Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------------------------- D-Glyceraldehyde((CHO)(H)C(OH)(CH2OH)) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63266 -0.33401 -1.03106 C 0.56772 -0.09969 0.47716 H 1.48727 -0.98263 -1.26856 H 0.74828 0.62855 -1.54537 H 1.55669 0.22375 0.83055 C -0.41395 1.03117 0.81748 H -1.09654 0.79753 1.66406 O -0.43537 2.09533 0.24239 O -0.60332 -0.97039 -1.3637 H -0.57527 -1.24273 -2.29232 O 0.23772 -1.28506 1.17248 H -0.43133 -1.72832 0.62075 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 0.632661 -0.334014 -1.031056 2 6 0 0.567716 -0.099686 0.477164 3 1 0 1.487273 -0.982628 -1.268557 4 1 0 0.748285 0.628553 -1.545370 5 1 0 1.556688 0.223746 0.830548 6 6 0 -0.413950 1.031170 0.817475 7 1 0 -1.096536 0.797534 1.664055 8 8 0 -0.435365 2.095327 0.242393 9 8 0 -0.603316 -0.970394 -1.363701 10 1 0 -0.575275 -1.242729 -2.292319 11 8 0 0.237722 -1.285056 1.172482 12 1 0 -0.431334 -1.728316 0.620751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527696 0.000000 3 H 1.098848 2.161646 0.000000 4 H 1.097462 2.157216 1.794054 0.000000 5 H 2.151858 1.098888 2.422065 2.542119 0.000000 6 C 2.525112 1.535681 3.467212 2.663818 2.129675 7 H 3.396196 2.232364 4.294795 3.705716 2.839641 8 O 2.943476 2.424742 3.931070 2.597797 2.795893 9 O 1.429430 2.349091 2.092789 2.101537 3.302471 10 H 1.968669 3.206713 2.317293 2.410692 4.055627 11 O 2.432290 1.413316 2.758897 3.362928 2.032996 12 H 2.409280 1.916026 2.794028 3.411512 2.794064 6 7 8 9 10 6 C 0.000000 7 H 1.112299 0.000000 8 O 1.209796 2.035323 0.000000 9 O 2.966420 3.540641 3.465024 0.000000 10 H 3.855835 4.481883 4.193680 0.968134 0.000000 11 O 2.432203 2.521719 3.570028 2.690460 3.559157 12 H 2.766544 2.812631 3.842319 2.131214 2.956770 11 12 11 O 0.000000 12 H 0.973921 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 -0.830153 -0.674147 0.656715 2 6 0 0.046771 0.565361 0.487958 3 1 0 -1.621647 -0.470563 1.391261 4 1 0 -0.213637 -1.512885 1.004347 5 1 0 0.361459 0.917154 1.480313 6 6 0 1.328786 0.231903 -0.288932 7 1 0 1.579543 0.967915 -1.084303 8 8 0 2.026810 -0.726817 -0.049714 9 8 0 -1.382327 -0.920157 -0.638605 10 1 0 -2.034660 -1.632299 -0.570788 11 8 0 -0.661100 1.621347 -0.129519 12 1 0 -1.210542 1.196988 -0.812568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8025715 3.0238473 2.2348576 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.568761347397 -1.273953650745 1.241010895534 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 -1.568761347397 -1.273953650745 1.241010895534 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 -1.568761347397 -1.273953650745 1.241010895534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.568761347397 -1.273953650745 1.241010895534 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.088383489742 1.068378108343 0.922107203846 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.088383489742 1.068378108343 0.922107203846 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.088383489742 1.068378108343 0.922107203846 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.088383489742 1.068378108343 0.922107203846 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -3.064468837684 -0.889236108737 2.629102169637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -3.064468837684 -0.889236108737 2.629102169637 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.403714485801 -2.858939239077 1.897941327636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.403714485801 -2.858939239077 1.897941327636 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.683058066637 1.733169887795 2.797385837212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 0.683058066637 1.733169887795 2.797385837212 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.511041021229 0.438233756683 -0.546002472920 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 C6 Shell 16 SP 3 bf 38 - 41 2.511041021229 0.438233756683 -0.546002472920 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 C6 Shell 17 SP 1 bf 42 - 45 2.511041021229 0.438233756683 -0.546002472920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.511041021229 0.438233756683 -0.546002472920 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.984904505783 1.829094937570 -2.049036425129 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.984904505783 1.829094937570 -2.049036425129 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.830115884008 -1.373484468630 -0.093945895846 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 O8 Shell 22 SP 3 bf 55 - 58 3.830115884008 -1.373484468630 -0.093945895846 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 O8 Shell 23 SP 1 bf 59 - 62 3.830115884008 -1.373484468630 -0.093945895846 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.830115884008 -1.373484468630 -0.093945895846 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -2.612220377742 -1.738844052047 -1.206789199516 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -2.612220377742 -1.738844052047 -1.206789199516 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -2.612220377742 -1.738844052047 -1.206789199516 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -2.612220377742 -1.738844052047 -1.206789199516 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.844950176804 -3.084598201296 -1.078633199847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.844950176804 -3.084598201296 -1.078633199847 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 31 S 6 bf 86 - 86 -1.249297366115 3.063901102819 -0.244755310672 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 O11 Shell 32 SP 3 bf 87 - 90 -1.249297366115 3.063901102819 -0.244755310672 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 O11 Shell 33 SP 1 bf 91 - 94 -1.249297366115 3.063901102819 -0.244755310672 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 34 D 1 bf 95 - 100 -1.249297366115 3.063901102819 -0.244755310672 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.287593174780 2.261978780935 -1.535530219991 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 -2.287593174780 2.261978780935 -1.535530219991 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 245.9680083114 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) = -343.557108752 A.U. after 14 cycles Convg = 0.5093D-08 -V/T = 2.0087 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. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 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 -- -19.17064 -19.15493 -19.15127 -10.27657 -10.25008 Alpha occ. eigenvalues -- -10.24950 -1.05605 -1.04406 -1.01944 -0.76219 Alpha occ. eigenvalues -- -0.66483 -0.58218 -0.53991 -0.51425 -0.47857 Alpha occ. eigenvalues -- -0.44759 -0.43540 -0.43176 -0.37665 -0.37220 Alpha occ. eigenvalues -- -0.33850 -0.30218 -0.29478 -0.24646 Alpha virt. eigenvalues -- -0.02946 0.05107 0.10895 0.12639 0.13519 Alpha virt. eigenvalues -- 0.15408 0.16696 0.18044 0.21921 0.24152 Alpha virt. eigenvalues -- 0.28207 0.32031 0.52180 0.53049 0.55599 Alpha virt. eigenvalues -- 0.58336 0.60346 0.66554 0.66987 0.68478 Alpha virt. eigenvalues -- 0.73131 0.77880 0.79811 0.82585 0.84604 Alpha virt. eigenvalues -- 0.85512 0.86530 0.88324 0.91064 0.94813 Alpha virt. eigenvalues -- 0.97717 0.99578 1.03376 1.07363 1.08492 Alpha virt. eigenvalues -- 1.11975 1.18371 1.23828 1.28380 1.39311 Alpha virt. eigenvalues -- 1.45994 1.49334 1.54892 1.59439 1.64955 Alpha virt. eigenvalues -- 1.67033 1.70900 1.71427 1.77495 1.80190 Alpha virt. eigenvalues -- 1.84108 1.87859 1.90504 2.00686 2.06178 Alpha virt. eigenvalues -- 2.07539 2.12690 2.14807 2.16607 2.24944 Alpha virt. eigenvalues -- 2.34999 2.36473 2.41397 2.46875 2.50010 Alpha virt. eigenvalues -- 2.55341 2.62681 2.74110 2.76548 2.84182 Alpha virt. eigenvalues -- 2.95456 2.98405 3.70230 3.76423 3.93686 Alpha virt. eigenvalues -- 4.13625 4.29422 4.53155 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17064 -19.15493 -19.15127 -10.27657 -10.25008 1 1 C 1S 0.00000 -0.00001 0.00001 -0.00019 0.19481 2 2S 0.00020 -0.00004 0.00011 -0.00035 0.00940 3 2PX -0.00008 0.00003 0.00000 -0.00010 0.00004 4 2PY -0.00002 0.00001 0.00002 0.00000 0.00002 5 2PZ -0.00031 0.00001 0.00000 0.00007 -0.00009 6 3S -0.00180 -0.00005 -0.00027 0.00174 0.00196 7 3PX 0.00010 -0.00013 -0.00027 0.00070 0.00121 8 3PY -0.00019 -0.00023 -0.00010 0.00044 0.00177 9 3PZ 0.00075 -0.00004 -0.00005 -0.00052 -0.00013 10 4XX 0.00007 0.00002 -0.00003 -0.00004 -0.00188 11 4YY 0.00001 -0.00003 -0.00003 -0.00005 -0.00201 12 4ZZ 0.00027 0.00000 0.00003 -0.00009 -0.00192 13 4XY 0.00003 -0.00002 -0.00001 0.00006 -0.00013 14 4XZ 0.00012 -0.00002 0.00000 0.00000 -0.00001 15 4YZ 0.00006 0.00000 0.00005 0.00000 0.00001 16 2 C 1S 0.00000 0.00000 0.00000 0.00387 0.97383 17 2S 0.00006 0.00000 0.00024 0.00025 0.04919 18 2PX -0.00003 0.00001 -0.00018 -0.00016 -0.00027 19 2PY -0.00002 0.00003 0.00030 0.00000 0.00022 20 2PZ -0.00008 -0.00005 -0.00014 0.00018 -0.00038 21 3S 0.00081 0.00019 -0.00158 0.00172 -0.02103 22 3PX 0.00002 0.00004 0.00056 0.00163 -0.00067 23 3PY 0.00002 -0.00053 -0.00136 0.00070 0.00115 24 3PZ 0.00033 0.00026 0.00038 -0.00105 0.00206 25 4XX 0.00000 0.00002 0.00009 -0.00038 -0.00863 26 4YY 0.00003 0.00001 0.00016 -0.00022 -0.00854 27 4ZZ -0.00003 0.00003 0.00004 -0.00019 -0.00845 28 4XY -0.00007 0.00003 -0.00007 0.00005 -0.00006 29 4XZ -0.00004 -0.00001 0.00003 0.00016 0.00015 30 4YZ -0.00005 0.00000 -0.00007 -0.00003 0.00002 31 3 H 1S 0.00005 -0.00001 0.00001 -0.00002 -0.00020 32 2S 0.00006 -0.00002 -0.00001 0.00030 0.00035 33 4 H 1S 0.00007 0.00009 0.00003 -0.00012 -0.00016 34 2S 0.00000 -0.00027 -0.00003 -0.00010 0.00048 35 5 H 1S -0.00005 -0.00003 0.00011 -0.00013 0.00004 36 2S -0.00033 0.00004 0.00012 0.00035 0.00249 37 6 C 1S 0.00001 0.00001 0.00001 0.99282 -0.00399 38 2S 0.00001 0.00051 0.00010 0.04888 -0.00068 39 2PX -0.00009 -0.00006 -0.00002 0.00052 -0.00001 40 2PY 0.00000 0.00004 -0.00001 -0.00084 0.00001 41 2PZ -0.00005 0.00002 0.00004 0.00025 -0.00004 42 3S -0.00062 -0.00323 0.00029 -0.00880 0.00622 43 3PX 0.00002 -0.00142 0.00022 0.00203 -0.00339 44 3PY 0.00028 0.00251 0.00010 -0.00212 0.00067 45 3PZ -0.00008 -0.00092 -0.00022 0.00007 0.00159 46 4XX 0.00007 -0.00031 -0.00006 -0.00919 -0.00021 47 4YY 0.00003 -0.00059 -0.00002 -0.00885 -0.00013 48 4ZZ 0.00005 -0.00006 -0.00001 -0.00954 -0.00022 49 4XY 0.00003 0.00047 0.00004 -0.00067 0.00008 50 4XZ 0.00003 -0.00011 0.00002 0.00009 0.00006 51 4YZ -0.00001 0.00018 0.00003 -0.00030 -0.00013 52 7 H 1S -0.00001 -0.00003 0.00003 -0.00028 -0.00023 53 2S 0.00004 -0.00050 -0.00032 0.00224 0.00023 54 8 O 1S 0.00002 0.99275 0.00003 -0.00018 -0.00004 55 2S -0.00014 0.02570 0.00010 0.00029 -0.00017 56 2PX 0.00003 -0.00069 -0.00002 0.00005 0.00000 57 2PY 0.00000 0.00094 0.00003 -0.00006 -0.00004 58 2PZ 0.00000 -0.00022 0.00000 -0.00001 0.00000 59 3S 0.00077 0.01383 -0.00043 -0.00234 0.00055 60 3PX -0.00024 -0.00103 0.00007 0.00100 0.00029 61 3PY 0.00013 0.00126 -0.00013 -0.00152 0.00029 62 3PZ -0.00005 -0.00026 0.00002 0.00054 -0.00027 63 4XX -0.00007 -0.00792 0.00007 0.00004 -0.00014 64 4YY -0.00011 -0.00778 0.00007 -0.00017 -0.00006 65 4ZZ -0.00011 -0.00812 0.00007 0.00024 -0.00011 66 4XY -0.00002 -0.00032 0.00002 0.00037 -0.00005 67 4XZ 0.00001 0.00006 0.00001 -0.00004 -0.00006 68 4YZ -0.00001 -0.00010 0.00000 0.00020 -0.00011 69 9 O 1S 0.99277 -0.00006 -0.00006 0.00000 -0.00006 70 2S 0.02600 -0.00003 -0.00004 0.00006 -0.00027 71 2PX -0.00036 -0.00003 0.00000 -0.00006 -0.00012 72 2PY -0.00057 -0.00001 -0.00001 -0.00002 -0.00013 73 2PZ 0.00076 0.00000 0.00002 0.00003 -0.00007 74 3S 0.01143 0.00009 0.00020 -0.00047 0.00086 75 3PX 0.00029 0.00009 0.00004 0.00003 0.00059 76 3PY 0.00038 0.00004 0.00014 0.00001 0.00066 77 3PZ 0.00022 -0.00002 -0.00010 -0.00021 0.00020 78 4XX -0.00803 -0.00003 -0.00004 0.00000 -0.00016 79 4YY -0.00800 -0.00005 -0.00003 -0.00005 -0.00007 80 4ZZ -0.00809 -0.00004 -0.00006 0.00002 -0.00026 81 4XY -0.00003 -0.00001 -0.00001 -0.00001 0.00016 82 4XZ -0.00002 0.00001 0.00000 -0.00003 0.00003 83 4YZ 0.00001 0.00001 -0.00001 -0.00001 0.00003 84 10 H 1S 0.00048 0.00003 0.00003 0.00008 0.00013 85 2S -0.00108 -0.00002 -0.00001 0.00007 0.00046 86 11 O 1S 0.00002 0.00002 0.99277 -0.00003 -0.00019 87 2S -0.00007 0.00010 0.02593 -0.00016 -0.00061 88 2PX 0.00003 0.00005 -0.00009 -0.00005 -0.00008 89 2PY -0.00003 -0.00002 -0.00097 0.00005 0.00012 90 2PZ 0.00003 -0.00002 -0.00027 0.00003 -0.00008 91 3S 0.00052 -0.00022 0.01192 0.00028 0.00453 92 3PX -0.00025 -0.00018 0.00030 0.00008 0.00053 93 3PY 0.00003 0.00009 -0.00034 -0.00022 -0.00094 94 3PZ -0.00030 0.00014 0.00026 -0.00015 0.00023 95 4XX -0.00004 0.00003 -0.00801 -0.00003 -0.00050 96 4YY -0.00010 0.00008 -0.00806 -0.00009 -0.00056 97 4ZZ -0.00004 0.00010 -0.00801 -0.00009 -0.00047 98 4XY 0.00003 0.00004 0.00001 -0.00008 0.00027 99 4XZ -0.00001 0.00002 -0.00002 -0.00005 -0.00017 100 4YZ 0.00004 -0.00002 0.00000 0.00000 0.00029 101 12 H 1S -0.00004 0.00005 0.00040 -0.00013 -0.00004 102 2S -0.00072 -0.00002 -0.00122 0.00004 0.00018 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.24950 -1.05605 -1.04406 -1.01944 -0.76219 1 1 C 1S 0.97374 -0.04675 0.04955 0.02911 -0.12084 2 2S 0.04855 0.08772 -0.09505 -0.05663 0.24140 3 2PX -0.00017 -0.01132 0.02724 0.03068 0.06756 4 2PY 0.00006 0.00380 0.00463 0.03220 0.06080 5 2PZ -0.00065 -0.04762 0.05953 0.04781 0.02618 6 3S -0.01764 0.03139 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-0.00324 27 4ZZ 0.00159 -0.00103 0.00122 -0.00042 -0.00302 28 4XY -0.00006 -0.00488 -0.00059 -0.01169 0.00986 29 4XZ -0.00001 0.00188 -0.00574 0.00788 -0.00450 30 4YZ 0.00002 -0.00257 0.00415 -0.00929 0.00507 31 3 H 1S 0.00002 0.01534 -0.01715 -0.00950 0.07061 32 2S 0.00259 0.00158 0.00146 0.00081 0.00941 33 4 H 1S 0.00002 0.01617 -0.01411 -0.01130 0.07694 34 2S 0.00262 0.00113 0.00372 -0.00035 0.00778 35 5 H 1S -0.00013 0.01682 -0.00684 0.02037 0.08928 36 2S -0.00065 -0.00110 0.00092 0.00142 0.01555 37 6 C 1S 0.00085 -0.09134 -0.07429 0.00490 -0.04574 38 2S -0.00020 0.17567 0.14577 -0.00890 0.09490 39 2PX 0.00012 0.06153 0.08355 -0.03154 -0.10519 40 2PY 0.00005 -0.10051 -0.10598 0.03082 0.05364 41 2PZ -0.00007 0.03207 0.02450 -0.00020 0.03617 42 3S 0.00058 0.06566 0.04122 -0.00079 0.06411 43 3PX 0.00002 -0.01032 -0.00254 -0.00559 -0.00754 44 3PY -0.00080 0.02010 0.01924 0.00534 0.00762 45 3PZ 0.00053 -0.00980 -0.01100 -0.00113 0.00412 46 4XX 0.00000 -0.00179 -0.00513 0.00348 0.00343 47 4YY -0.00002 0.00572 0.00634 -0.00128 -0.00612 48 4ZZ -0.00015 -0.01219 -0.01100 0.00246 0.00301 49 4XY 0.00002 -0.01659 -0.01497 0.00111 0.00430 50 4XZ -0.00007 0.00250 0.00484 -0.00277 -0.00884 51 4YZ 0.00000 -0.00629 -0.00648 0.00159 0.00061 52 7 H 1S 0.00008 0.02166 0.01562 0.00189 0.02477 53 2S 0.00034 -0.01067 -0.01143 0.00142 0.00097 54 8 O 1S 0.00004 -0.13875 -0.13555 0.02680 0.03982 55 2S 0.00020 0.30394 0.29590 -0.05915 -0.08900 56 2PX 0.00001 -0.07007 -0.06455 0.01153 -0.01610 57 2PY 0.00003 0.09253 0.08916 -0.01657 -0.00575 58 2PZ 0.00004 -0.02120 -0.02161 0.00474 0.01572 59 3S -0.00124 0.27574 0.27632 -0.04948 -0.10433 60 3PX 0.00026 -0.02327 -0.02362 0.00452 -0.00947 61 3PY -0.00022 0.02891 0.02955 -0.00380 -0.00192 62 3PZ -0.00016 -0.00566 -0.00497 0.00058 0.00567 63 4XX 0.00010 -0.00088 -0.00154 0.00019 0.00358 64 4YY 0.00013 0.00300 0.00252 -0.00061 0.00085 65 4ZZ 0.00009 -0.00526 -0.00541 0.00097 0.00062 66 4XY 0.00002 -0.00686 -0.00671 0.00132 -0.00165 67 4XZ 0.00003 0.00316 0.00297 -0.00057 -0.00100 68 4YZ -0.00002 -0.00092 -0.00102 0.00042 0.00074 69 9 O 1S -0.00014 -0.10127 0.13211 0.11694 0.04638 70 2S -0.00032 0.22358 -0.29136 -0.26192 -0.10594 71 2PX -0.00003 -0.00882 0.01697 0.02189 0.08346 72 2PY 0.00000 -0.01944 0.02983 0.03940 0.06809 73 2PZ -0.00012 0.04923 -0.06167 -0.05066 0.05514 74 3S 0.00310 0.21464 -0.28790 -0.25301 -0.12789 75 3PX 0.00017 -0.00386 0.00582 0.00991 0.03913 76 3PY 0.00005 -0.00570 0.00930 0.02089 0.02918 77 3PZ 0.00042 0.02318 -0.03202 -0.02782 0.02659 78 4XX -0.00021 0.00088 -0.00097 -0.00262 -0.00221 79 4YY -0.00017 0.00290 -0.00330 -0.00198 -0.00580 80 4ZZ -0.00075 0.00288 -0.00326 -0.00383 0.00947 81 4XY -0.00010 0.00811 -0.01065 -0.00902 -0.00605 82 4XZ -0.00030 0.00208 -0.00239 -0.00137 0.00522 83 4YZ -0.00011 -0.00038 0.00073 0.00156 0.00317 84 10 H 1S -0.00012 0.06094 -0.08229 -0.07904 -0.07653 85 2S 0.00016 -0.00039 -0.00117 -0.00039 -0.01779 86 11 O 1S -0.00001 -0.08392 0.06673 -0.16874 0.06459 87 2S -0.00012 0.18512 -0.14571 0.37201 -0.14629 88 2PX 0.00002 0.00281 0.00274 0.00048 0.06688 89 2PY 0.00006 -0.05414 0.04150 -0.09449 -0.02241 90 2PZ -0.00001 -0.00723 0.00679 -0.01746 0.07495 91 3S -0.00031 0.17908 -0.14099 0.37338 -0.18029 92 3PX -0.00002 -0.00051 -0.00058 0.00030 0.03059 93 3PY -0.00011 -0.02702 0.02201 -0.04946 -0.00695 94 3PZ -0.00004 -0.00177 0.00565 -0.01084 0.03461 95 4XX -0.00003 -0.00024 0.00065 -0.00039 0.00006 96 4YY 0.00009 0.00507 -0.00320 0.00559 0.00627 97 4ZZ -0.00016 0.00120 0.00023 0.00234 -0.00300 98 4XY 0.00001 0.00008 -0.00029 -0.00014 -0.00760 99 4XZ 0.00008 0.00606 -0.00444 0.01182 -0.00446 100 4YZ -0.00011 0.00137 -0.00161 0.00357 -0.00825 101 12 H 1S -0.00008 0.05370 -0.04418 0.10162 -0.07502 102 2S 0.00009 -0.00204 -0.00011 -0.00867 -0.01695 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.66483 -0.58218 -0.53991 -0.51425 -0.47857 1 1 C 1S -0.12084 -0.02637 -0.04784 -0.01262 0.01251 2 2S 0.24456 0.05619 0.09684 0.02921 -0.02508 3 2PX -0.02988 -0.01122 -0.05955 -0.18782 -0.10200 4 2PY -0.01903 -0.05625 -0.13232 0.02865 0.30286 5 2PZ 0.03497 -0.08519 0.25661 -0.06391 0.09479 6 3S 0.23849 0.05636 0.11578 0.03111 -0.03951 7 3PX -0.00672 -0.00142 -0.03506 -0.07024 -0.05208 8 3PY -0.00343 -0.02297 -0.06788 0.01256 0.13427 9 3PZ 0.02049 -0.01987 0.09513 -0.01341 0.03753 10 4XX -0.00380 -0.00321 0.00958 -0.00604 0.00404 11 4YY -0.00481 -0.00832 0.00362 -0.00558 -0.00101 12 4ZZ -0.00124 0.00767 -0.01364 0.01168 -0.00506 13 4XY -0.00894 -0.00495 -0.00929 -0.00149 0.00819 14 4XZ -0.00292 0.00108 -0.00761 0.00149 -0.00868 15 4YZ -0.00229 -0.00381 0.00340 0.00309 0.00041 16 2 C 1S 0.07045 0.06600 0.03723 0.01598 -0.02275 17 2S -0.14605 -0.14043 -0.08192 -0.03273 0.04842 18 2PX -0.15602 0.06548 0.04925 -0.14901 -0.11073 19 2PY -0.08456 -0.11953 0.04902 0.20616 -0.10468 20 2PZ 0.04296 -0.16160 0.05966 -0.03759 0.12544 21 3S -0.13219 -0.13784 -0.07522 -0.03792 0.04915 22 3PX -0.04035 0.00403 0.00448 -0.05936 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0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00111 0.01978 85 2S 0.00000 0.00000 0.00000 0.00096 -0.01217 86 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 -0.00005 92 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00022 94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S 0.00000 0.00000 0.00000 -0.00011 0.00128 71 72 73 74 75 71 2PX 0.70102 72 2PY 0.00000 0.69962 73 2PZ 0.00000 0.00000 0.62523 74 3S 0.00000 0.00000 0.00000 0.74316 75 3PX 0.23749 0.00000 0.00000 0.00000 0.32975 76 3PY 0.00000 0.23515 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.19848 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00172 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00297 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.01241 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.04012 0.04839 0.00067 0.00273 0.04528 85 2S 0.01170 0.01383 0.00014 -0.05497 0.02143 86 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00002 0.00001 88 2PX 0.00000 0.00000 0.00000 -0.00006 0.00000 89 2PY 0.00000 0.00000 0.00000 -0.00012 0.00008 90 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 91 3S -0.00005 -0.00010 0.00003 -0.00132 -0.00073 92 3PX -0.00001 -0.00015 0.00001 -0.00084 -0.00017 93 3PY -0.00005 -0.00025 -0.00001 -0.00097 0.00007 94 3PZ 0.00003 -0.00019 -0.00003 0.00005 0.00033 95 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 96 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 97 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00002 98 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 12 H 1S 0.00000 0.00001 0.00000 0.00029 0.00005 102 2S -0.00010 0.00398 0.00016 0.01031 -0.00040 76 77 78 79 80 76 3PY 0.32214 77 3PZ 0.00000 0.25433 78 4XX 0.00000 0.00000 0.00096 79 4YY 0.00000 0.00000 0.00012 0.00165 80 4ZZ 0.00000 0.00000 -0.00001 -0.00006 0.00280 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.05620 0.00149 0.00290 0.00484 -0.00013 85 2S 0.02617 0.00063 0.00204 0.00299 -0.00018 86 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00011 -0.00001 0.00000 0.00000 0.00000 88 2PX -0.00011 -0.00001 0.00000 0.00000 0.00000 89 2PY -0.00017 -0.00003 0.00000 0.00000 0.00000 90 2PZ -0.00006 -0.00004 0.00000 0.00000 0.00000 91 3S -0.00109 0.00036 0.00001 0.00003 0.00001 92 3PX -0.00115 -0.00004 0.00000 0.00005 0.00000 93 3PY 0.00039 -0.00011 -0.00005 0.00008 -0.00005 94 3PZ -0.00126 -0.00062 -0.00001 0.00001 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00007 -0.00003 0.00000 0.00000 0.00000 97 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00089 -0.00001 0.00000 0.00002 0.00000 102 2S 0.01615 0.00051 -0.00008 -0.00040 -0.00023 81 82 83 84 85 81 4XY 0.00149 82 4XZ 0.00000 0.00128 83 4YZ 0.00000 0.00000 0.00129 84 10 H 1S 0.00525 0.00024 0.00030 0.19563 85 2S 0.00042 0.00003 0.00003 0.06088 0.05675 86 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00001 0.00000 -0.00001 0.00000 0.00011 92 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 93 3PY -0.00001 0.00000 -0.00003 0.00001 0.00017 94 3PZ 0.00001 0.00000 0.00001 0.00000 0.00004 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 102 2S -0.00001 0.00000 -0.00002 -0.00021 -0.00112 86 87 88 89 90 86 11 O 1S 2.07480 87 2S -0.04116 0.50219 88 2PX 0.00000 0.00000 0.69685 89 2PY 0.00000 0.00000 0.00000 0.64988 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.67469 91 3S -0.03970 0.43489 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.23718 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.21587 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.21941 95 4XX -0.00054 0.00000 0.00000 0.00000 0.00000 96 4YY -0.00041 -0.00447 0.00000 0.00000 0.00000 97 4ZZ -0.00057 0.00112 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00106 0.01782 0.02734 0.01767 0.04273 102 2S 0.00100 -0.01388 0.00708 0.00368 0.01217 91 92 93 94 95 91 3S 0.71802 92 3PX 0.00000 0.33251 93 3PY 0.00000 0.00000 0.28842 94 3PZ 0.00000 0.00000 0.00000 0.29379 95 4XX -0.00039 0.00000 0.00000 0.00000 0.00047 96 4YY -0.01510 0.00000 0.00000 0.00000 -0.00007 97 4ZZ 0.00074 0.00000 0.00000 0.00000 0.00008 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.01139 0.02973 0.02604 0.04831 0.00020 102 2S -0.04722 0.01115 0.00977 0.02060 0.00044 96 97 98 99 100 96 4YY 0.00361 97 4ZZ -0.00007 0.00090 98 4XY 0.00000 0.00000 0.00195 99 4XZ 0.00000 0.00000 0.00000 0.00081 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00212 101 12 H 1S 0.00200 0.00250 0.00186 0.00260 0.00317 102 2S 0.00139 0.00180 0.00017 0.00017 0.00029 101 102 101 12 H 1S 0.19061 102 2S 0.05636 0.06484 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.69319 3 2PX 0.71472 4 2PY 0.73217 5 2PZ 0.60324 6 3S 0.53285 7 3PX 0.28390 8 3PY 0.29126 9 3PZ 0.17041 10 4XX -0.00010 11 4YY -0.00067 12 4ZZ 0.00675 13 4XY 0.01196 14 4XZ 0.02018 15 4YZ 0.01115 16 2 C 1S 1.99231 17 2S 0.69228 18 2PX 0.68649 19 2PY 0.65575 20 2PZ 0.71067 21 3S 0.51047 22 3PX 0.20288 23 3PY 0.16407 24 3PZ 0.27151 25 4XX -0.00084 26 4YY 0.00135 27 4ZZ 0.00511 28 4XY 0.01752 29 4XZ 0.01216 30 4YZ 0.01197 31 3 H 1S 0.53585 32 2S 0.32292 33 4 H 1S 0.53165 34 2S 0.30785 35 5 H 1S 0.52999 36 2S 0.29895 37 6 C 1S 1.99205 38 2S 0.74145 39 2PX 0.66408 40 2PY 0.66258 41 2PZ 0.61554 42 3S 0.48783 43 3PX 0.17299 44 3PY 0.14578 45 3PZ 0.23423 46 4XX 0.00078 47 4YY 0.00612 48 4ZZ -0.00922 49 4XY 0.01833 50 4XZ 0.01058 51 4YZ 0.02195 52 7 H 1S 0.53028 53 2S 0.34557 54 8 O 1S 1.99262 55 2S 0.91421 56 2PX 0.97799 57 2PY 0.90885 58 2PZ 0.97476 59 3S 1.01450 60 3PX 0.55555 61 3PY 0.45428 62 3PZ 0.59264 63 4XX -0.00650 64 4YY -0.00123 65 4ZZ -0.01051 66 4XY 0.00765 67 4XZ 0.00374 68 4YZ 0.00542 69 9 O 1S 1.99241 70 2S 0.89592 71 2PX 1.00480 72 2PY 1.00384 73 2PZ 0.91795 74 3S 0.98791 75 3PX 0.62666 76 3PY 0.63211 77 3PZ 0.54861 78 4XX 0.00332 79 4YY 0.00562 80 4ZZ 0.00245 81 4XY 0.00798 82 4XZ 0.00376 83 4YZ 0.00332 84 10 H 1S 0.47583 85 2S 0.11533 86 11 O 1S 1.99242 87 2S 0.89907 88 2PX 0.99882 89 2PY 0.95049 90 2PZ 0.97387 91 3S 0.99296 92 3PX 0.62375 93 3PY 0.59266 94 3PZ 0.58740 95 4XX 0.00079 96 4YY -0.00075 97 4ZZ 0.00523 98 4XY 0.00749 99 4XZ 0.00437 100 4YZ 0.00800 101 12 H 1S 0.46639 102 2S 0.12042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909961 0.333322 0.361316 0.350388 -0.033659 -0.030028 2 C 0.333322 5.111809 -0.033331 -0.038880 0.360358 0.245680 3 H 0.361316 -0.033331 0.619106 -0.047897 -0.003928 0.006486 4 H 0.350388 -0.038880 -0.047897 0.601255 0.002870 -0.008104 5 H -0.033659 0.360358 -0.003928 0.002870 0.566245 -0.041497 6 C -0.030028 0.245680 0.006486 -0.008104 -0.041497 4.776136 7 H 0.005818 -0.114243 -0.000168 0.000622 0.004293 0.338890 8 O -0.000429 -0.065983 0.000002 0.012404 0.001751 0.507746 9 O 0.236372 -0.060495 -0.037648 -0.035212 0.002830 0.004835 10 H -0.021839 0.007039 -0.004366 -0.002375 -0.000218 -0.000225 11 O -0.031970 0.231677 -0.000440 0.003283 -0.037002 -0.033432 12 H -0.016264 -0.043254 -0.000357 0.001153 0.006896 -0.001429 7 8 9 10 11 12 1 C 0.005818 -0.000429 0.236372 -0.021839 -0.031970 -0.016264 2 C -0.114243 -0.065983 -0.060495 0.007039 0.231677 -0.043254 3 H -0.000168 0.000002 -0.037648 -0.004366 -0.000440 -0.000357 4 H 0.000622 0.012404 -0.035212 -0.002375 0.003283 0.001153 5 H 0.004293 0.001751 0.002830 -0.000218 -0.037002 0.006896 6 C 0.338890 0.507746 0.004835 -0.000225 -0.033432 -0.001429 7 H 0.671011 -0.045585 -0.000059 0.000013 0.015250 0.000004 8 O -0.045585 7.972612 -0.000479 -0.000009 0.001939 0.000008 9 O -0.000059 -0.000479 8.262928 0.239991 -0.008662 0.032267 10 H 0.000013 -0.000009 0.239991 0.374136 0.000336 -0.001320 11 O 0.015250 0.001939 -0.008662 0.000336 8.254657 0.240938 12 H 0.000004 0.000008 0.032267 -0.001320 0.240938 0.368166 Mulliken atomic charges: 1 1 C -0.062987 2 C 0.066302 3 H 0.141225 4 H 0.160493 5 H 0.171062 6 C 0.234941 7 H 0.124153 8 O -0.383978 9 O -0.636666 10 H 0.408837 11 O -0.636574 12 H 0.413191 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.238731 2 C 0.237363 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.359094 7 H 0.000000 8 O -0.383978 9 O -0.227829 10 H 0.000000 11 O -0.223382 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.449678 2 C 0.317993 3 H -0.075781 4 H -0.033745 5 H -0.022492 6 C 0.661901 7 H -0.070589 8 O -0.596926 9 O -0.595525 10 H 0.259257 11 O -0.592135 12 H 0.298364 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340152 2 C 0.295501 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.591312 7 H 0.000000 8 O -0.596926 9 O -0.336269 10 H 0.000000 11 O -0.293771 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.5995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6071 Y= -0.9417 Z= 0.6238 Tot= 2.8412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2562 YY= -36.7876 ZZ= -33.0286 XY= 7.4666 XZ= 0.3979 YZ= -1.0074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2321 YY= -1.7635 ZZ= 1.9955 XY= 7.4666 XZ= 0.3979 YZ= -1.0074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7725 YYY= -16.3646 ZZZ= -2.3235 XYY= -7.5753 XXY= -0.9212 XXZ= -3.5621 XZZ= -1.0954 YZZ= 2.2918 YYZ= -2.4199 XYZ= 0.7519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.8052 YYYY= -223.4943 ZZZZ= -94.2196 XXXY= 30.6265 XXXZ= 11.3182 YYYX= 18.9392 YYYZ= 3.9378 ZZZX= 4.9985 ZZZY= 1.1122 XXYY= -80.4290 XXZZ= -70.6312 YYZZ= -49.0524 XXYZ= 0.8104 YYXZ= 8.2605 ZZXY= -0.9706 N-N= 2.459680083114D+02 E-N=-1.297601653993D+03 KE= 3.405959254584D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17064 29.02833 2 (A)--O -19.15493 29.02875 3 (A)--O -19.15127 29.02840 4 (A)--O -10.27657 15.88310 5 (A)--O -10.25008 15.88712 6 (A)--O -10.24950 15.88742 7 (A)--O -1.05605 2.48666 8 (A)--O -1.04406 2.60113 9 (A)--O -1.01944 2.60602 10 (A)--O -0.76219 1.74682 11 (A)--O -0.66483 1.66562 12 (A)--O -0.58218 1.60996 13 (A)--O -0.53991 1.50212 14 (A)--O -0.51425 1.57928 15 (A)--O -0.47857 1.48103 16 (A)--O -0.44759 1.99142 17 (A)--O -0.43540 1.94996 18 (A)--O -0.43176 1.54030 19 (A)--O -0.37665 1.99797 20 (A)--O -0.37220 2.12095 21 (A)--O -0.33850 1.98816 22 (A)--O -0.30218 2.32418 23 (A)--O -0.29478 2.15586 24 (A)--O -0.24646 2.20742 25 (A)--V -0.02946 1.85294 26 (A)--V 0.05107 1.32625 27 (A)--V 0.10895 1.28698 28 (A)--V 0.12639 1.29893 29 (A)--V 0.13519 1.26785 30 (A)--V 0.15408 1.28344 31 (A)--V 0.16696 1.34399 32 (A)--V 0.18044 1.63742 33 (A)--V 0.21921 1.95199 34 (A)--V 0.24152 1.78822 35 (A)--V 0.28207 2.30138 36 (A)--V 0.32031 1.91865 37 (A)--V 0.52180 2.26953 38 (A)--V 0.53049 2.15282 39 (A)--V 0.55599 2.30236 40 (A)--V 0.58336 2.34401 41 (A)--V 0.60346 2.26549 42 (A)--V 0.66554 2.15992 43 (A)--V 0.66987 3.06691 44 (A)--V 0.68478 2.21343 45 (A)--V 0.73131 2.42477 46 (A)--V 0.77880 2.51033 47 (A)--V 0.79811 2.87925 48 (A)--V 0.82585 2.58779 49 (A)--V 0.84604 2.74958 50 (A)--V 0.85512 2.78424 51 (A)--V 0.86530 2.91204 52 (A)--V 0.88324 2.46386 53 (A)--V 0.91064 2.84960 54 (A)--V 0.94813 2.90761 55 (A)--V 0.97717 3.18964 56 (A)--V 0.99578 3.37451 57 (A)--V 1.03376 2.60701 58 (A)--V 1.07363 3.05474 59 (A)--V 1.08492 2.98013 60 (A)--V 1.11975 2.94536 61 (A)--V 1.18371 2.80232 62 (A)--V 1.23828 2.91163 63 (A)--V 1.28380 2.68622 64 (A)--V 1.39311 2.55274 65 (A)--V 1.45994 2.78852 66 (A)--V 1.49334 2.67306 67 (A)--V 1.54892 2.75184 68 (A)--V 1.59439 2.83366 69 (A)--V 1.64955 2.81968 70 (A)--V 1.67033 2.94961 71 (A)--V 1.70900 2.87303 72 (A)--V 1.71427 2.90320 73 (A)--V 1.77495 2.97718 74 (A)--V 1.80190 2.98624 75 (A)--V 1.84108 3.14784 76 (A)--V 1.87859 3.31577 77 (A)--V 1.90504 3.27426 78 (A)--V 2.00686 3.60974 79 (A)--V 2.06178 3.56763 80 (A)--V 2.07539 3.43915 81 (A)--V 2.12690 3.57360 82 (A)--V 2.14807 3.70952 83 (A)--V 2.16607 3.51353 84 (A)--V 2.24944 3.90798 85 (A)--V 2.34999 3.66559 86 (A)--V 2.36473 3.74188 87 (A)--V 2.41397 3.99745 88 (A)--V 2.46875 3.85543 89 (A)--V 2.50010 3.93072 90 (A)--V 2.55341 3.93548 91 (A)--V 2.62681 3.98326 92 (A)--V 2.74110 4.26768 93 (A)--V 2.76548 4.40674 94 (A)--V 2.84182 4.54603 95 (A)--V 2.95456 4.78171 96 (A)--V 2.98405 4.91704 97 (A)--V 3.70230 10.26044 98 (A)--V 3.76423 10.42961 99 (A)--V 3.93686 10.57806 100 (A)--V 4.13625 10.26274 101 (A)--V 4.29422 10.35726 102 (A)--V 4.53155 10.49303 Total kinetic energy from orbitals= 3.405959254584D+02 Exact polarizability: 42.609 -0.518 40.721 -0.351 -3.164 36.870 Approx polarizability: 56.081 -6.461 60.494 2.421 -5.042 51.724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038618 0.000002477 0.000008275 2 6 -0.000032276 -0.000016838 -0.000006794 3 1 -0.000010909 -0.000002839 -0.000003199 4 1 0.000002255 -0.000004176 -0.000019264 5 1 -0.000001448 0.000003139 -0.000003481 6 6 0.000008006 0.000018033 0.000001573 7 1 0.000000717 0.000006567 0.000000885 8 8 0.000013157 -0.000002508 -0.000005345 9 8 -0.000008540 -0.000001391 0.000018762 10 1 -0.000001731 0.000008678 0.000009428 11 8 0.000007908 -0.000008537 0.000000858 12 1 -0.000015757 -0.000002605 -0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038618 RMS 0.000011931 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000039( 1) 0.000002( 13) 0.000008( 25) 2 C -0.000032( 2) -0.000017( 14) -0.000007( 26) 3 H -0.000011( 3) -0.000003( 15) -0.000003( 27) 4 H 0.000002( 4) -0.000004( 16) -0.000019( 28) 5 H -0.000001( 5) 0.000003( 17) -0.000003( 29) 6 C 0.000008( 6) 0.000018( 18) 0.000002( 30) 7 H 0.000001( 7) 0.000007( 19) 0.000001( 31) 8 O 0.000013( 8) -0.000003( 20) -0.000005( 32) 9 O -0.000009( 9) -0.000001( 21) 0.000019( 33) 10 H -0.000002( 10) 0.000009( 22) 0.000009( 34) 11 O 0.000008( 11) -0.000009( 23) 0.000001( 35) 12 H -0.000016( 12) -0.000003( 24) -0.000002( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000038618 RMS 0.000011931 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 245.9680083114 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 245.9680083114 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) = -343.559123125 A.U. after 10 cycles Convg = 0.2500D-08 -V/T = 2.0087 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16708 -19.15863 -19.14996 -10.28002 -10.25032 Alpha occ. eigenvalues -- -10.24741 -1.05773 -1.04351 -1.01747 -0.76148 Alpha occ. eigenvalues -- -0.66465 -0.58297 -0.53804 -0.51416 -0.47719 Alpha occ. eigenvalues -- -0.44943 -0.43743 -0.43133 -0.37880 -0.36976 Alpha occ. eigenvalues -- -0.33792 -0.30233 -0.29155 -0.24883 Alpha virt. eigenvalues -- -0.03264 0.05589 0.11085 0.12526 0.13696 Alpha virt. eigenvalues -- 0.15406 0.16785 0.18302 0.21865 0.24267 Alpha virt. eigenvalues -- 0.28075 0.31763 0.52101 0.53036 0.55724 Alpha virt. eigenvalues -- 0.58357 0.60378 0.66626 0.66695 0.68485 Alpha virt. eigenvalues -- 0.73037 0.77904 0.79934 0.82419 0.84474 Alpha virt. eigenvalues -- 0.85534 0.86594 0.88270 0.91151 0.95087 Alpha virt. eigenvalues -- 0.97673 0.99585 1.03512 1.07276 1.08497 Alpha virt. eigenvalues -- 1.11803 1.18514 1.23934 1.28432 1.39384 Alpha virt. eigenvalues -- 1.46081 1.49156 1.54961 1.59260 1.65067 Alpha virt. eigenvalues -- 1.67023 1.70891 1.71552 1.77287 1.80059 Alpha virt. eigenvalues -- 1.84095 1.87799 1.90596 2.00845 2.06035 Alpha virt. eigenvalues -- 2.07351 2.12791 2.14845 2.16596 2.24918 Alpha virt. eigenvalues -- 2.35175 2.36638 2.41372 2.46886 2.50048 Alpha virt. eigenvalues -- 2.55550 2.62414 2.74096 2.76546 2.84317 Alpha virt. eigenvalues -- 2.95269 2.98097 3.70336 3.76620 3.93424 Alpha virt. eigenvalues -- 4.13395 4.29552 4.53139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905795 0.333881 0.363315 0.349246 -0.033434 -0.030478 2 C 0.333881 5.105089 -0.032992 -0.039168 0.359801 0.248411 3 H 0.363315 -0.032992 0.609045 -0.047723 -0.003932 0.006513 4 H 0.349246 -0.039168 -0.047723 0.607477 0.002924 -0.008477 5 H -0.033434 0.359801 -0.003932 0.002924 0.570062 -0.042541 6 C -0.030478 0.248411 0.006513 -0.008477 -0.042541 4.781052 7 H 0.005814 -0.112988 -0.000166 0.000606 0.004375 0.336099 8 O -0.000525 -0.065355 0.000000 0.012180 0.001788 0.505600 9 O 0.237519 -0.060829 -0.037028 -0.035593 0.002847 0.005064 10 H -0.021621 0.006986 -0.004253 -0.002353 -0.000215 -0.000224 11 O -0.032081 0.233414 -0.000494 0.003300 -0.037160 -0.033993 12 H -0.016043 -0.042989 -0.000376 0.001160 0.006879 -0.001549 7 8 9 10 11 12 1 C 0.005814 -0.000525 0.237519 -0.021621 -0.032081 -0.016043 2 C -0.112988 -0.065355 -0.060829 0.006986 0.233414 -0.042989 3 H -0.000166 0.000000 -0.037028 -0.004253 -0.000494 -0.000376 4 H 0.000606 0.012180 -0.035593 -0.002353 0.003300 0.001160 5 H 0.004375 0.001788 0.002847 -0.000215 -0.037160 0.006879 6 C 0.336099 0.505600 0.005064 -0.000224 -0.033993 -0.001549 7 H 0.676476 -0.046166 -0.000067 0.000013 0.015437 -0.000003 8 O -0.046166 7.980517 -0.000497 -0.000008 0.001957 0.000008 9 O -0.000067 -0.000497 8.261226 0.241079 -0.008653 0.032230 10 H 0.000013 -0.000008 0.241079 0.368867 0.000331 -0.001290 11 O 0.015437 0.001957 -0.008653 0.000331 8.251936 0.241579 12 H -0.000003 0.000008 0.032230 -0.001290 0.241579 0.364274 Mulliken atomic charges: 1 1 C -0.061388 2 C 0.066738 3 H 0.148091 4 H 0.156419 5 H 0.168606 6 C 0.234524 7 H 0.120571 8 O -0.389500 9 O -0.637298 10 H 0.412688 11 O -0.635572 12 H 0.416121 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.243122 2 C 0.235344 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.355095 7 H 0.000000 8 O -0.389500 9 O -0.224610 10 H 0.000000 11 O -0.219451 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.449630 2 C 0.317801 3 H -0.069707 4 H -0.037555 5 H -0.024059 6 C 0.665111 7 H -0.074195 8 O -0.605540 9 O -0.597682 10 H 0.265502 11 O -0.591254 12 H 0.301949 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.342368 2 C 0.293741 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.590916 7 H 0.000000 8 O -0.605540 9 O -0.332180 10 H 0.000000 11 O -0.289305 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.5863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8117 Y= -0.9391 Z= 0.6254 Tot= 3.0297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2700 YY= -36.7709 ZZ= -33.0138 XY= 7.5251 XZ= 0.3894 YZ= -0.9966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2517 YY= -1.7527 ZZ= 2.0044 XY= 7.5251 XZ= 0.3894 YZ= -0.9966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8344 YYY= -16.3695 ZZZ= -2.2865 XYY= -7.8877 XXY= -0.9826 XXZ= -3.4789 XZZ= -1.3261 YZZ= 2.2605 YYZ= -2.4638 XYZ= 0.7751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -353.2390 YYYY= -223.3629 ZZZZ= -94.1748 XXXY= 31.1642 XXXZ= 11.3603 YYYX= 19.0796 YYYZ= 4.0049 ZZZX= 4.9121 ZZZY= 1.1182 XXYY= -80.2464 XXZZ= -70.4996 YYZZ= -49.0674 XXYZ= 0.8562 YYXZ= 8.3331 ZZXY= -0.9488 N-N= 2.459680083114D+02 E-N=-1.297608340098D+03 KE= 3.405947735097D+02 Exact polarizability: 42.607 -0.547 40.723 -0.345 -3.192 36.887 Approx polarizability: 56.082 -6.486 60.474 2.438 -5.075 51.774 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000825768 -0.000226976 -0.000269670 2 6 -0.000547546 0.000489192 -0.000665574 3 1 0.000237450 0.000007497 -0.000105513 4 1 -0.000009364 -0.000131272 0.000119314 5 1 0.000032654 -0.000008518 0.000116470 6 6 -0.001490297 0.000464677 0.000602219 7 1 0.000046921 0.000088886 -0.000230559 8 8 0.001359496 -0.000573947 -0.000052734 9 8 0.001093756 0.000054806 0.000426176 10 1 -0.000521140 0.000181316 -0.000066529 11 8 0.001212165 -0.000359919 0.000062865 12 1 -0.000588329 0.000014259 0.000063535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490297 RMS 0.000542329 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 245.9680083114 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 245.9680083114 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) = -343.555246546 A.U. after 10 cycles Convg = 0.2539D-08 -V/T = 2.0087 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17423 -19.15260 -19.15124 -10.27312 -10.25165 Alpha occ. eigenvalues -- -10.24980 -1.05606 -1.04309 -1.02129 -0.76296 Alpha occ. eigenvalues -- -0.66506 -0.58148 -0.54180 -0.51437 -0.48005 Alpha occ. eigenvalues -- -0.44632 -0.43284 -0.43208 -0.37638 -0.37277 Alpha occ. eigenvalues -- -0.33896 -0.30217 -0.29801 -0.24396 Alpha virt. eigenvalues -- -0.02631 0.04617 0.10680 0.12585 0.13452 Alpha virt. eigenvalues -- 0.15423 0.16635 0.17813 0.21979 0.24037 Alpha virt. eigenvalues -- 0.28339 0.32306 0.52182 0.53117 0.55475 Alpha virt. eigenvalues -- 0.58316 0.60317 0.66472 0.67261 0.68489 Alpha virt. eigenvalues -- 0.73231 0.77843 0.79663 0.82658 0.84770 Alpha virt. eigenvalues -- 0.85519 0.86500 0.88388 0.90987 0.94532 Alpha virt. eigenvalues -- 0.97684 0.99651 1.03236 1.07447 1.08470 Alpha virt. eigenvalues -- 1.12186 1.18232 1.23722 1.28327 1.39236 Alpha virt. eigenvalues -- 1.45906 1.49494 1.54836 1.59610 1.64844 Alpha virt. eigenvalues -- 1.67045 1.70898 1.71302 1.77691 1.80331 Alpha virt. eigenvalues -- 1.84136 1.87915 1.90415 2.00519 2.06321 Alpha virt. eigenvalues -- 2.07730 2.12582 2.14769 2.16626 2.24965 Alpha virt. eigenvalues -- 2.34816 2.36313 2.41420 2.46862 2.49973 Alpha virt. eigenvalues -- 2.55135 2.62951 2.74122 2.76541 2.84049 Alpha virt. eigenvalues -- 2.95635 2.98729 3.70108 3.76235 3.93954 Alpha virt. eigenvalues -- 4.13851 4.29293 4.53171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914435 0.332617 0.359173 0.351472 -0.033880 -0.029555 2 C 0.332617 5.119041 -0.033663 -0.038612 0.360886 0.242648 3 H 0.359173 -0.033663 0.629355 -0.048071 -0.003925 0.006457 4 H 0.351472 -0.038612 -0.048071 0.595111 0.002815 -0.007731 5 H -0.033880 0.360886 -0.003925 0.002815 0.562452 -0.040456 6 C -0.029555 0.242648 0.006457 -0.007731 -0.040456 4.771712 7 H 0.005823 -0.115478 -0.000169 0.000639 0.004213 0.341597 8 O -0.000335 -0.066603 0.000003 0.012633 0.001712 0.509791 9 O 0.235206 -0.060162 -0.038279 -0.034832 0.002813 0.004613 10 H -0.022056 0.007091 -0.004481 -0.002398 -0.000220 -0.000225 11 O -0.031849 0.229894 -0.000384 0.003266 -0.036849 -0.032870 12 H -0.016488 -0.043518 -0.000337 0.001146 0.006913 -0.001305 7 8 9 10 11 12 1 C 0.005823 -0.000335 0.235206 -0.022056 -0.031849 -0.016488 2 C -0.115478 -0.066603 -0.060162 0.007091 0.229894 -0.043518 3 H -0.000169 0.000003 -0.038279 -0.004481 -0.000384 -0.000337 4 H 0.000639 0.012633 -0.034832 -0.002398 0.003266 0.001146 5 H 0.004213 0.001712 0.002813 -0.000220 -0.036849 0.006913 6 C 0.341597 0.509791 0.004613 -0.000225 -0.032870 -0.001305 7 H 0.665623 -0.045011 -0.000051 0.000012 0.015070 0.000011 8 O -0.045011 7.964790 -0.000462 -0.000010 0.001922 0.000007 9 O -0.000051 -0.000462 8.264663 0.238846 -0.008673 0.032302 10 H 0.000012 -0.000010 0.238846 0.379493 0.000341 -0.001351 11 O 0.015070 0.001922 -0.008673 0.000341 8.257402 0.240266 12 H 0.000011 0.000007 0.032302 -0.001351 0.240266 0.372107 Mulliken atomic charges: 1 1 C -0.064563 2 C 0.065860 3 H 0.134320 4 H 0.164562 5 H 0.173527 6 C 0.235324 7 H 0.127721 8 O -0.378437 9 O -0.635984 10 H 0.404958 11 O -0.637536 12 H 0.410248 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.234318 2 C 0.239388 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.363045 7 H 0.000000 8 O -0.378437 9 O -0.231026 10 H 0.000000 11 O -0.227288 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.449787 2 C 0.317975 3 H -0.081902 4 H -0.029967 5 H -0.020839 6 C 0.658659 7 H -0.066960 8 O -0.588258 9 O -0.593272 10 H 0.252956 11 O -0.592882 12 H 0.294703 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.337918 2 C 0.297135 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.591699 7 H 0.000000 8 O -0.588258 9 O -0.340316 10 H 0.000000 11 O -0.298179 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.6145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4024 Y= -0.9441 Z= 0.6221 Tot= 2.6551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2437 YY= -36.8047 ZZ= -33.0442 XY= 7.4075 XZ= 0.4067 YZ= -1.0179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2128 YY= -1.7738 ZZ= 1.9867 XY= 7.4075 XZ= 0.4067 YZ= -1.0179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7085 YYY= -16.3582 ZZZ= -2.3610 XYY= -7.2625 XXY= -0.8591 XXZ= -3.6458 XZZ= -0.8642 YZZ= 2.3232 YYZ= -2.3759 XYZ= 0.7288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.3832 YYYY= -223.6286 ZZZZ= -94.2684 XXXY= 30.0844 XXXZ= 11.2785 YYYX= 18.7959 YYYZ= 3.8713 ZZZX= 5.0874 ZZZY= 1.1073 XXYY= -80.6154 XXZZ= -70.7665 YYZZ= -49.0386 XXYZ= 0.7650 YYXZ= 8.1880 ZZXY= -0.9931 N-N= 2.459680083114D+02 E-N=-1.297594661415D+03 KE= 3.405970812111D+02 Exact polarizability: 42.624 -0.486 40.722 -0.359 -3.135 36.856 Approx polarizability: 56.101 -6.432 60.518 2.400 -5.009 51.679 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000827921 0.000247413 0.000338452 2 6 0.000515644 -0.000489520 0.000597754 3 1 -0.000262174 -0.000013288 0.000090721 4 1 -0.000005051 0.000099492 -0.000109888 5 1 -0.000024768 -0.000000972 -0.000113471 6 6 0.001520560 -0.000475467 -0.000580829 7 1 -0.000028974 -0.000086954 0.000229305 8 8 -0.001346779 0.000559872 0.000080334 9 8 -0.001069503 -0.000012147 -0.000450557 10 1 0.000527111 -0.000181869 0.000065585 11 8 -0.001230784 0.000376268 -0.000046658 12 1 0.000576798 -0.000022828 -0.000100747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520560 RMS 0.000541887 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 245.9680083114 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 245.9680083114 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) = -343.557881548 A.U. after 9 cycles Convg = 0.8281D-08 -V/T = 2.0087 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16813 -19.15488 -19.15401 -10.27690 -10.25112 Alpha occ. eigenvalues -- -10.24783 -1.05588 -1.04329 -1.02018 -0.76215 Alpha occ. eigenvalues -- -0.66460 -0.58300 -0.53836 -0.51487 -0.47798 Alpha occ. eigenvalues -- -0.44771 -0.43575 -0.43102 -0.37708 -0.37072 Alpha occ. eigenvalues -- -0.33990 -0.30410 -0.29240 -0.24709 Alpha virt. eigenvalues -- -0.02970 0.05438 0.10786 0.12563 0.13449 Alpha virt. eigenvalues -- 0.15446 0.16865 0.18184 0.21818 0.24216 Alpha virt. eigenvalues -- 0.28128 0.31986 0.52263 0.53050 0.55710 Alpha virt. eigenvalues -- 0.58213 0.60351 0.66594 0.66992 0.68482 Alpha virt. eigenvalues -- 0.73071 0.77887 0.79615 0.82789 0.84483 Alpha virt. eigenvalues -- 0.85608 0.86612 0.88245 0.91142 0.94885 Alpha virt. eigenvalues -- 0.97874 0.99570 1.03315 1.07379 1.08354 Alpha virt. eigenvalues -- 1.12069 1.18343 1.23841 1.28317 1.39207 Alpha virt. eigenvalues -- 1.46019 1.49359 1.54930 1.59444 1.64905 Alpha virt. eigenvalues -- 1.66954 1.70897 1.71517 1.77501 1.80258 Alpha virt. eigenvalues -- 1.84156 1.87813 1.90421 2.00817 2.06144 Alpha virt. eigenvalues -- 2.07538 2.12725 2.14756 2.16567 2.24974 Alpha virt. eigenvalues -- 2.35115 2.36520 2.41409 2.46754 2.49961 Alpha virt. eigenvalues -- 2.55395 2.62674 2.74038 2.76517 2.84314 Alpha virt. eigenvalues -- 2.95399 2.98417 3.70285 3.76388 3.93669 Alpha virt. eigenvalues -- 4.13564 4.29543 4.53087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903464 0.334842 0.360633 0.353018 -0.033245 -0.030132 2 C 0.334842 5.118295 -0.033736 -0.038915 0.359495 0.245218 3 H 0.360633 -0.033736 0.620905 -0.047225 -0.003895 0.006512 4 H 0.353018 -0.038915 -0.047225 0.591137 0.002782 -0.008053 5 H -0.033245 0.359495 -0.003895 0.002782 0.570613 -0.041501 6 C -0.030132 0.245218 0.006512 -0.008053 -0.041501 4.775661 7 H 0.005822 -0.116601 -0.000171 0.000621 0.004436 0.336361 8 O -0.000399 -0.066308 0.000003 0.012156 0.001707 0.510122 9 O 0.237086 -0.060685 -0.037772 -0.034834 0.002844 0.004945 10 H -0.021615 0.006969 -0.004328 -0.002286 -0.000217 -0.000221 11 O -0.031995 0.229709 -0.000487 0.003249 -0.037449 -0.033416 12 H -0.016025 -0.043815 -0.000348 0.001156 0.006910 -0.001399 7 8 9 10 11 12 1 C 0.005822 -0.000399 0.237086 -0.021615 -0.031995 -0.016025 2 C -0.116601 -0.066308 -0.060685 0.006969 0.229709 -0.043815 3 H -0.000171 0.000003 -0.037772 -0.004328 -0.000487 -0.000348 4 H 0.000621 0.012156 -0.034834 -0.002286 0.003249 0.001156 5 H 0.004436 0.001707 0.002844 -0.000217 -0.037449 0.006910 6 C 0.336361 0.510122 0.004945 -0.000221 -0.033416 -0.001399 7 H 0.682177 -0.045831 -0.000063 0.000013 0.015494 0.000008 8 O -0.045831 7.964712 -0.000492 -0.000008 0.001932 0.000008 9 O -0.000063 -0.000492 8.261637 0.241075 -0.008838 0.033030 10 H 0.000013 -0.000008 0.241075 0.368995 0.000333 -0.001333 11 O 0.015494 0.001932 -0.008838 0.000333 8.263058 0.240746 12 H 0.000008 0.000008 0.033030 -0.001333 0.240746 0.368151 Mulliken atomic charges: 1 1 C -0.061455 2 C 0.065531 3 H 0.139908 4 H 0.167195 5 H 0.167519 6 C 0.235905 7 H 0.117734 8 O -0.377602 9 O -0.637932 10 H 0.412623 11 O -0.642335 12 H 0.412910 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.245648 2 C 0.233049 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.353638 7 H 0.000000 8 O -0.377602 9 O -0.225309 10 H 0.000000 11 O -0.229425 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.449090 2 C 0.319751 3 H -0.076570 4 H -0.028410 5 H -0.025734 6 C 0.661572 7 H -0.076478 8 O -0.589387 9 O -0.598657 10 H 0.265142 11 O -0.599492 12 H 0.299173 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344110 2 C 0.294017 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.585094 7 H 0.000000 8 O -0.589387 9 O -0.333516 10 H 0.000000 11 O -0.300318 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.5595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6046 Y= -1.1372 Z= 0.6390 Tot= 2.9130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1761 YY= -36.7821 ZZ= -33.0604 XY= 7.4634 XZ= 0.4283 YZ= -1.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1699 YY= -1.7759 ZZ= 1.9458 XY= 7.4634 XZ= 0.4283 YZ= -1.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7529 YYY= -17.0665 ZZZ= -2.2981 XYY= -7.6377 XXY= -1.3533 XXZ= -3.5496 XZZ= -1.1460 YZZ= 2.0979 YYZ= -2.3526 XYZ= 0.7633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.1444 YYYY= -223.5612 ZZZZ= -94.3910 XXXY= 30.5415 XXXZ= 11.4842 YYYX= 19.1769 YYYZ= 3.9048 ZZZX= 5.0862 ZZZY= 1.0573 XXYY= -80.1776 XXZZ= -70.6767 YYZZ= -49.0482 XXYZ= 0.9363 YYXZ= 8.3315 ZZXY= -0.9985 N-N= 2.459680083114D+02 E-N=-1.297603314864D+03 KE= 3.405938051322D+02 Exact polarizability: 42.581 -0.517 40.694 -0.379 -3.166 36.925 Approx polarizability: 56.054 -6.486 60.496 2.409 -5.044 51.795 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019551 -0.000520208 -0.000260500 2 6 0.000270149 -0.000834848 0.000196852 3 1 0.000004682 -0.000034937 0.000082976 4 1 -0.000144489 0.000120914 0.000015549 5 1 -0.000033941 -0.000034379 0.000053020 6 6 0.000453798 -0.001243379 0.000443826 7 1 0.000043427 0.000153384 -0.000269840 8 8 -0.000467054 0.001253106 -0.000188304 9 8 0.000031450 0.000927558 0.000332830 10 1 0.000156254 -0.000435552 -0.000125655 11 8 -0.000296687 0.001286949 -0.000401993 12 1 0.000001963 -0.000638609 0.000121241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286949 RMS 0.000488706 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 245.9680083114 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 245.9680083114 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) = -343.556481378 A.U. after 9 cycles Convg = 0.8021D-08 -V/T = 2.0087 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17318 -19.15500 -19.14855 -10.27624 -10.25121 Alpha occ. eigenvalues -- -10.24900 -1.05641 -1.04503 -1.01834 -0.76228 Alpha occ. eigenvalues -- -0.66505 -0.58141 -0.54150 -0.51365 -0.47919 Alpha occ. eigenvalues -- -0.44756 -0.43507 -0.43240 -0.37628 -0.37369 Alpha occ. eigenvalues -- -0.33700 -0.30031 -0.29714 -0.24580 Alpha virt. eigenvalues -- -0.02923 0.04755 0.10987 0.12674 0.13614 Alpha virt. eigenvalues -- 0.15340 0.16575 0.17922 0.22028 0.24088 Alpha virt. eigenvalues -- 0.28287 0.32076 0.52086 0.53048 0.55486 Alpha virt. eigenvalues -- 0.58459 0.60344 0.66510 0.66982 0.68471 Alpha virt. eigenvalues -- 0.73191 0.77854 0.80015 0.82379 0.84689 Alpha virt. eigenvalues -- 0.85417 0.86472 0.88412 0.90989 0.94732 Alpha virt. eigenvalues -- 0.97562 0.99576 1.03455 1.07336 1.08643 Alpha virt. eigenvalues -- 1.11885 1.18398 1.23820 1.28442 1.39414 Alpha virt. eigenvalues -- 1.45967 1.49310 1.54853 1.59431 1.64999 Alpha virt. eigenvalues -- 1.67114 1.70903 1.71335 1.77490 1.80123 Alpha virt. eigenvalues -- 1.84060 1.87901 1.90591 2.00552 2.06209 Alpha virt. eigenvalues -- 2.07540 2.12653 2.14858 2.16648 2.24913 Alpha virt. eigenvalues -- 2.34877 2.36425 2.41383 2.46996 2.50058 Alpha virt. eigenvalues -- 2.55292 2.62687 2.74180 2.76574 2.84053 Alpha virt. eigenvalues -- 2.95508 2.98400 3.70159 3.76471 3.93705 Alpha virt. eigenvalues -- 4.13684 4.29300 4.53223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916856 0.331570 0.362001 0.347588 -0.034071 -0.029919 2 C 0.331570 5.105734 -0.032929 -0.038823 0.361190 0.246096 3 H 0.362001 -0.032929 0.617302 -0.048575 -0.003962 0.006462 4 H 0.347588 -0.038823 -0.048575 0.611580 0.002958 -0.008158 5 H -0.034071 0.361190 -0.003962 0.002958 0.561924 -0.041501 6 C -0.029919 0.246096 0.006462 -0.008158 -0.041501 4.776833 7 H 0.005813 -0.111923 -0.000165 0.000624 0.004153 0.341290 8 O -0.000463 -0.065650 0.000001 0.012657 0.001795 0.505307 9 O 0.235638 -0.060300 -0.037528 -0.035595 0.002816 0.004723 10 H -0.022063 0.007109 -0.004404 -0.002466 -0.000218 -0.000228 11 O -0.031937 0.233566 -0.000393 0.003317 -0.036566 -0.033446 12 H -0.016502 -0.042697 -0.000367 0.001151 0.006883 -0.001461 7 8 9 10 11 12 1 C 0.005813 -0.000463 0.235638 -0.022063 -0.031937 -0.016502 2 C -0.111923 -0.065650 -0.060300 0.007109 0.233566 -0.042697 3 H -0.000165 0.000001 -0.037528 -0.004404 -0.000393 -0.000367 4 H 0.000624 0.012657 -0.035595 -0.002466 0.003317 0.001151 5 H 0.004153 0.001795 0.002816 -0.000218 -0.036566 0.006883 6 C 0.341290 0.505307 0.004723 -0.000228 -0.033446 -0.001461 7 H 0.660057 -0.045338 -0.000055 0.000012 0.015007 -0.000001 8 O -0.045338 7.980537 -0.000466 -0.000009 0.001946 0.000007 9 O -0.000055 -0.000466 8.264233 0.238852 -0.008490 0.031522 10 H 0.000012 -0.000009 0.238852 0.379362 0.000339 -0.001307 11 O 0.015007 0.001946 -0.008490 0.000339 8.246336 0.241101 12 H -0.000001 0.000007 0.031522 -0.001307 0.241101 0.368214 Mulliken atomic charges: 1 1 C -0.064510 2 C 0.067057 3 H 0.142556 4 H 0.153743 5 H 0.174600 6 C 0.234000 7 H 0.130525 8 O -0.390324 9 O -0.635349 10 H 0.405024 11 O -0.630779 12 H 0.413457 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.231789 2 C 0.241657 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.364525 7 H 0.000000 8 O -0.390324 9 O -0.230325 10 H 0.000000 11 O -0.217322 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.450241 2 C 0.316181 3 H -0.074977 4 H -0.039144 5 H -0.019204 6 C 0.662189 7 H -0.064728 8 O -0.604401 9 O -0.592292 10 H 0.253311 11 O -0.584710 12 H 0.297533 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.336120 2 C 0.296978 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.597461 7 H 0.000000 8 O -0.604401 9 O -0.338981 10 H 0.000000 11 O -0.287177 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.6412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6096 Y= -0.7460 Z= 0.6086 Tot= 2.7815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3367 YY= -36.7942 ZZ= -32.9976 XY= 7.4690 XZ= 0.3675 YZ= -0.9969 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2939 YY= -1.7514 ZZ= 2.0453 XY= 7.4690 XZ= 0.3675 YZ= -0.9969 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7909 YYY= -15.6606 ZZZ= -2.3488 XYY= -7.5127 XXY= -0.4891 XXZ= -3.5739 XZZ= -1.0454 YZZ= 2.4855 YYZ= -2.4876 XYZ= 0.7410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -353.4705 YYYY= -223.4354 ZZZZ= -94.0518 XXXY= 30.7071 XXXZ= 11.1520 YYYX= 18.6977 YYYZ= 3.9729 ZZZX= 4.9114 ZZZY= 1.1687 XXYY= -80.6843 XXZZ= -70.5874 YYZZ= -49.0592 XXYZ= 0.6852 YYXZ= 8.1899 ZZXY= -0.9438 N-N= 2.459680083114D+02 E-N=-1.297599632396D+03 KE= 3.405980151035D+02 Exact polarizability: 42.642 -0.518 40.755 -0.322 -3.162 36.817 Approx polarizability: 56.113 -6.433 60.505 2.432 -5.043 51.656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013539 0.000547742 0.000336699 2 6 -0.000293559 0.000824074 -0.000268123 3 1 -0.000009812 0.000029945 -0.000103458 4 1 0.000124982 -0.000170311 -0.000006261 5 1 0.000037334 0.000032179 -0.000048718 6 6 -0.000425112 0.001233005 -0.000415672 7 1 -0.000028485 -0.000141239 0.000267045 8 8 0.000457974 -0.001274948 0.000213510 9 8 -0.000006249 -0.000883896 -0.000357709 10 1 -0.000141159 0.000427451 0.000123648 11 8 0.000277737 -0.001250639 0.000414613 12 1 -0.000007189 0.000626636 -0.000155573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274948 RMS 0.000486366 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 245.9680083114 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 245.9680083114 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) = -343.556710872 A.U. after 9 cycles Convg = 0.7566D-08 -V/T = 2.0087 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17022 -19.15460 -19.15123 -10.27607 -10.25134 Alpha occ. eigenvalues -- -10.25112 -1.05587 -1.04379 -1.01933 -0.76317 Alpha occ. eigenvalues -- -0.66539 -0.58216 -0.54056 -0.51433 -0.47938 Alpha occ. eigenvalues -- -0.44774 -0.43560 -0.43233 -0.37654 -0.37206 Alpha occ. eigenvalues -- -0.33916 -0.30213 -0.29480 -0.24624 Alpha virt. eigenvalues -- -0.02926 0.05164 0.10720 0.12601 0.13573 Alpha virt. eigenvalues -- 0.15101 0.16594 0.17891 0.21934 0.24035 Alpha virt. eigenvalues -- 0.28160 0.32071 0.52126 0.52949 0.55482 Alpha virt. eigenvalues -- 0.58175 0.60256 0.66505 0.67034 0.68482 Alpha virt. eigenvalues -- 0.73067 0.77857 0.79865 0.82478 0.84753 Alpha virt. eigenvalues -- 0.85366 0.86529 0.88104 0.90932 0.94911 Alpha virt. eigenvalues -- 0.97734 0.99603 1.03450 1.07370 1.08533 Alpha virt. eigenvalues -- 1.11972 1.18292 1.23862 1.28378 1.39264 Alpha virt. eigenvalues -- 1.45983 1.49347 1.54858 1.59464 1.64932 Alpha virt. eigenvalues -- 1.67012 1.70868 1.71444 1.77496 1.80199 Alpha virt. eigenvalues -- 1.84075 1.87829 1.90446 2.00592 2.06161 Alpha virt. eigenvalues -- 2.07546 2.12653 2.14710 2.16575 2.24925 Alpha virt. eigenvalues -- 2.34950 2.36454 2.41345 2.46854 2.49956 Alpha virt. eigenvalues -- 2.55366 2.62683 2.74052 2.76529 2.84156 Alpha virt. eigenvalues -- 2.95449 2.98407 3.70277 3.76452 3.93711 Alpha virt. eigenvalues -- 4.13644 4.29297 4.53047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909931 0.332638 0.358775 0.348913 -0.034368 -0.029759 2 C 0.332638 5.113357 -0.033466 -0.039127 0.358090 0.243555 3 H 0.358775 -0.033466 0.630277 -0.049397 -0.003962 0.006570 4 H 0.348913 -0.039127 -0.049397 0.607675 0.003028 -0.008156 5 H -0.034368 0.358090 -0.003962 0.003028 0.578339 -0.041915 6 C -0.029759 0.243555 0.006570 -0.008156 -0.041915 4.776187 7 H 0.005747 -0.113410 -0.000166 0.000625 0.004314 0.342432 8 O -0.000461 -0.065968 -0.000001 0.012598 0.001865 0.506783 9 O 0.238470 -0.060800 -0.037893 -0.035238 0.002891 0.004757 10 H -0.021437 0.007007 -0.004441 -0.002384 -0.000221 -0.000223 11 O -0.032027 0.233007 -0.000484 0.003310 -0.037497 -0.033398 12 H -0.016071 -0.042989 -0.000362 0.001159 0.006935 -0.001399 7 8 9 10 11 12 1 C 0.005747 -0.000461 0.238470 -0.021437 -0.032027 -0.016071 2 C -0.113410 -0.065968 -0.060800 0.007007 0.233007 -0.042989 3 H -0.000166 -0.000001 -0.037893 -0.004441 -0.000484 -0.000362 4 H 0.000625 0.012598 -0.035238 -0.002384 0.003310 0.001159 5 H 0.004314 0.001865 0.002891 -0.000221 -0.037497 0.006935 6 C 0.342432 0.506783 0.004757 -0.000223 -0.033398 -0.001399 7 H 0.659271 -0.045010 -0.000055 0.000012 0.014946 -0.000016 8 O -0.045010 7.974102 -0.000481 -0.000008 0.001936 0.000006 9 O -0.000055 -0.000481 8.257041 0.239974 -0.008588 0.032004 10 H 0.000012 -0.000008 0.239974 0.372946 0.000336 -0.001295 11 O 0.014946 0.001936 -0.008588 0.000336 8.253079 0.241846 12 H -0.000016 0.000006 0.032004 -0.001295 0.241846 0.363677 Mulliken atomic charges: 1 1 C -0.060351 2 C 0.068105 3 H 0.134549 4 H 0.156994 5 H 0.162500 6 C 0.234566 7 H 0.131309 8 O -0.385362 9 O -0.632082 10 H 0.409734 11 O -0.636467 12 H 0.416504 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.231192 2 C 0.230605 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.365875 7 H 0.000000 8 O -0.385362 9 O -0.222348 10 H 0.000000 11 O -0.219962 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.451684 2 C 0.320941 3 H -0.082195 4 H -0.037022 5 H -0.029652 6 C 0.659218 7 H -0.063837 8 O -0.597124 9 O -0.591734 10 H 0.261050 11 O -0.593551 12 H 0.302222 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.332467 2 C 0.291289 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.595381 7 H 0.000000 8 O -0.597124 9 O -0.330684 10 H 0.000000 11 O -0.291329 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.6183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6054 Y= -0.9266 Z= 0.4465 Tot= 2.8011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2228 YY= -36.7766 ZZ= -33.0982 XY= 7.4933 XZ= 0.4230 YZ= -1.0299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1903 YY= -1.7441 ZZ= 1.9343 XY= 7.4933 XZ= 0.4230 YZ= -1.0299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7283 YYY= -16.2888 ZZZ= -2.8300 XYY= -7.5959 XXY= -0.8693 XXZ= -3.9276 XZZ= -1.0084 YZZ= 2.3181 YYZ= -2.6696 XYZ= 0.6666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.6920 YYYY= -223.4657 ZZZZ= -94.6628 XXXY= 30.7809 XXXZ= 11.4009 YYYX= 19.0186 YYYZ= 3.8801 ZZZX= 5.0981 ZZZY= 1.0160 XXYY= -80.2802 XXZZ= -70.6317 YYZZ= -49.1109 XXYZ= 0.8259 YYXZ= 8.2863 ZZXY= -0.9520 N-N= 2.459680083114D+02 E-N=-1.297589914920D+03 KE= 3.405950340933D+02 Exact polarizability: 42.619 -0.547 40.720 -0.335 -3.110 36.943 Approx polarizability: 56.107 -6.492 60.475 2.445 -4.977 51.844 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296113 -0.000257608 -0.001152576 2 6 -0.000386976 0.000165367 -0.000484324 3 1 -0.000211792 0.000066191 0.000210851 4 1 0.000122874 -0.000109559 0.000055216 5 1 0.000071049 0.000071487 0.000144473 6 6 0.000461642 0.000445435 -0.000993344 7 1 -0.000114425 -0.000263851 0.000206489 8 8 -0.000085174 -0.000169290 0.000780534 9 8 0.000355801 0.000336334 0.001370675 10 1 0.000011188 -0.000077605 -0.000515656 11 8 0.000029813 -0.000364147 0.000875696 12 1 0.000042112 0.000157247 -0.000498034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370675 RMS 0.000464972 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 245.9680083114 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 245.9680083114 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) = -343.557638298 A.U. after 9 cycles Convg = 0.7686D-08 -V/T = 2.0087 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 40.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17109 -19.15528 -19.15132 -10.27707 -10.24891 Alpha occ. eigenvalues -- -10.24781 -1.05626 -1.04434 -1.01955 -0.76123 Alpha occ. eigenvalues -- -0.66430 -0.58222 -0.53928 -0.51419 -0.47778 Alpha occ. eigenvalues -- -0.44750 -0.43517 -0.43121 -0.37675 -0.37234 Alpha occ. eigenvalues -- -0.33785 -0.30224 -0.29476 -0.24670 Alpha virt. eigenvalues -- -0.02968 0.05043 0.11008 0.12670 0.13485 Alpha virt. eigenvalues -- 0.15720 0.16814 0.18216 0.21913 0.24269 Alpha virt. eigenvalues -- 0.28253 0.31992 0.52210 0.53165 0.55718 Alpha virt. eigenvalues -- 0.58496 0.60436 0.66600 0.66942 0.68472 Alpha virt. eigenvalues -- 0.73195 0.77898 0.79750 0.82690 0.84450 Alpha virt. eigenvalues -- 0.85658 0.86534 0.88549 0.91197 0.94719 Alpha virt. eigenvalues -- 0.97702 0.99552 1.03300 1.07356 1.08451 Alpha virt. eigenvalues -- 1.11979 1.18450 1.23792 1.28383 1.39356 Alpha virt. eigenvalues -- 1.46005 1.49320 1.54925 1.59412 1.64978 Alpha virt. eigenvalues -- 1.67053 1.70930 1.71408 1.77494 1.80181 Alpha virt. eigenvalues -- 1.84140 1.87888 1.90561 2.00778 2.06195 Alpha virt. eigenvalues -- 2.07530 2.12725 2.14904 2.16638 2.24961 Alpha virt. eigenvalues -- 2.35047 2.36491 2.41447 2.46895 2.50063 Alpha virt. eigenvalues -- 2.55315 2.62678 2.74166 2.76565 2.84207 Alpha virt. eigenvalues -- 2.95463 2.98403 3.70182 3.76394 3.93659 Alpha virt. eigenvalues -- 4.13603 4.29547 4.53262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910328 0.333962 0.363698 0.351818 -0.032957 -0.030298 2 C 0.333962 5.110528 -0.033189 -0.038644 0.362422 0.247739 3 H 0.363698 -0.033189 0.608157 -0.046426 -0.003894 0.006403 4 H 0.351818 -0.038644 -0.046426 0.594915 0.002716 -0.008049 5 H -0.032957 0.362422 -0.003894 0.002716 0.554419 -0.041078 6 C -0.030298 0.247739 0.006403 -0.008049 -0.041078 4.776322 7 H 0.005889 -0.115073 -0.000169 0.000620 0.004272 0.335160 8 O -0.000399 -0.066001 0.000005 0.012211 0.001642 0.508697 9 O 0.234182 -0.060186 -0.037399 -0.035184 0.002770 0.004912 10 H -0.022237 0.007070 -0.004292 -0.002366 -0.000214 -0.000226 11 O -0.031909 0.230338 -0.000396 0.003256 -0.036508 -0.033468 12 H -0.016458 -0.043523 -0.000352 0.001147 0.006856 -0.001460 7 8 9 10 11 12 1 C 0.005889 -0.000399 0.234182 -0.022237 -0.031909 -0.016458 2 C -0.115073 -0.066001 -0.060186 0.007070 0.230338 -0.043523 3 H -0.000169 0.000005 -0.037399 -0.004292 -0.000396 -0.000352 4 H 0.000620 0.012211 -0.035184 -0.002366 0.003256 0.001147 5 H 0.004272 0.001642 0.002770 -0.000214 -0.036508 0.006856 6 C 0.335160 0.508697 0.004912 -0.000226 -0.033468 -0.001460 7 H 0.683003 -0.046171 -0.000063 0.000013 0.015556 0.000024 8 O -0.046171 7.971124 -0.000478 -0.000010 0.001942 0.000009 9 O -0.000063 -0.000478 8.268861 0.240002 -0.008738 0.032530 10 H 0.000013 -0.000010 0.240002 0.375323 0.000336 -0.001345 11 O 0.015556 0.001942 -0.008738 0.000336 8.256241 0.239993 12 H 0.000024 0.000009 0.032530 -0.001345 0.239993 0.372719 Mulliken atomic charges: 1 1 C -0.065619 2 C 0.064557 3 H 0.147856 4 H 0.163985 5 H 0.179553 6 C 0.235346 7 H 0.116939 8 O -0.382571 9 O -0.641210 10 H 0.407948 11 O -0.636643 12 H 0.409860 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.246221 2 C 0.244110 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.352285 7 H 0.000000 8 O -0.382571 9 O -0.233263 10 H 0.000000 11 O -0.226782 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.447685 2 C 0.315048 3 H -0.069428 4 H -0.030495 5 H -0.015351 6 C 0.664547 7 H -0.077375 8 O -0.596666 9 O -0.599269 10 H 0.257472 11 O -0.590606 12 H 0.294439 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.347761 2 C 0.299698 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.587172 7 H 0.000000 8 O -0.596666 9 O -0.341797 10 H 0.000000 11 O -0.296167 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.5827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6088 Y= -0.9570 Z= 0.8007 Tot= 2.8918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2900 YY= -36.7989 ZZ= -32.9609 XY= 7.4393 XZ= 0.3734 YZ= -0.9845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2734 YY= -1.7823 ZZ= 2.0557 XY= 7.4393 XZ= 0.3734 YZ= -0.9845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8160 YYY= -16.4407 ZZZ= -1.8195 XYY= -7.5556 XXY= -0.9745 XXZ= -3.1973 XZZ= -1.1825 YZZ= 2.2643 YYZ= -2.1706 XYZ= 0.8371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.9219 YYYY= -223.5245 ZZZZ= -93.7881 XXXY= 30.4698 XXXZ= 11.2396 YYYX= 18.8581 YYYZ= 3.9968 ZZZX= 4.9021 ZZZY= 1.2088 XXYY= -80.5790 XXZZ= -70.6355 YYZZ= -48.9970 XXYZ= 0.7967 YYXZ= 8.2358 ZZXY= -0.9908 N-N= 2.459680083114D+02 E-N=-1.297612949450D+03 KE= 3.405967903537D+02 Exact polarizability: 42.604 -0.489 40.724 -0.367 -3.218 36.801 Approx polarizability: 56.062 -6.429 60.517 2.396 -5.107 51.612 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302306 0.000281176 0.001224661 2 6 0.000347293 -0.000176064 0.000398845 3 1 0.000199253 -0.000070900 -0.000213793 4 1 -0.000145349 0.000075843 -0.000040761 5 1 -0.000062637 -0.000076454 -0.000119468 6 6 -0.000424500 -0.000466220 0.001023813 7 1 0.000128733 0.000268845 -0.000223248 8 8 0.000070170 0.000168722 -0.000752922 9 8 -0.000338004 -0.000302466 -0.001406787 10 1 0.000011323 0.000084249 0.000512557 11 8 -0.000039995 0.000379385 -0.000857229 12 1 -0.000048592 -0.000166117 0.000454332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406787 RMS 0.000467860 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= 4.8420863605D-04 Isotropic polarizability= 40.07 Bohr**3. 1 2 3 1 0.426116D+02 2 -0.518257D+00 0.407223D+02 3 -0.351170D+00 -0.316375D+01 0.368703D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.2535065619D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 16 D= 5.5127516284D-04 Max difference in off-diagonal hyperpolarizabilities= 3.9795675900D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 -0.444685D+01 K= 2 block: 1 2 1 -0.161320D+02 2 0.263970D+00 -0.160077D+02 K= 3 block: 1 2 3 1 0.392287D+01 2 -0.151274D+02 -0.106775D+01 3 0.834847D+01 0.285366D+02 0.376240D+02 Full mass-weighted force constant matrix: Low frequencies --- -13.9362 -11.7758 0.0013 0.0014 0.0016 9.7836 Low frequencies --- 90.0891 130.2512 229.3513 Diagonal vibrational polarizability: 74.0632410 35.7965375 28.8780275 Diagonal vibrational hyperpolarizability: -437.4978497 14.4045726 -222.7427542 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 -- 90.0850 130.2471 229.3500 Red. masses -- 3.7815 2.8844 1.4264 Frc consts -- 0.0181 0.0288 0.0442 IR Inten -- 11.5255 4.4147 104.8885 Raman Activ -- 2.9277 1.7024 2.9296 Depolar (P) -- 0.7492 0.7486 0.7147 Depolar (U) -- 0.8566 0.8562 0.8336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 0.07 -0.08 -0.03 0.08 -0.03 -0.01 2 6 0.03 -0.08 -0.05 0.01 -0.02 -0.02 0.01 0.02 -0.01 3 1 0.06 -0.04 0.04 0.21 -0.20 0.15 0.14 -0.18 0.10 4 1 -0.05 -0.10 -0.16 0.16 -0.11 -0.28 0.19 -0.02 -0.18 5 1 0.11 -0.16 -0.05 -0.11 0.03 0.00 0.02 0.04 -0.03 6 6 -0.03 -0.11 -0.14 0.14 0.12 0.14 -0.02 -0.03 -0.03 7 1 -0.33 -0.41 -0.51 0.35 0.36 0.43 -0.01 -0.11 -0.10 8 8 0.22 0.16 0.18 0.04 0.00 -0.02 -0.04 -0.03 0.06 9 8 -0.18 0.07 -0.01 -0.20 0.09 0.05 -0.03 0.11 0.02 10 1 -0.34 0.21 0.05 -0.30 0.19 0.12 0.67 -0.56 -0.19 11 8 0.03 -0.02 0.05 -0.01 -0.10 -0.12 -0.03 0.00 -0.01 12 1 -0.09 0.03 0.11 -0.05 -0.21 -0.03 -0.08 -0.01 0.03 4 5 6 A A A Frequencies -- 246.9462 290.8146 399.3881 Red. masses -- 2.3198 3.8879 3.0511 Frc consts -- 0.0834 0.1937 0.2867 IR Inten -- 17.9818 14.4066 8.1079 Raman Activ -- 1.3070 0.4930 1.3044 Depolar (P) -- 0.7222 0.7472 0.6395 Depolar (U) -- 0.8387 0.8553 0.7801 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.02 -0.16 0.05 0.13 -0.06 0.14 -0.01 2 6 0.03 0.05 0.02 -0.02 -0.07 0.14 0.07 0.00 -0.13 3 1 0.12 -0.12 0.04 -0.28 0.19 -0.03 -0.08 0.49 -0.13 4 1 0.17 -0.03 -0.10 -0.38 -0.06 0.24 -0.30 0.06 0.21 5 1 0.06 0.12 -0.02 -0.06 0.08 0.10 0.16 -0.02 -0.15 6 6 -0.04 -0.04 -0.04 -0.05 -0.05 0.05 0.19 -0.01 -0.05 7 1 -0.06 -0.18 -0.19 -0.29 0.01 0.02 0.46 0.08 0.12 8 8 -0.08 -0.05 0.06 0.14 0.05 -0.13 0.07 -0.08 0.03 9 8 0.14 0.12 -0.03 0.07 0.20 0.00 -0.02 0.01 -0.02 10 1 -0.44 0.66 0.02 0.33 -0.06 -0.32 0.14 -0.14 0.01 11 8 -0.12 -0.08 -0.01 0.00 -0.19 -0.10 -0.22 -0.05 0.12 12 1 -0.17 -0.26 0.13 0.09 -0.36 -0.08 -0.29 -0.06 0.19 7 8 9 A A A Frequencies -- 495.0630 565.7752 637.5516 Red. masses -- 1.1247 4.8976 3.0117 Frc consts -- 0.1624 0.9237 0.7213 IR Inten -- 124.4743 8.7751 25.8909 Raman Activ -- 1.7751 4.8325 1.8429 Depolar (P) -- 0.7463 0.3470 0.6617 Depolar (U) -- 0.8547 0.5153 0.7964 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 -0.02 0.01 0.06 0.14 -0.13 2 6 0.00 0.00 -0.02 -0.19 0.13 0.06 0.12 0.16 0.21 3 1 0.04 0.00 0.03 -0.01 -0.46 0.12 0.05 0.17 -0.16 4 1 0.02 -0.02 -0.02 0.34 0.14 -0.19 0.01 0.11 -0.11 5 1 0.00 0.05 -0.04 -0.30 0.23 0.05 -0.13 0.13 0.29 6 6 0.01 -0.01 -0.02 0.04 -0.21 0.12 0.02 0.02 0.07 7 1 0.04 -0.02 -0.02 -0.10 -0.22 0.06 -0.35 -0.34 -0.37 8 8 0.01 -0.01 0.01 0.27 -0.14 -0.11 0.00 -0.03 -0.04 9 8 0.00 0.02 0.02 0.02 -0.01 0.00 -0.11 -0.10 -0.09 10 1 -0.02 0.04 0.00 -0.08 0.08 0.01 0.02 -0.19 0.28 11 8 -0.06 -0.01 0.04 -0.15 0.22 -0.05 -0.03 -0.08 0.02 12 1 0.72 0.12 -0.67 -0.22 0.22 0.00 0.19 -0.33 -0.01 10 11 12 A A A Frequencies -- 827.7825 942.0574 979.8320 Red. masses -- 3.1712 1.7572 2.4617 Frc consts -- 1.2803 0.9188 1.3925 IR Inten -- 14.9147 19.7223 31.6339 Raman Activ -- 7.3431 7.7336 7.9484 Depolar (P) -- 0.0999 0.6738 0.7346 Depolar (U) -- 0.1816 0.8051 0.8470 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.22 -0.12 -0.04 0.06 0.10 0.11 -0.11 0.06 2 6 -0.08 -0.11 -0.11 0.00 0.08 0.05 0.17 0.00 -0.01 3 1 0.21 0.23 -0.04 -0.09 -0.38 0.17 0.07 0.38 -0.12 4 1 0.28 0.34 -0.08 0.21 0.14 -0.18 -0.38 -0.39 0.23 5 1 -0.01 -0.24 -0.08 0.45 0.26 -0.15 0.38 0.26 -0.17 6 6 -0.20 -0.12 0.12 -0.05 -0.07 -0.10 -0.14 -0.07 0.11 7 1 -0.15 0.23 0.46 0.32 0.30 0.36 -0.17 0.12 0.29 8 8 0.04 0.03 -0.02 0.02 0.02 0.02 0.02 0.02 -0.01 9 8 0.02 0.02 0.02 -0.04 -0.04 -0.10 -0.05 -0.01 -0.08 10 1 0.07 0.01 0.37 -0.03 -0.04 0.00 -0.01 -0.05 -0.03 11 8 0.02 -0.08 0.04 0.03 -0.04 0.02 -0.07 0.11 -0.05 12 1 -0.03 0.11 -0.03 0.10 -0.17 0.04 -0.02 -0.01 -0.02 13 14 15 A A A Frequencies -- 1070.1331 1114.0730 1143.9586 Red. masses -- 2.8426 2.8098 2.2465 Frc consts -- 1.9180 2.0548 1.7321 IR Inten -- 30.9166 34.7924 72.9052 Raman Activ -- 4.5196 1.9378 2.2788 Depolar (P) -- 0.7072 0.2951 0.6497 Depolar (U) -- 0.8285 0.4557 0.7876 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.21 0.20 0.00 0.12 0.04 -0.11 -0.09 2 6 -0.04 0.02 -0.18 -0.17 -0.09 0.13 -0.10 0.19 -0.05 3 1 0.09 0.00 0.27 0.03 0.35 -0.16 -0.18 0.11 -0.37 4 1 0.23 0.16 0.14 -0.03 0.00 0.51 -0.24 -0.18 0.21 5 1 -0.08 0.24 -0.23 -0.42 -0.11 0.22 -0.14 0.62 -0.18 6 6 0.05 0.08 0.15 0.05 -0.01 -0.15 -0.04 -0.03 -0.01 7 1 -0.38 -0.32 -0.35 0.28 0.10 0.03 0.19 0.00 0.08 8 8 -0.01 -0.02 -0.03 0.00 0.00 0.02 0.02 0.00 -0.01 9 8 -0.05 -0.02 -0.14 -0.06 0.02 -0.13 0.00 0.02 0.06 10 1 -0.09 -0.01 -0.26 0.02 -0.03 0.27 0.03 0.01 0.12 11 8 0.05 -0.08 0.06 0.01 0.02 -0.03 0.08 -0.12 0.07 12 1 -0.11 0.30 -0.03 -0.05 0.15 -0.06 -0.12 0.28 0.01 16 17 18 A A A Frequencies -- 1191.3987 1258.2596 1318.1494 Red. masses -- 1.1915 1.0888 1.3824 Frc consts -- 0.9965 1.0157 1.4152 IR Inten -- 41.4764 12.6130 40.1783 Raman Activ -- 2.4179 10.6467 6.5328 Depolar (P) -- 0.6314 0.7463 0.7486 Depolar (U) -- 0.7741 0.8547 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.02 0.04 0.01 0.01 0.02 -0.07 2 6 0.00 0.09 -0.03 0.01 0.00 0.03 0.04 -0.11 0.10 3 1 0.12 0.25 0.02 0.41 0.27 0.42 -0.01 0.03 -0.10 4 1 0.18 0.18 0.23 -0.23 -0.28 -0.42 0.26 0.30 0.18 5 1 -0.16 -0.29 0.16 -0.37 0.21 0.06 0.09 0.53 -0.15 6 6 -0.04 -0.03 -0.01 -0.02 -0.02 -0.03 0.03 0.01 -0.03 7 1 0.14 0.03 0.10 0.09 0.05 0.06 -0.24 0.18 0.03 8 8 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.02 9 8 -0.03 -0.02 0.03 0.02 -0.03 -0.01 -0.02 -0.01 0.04 10 1 -0.14 0.02 -0.71 -0.03 0.01 -0.15 -0.11 0.04 -0.45 11 8 0.01 0.00 0.01 0.01 -0.02 0.00 -0.02 0.00 -0.01 12 1 0.13 -0.28 0.08 -0.09 0.19 -0.03 -0.16 0.34 -0.09 19 20 21 A A A Frequencies -- 1343.2584 1395.6040 1437.9830 Red. masses -- 1.4524 1.2713 1.1959 Frc consts -- 1.5440 1.4589 1.4570 IR Inten -- 5.8987 2.7855 84.9024 Raman Activ -- 1.5419 4.8819 7.8698 Depolar (P) -- 0.7291 0.6055 0.6843 Depolar (U) -- 0.8433 0.7542 0.8126 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 2 6 -0.17 -0.01 0.06 0.06 -0.05 0.03 -0.03 -0.08 -0.03 3 1 0.25 0.32 0.12 -0.01 -0.02 0.00 0.06 0.18 0.02 4 1 -0.12 -0.12 -0.12 0.17 0.16 0.08 0.16 0.11 -0.02 5 1 0.75 -0.03 -0.21 -0.04 0.07 0.02 -0.26 0.51 -0.19 6 6 0.03 0.03 0.04 -0.07 -0.01 0.06 0.00 0.00 0.00 7 1 0.13 -0.22 -0.17 0.74 -0.54 -0.12 0.05 -0.06 -0.04 8 8 0.00 0.00 -0.01 -0.01 0.06 -0.04 0.00 0.01 0.00 9 8 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 10 1 -0.02 0.00 -0.15 0.00 0.01 0.03 0.05 -0.01 0.15 11 8 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.06 0.03 12 1 0.05 -0.10 0.02 -0.10 0.21 -0.06 0.26 -0.63 0.23 22 23 24 A A A Frequencies -- 1452.0208 1538.9696 1833.3781 Red. masses -- 1.4850 1.0843 10.7422 Frc consts -- 1.8447 1.5131 21.2740 IR Inten -- 9.3452 9.7835 116.6228 Raman Activ -- 2.8184 9.8532 6.5260 Depolar (P) -- 0.2821 0.7401 0.5353 Depolar (U) -- 0.4401 0.8507 0.6974 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.14 0.02 0.00 0.02 -0.08 0.01 0.02 0.00 2 6 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.02 -0.04 0.01 3 1 -0.29 -0.46 -0.27 0.34 -0.42 0.45 -0.03 -0.12 0.00 4 1 -0.42 -0.32 -0.15 -0.33 0.04 0.62 -0.07 0.00 0.02 5 1 -0.13 0.12 -0.06 0.00 0.05 -0.03 -0.02 0.05 -0.01 6 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.45 0.57 -0.11 7 1 0.14 -0.14 -0.05 0.00 0.00 0.00 0.31 0.03 -0.29 8 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.29 -0.40 0.10 9 8 -0.02 -0.03 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.09 0.00 -0.41 0.01 0.00 0.05 -0.01 0.00 -0.02 11 8 0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 0.07 -0.17 0.06 0.03 -0.07 0.03 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 2928.9058 3030.7890 3053.7492 Red. masses -- 1.0866 1.0593 1.0824 Frc consts -- 5.4919 5.7331 5.9473 IR Inten -- 109.8958 37.5952 25.4532 Raman Activ -- 125.6153 75.9342 114.4810 Depolar (P) -- 0.2949 0.2414 0.1471 Depolar (U) -- 0.4555 0.3889 0.2565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 0.05 0.01 0.01 -0.02 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 -0.07 3 1 0.00 0.00 0.01 0.60 -0.16 -0.53 -0.17 0.04 0.15 4 1 0.00 0.00 0.00 -0.29 0.38 -0.14 0.08 -0.11 0.04 5 1 0.01 0.00 0.01 0.07 0.08 0.24 0.26 0.32 0.87 6 6 0.02 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.25 -0.64 0.72 0.00 0.00 0.00 0.00 0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 28 29 30 A A A Frequencies -- 3083.7892 3693.2275 3775.8163 Red. masses -- 1.1073 1.0651 1.0668 Frc consts -- 6.2040 8.5597 8.9607 IR Inten -- 30.6546 48.9264 34.6826 Raman Activ -- 55.2784 42.9953 117.0357 Depolar (P) -- 0.7124 0.2124 0.3065 Depolar (U) -- 0.8320 0.3504 0.4692 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.01 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 1 -0.37 0.09 0.34 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.47 0.67 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.73 -0.06 11 8 0.00 0.00 0.00 0.04 0.02 0.04 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.57 -0.41 -0.71 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 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 -- 375.78644 596.83609 807.54193 X 0.99695 0.07679 -0.01405 Y -0.07722 0.99646 -0.03312 Z 0.01146 0.03410 0.99935 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23049 0.14512 0.10726 Rotational constants (GHZ): 4.80257 3.02385 2.23486 Zero-point vibrational energy 248215.3 (Joules/Mol) 59.32488 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.61 187.40 329.98 355.30 418.42 (Kelvin) 574.63 712.28 814.02 917.29 1190.99 1355.41 1409.76 1539.68 1602.90 1645.90 1714.15 1810.35 1896.52 1932.65 2007.96 2068.93 2089.13 2214.23 2637.82 4214.04 4360.62 4393.66 4436.88 5313.72 5432.55 Zero-point correction= 0.094540 (Hartree/Particle) Thermal correction to Energy= 0.101406 Thermal correction to Enthalpy= 0.102351 Thermal correction to Gibbs Free Energy= 0.063810 Sum of electronic and zero-point Energies= -343.462569 Sum of electronic and thermal Energies= -343.455702 Sum of electronic and thermal Enthalpies= -343.454758 Sum of electronic and thermal Free Energies= -343.493299 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.634 23.182 81.115 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.405 Rotational 0.889 2.981 26.696 Vibrational 61.856 17.221 15.014 Vibration 1 0.602 1.956 3.658 Vibration 2 0.612 1.923 2.942 Vibration 3 0.652 1.796 1.884 Vibration 4 0.661 1.768 1.752 Vibration 5 0.687 1.691 1.469 Vibration 6 0.765 1.471 0.965 Vibration 7 0.851 1.261 0.671 Vibration 8 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.446136D-29 -29.350533 -67.582100 Total V=0 0.136413D+15 14.134854 32.546705 Vib (Bot) 0.872151D-42 -42.059408 -96.845367 Vib (Bot) 1 0.228231D+01 0.358375 0.825189 Vib (Bot) 2 0.156512D+01 0.194549 0.447965 Vib (Bot) 3 0.859012D+00 -0.066001 -0.151973 Vib (Bot) 4 0.791479D+00 -0.101561 -0.233852 Vib (Bot) 5 0.657286D+00 -0.182246 -0.419636 Vib (Bot) 6 0.446473D+00 -0.350204 -0.806375 Vib (Bot) 7 0.333436D+00 -0.476987 -1.098304 Vib (Bot) 8 0.273160D+00 -0.563583 -1.297698 Vib (V=0) 0.266673D+02 1.425979 3.283438 Vib (V=0) 1 0.283644D+01 0.452773 1.042549 Vib (V=0) 2 0.214305D+01 0.331032 0.762230 Vib (V=0) 3 0.149393D+01 0.174331 0.401412 Vib (V=0) 4 0.143618D+01 0.157210 0.361989 Vib (V=0) 5 0.132585D+01 0.122494 0.282052 Vib (V=0) 6 0.117033D+01 0.068307 0.157283 Vib (V=0) 7 0.110098D+01 0.041780 0.096203 Vib (V=0) 8 0.106975D+01 0.029283 0.067426 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335775D+08 7.526048 17.329367 Rotational 0.152345D+06 5.182827 11.933900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038618 0.000002477 0.000008275 2 6 -0.000032276 -0.000016838 -0.000006794 3 1 -0.000010909 -0.000002839 -0.000003199 4 1 0.000002255 -0.000004176 -0.000019264 5 1 -0.000001448 0.000003139 -0.000003481 6 6 0.000008006 0.000018033 0.000001573 7 1 0.000000717 0.000006567 0.000000885 8 8 0.000013157 -0.000002508 -0.000005345 9 8 -0.000008540 -0.000001391 0.000018762 10 1 -0.000001731 0.000008678 0.000009428 11 8 0.000007908 -0.000008537 0.000000858 12 1 -0.000015757 -0.000002605 -0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038618 RMS 0.000011931 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000039( 1) 0.000002( 13) 0.000008( 25) 2 C -0.000032( 2) -0.000017( 14) -0.000007( 26) 3 H -0.000011( 3) -0.000003( 15) -0.000003( 27) 4 H 0.000002( 4) -0.000004( 16) -0.000019( 28) 5 H -0.000001( 5) 0.000003( 17) -0.000003( 29) 6 C 0.000008( 6) 0.000018( 18) 0.000002( 30) 7 H 0.000001( 7) 0.000007( 19) 0.000001( 31) 8 O 0.000013( 8) -0.000003( 20) -0.000005( 32) 9 O -0.000009( 9) -0.000001( 21) 0.000019( 33) 10 H -0.000002( 10) 0.000009( 22) 0.000009( 34) 11 O 0.000008( 11) -0.000009( 23) 0.000001( 35) 12 H -0.000016( 12) -0.000003( 24) -0.000002( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000038618 RMS 0.000011931 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 --- 0.00127 0.00172 0.00502 0.00931 0.01173 Eigenvalues --- 0.01542 0.03377 0.04322 0.05346 0.05584 Eigenvalues --- 0.06557 0.08638 0.09183 0.12447 0.13773 Eigenvalues --- 0.15629 0.20199 0.22194 0.25607 0.29076 Eigenvalues --- 0.40763 0.54603 0.65451 0.74244 0.78196 Eigenvalues --- 0.80430 0.85236 0.96697 1.06318 1.74518 Angle between quadratic step and forces= 78.47 degrees. Linear search not attempted -- first point. TrRot= -0.000054 -0.000159 -0.000084 0.000055 -0.000013 0.000055 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.19556 0.00004 0.00000 0.00049 0.00053 1.19609 Y1 -0.63120 0.00000 0.00000 -0.00014 -0.00017 -0.63136 Z1 -1.94841 0.00001 0.00000 0.00018 0.00011 -1.94830 X2 1.07283 -0.00003 0.00000 0.00011 0.00006 1.07289 Y2 -0.18838 -0.00002 0.00000 -0.00012 -0.00016 -0.18854 Z2 0.90171 -0.00001 0.00000 0.00009 0.00002 0.90172 X3 2.81054 -0.00001 0.00000 0.00009 0.00028 2.81081 Y3 -1.85690 0.00000 0.00000 -0.00069 -0.00054 -1.85744 Z3 -2.39723 0.00000 0.00000 0.00032 0.00027 -2.39696 X4 1.41405 0.00000 0.00000 0.00097 0.00082 1.41488 Y4 1.18779 0.00000 0.00000 -0.00038 -0.00038 1.18741 Z4 -2.92033 -0.00002 0.00000 -0.00019 -0.00025 -2.92058 X5 2.94171 0.00000 0.00000 -0.00004 -0.00016 2.94155 Y5 0.42282 0.00000 0.00000 0.00003 0.00019 0.42301 Z5 1.56951 0.00000 0.00000 0.00039 0.00035 1.56986 X6 -0.78225 0.00001 0.00000 -0.00001 -0.00030 -0.78255 Y6 1.94863 0.00002 0.00000 -0.00015 -0.00039 1.94823 Z6 1.54480 0.00000 0.00000 -0.00006 -0.00015 1.54465 X7 -2.07215 0.00000 0.00000 0.00089 0.00063 -2.07152 Y7 1.50712 0.00001 0.00000 0.00046 0.00007 1.50719 Z7 3.14461 0.00000 0.00000 0.00084 0.00073 3.14534 X8 -0.82272 0.00001 0.00000 -0.00095 -0.00145 -0.82417 Y8 3.95959 0.00000 0.00000 -0.00071 -0.00096 3.95864 Z8 0.45806 -0.00001 0.00000 -0.00104 -0.00114 0.45692 X9 -1.14010 -0.00001 0.00000 0.00011 0.00029 -1.13981 Y9 -1.83378 0.00000 0.00000 0.00043 0.00015 -1.83363 Z9 -2.57702 0.00002 0.00000 0.00038 0.00028 -2.57674 X10 -1.08711 0.00000 0.00000 -0.00126 -0.00100 -1.08811 Y10 -2.34842 0.00001 0.00000 0.00293 0.00265 -2.34577 Z10 -4.33185 0.00001 0.00000 -0.00038 -0.00048 -4.33233 X11 0.44923 0.00001 0.00000 0.00026 0.00044 0.44967 Y11 -2.42840 -0.00001 0.00000 -0.00025 -0.00036 -2.42877 Z11 2.21567 0.00000 0.00000 -0.00002 -0.00010 2.21557 X12 -0.81510 -0.00002 0.00000 -0.00044 -0.00015 -0.81526 Y12 -3.26604 0.00000 0.00000 0.00016 -0.00009 -3.26613 Z12 1.17305 0.00000 0.00000 0.00047 0.00037 1.17342 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 27 minutes 10.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 09:31:11 2010.