 1 -0.04 0.12 -0.03 -0.01 0.07 0.00 -0.12 0.42 -0.15 6 8 0.05 -0.09 0.01 0.03 -0.08 -0.02 0.09 -0.11 0.04 7 1 -0.22 0.19 0.03 -0.08 0.02 -0.03 -0.09 0.09 0.09 8 1 0.37 0.32 0.02 -0.15 0.01 0.18 -0.29 0.32 -0.03 9 6 -0.14 -0.02 0.00 -0.02 -0.01 -0.19 0.08 -0.07 0.05 10 1 -0.21 -0.46 -0.42 0.09 -0.04 0.28 0.04 0.36 0.03 11 1 0.27 0.04 0.03 -0.39 -0.60 -0.34 -0.06 0.31 0.12 12 1 0.24 0.16 -0.02 -0.03 0.05 0.26 -0.23 -0.26 -0.26 16 17 18 A A A Frequencies -- 1203.6612 1290.6850 1367.5229 Red. masses -- 1.8944 1.3049 1.7838 Frc consts -- 1.6171 1.2807 1.9654 IR Inten -- 54.7043 29.3190 96.0652 Raman Activ -- 3.1200 8.0047 2.0942 Depolar (P) -- 0.6403 0.7495 0.7104 Depolar (U) -- 0.7807 0.8568 0.8307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.04 0.11 -0.08 0.02 0.01 0.10 -0.02 2 6 0.11 -0.08 -0.03 0.01 -0.02 -0.04 0.18 -0.12 0.00 3 8 -0.03 -0.06 0.03 0.01 0.03 -0.01 -0.01 0.04 -0.01 4 8 -0.03 0.14 -0.04 -0.02 -0.02 0.02 -0.07 0.00 0.02 5 1 0.20 -0.59 0.19 -0.12 0.29 -0.09 -0.24 0.56 -0.17 6 8 0.03 -0.06 0.03 0.02 0.02 -0.01 -0.05 -0.01 0.02 7 1 -0.13 0.12 0.07 -0.36 0.39 0.01 0.42 -0.46 0.01 8 1 -0.55 0.32 0.00 -0.73 -0.09 -0.02 -0.15 -0.17 -0.10 9 6 0.03 -0.03 0.03 -0.04 0.01 0.03 0.01 0.01 0.04 10 1 0.00 0.11 -0.03 -0.04 -0.10 -0.04 -0.04 -0.11 -0.16 11 1 -0.04 0.12 0.05 0.13 0.03 0.04 -0.04 -0.06 0.01 12 1 -0.11 -0.13 -0.14 0.09 0.06 -0.02 -0.09 -0.08 -0.15 19 20 21 A A A Frequencies -- 1374.7960 1429.1531 1471.4438 Red. masses -- 1.2727 1.2510 1.5105 Frc consts -- 1.4173 1.5055 1.9269 IR Inten -- 16.6582 9.2956 18.5623 Raman Activ -- 6.5461 2.1624 6.7209 Depolar (P) -- 0.6275 0.7026 0.7465 Depolar (U) -- 0.7711 0.8253 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.02 -0.02 -0.02 0.00 -0.12 -0.02 0.03 2 6 0.05 -0.02 0.01 -0.02 0.02 0.00 0.13 -0.06 0.01 3 8 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 4 8 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.04 0.01 0.00 5 1 -0.09 0.20 -0.07 0.02 -0.05 0.01 -0.10 0.21 -0.07 6 8 -0.01 0.00 0.02 0.02 0.00 -0.01 0.05 0.01 -0.02 7 1 0.05 -0.03 0.06 -0.14 0.15 0.00 -0.44 0.46 -0.04 8 1 0.02 0.89 0.25 0.06 -0.03 0.00 0.39 -0.23 0.01 9 6 0.01 0.04 -0.05 0.07 0.10 0.07 0.04 -0.02 -0.03 10 1 0.07 -0.03 0.14 -0.01 -0.44 -0.31 0.05 -0.03 0.02 11 1 -0.05 -0.13 -0.09 -0.25 -0.46 -0.09 -0.19 0.30 0.04 12 1 -0.03 0.05 0.11 -0.43 -0.23 -0.35 -0.16 -0.04 0.35 22 23 24 A A A Frequencies -- 1523.0651 1529.2048 1830.3322 Red. masses -- 1.0815 1.0910 9.8123 Frc consts -- 1.4781 1.5032 19.3679 IR Inten -- 10.0054 1.5127 260.1484 Raman Activ -- 15.1931 11.1701 7.2133 Depolar (P) -- 0.7472 0.7480 0.1575 Depolar (U) -- 0.8553 0.8558 0.2721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 0.06 -0.01 -0.01 -0.04 -0.01 0.02 2 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.29 0.59 -0.30 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.37 0.18 4 8 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.07 0.03 5 1 -0.02 0.05 -0.02 0.02 -0.04 0.02 -0.15 0.42 -0.13 6 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 7 1 -0.11 0.12 0.00 0.10 -0.11 0.00 0.11 -0.13 0.03 8 1 0.12 0.00 0.04 -0.13 0.08 0.01 -0.15 -0.03 -0.01 9 6 0.00 -0.02 0.04 0.04 -0.02 0.01 -0.01 -0.01 0.00 10 1 -0.12 0.54 -0.28 -0.12 0.00 -0.54 -0.01 0.01 0.04 11 1 -0.22 -0.35 -0.07 -0.63 0.26 0.03 0.04 0.04 0.01 12 1 0.48 0.16 -0.35 0.03 0.06 0.41 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 3023.4255 3063.7571 3139.0275 Red. masses -- 1.0835 1.0344 1.1032 Frc consts -- 5.8355 5.7205 6.4049 IR Inten -- 27.3729 14.1716 22.5354 Raman Activ -- 103.6093 93.8181 51.6252 Depolar (P) -- 0.2890 0.0051 0.6501 Depolar (U) -- 0.4485 0.0101 0.7880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 -0.26 0.96 0.00 -0.01 0.03 0.00 0.02 -0.08 9 6 0.00 0.00 0.01 -0.02 -0.03 -0.03 -0.02 -0.05 0.07 10 1 0.02 0.00 0.00 0.49 0.03 -0.14 0.39 0.01 -0.09 11 1 0.01 0.02 -0.08 -0.04 -0.15 0.63 0.05 0.17 -0.72 12 1 -0.02 0.02 -0.01 -0.25 0.49 -0.10 -0.24 0.46 -0.07 28 29 30 A A A Frequencies -- 3149.1344 3662.7274 3681.5643 Red. masses -- 1.1039 1.0651 1.0641 Frc consts -- 6.4498 8.4191 8.4978 IR Inten -- 15.5350 72.1891 52.2722 Raman Activ -- 70.7521 46.0769 119.1729 Depolar (P) -- 0.7174 0.1471 0.3162 Depolar (U) -- 0.8355 0.2565 0.4804 Atom AN X Y Z X Y Z X Y Z 1 6 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 -0.06 -0.01 0.02 5 1 0.00 0.00 0.00 0.03 0.01 -0.01 0.93 0.20 -0.29 6 8 0.00 0.00 0.00 -0.04 -0.04 0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.62 0.65 -0.45 -0.02 -0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.08 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.73 -0.06 0.20 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.28 0.57 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 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 -- 353.10010 554.59321 803.81497 X 0.99824 0.05769 0.01342 Y -0.05795 0.99813 0.01926 Z -0.01228 -0.02000 0.99972 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24530 0.15618 0.10775 Rotational constants (GHZ): 5.11113 3.25417 2.24522 Zero-point vibrational energy 250587.5 (Joules/Mol) 59.89185 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.61 336.92 355.99 455.91 477.87 (Kelvin) 581.28 717.45 861.06 933.70 1073.72 1164.12 1352.30 1525.83 1604.66 1672.22 1731.80 1857.01 1967.56 1978.02 2056.23 2117.08 2191.35 2200.18 2633.44 4350.03 4408.06 4516.35 4530.90 5269.84 5296.94 Zero-point correction= 0.095444 (Hartree/Particle) Thermal correction to Energy= 0.102092 Thermal correction to Enthalpy= 0.103037 Thermal correction to Gibbs Free Energy= 0.064706 Sum of electronic and zero-point Energies= -343.509891 Sum of electronic and thermal Energies= -343.503242 Sum of electronic and thermal Enthalpies= -343.502298 Sum of electronic and thermal Free Energies= -343.540629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.064 22.998 80.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.405 Rotational 0.889 2.981 26.557 Vibrational 62.287 17.036 14.713 Vibration 1 0.594 1.981 5.189 Vibration 2 0.654 1.789 1.847 Vibration 3 0.661 1.767 1.749 Vibration 4 0.704 1.641 1.326 Vibration 5 0.714 1.611 1.250 Vibration 6 0.769 1.461 0.948 Vibration 7 0.854 1.253 0.662 Vibration 8 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.172814D-29 -29.762420 -68.530505 Total V=0 0.137581D+15 14.138560 32.555238 Vib (Bot) 0.362386D-42 -42.440829 -97.723621 Vib (Bot) 1 0.499300D+01 0.698361 1.608037 Vib (Bot) 2 0.839550D+00 -0.075954 -0.174890 Vib (Bot) 3 0.789761D+00 -0.102504 -0.236025 Vib (Bot) 4 0.594340D+00 -0.225965 -0.520304 Vib (Bot) 5 0.561814D+00 -0.250407 -0.576584 Vib (Bot) 6 0.439874D+00 -0.356672 -0.821267 Vib (Bot) 7 0.329990D+00 -0.481500 -1.108694 Vib (Bot) 8 0.249897D+00 -0.602239 -1.386706 Vib (V=0) 0.288504D+02 1.460151 3.362122 Vib (V=0) 1 0.551797D+01 0.741779 1.708010 Vib (V=0) 2 0.147716D+01 0.169428 0.390122 Vib (V=0) 3 0.143473D+01 0.156770 0.360977 Vib (V=0) 4 0.127669D+01 0.106084 0.244267 Vib (V=0) 5 0.125209D+01 0.097635 0.224812 Vib (V=0) 6 0.116595D+01 0.066680 0.153536 Vib (V=0) 7 0.109908D+01 0.041028 0.094471 Vib (V=0) 8 0.105897D+01 0.024884 0.057298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335775D+08 7.526048 17.329367 Rotational 0.142024D+06 5.152361 11.863749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001278 0.000009095 -0.000002103 2 6 -0.000003790 -0.000000006 -0.000001856 3 8 -0.000000378 -0.000003503 -0.000003346 4 8 0.000008353 -0.000001671 0.000001809 5 1 0.000003242 -0.000001794 0.000000765 6 8 0.000005004 0.000002223 0.000000657 7 1 -0.000006475 -0.000003330 -0.000004922 8 1 0.000000081 -0.000002628 0.000002799 9 6 -0.000004022 -0.000004579 0.000000901 10 1 -0.000004628 0.000003446 0.000002387 11 1 0.000003173 -0.000000987 -0.000000160 12 1 0.000000717 0.000003734 0.000003069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009095 RMS 0.000003554 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000009( 13) -0.000002( 25) 2 C -0.000004( 2) 0.000000( 14) -0.000002( 26) 3 O 0.000000( 3) -0.000004( 15) -0.000003( 27) 4 O 0.000008( 4) -0.000002( 16) 0.000002( 28) 5 H 0.000003( 5) -0.000002( 17) 0.000001( 29) 6 O 0.000005( 6) 0.000002( 18) 0.000001( 30) 7 H -0.000006( 7) -0.000003( 19) -0.000005( 31) 8 H 0.000000( 8) -0.000003( 20) 0.000003( 32) 9 C -0.000004( 9) -0.000005( 21) 0.000001( 33) 10 H -0.000005( 10) 0.000003( 22) 0.000002( 34) 11 H 0.000003( 11) -0.000001( 23) 0.000000( 35) 12 H 0.000001( 12) 0.000004( 24) 0.000003( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000009095 RMS 0.000003554 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 --- 0.00051 0.00261 0.00592 0.00819 0.01737 Eigenvalues --- 0.02447 0.02845 0.04313 0.05056 0.05955 Eigenvalues --- 0.06809 0.08405 0.10656 0.11898 0.12181 Eigenvalues --- 0.14503 0.20624 0.22684 0.27867 0.39665 Eigenvalues --- 0.48760 0.62808 0.67786 0.72842 0.78330 Eigenvalues --- 0.81564 0.84984 0.97485 1.03403 1.67564 Angle between quadratic step and forces= 71.74 degrees. Linear search not attempted -- first point. TrRot= 0.000248 0.000179 -0.000005 1.031799 -0.000166 -1.031854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17221 0.00000 0.00000 0.00090 0.00126 -0.17095 Y1 -0.22750 0.00001 0.00000 0.00030 0.00070 -0.22680 Z1 -1.49071 0.00000 0.00000 0.00013 0.00008 -1.49064 X2 -0.37423 0.00000 0.00000 0.00024 0.00035 -0.37388 Y2 -0.41636 0.00000 0.00000 -0.00018 -0.00018 -0.41654 Z2 1.37360 0.00000 0.00000 0.00006 -0.00004 1.37357 X3 1.28174 0.00000 0.00000 -0.00183 -0.00188 1.27986 Y3 -1.29669 0.00000 0.00000 -0.00429 -0.00456 -1.30125 Z3 2.69692 0.00000 0.00000 -0.00006 -0.00014 2.69678 X4 -2.55776 0.00001 0.00000 0.00170 0.00179 -2.55597 Y4 0.51162 0.00000 0.00000 0.00311 0.00311 0.51473 Z4 2.29301 0.00000 0.00000 0.00014 -0.00001 2.29299 X5 -2.48230 0.00000 0.00000 0.00080 0.00072 -2.48158 Y5 0.32531 0.00000 0.00000 0.00137 0.00110 0.32641 Z5 4.12681 0.00000 0.00000 -0.00001 -0.00018 4.12663 X6 2.02649 0.00001 0.00000 0.00259 0.00295 2.02944 Y6 -1.49706 0.00000 0.00000 0.00287 0.00327 -1.49379 Z6 -2.29984 0.00000 0.00000 0.00069 0.00064 -2.29919 X7 2.95360 -0.00001 0.00000 -0.00191 -0.00170 2.95190 Y7 -1.94386 0.00000 0.00000 -0.00443 -0.00431 -1.94817 Z7 -0.77125 0.00000 0.00000 0.00128 0.00124 -0.77000 X8 -1.84290 0.00000 0.00000 0.00164 0.00202 -1.84088 Y8 -1.17215 0.00000 0.00000 -0.00143 -0.00082 -1.17298 Z8 -2.29080 0.00000 0.00000 0.00029 -0.00004 -2.29084 X9 -0.15690 0.00000 0.00000 -0.00157 -0.00098 -0.15788 Y9 2.54330 0.00000 0.00000 -0.00008 0.00045 2.54375 Z9 -2.35468 0.00000 0.00000 -0.00065 -0.00031 -2.35499 X10 0.06757 0.00000 0.00000 -0.00224 -0.00147 0.06610 Y10 2.59831 0.00000 0.00000 -0.00039 0.00041 2.59872 Z10 -4.40833 0.00000 0.00000 -0.00073 -0.00036 -4.40870 X11 1.43728 0.00000 0.00000 -0.00206 -0.00149 1.43580 Y11 3.55222 0.00000 0.00000 0.00131 0.00163 3.55385 Z11 -1.50390 0.00000 0.00000 -0.00141 -0.00079 -1.50469 X12 -1.91698 0.00000 0.00000 -0.00216 -0.00156 -1.91855 Y12 3.50055 0.00000 0.00000 -0.00134 -0.00079 3.49977 Z12 -1.84253 0.00000 0.00000 -0.00042 -0.00009 -1.84262 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004564 0.001800 NO RMS Displacement 0.001676 0.001200 NO Predicted change in Energy=-3.863389D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6O3|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Lactic acid (2-Hydroxypropionic a cid)||0,1|C,-0.0911286712,-0.1203885348,-0.7888520366|C,-0.1980353013, -0.2203293191,0.7268801921|O,0.6782681926,-0.6861764239,1.4271489376|O ,-1.3535057322,0.2707390143,1.2134060853|H,-1.3135763422,0.1721464349, 2.183811664|O,1.0723714813,-0.7922109412,-1.2170202738|H,1.5629802927, -1.0286481427,-0.4081265039|H,-0.9752225891,-0.6202767538,-1.212241054 2|C,-0.0830300242,1.3458567811,-1.2460414177|H,0.0357564225,1.37496423 26,-2.3327896601|H,0.7605770811,1.8797540618,-0.7958273298|H,-1.014422 4182,1.8524134113,-0.9750255353||Version=x86-Win32-G03RevB.04|State=1- 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ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 26 minutes 49.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 04:55:09 2010.