Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2564. 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; --------------------------- Biacetyl (CH3C(=O)C(=O)CH3) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89787 0.69432 -1.62144 C -0.71442 -0.01087 -0.3002 C 0.71437 0.01108 0.30031 C 0.89789 -0.69441 1.62138 H -0.23267 0.26097 -2.37682 H -0.61135 1.74814 -1.5305 H -1.93811 0.61123 -1.94061 O -1.60527 -0.58007 0.30071 O 1.60528 0.58002 -0.30073 H 1.93809 -0.61115 1.94066 H 0.61139 -1.74822 1.5302 H 0.23271 -0.26127 2.3769 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 -0.897871 0.694324 -1.621436 2 6 0 -0.714416 -0.010874 -0.300200 3 6 0 0.714366 0.011078 0.300313 4 6 0 0.897889 -0.694413 1.621385 5 1 0 -0.232670 0.260974 -2.376824 6 1 0 -0.611350 1.748136 -1.530497 7 1 0 -1.938113 0.611232 -1.940609 8 8 0 -1.605266 -0.580072 0.300708 9 8 0 1.605283 0.580022 -0.300734 10 1 0 1.938086 -0.611148 1.940661 11 1 0 0.611394 -1.748216 1.530204 12 1 0 0.232708 -0.261266 2.376900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508849 0.000000 3 C 2.599856 1.550005 0.000000 4 C 3.958438 2.599854 1.508849 0.000000 5 H 1.095854 2.149034 2.850682 4.263402 0.000000 6 H 1.095848 2.149039 2.850748 4.263591 1.752518 7 H 1.091274 2.139017 3.523856 4.736603 1.794854 8 O 2.412287 1.216014 2.393773 2.832498 3.124188 9 O 2.832507 2.393775 1.216013 2.412287 2.791060 10 H 4.736606 3.523854 2.139017 1.091274 4.910545 11 H 4.263416 2.850703 2.149034 1.095853 4.473718 12 H 4.263573 2.850720 2.149041 1.095849 4.804914 6 7 8 9 10 6 H 0.000000 7 H 1.794726 0.000000 8 O 3.124378 2.559979 0.000000 9 O 2.791106 3.904589 3.466291 0.000000 10 H 4.910680 5.619909 3.904581 2.559979 0.000000 11 H 4.804943 4.910553 2.791022 3.124234 1.794856 12 H 4.474135 4.910662 2.791122 3.124331 1.794724 11 12 11 H 0.000000 12 H 1.752518 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] 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 1.898545 0.559321 0.000055 2 6 0 0.692677 -0.347601 -0.000151 3 6 0 -0.692677 0.347604 -0.000087 4 6 0 -1.898541 -0.559323 0.000049 5 1 0 1.876844 1.216931 0.876396 6 1 0 1.876997 1.217145 -0.876122 7 1 0 2.809652 -0.041316 -0.000066 8 8 0 0.750458 -1.562242 0.000037 9 8 0 -0.750463 1.562243 0.000023 10 1 0 -2.809650 0.041310 -0.000037 11 1 0 -1.876841 -1.216997 0.876341 12 1 0 -1.876989 -1.217084 -0.876176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2595500 3.3532760 2.1004143 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.587730137130 1.056962579473 0.000103300312 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 3.587730137130 1.056962579473 0.000103300312 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 3.587730137130 1.056962579473 0.000103300312 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.587730137130 1.056962579473 0.000103300312 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.308970063552 -0.656871011833 -0.000285531649 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.308970063552 -0.656871011833 -0.000285531649 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.308970063552 -0.656871011833 -0.000285531649 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.308970063552 -0.656871011833 -0.000285531649 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.308969090033 0.656876245979 -0.000165252311 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.308969090033 0.656876245979 -0.000165252311 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.308969090033 0.656876245979 -0.000165252311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.308969090033 0.656876245979 -0.000165252311 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.587723070734 -1.056967574367 0.000092445972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.587723070734 -1.056967574367 0.000092445972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.587723070734 -1.056967574367 0.000092445972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.587723070734 -1.056967574367 0.000092445972 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.546721574683 2.299666347438 1.656147550368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.546721574683 2.299666347438 1.656147550368 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.547010744731 2.300070430698 -1.655631255079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.547010744731 2.300070430698 -1.655631255079 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.309472204553 -0.078075612634 -0.000124833027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.309472204553 -0.078075612634 -0.000124833027 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 1.418160591735 -2.952209370082 0.000069125338 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 24 SP 3 bf 68 - 71 1.418160591735 -2.952209370082 0.000069125338 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 25 SP 1 bf 72 - 75 1.418160591735 -2.952209370082 0.000069125338 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 1.418160591735 -2.952209370082 0.000069125338 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 27 S 6 bf 82 - 82 -1.418169736273 2.952211920804 0.000042828514 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 28 SP 3 bf 83 - 86 -1.418169736273 2.952211920804 0.000042828514 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 29 SP 1 bf 87 - 90 -1.418169736273 2.952211920804 0.000042828514 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 30 D 1 bf 91 - 96 -1.418169736273 2.952211920804 0.000042828514 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.309469770418 0.078064116788 -0.000069017179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.309469770418 0.078064116788 -0.000069017179 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.546714884731 -2.299790993976 1.656045209236 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.546714884731 -2.299790993976 1.656045209236 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.546994952011 -2.299956129594 -1.655733059088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.546994952011 -2.299956129594 -1.655733059088 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3649289689 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -306.476016161 A.U. after 13 cycles Convg = 0.4639D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 44.71 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16604 -19.16604 -10.29266 -10.29247 -10.19734 Alpha occ. eigenvalues -- -10.19733 -1.06965 -1.05420 -0.76305 -0.75334 Alpha occ. eigenvalues -- -0.63349 -0.51401 -0.49085 -0.46949 -0.46298 Alpha occ. eigenvalues -- -0.43244 -0.42339 -0.42223 -0.38993 -0.37680 Alpha occ. eigenvalues -- -0.36763 -0.31287 -0.24352 Alpha virt. eigenvalues -- -0.08601 0.03538 0.10573 0.12118 0.14008 Alpha virt. eigenvalues -- 0.15198 0.15640 0.18576 0.20295 0.24943 Alpha virt. eigenvalues -- 0.27093 0.32585 0.32877 0.51183 0.52386 Alpha virt. eigenvalues -- 0.54071 0.54254 0.60746 0.61400 0.62230 Alpha virt. eigenvalues -- 0.65123 0.68959 0.70619 0.71592 0.76915 Alpha virt. eigenvalues -- 0.81621 0.83589 0.85033 0.85614 0.88812 Alpha virt. eigenvalues -- 0.91834 0.93320 0.95512 0.97540 0.98393 Alpha virt. eigenvalues -- 1.03527 1.05890 1.12925 1.13481 1.21167 Alpha virt. eigenvalues -- 1.33760 1.38046 1.43399 1.45358 1.58903 Alpha virt. eigenvalues -- 1.62240 1.65381 1.70936 1.73581 1.79711 Alpha virt. eigenvalues -- 1.80046 1.86098 1.86685 1.91281 1.93997 Alpha virt. eigenvalues -- 2.01992 2.02099 2.09873 2.10994 2.18111 Alpha virt. eigenvalues -- 2.25732 2.27825 2.35518 2.36878 2.41132 Alpha virt. eigenvalues -- 2.53653 2.56132 2.58628 2.61075 2.90314 Alpha virt. eigenvalues -- 2.95794 3.03872 3.04794 3.89038 4.00940 Alpha virt. eigenvalues -- 4.13374 4.24266 4.42758 4.49969 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16604 -19.16604 -10.29266 -10.29247 -10.19734 1 1 C 1S 0.00003 -0.00001 0.00079 -0.00089 0.75743 2 2S 0.00015 -0.00003 -0.00028 -0.00005 0.03859 3 2PX 0.00003 0.00002 0.00003 -0.00007 -0.00017 4 2PY 0.00007 -0.00005 0.00009 -0.00017 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00228 0.00019 0.00565 -0.00187 -0.01476 7 3PX 0.00118 0.00013 -0.00236 0.00107 0.00148 8 3PY 0.00000 -0.00033 -0.00120 0.00016 0.00083 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 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57 4ZZ 0.00578 58 4XY 0.00996 59 4XZ 0.00100 60 4YZ 0.00991 61 5 H 1S 0.51720 62 2S 0.29526 63 6 H 1S 0.51721 64 2S 0.29528 65 7 H 1S 0.52223 66 2S 0.29955 67 8 O 1S 1.99249 68 2S 0.91300 69 2PX 1.15093 70 2PY 0.93858 71 2PZ 0.76831 72 3S 1.03659 73 3PX 0.67522 74 3PY 0.43012 75 3PZ 0.51469 76 4XX -0.01498 77 4YY 0.00022 78 4ZZ -0.00777 79 4XY 0.00706 80 4XZ 0.00009 81 4YZ 0.01094 82 9 O 1S 1.99249 83 2S 0.91300 84 2PX 1.15093 85 2PY 0.93858 86 2PZ 0.76831 87 3S 1.03659 88 3PX 0.67522 89 3PY 0.43012 90 3PZ 0.51469 91 4XX -0.01498 92 4YY 0.00022 93 4ZZ -0.00777 94 4XY 0.00706 95 4XZ 0.00009 96 4YZ 0.01094 97 10 H 1S 0.52223 98 2S 0.29955 99 11 H 1S 0.51720 100 2S 0.29527 101 12 H 1S 0.51721 102 2S 0.29527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316849 0.301944 -0.105096 0.009521 0.354885 0.354856 2 C 0.301944 4.753424 0.237413 -0.105096 -0.018491 -0.018482 3 C -0.105096 0.237413 4.753422 0.301944 0.001934 0.001933 4 C 0.009521 -0.105096 0.301944 5.316849 -0.000070 -0.000069 5 H 0.354885 -0.018491 0.001934 -0.000070 0.517957 -0.023692 6 H 0.354856 -0.018482 0.001933 -0.000069 -0.023692 0.518006 7 H 0.352098 -0.023117 0.005372 -0.000101 -0.022508 -0.022522 8 O -0.076517 0.554462 -0.076109 0.014295 0.001287 0.001291 9 O 0.014295 -0.076109 0.554464 -0.076518 0.001182 0.001184 10 H -0.000101 0.005372 -0.023117 0.352098 -0.000004 -0.000004 11 H -0.000070 0.001933 -0.018487 0.354876 -0.000017 -0.000001 12 H -0.000069 0.001935 -0.018486 0.354864 -0.000001 -0.000017 7 8 9 10 11 12 1 C 0.352098 -0.076517 0.014295 -0.000101 -0.000070 -0.000069 2 C -0.023117 0.554462 -0.076109 0.005372 0.001933 0.001935 3 C 0.005372 -0.076109 0.554464 -0.023117 -0.018487 -0.018486 4 C -0.000101 0.014295 -0.076518 0.352098 0.354876 0.354864 5 H -0.022508 0.001287 0.001182 -0.000004 -0.000017 -0.000001 6 H -0.022522 0.001291 0.001184 -0.000004 -0.000001 -0.000017 7 H 0.528653 0.003604 0.000302 0.000001 -0.000004 -0.000004 8 O 0.003604 7.988215 0.002297 0.000302 0.001184 0.001183 9 O 0.000302 0.002297 7.988214 0.003604 0.001288 0.001290 10 H 0.000001 0.000302 0.003604 0.528654 -0.022507 -0.022523 11 H -0.000004 0.001184 0.001288 -0.022507 0.517963 -0.023692 12 H -0.000004 0.001183 0.001290 -0.022523 -0.023692 0.518000 Mulliken atomic charges: 1 1 C -0.522595 2 C 0.384813 3 C 0.384812 4 C -0.522595 5 H 0.187535 6 H 0.187517 7 H 0.178224 8 O -0.415494 9 O -0.415494 10 H 0.178224 11 H 0.187533 12 H 0.187519 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030682 2 C 0.384813 3 C 0.384812 4 C 0.030681 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.415494 9 O -0.415494 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.135895 2 C 0.632188 3 C 0.632192 4 C -0.135895 5 H 0.039773 6 H 0.039759 7 H 0.009711 8 O -0.585537 9 O -0.585539 10 H 0.009711 11 H 0.039775 12 H 0.039757 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046652 2 C 0.632188 3 C 0.632192 4 C -0.046652 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.585537 9 O -0.585539 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 583.9666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8009 YY= -42.5248 ZZ= -33.1332 XY= 4.7508 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0188 YY= -6.7052 ZZ= 2.6864 XY= 4.7508 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0008 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0017 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.0348 YYYY= -261.9354 ZZZZ= -41.7976 XXXY= -7.9395 XXXZ= 0.0003 YYYX= 5.8654 YYYZ= -0.0002 ZZZX= 0.0005 ZZZY= 0.0001 XXYY= -118.1975 XXZZ= -80.3925 YYZZ= -43.2621 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.2299 N-N= 2.253649289689D+02 E-N=-1.166523385569D+03 KE= 3.036929208865D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16604 29.02620 2 (A)--O -19.16604 29.02751 3 (A)--O -10.29266 15.88291 4 (A)--O -10.29247 15.88738 5 (A)--O -10.19734 15.88100 6 (A)--O -10.19733 15.88004 7 (A)--O -1.06965 2.60181 8 (A)--O -1.05420 2.73732 9 (A)--O -0.76305 1.64108 10 (A)--O -0.75334 1.38536 11 (A)--O -0.63349 1.60930 12 (A)--O -0.51401 1.86674 13 (A)--O -0.49085 1.62192 14 (A)--O -0.46949 1.15286 15 (A)--O -0.46298 2.02636 16 (A)--O -0.43244 1.07457 17 (A)--O -0.42339 2.03555 18 (A)--O -0.42223 1.08867 19 (A)--O -0.38993 1.32662 20 (A)--O -0.37680 1.51020 21 (A)--O -0.36763 1.89661 22 (A)--O -0.31287 2.32965 23 (A)--O -0.24352 2.35682 24 (A)--V -0.08601 1.98516 25 (A)--V 0.03538 1.91777 26 (A)--V 0.10573 0.99925 27 (A)--V 0.12118 1.07849 28 (A)--V 0.14008 1.04938 29 (A)--V 0.15198 0.89843 30 (A)--V 0.15640 0.98386 31 (A)--V 0.18576 1.15911 32 (A)--V 0.20295 2.01292 33 (A)--V 0.24943 1.64944 34 (A)--V 0.27093 1.95165 35 (A)--V 0.32585 2.30732 36 (A)--V 0.32877 1.67583 37 (A)--V 0.51183 1.92800 38 (A)--V 0.52386 2.24908 39 (A)--V 0.54071 2.08577 40 (A)--V 0.54254 1.77610 41 (A)--V 0.60746 1.94899 42 (A)--V 0.61400 1.88636 43 (A)--V 0.62230 2.56220 44 (A)--V 0.65123 3.01417 45 (A)--V 0.68959 3.27475 46 (A)--V 0.70619 2.06476 47 (A)--V 0.71592 2.09986 48 (A)--V 0.76915 2.37610 49 (A)--V 0.81621 2.63064 50 (A)--V 0.83589 2.70754 51 (A)--V 0.85033 2.45392 52 (A)--V 0.85614 2.48498 53 (A)--V 0.88812 2.50599 54 (A)--V 0.91834 2.68115 55 (A)--V 0.93320 2.62683 56 (A)--V 0.95512 2.72151 57 (A)--V 0.97540 2.18481 58 (A)--V 0.98393 3.51234 59 (A)--V 1.03527 3.21031 60 (A)--V 1.05890 2.59337 61 (A)--V 1.12925 3.15107 62 (A)--V 1.13481 2.64141 63 (A)--V 1.21167 2.62289 64 (A)--V 1.33760 2.49466 65 (A)--V 1.38046 2.56721 66 (A)--V 1.43399 2.67288 67 (A)--V 1.45358 2.64232 68 (A)--V 1.58903 3.04949 69 (A)--V 1.62240 2.94852 70 (A)--V 1.65381 2.89148 71 (A)--V 1.70936 2.79553 72 (A)--V 1.73581 3.19334 73 (A)--V 1.79711 3.15552 74 (A)--V 1.80046 2.87600 75 (A)--V 1.86098 3.10042 76 (A)--V 1.86685 3.12751 77 (A)--V 1.91281 3.18249 78 (A)--V 1.93997 3.12923 79 (A)--V 2.01992 3.36429 80 (A)--V 2.02099 3.25300 81 (A)--V 2.09873 3.40049 82 (A)--V 2.10994 3.92089 83 (A)--V 2.18111 3.60622 84 (A)--V 2.25732 3.65264 85 (A)--V 2.27825 3.65766 86 (A)--V 2.35518 3.94856 87 (A)--V 2.36878 3.68597 88 (A)--V 2.41132 4.28371 89 (A)--V 2.53653 4.21282 90 (A)--V 2.56132 3.81143 91 (A)--V 2.58628 4.29543 92 (A)--V 2.61075 3.88727 93 (A)--V 2.90314 4.84068 94 (A)--V 2.95794 5.10152 95 (A)--V 3.03872 4.73116 96 (A)--V 3.04794 4.94324 97 (A)--V 3.89038 10.15801 98 (A)--V 4.00940 10.47622 99 (A)--V 4.13374 10.52462 100 (A)--V 4.24266 10.58817 101 (A)--V 4.42758 10.95652 102 (A)--V 4.49969 10.36363 Total kinetic energy from orbitals= 3.036929208865D+02 Exact polarizability: 49.684 1.714 53.014 0.000 0.000 31.446 Approx polarizability: 57.184 -1.271 95.630 0.000 -0.001 45.327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009693 -0.000010913 0.000075208 2 6 0.000173337 0.000010030 -0.000010387 3 6 -0.000167078 -0.000040275 -0.000004935 4 6 -0.000018162 0.000045190 -0.000055722 5 1 -0.000012136 0.000001936 -0.000023155 6 1 -0.000001929 0.000017891 -0.000016157 7 1 -0.000009553 -0.000006908 -0.000016817 8 8 -0.000042581 -0.000006554 0.000019203 9 8 0.000040013 0.000021312 -0.000012504 10 1 0.000014706 -0.000013591 0.000005107 11 1 0.000015434 -0.000014427 0.000018135 12 1 -0.000001744 -0.000003690 0.000022023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173337 RMS 0.000046844 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000010( 1) -0.000011( 13) 0.000075( 25) 2 C 0.000173( 2) 0.000010( 14) -0.000010( 26) 3 C -0.000167( 3) -0.000040( 15) -0.000005( 27) 4 C -0.000018( 4) 0.000045( 16) -0.000056( 28) 5 H -0.000012( 5) 0.000002( 17) -0.000023( 29) 6 H -0.000002( 6) 0.000018( 18) -0.000016( 30) 7 H -0.000010( 7) -0.000007( 19) -0.000017( 31) 8 O -0.000043( 8) -0.000007( 20) 0.000019( 32) 9 O 0.000040( 9) 0.000021( 21) -0.000013( 33) 10 H 0.000015( 10) -0.000014( 22) 0.000005( 34) 11 H 0.000015( 11) -0.000014( 23) 0.000018( 35) 12 H -0.000002( 12) -0.000004( 24) 0.000022( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000173337 RMS 0.000046844 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3649289689 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 225.3649289689 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) = -306.476104856 A.U. after 9 cycles Convg = 0.3876D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16785 -19.16424 -10.29431 -10.29082 -10.20242 Alpha occ. eigenvalues -- -10.19227 -1.06987 -1.05399 -0.76447 -0.75199 Alpha occ. eigenvalues -- -0.63350 -0.51425 -0.49071 -0.46986 -0.46320 Alpha occ. eigenvalues -- -0.43223 -0.42333 -0.42269 -0.38922 -0.37739 Alpha occ. eigenvalues -- -0.36690 -0.31292 -0.24347 Alpha virt. eigenvalues -- -0.08604 0.03539 0.10384 0.12274 0.13809 Alpha virt. eigenvalues -- 0.15129 0.15840 0.18647 0.20283 0.24964 Alpha virt. eigenvalues -- 0.27090 0.32587 0.32888 0.51145 0.52378 Alpha virt. eigenvalues -- 0.54060 0.54273 0.60718 0.61407 0.62264 Alpha virt. eigenvalues -- 0.65119 0.68972 0.70628 0.71580 0.76930 Alpha virt. eigenvalues -- 0.81609 0.83481 0.85023 0.85720 0.88763 Alpha virt. eigenvalues -- 0.91752 0.93423 0.95550 0.97548 0.98387 Alpha virt. eigenvalues -- 1.03535 1.05893 1.12922 1.13483 1.21170 Alpha virt. eigenvalues -- 1.33754 1.38039 1.43410 1.45358 1.58899 Alpha virt. eigenvalues -- 1.62234 1.65391 1.70934 1.73573 1.79717 Alpha virt. eigenvalues -- 1.80040 1.86092 1.86690 1.91266 1.94017 Alpha virt. eigenvalues -- 2.01994 2.02091 2.09878 2.10982 2.18109 Alpha virt. eigenvalues -- 2.25741 2.27814 2.35515 2.36891 2.41133 Alpha virt. eigenvalues -- 2.53657 2.56126 2.58630 2.61081 2.90308 Alpha virt. eigenvalues -- 2.95796 3.03869 3.04799 3.89035 4.00941 Alpha virt. eigenvalues -- 4.13360 4.24278 4.42752 4.49978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.324967 0.296034 -0.104791 0.009523 0.354700 0.354671 2 C 0.296034 4.758826 0.237255 -0.105346 -0.018049 -0.018040 3 C -0.104791 0.237255 4.748731 0.307392 0.001971 0.001970 4 C 0.009523 -0.105346 0.307392 5.309422 -0.000064 -0.000064 5 H 0.354700 -0.018049 0.001971 -0.000064 0.519090 -0.023658 6 H 0.354671 -0.018040 0.001970 -0.000064 -0.023658 0.519140 7 H 0.349673 -0.023112 0.005415 -0.000101 -0.023100 -0.023115 8 O -0.076896 0.554674 -0.075445 0.013665 0.001282 0.001285 9 O 0.014927 -0.076787 0.554238 -0.076165 0.001257 0.001258 10 H -0.000101 0.005328 -0.023092 0.354269 -0.000004 -0.000004 11 H -0.000075 0.001899 -0.018927 0.355048 -0.000017 -0.000001 12 H -0.000075 0.001901 -0.018925 0.355036 -0.000001 -0.000017 7 8 9 10 11 12 1 C 0.349673 -0.076896 0.014927 -0.000101 -0.000075 -0.000075 2 C -0.023112 0.554674 -0.076787 0.005328 0.001899 0.001901 3 C 0.005415 -0.075445 0.554238 -0.023092 -0.018927 -0.018925 4 C -0.000101 0.013665 -0.076165 0.354269 0.355048 0.355036 5 H -0.023100 0.001282 0.001257 -0.000004 -0.000017 -0.000001 6 H -0.023115 0.001285 0.001258 -0.000004 -0.000001 -0.000017 7 H 0.540548 0.003864 0.000309 0.000001 -0.000004 -0.000004 8 O 0.003864 7.988922 0.002296 0.000295 0.001112 0.001111 9 O 0.000309 0.002296 7.987520 0.003357 0.001294 0.001296 10 H 0.000001 0.000295 0.003357 0.517060 -0.021918 -0.021934 11 H -0.000004 0.001112 0.001294 -0.021918 0.516822 -0.023727 12 H -0.000004 0.001111 0.001296 -0.021934 -0.023727 0.516858 Mulliken atomic charges: 1 1 C -0.522557 2 C 0.385419 3 C 0.384208 4 C -0.522616 5 H 0.186594 6 H 0.186574 7 H 0.169627 8 O -0.416165 9 O -0.414799 10 H 0.186742 11 H 0.188493 12 H 0.188481 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020238 2 C 0.385419 3 C 0.384208 4 C 0.041100 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.416165 9 O -0.414799 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.134043 2 C 0.632664 3 C 0.631871 4 C -0.137985 5 H 0.038037 6 H 0.038024 7 H 0.002212 8 O -0.587312 9 O -0.583824 10 H 0.017180 11 H 0.041596 12 H 0.041579 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055770 2 C 0.632664 3 C 0.631871 4 C -0.037630 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.587312 9 O -0.583824 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 583.9678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2386 Y= -0.0082 Z= -0.0003 Tot= 0.2388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8027 YY= -42.5246 ZZ= -33.1333 XY= 4.7511 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0175 YY= -6.7044 ZZ= 2.6869 XY= 4.7511 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1528 YYY= -0.0305 ZZZ= 0.0008 XYY= -0.2803 XXY= -0.1197 XXZ= -0.0017 XZZ= -0.1245 YZZ= -0.0265 YYZ= -0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.0695 YYYY= -261.9348 ZZZZ= -41.7977 XXXY= -7.9376 XXXZ= 0.0004 YYYX= 5.8653 YYYZ= -0.0002 ZZZX= 0.0005 ZZZY= 0.0001 XXYY= -118.1989 XXZZ= -80.3933 YYZZ= -43.2620 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.2303 N-N= 2.253649289689D+02 E-N=-1.166523283761D+03 KE= 3.036929521068D+02 Exact polarizability: 49.689 1.716 53.017 0.000 0.000 31.444 Approx polarizability: 57.199 -1.270 95.640 0.000 -0.001 45.327 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434533 0.000322393 -0.000024727 2 6 -0.001653950 -0.000169366 0.000033760 3 6 -0.001446998 -0.000423182 0.000000559 4 6 0.000558674 0.000382546 -0.000015477 5 1 -0.000095599 -0.000007909 -0.000006188 6 1 -0.000103914 0.000003217 0.000005256 7 1 0.000156054 -0.000129225 0.000011919 8 8 0.001184517 0.000045962 -0.000012868 9 8 0.001155917 0.000140156 -0.000003432 10 1 0.000095525 -0.000115956 0.000012242 11 1 -0.000148048 -0.000019847 0.000023166 12 1 -0.000136712 -0.000028787 -0.000024211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653950 RMS 0.000490986 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3649289689 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 225.3649289689 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) = -306.476104882 A.U. after 9 cycles Convg = 0.3838D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16785 -19.16424 -10.29431 -10.29082 -10.20242 Alpha occ. eigenvalues -- -10.19227 -1.06987 -1.05399 -0.76447 -0.75199 Alpha occ. eigenvalues -- -0.63350 -0.51425 -0.49071 -0.46986 -0.46320 Alpha occ. eigenvalues -- -0.43223 -0.42333 -0.42269 -0.38922 -0.37739 Alpha occ. eigenvalues -- -0.36690 -0.31292 -0.24347 Alpha virt. eigenvalues -- -0.08604 0.03539 0.10384 0.12274 0.13809 Alpha virt. eigenvalues -- 0.15129 0.15840 0.18647 0.20283 0.24964 Alpha virt. eigenvalues -- 0.27090 0.32587 0.32888 0.51145 0.52378 Alpha virt. eigenvalues -- 0.54060 0.54273 0.60718 0.61407 0.62264 Alpha virt. eigenvalues -- 0.65119 0.68972 0.70628 0.71580 0.76930 Alpha virt. eigenvalues -- 0.81609 0.83481 0.85023 0.85720 0.88763 Alpha virt. eigenvalues -- 0.91752 0.93423 0.95550 0.97548 0.98387 Alpha virt. eigenvalues -- 1.03535 1.05893 1.12922 1.13483 1.21170 Alpha virt. eigenvalues -- 1.33754 1.38039 1.43410 1.45358 1.58899 Alpha virt. eigenvalues -- 1.62234 1.65391 1.70934 1.73573 1.79717 Alpha virt. eigenvalues -- 1.80040 1.86092 1.86690 1.91266 1.94017 Alpha virt. eigenvalues -- 2.01994 2.02091 2.09878 2.10982 2.18109 Alpha virt. eigenvalues -- 2.25741 2.27814 2.35515 2.36891 2.41133 Alpha virt. eigenvalues -- 2.53657 2.56126 2.58630 2.61081 2.90308 Alpha virt. eigenvalues -- 2.95796 3.03869 3.04799 3.89035 4.00941 Alpha virt. eigenvalues -- 4.13360 4.24278 4.42752 4.49978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309422 0.307392 -0.105346 0.009523 0.355057 0.355028 2 C 0.307392 4.748733 0.237255 -0.104791 -0.018931 -0.018921 3 C -0.105346 0.237255 4.758824 0.296034 0.001900 0.001899 4 C 0.009523 -0.104791 0.296034 5.324967 -0.000075 -0.000075 5 H 0.355057 -0.018931 0.001900 -0.000075 0.516816 -0.023727 6 H 0.355028 -0.018921 0.001899 -0.000075 -0.023727 0.516863 7 H 0.354270 -0.023092 0.005327 -0.000101 -0.021919 -0.021934 8 O -0.076165 0.554237 -0.076787 0.014927 0.001293 0.001297 9 O 0.013665 -0.075445 0.554675 -0.076896 0.001111 0.001112 10 H -0.000101 0.005415 -0.023112 0.349673 -0.000004 -0.000004 11 H -0.000064 0.001969 -0.018045 0.354692 -0.000017 -0.000001 12 H -0.000064 0.001971 -0.018044 0.354680 -0.000001 -0.000017 7 8 9 10 11 12 1 C 0.354270 -0.076165 0.013665 -0.000101 -0.000064 -0.000064 2 C -0.023092 0.554237 -0.075445 0.005415 0.001969 0.001971 3 C 0.005327 -0.076787 0.554675 -0.023112 -0.018045 -0.018044 4 C -0.000101 0.014927 -0.076896 0.349673 0.354692 0.354680 5 H -0.021919 0.001293 0.001111 -0.000004 -0.000017 -0.000001 6 H -0.021934 0.001297 0.001112 -0.000004 -0.000001 -0.000017 7 H 0.517060 0.003357 0.000295 0.000001 -0.000004 -0.000004 8 O 0.003357 7.987522 0.002296 0.000309 0.001258 0.001257 9 O 0.000295 0.002296 7.988920 0.003864 0.001283 0.001284 10 H 0.000001 0.000309 0.003864 0.540549 -0.023100 -0.023116 11 H -0.000004 0.001258 0.001283 -0.023100 0.519096 -0.023658 12 H -0.000004 0.001257 0.001284 -0.023116 -0.023658 0.519134 Mulliken atomic charges: 1 1 C -0.522616 2 C 0.384209 3 C 0.385418 4 C -0.522557 5 H 0.188496 6 H 0.188479 7 H 0.186742 8 O -0.414800 9 O -0.416165 10 H 0.169626 11 H 0.186591 12 H 0.186577 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041101 2 C 0.384209 3 C 0.385418 4 C 0.020237 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.414800 9 O -0.416165 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.137985 2 C 0.631868 3 C 0.632668 4 C -0.134043 5 H 0.041594 6 H 0.041581 7 H 0.017180 8 O -0.583823 9 O -0.587313 10 H 0.002212 11 H 0.038040 12 H 0.038021 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037629 2 C 0.631868 3 C 0.632668 4 C -0.055771 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.583823 9 O -0.587313 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 583.9678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2387 Y= 0.0082 Z= -0.0003 Tot= 0.2388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8027 YY= -42.5246 ZZ= -33.1333 XY= 4.7511 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0175 YY= -6.7044 ZZ= 2.6869 XY= 4.7511 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1529 YYY= 0.0305 ZZZ= 0.0008 XYY= 0.2803 XXY= 0.1197 XXZ= -0.0017 XZZ= 0.1245 YZZ= 0.0266 YYZ= -0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.0695 YYYY= -261.9348 ZZZZ= -41.7977 XXXY= -7.9376 XXXZ= 0.0003 YYYX= 5.8653 YYYZ= -0.0003 ZZZX= 0.0005 ZZZY= 0.0001 XXYY= -118.1989 XXZZ= -80.3933 YYZZ= -43.2620 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.2303 N-N= 2.253649289689D+02 E-N=-1.166523283851D+03 KE= 3.036929520872D+02 Exact polarizability: 49.689 1.716 53.017 0.000 0.000 31.444 Approx polarizability: 57.199 -1.270 95.640 0.000 -0.001 45.327 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558862 -0.000382354 -0.000025215 2 6 0.001446660 0.000421269 0.000034156 3 6 0.001653623 0.000167445 0.000000338 4 6 -0.000434713 -0.000322208 -0.000015221 5 1 0.000146487 0.000018822 0.000023280 6 1 0.000138321 0.000029908 -0.000024093 7 1 -0.000095445 0.000115927 0.000011920 8 8 -0.001155530 -0.000138496 -0.000012959 9 8 -0.001184125 -0.000044297 -0.000003358 10 1 -0.000155978 0.000129197 0.000012243 11 1 0.000094081 0.000006876 -0.000006267 12 1 0.000105480 -0.000002089 0.000005176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653623 RMS 0.000490798 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3649289689 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 225.3649289689 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) = -306.476110818 A.U. after 10 cycles Convg = 0.3043D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16707 -19.16502 -10.29332 -10.29180 -10.19864 Alpha occ. eigenvalues -- -10.19604 -1.06976 -1.05410 -0.76313 -0.75328 Alpha occ. eigenvalues -- -0.63349 -0.51404 -0.49089 -0.46952 -0.46299 Alpha occ. eigenvalues -- -0.43248 -0.42339 -0.42220 -0.38991 -0.37679 Alpha occ. eigenvalues -- -0.36760 -0.31288 -0.24350 Alpha virt. eigenvalues -- -0.08601 0.03537 0.10531 0.12148 0.14013 Alpha virt. eigenvalues -- 0.15176 0.15643 0.18599 0.20292 0.24945 Alpha virt. eigenvalues -- 0.27092 0.32579 0.32885 0.51183 0.52384 Alpha virt. eigenvalues -- 0.54067 0.54253 0.60744 0.61400 0.62234 Alpha virt. eigenvalues -- 0.65121 0.68962 0.70619 0.71590 0.76916 Alpha virt. eigenvalues -- 0.81599 0.83563 0.85049 0.85640 0.88815 Alpha virt. eigenvalues -- 0.91833 0.93303 0.95532 0.97541 0.98382 Alpha virt. eigenvalues -- 1.03538 1.05883 1.12926 1.13485 1.21170 Alpha virt. eigenvalues -- 1.33759 1.38046 1.43399 1.45358 1.58903 Alpha virt. eigenvalues -- 1.62235 1.65385 1.70934 1.73580 1.79711 Alpha virt. eigenvalues -- 1.80047 1.86097 1.86685 1.91281 1.93996 Alpha virt. eigenvalues -- 2.01992 2.02099 2.09872 2.10993 2.18110 Alpha virt. eigenvalues -- 2.25732 2.27824 2.35517 2.36878 2.41133 Alpha virt. eigenvalues -- 2.53653 2.56129 2.58628 2.61078 2.90306 Alpha virt. eigenvalues -- 2.95800 3.03872 3.04795 3.89036 4.00940 Alpha virt. eigenvalues -- 4.13374 4.24265 4.42759 4.49969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322980 0.298634 -0.107084 0.009521 0.353953 0.353923 2 C 0.298634 4.751761 0.237408 -0.103150 -0.018650 -0.018640 3 C -0.107084 0.237408 4.755361 0.305148 0.002167 0.002166 4 C 0.009521 -0.103150 0.305148 5.311008 -0.000070 -0.000070 5 H 0.353953 -0.018650 0.002167 -0.000070 0.525155 -0.024689 6 H 0.353923 -0.018640 0.002166 -0.000070 -0.024689 0.525207 7 H 0.352684 -0.022477 0.005291 -0.000099 -0.022438 -0.022453 8 O -0.076363 0.556249 -0.075979 0.014062 0.001265 0.001269 9 O 0.014530 -0.076239 0.552557 -0.076663 0.001198 0.001200 10 H -0.000104 0.005453 -0.023758 0.351471 -0.000004 -0.000004 11 H -0.000069 0.001704 -0.018324 0.355734 -0.000017 -0.000001 12 H -0.000069 0.001706 -0.018323 0.355722 -0.000001 -0.000017 7 8 9 10 11 12 1 C 0.352684 -0.076363 0.014530 -0.000104 -0.000069 -0.000069 2 C -0.022477 0.556249 -0.076239 0.005453 0.001704 0.001706 3 C 0.005291 -0.075979 0.552557 -0.023758 -0.018324 -0.018323 4 C -0.000099 0.014062 -0.076663 0.351471 0.355734 0.355722 5 H -0.022438 0.001265 0.001198 -0.000004 -0.000017 -0.000001 6 H -0.022453 0.001269 0.001200 -0.000004 -0.000001 -0.000017 7 H 0.523026 0.003716 0.000305 0.000001 -0.000004 -0.000004 8 O 0.003716 7.977511 0.002297 0.000299 0.001168 0.001167 9 O 0.000305 0.002297 7.999014 0.003489 0.001310 0.001312 10 H 0.000001 0.000299 0.003489 0.534327 -0.022574 -0.022590 11 H -0.000004 0.001168 0.001310 -0.022574 0.510865 -0.022712 12 H -0.000004 0.001167 0.001312 -0.022590 -0.022712 0.510900 Mulliken atomic charges: 1 1 C -0.522536 2 C 0.386241 3 C 0.383368 4 C -0.522614 5 H 0.182130 6 H 0.182109 7 H 0.182453 8 O -0.406660 9 O -0.424309 10 H 0.173992 11 H 0.192919 12 H 0.192907 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024156 2 C 0.386241 3 C 0.383368 4 C 0.037204 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.406660 9 O -0.424309 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.132635 2 C 0.625928 3 C 0.638601 4 C -0.139313 5 H 0.034639 6 H 0.034624 7 H 0.012538 8 O -0.572984 9 O -0.598178 10 H 0.006929 11 H 0.044933 12 H 0.044916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050834 2 C 0.625928 3 C 0.638601 4 C -0.042533 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.572984 9 O -0.598178 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 583.9672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0082 Y= -0.2546 Z= -0.0003 Tot= 0.2548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8010 YY= -42.5253 ZZ= -33.1335 XY= 4.7505 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0189 YY= -6.7053 ZZ= 2.6864 XY= 4.7505 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0093 YYY= -0.9304 ZZZ= 0.0008 XYY= -0.0901 XXY= -0.6410 XXZ= -0.0017 XZZ= -0.1058 YZZ= -0.1843 YYZ= -0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.0389 YYYY= -261.9389 ZZZZ= -41.7988 XXXY= -7.9410 XXXZ= 0.0003 YYYX= 5.8638 YYYZ= -0.0002 ZZZX= 0.0005 ZZZY= 0.0001 XXYY= -118.1997 XXZZ= -80.3936 YYZZ= -43.2631 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= 0.2292 N-N= 2.253649289689D+02 E-N=-1.166523296979D+03 KE= 3.036928945801D+02 Exact polarizability: 49.681 1.716 53.015 0.000 0.000 31.445 Approx polarizability: 57.188 -1.270 95.633 0.000 -0.001 45.328 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346987 0.000269190 -0.000024804 2 6 -0.000450216 -0.001533083 0.000033933 3 6 -0.000225686 -0.001826413 0.000000466 4 6 0.000472860 0.000355936 -0.000015438 5 1 0.000029855 -0.000097804 0.000141057 6 1 0.000021596 -0.000086578 -0.000142026 7 1 -0.000050039 -0.000033942 0.000011950 8 8 0.000002597 0.001548662 -0.000013022 9 8 -0.000028897 0.001683591 -0.000003329 10 1 -0.000085799 -0.000024745 0.000012220 11 1 -0.000022314 -0.000122968 -0.000121430 12 1 -0.000010943 -0.000131845 0.000120421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826413 RMS 0.000573768 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3649289689 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 225.3649289689 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) = -306.476110822 A.U. after 10 cycles Convg = 0.3043D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 44.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16707 -19.16502 -10.29332 -10.29180 -10.19864 Alpha occ. eigenvalues -- -10.19604 -1.06976 -1.05410 -0.76313 -0.75328 Alpha occ. eigenvalues -- -0.63349 -0.51404 -0.49089 -0.46952 -0.46299 Alpha occ. eigenvalues -- -0.43248 -0.42339 -0.42220 -0.38991 -0.37679 Alpha occ. eigenvalues -- -0.36760 -0.31288 -0.24350 Alpha virt. eigenvalues -- -0.08601 0.03537 0.10531 0.12148 0.14013 Alpha virt. eigenvalues -- 0.15176 0.15643 0.18599 0.20292 0.24945 Alpha virt. eigenvalues -- 0.27092 0.32579 0.32885 0.51183 0.52384 Alpha virt. eigenvalues -- 0.54067 0.54253 0.60744 0.61400 0.62234 Alpha virt. eigenvalues -- 0.65121 0.68962 0.70619 0.71590 0.76916 Alpha virt. eigenvalues -- 0.81599 0.83563 0.85049 0.85640 0.88815 Alpha virt. eigenvalues -- 0.91833 0.93303 0.95532 0.97541 0.98382 Alpha virt. eigenvalues -- 1.03538 1.05883 1.12926 1.13485 1.21170 Alpha virt. eigenvalues -- 1.33759 1.38046 1.43399 1.45358 1.58903 Alpha virt. eigenvalues -- 1.62235 1.65385 1.70934 1.73580 1.79711 Alpha virt. eigenvalues -- 1.80047 1.86097 1.86685 1.91281 1.93996 Alpha virt. eigenvalues -- 2.01992 2.02099 2.09872 2.10993 2.18110 Alpha virt. eigenvalues -- 2.25732 2.27824 2.35517 2.36878 2.41133 Alpha virt. eigenvalues -- 2.53653 2.56129 2.58628 2.61078 2.90306 Alpha virt. eigenvalues -- 2.95800 3.03872 3.04795 3.89036 4.00940 Alpha virt. eigenvalues -- 4.13374 4.24265 4.42759 4.49969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311008 0.305148 -0.103149 0.009521 0.355742 0.355714 2 C 0.305148 4.755362 0.237408 -0.107084 -0.018328 -0.018319 3 C -0.103149 0.237408 4.751759 0.298634 0.001706 0.001705 4 C 0.009521 -0.107084 0.298634 5.322980 -0.000069 -0.000069 5 H 0.355742 -0.018328 0.001706 -0.000069 0.510860 -0.022712 6 H 0.355714 -0.018319 0.001705 -0.000069 -0.022712 0.510905 7 H 0.351471 -0.023757 0.005453 -0.000104 -0.022575 -0.022589 8 O -0.076663 0.552556 -0.076239 0.014530 0.001309 0.001313 9 O 0.014062 -0.075978 0.556250 -0.076364 0.001166 0.001168 10 H -0.000099 0.005291 -0.022478 0.352684 -0.000004 -0.000004 11 H -0.000070 0.002165 -0.018646 0.353944 -0.000017 -0.000001 12 H -0.000070 0.002168 -0.018644 0.353931 -0.000001 -0.000017 7 8 9 10 11 12 1 C 0.351471 -0.076663 0.014062 -0.000099 -0.000070 -0.000070 2 C -0.023757 0.552556 -0.075978 0.005291 0.002165 0.002168 3 C 0.005453 -0.076239 0.556250 -0.022478 -0.018646 -0.018644 4 C -0.000104 0.014530 -0.076364 0.352684 0.353944 0.353931 5 H -0.022575 0.001309 0.001166 -0.000004 -0.000017 -0.000001 6 H -0.022589 0.001313 0.001168 -0.000004 -0.000001 -0.000017 7 H 0.534326 0.003489 0.000299 0.000001 -0.000004 -0.000004 8 O 0.003489 7.999015 0.002297 0.000305 0.001200 0.001198 9 O 0.000299 0.002297 7.977509 0.003716 0.001266 0.001268 10 H 0.000001 0.000305 0.003716 0.523026 -0.022438 -0.022454 11 H -0.000004 0.001200 0.001266 -0.022438 0.525162 -0.024689 12 H -0.000004 0.001198 0.001268 -0.022454 -0.024689 0.525201 Mulliken atomic charges: 1 1 C -0.522615 2 C 0.383369 3 C 0.386240 4 C -0.522536 5 H 0.192922 6 H 0.192905 7 H 0.173993 8 O -0.424310 9 O -0.406659 10 H 0.182452 11 H 0.182126 12 H 0.182112 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037205 2 C 0.383369 3 C 0.386240 4 C 0.024155 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.424310 9 O -0.406659 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.139313 2 C 0.638598 3 C 0.625931 4 C -0.132635 5 H 0.044931 6 H 0.044919 7 H 0.006930 8 O -0.598177 9 O -0.572985 10 H 0.012538 11 H 0.034641 12 H 0.034622 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042533 2 C 0.638598 3 C 0.625931 4 C -0.050834 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.598177 9 O -0.572985 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 583.9672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0083 Y= 0.2546 Z= -0.0003 Tot= 0.2548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8010 YY= -42.5253 ZZ= -33.1335 XY= 4.7505 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0189 YY= -6.7053 ZZ= 2.6864 XY= 4.7505 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0095 YYY= 0.9304 ZZZ= 0.0008 XYY= 0.0902 XXY= 0.6410 XXZ= -0.0017 XZZ= 0.1058 YZZ= 0.1843 YYZ= -0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.0389 YYYY= -261.9389 ZZZZ= -41.7988 XXXY= -7.9410 XXXZ= 0.0003 YYYX= 5.8638 YYYZ= -0.0003 ZZZX= 0.0005 ZZZY= 0.0001 XXYY= -118.1997 XXZZ= -80.3936 YYZZ= -43.2631 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.2292 N-N= 2.253649289689D+02 E-N=-1.166523296966D+03 KE= 3.036928945666D+02 Exact polarizability: 49.681 1.716 53.015 0.000 0.000 31.445 Approx polarizability: 57.188 -1.270 95.633 0.000 -0.001 45.328 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473042 -0.000355746 -0.000025145 2 6 0.000225358 0.001824486 0.000033996 3 6 0.000449880 0.001531178 0.000000434 4 6 -0.000347172 -0.000269005 -0.000015266 5 1 0.000020763 0.000121959 -0.000121316 6 1 0.000012542 0.000132950 0.000120538 7 1 0.000085876 0.000024716 0.000011890 8 8 0.000029284 -0.001681923 -0.000012809 9 8 -0.000002204 -0.001547007 -0.000003461 10 1 0.000050117 0.000033914 0.000012267 11 1 -0.000031383 0.000096754 0.000140979 12 1 -0.000020019 0.000087723 -0.000142107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824486 RMS 0.000573189 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3649289689 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 225.3649289689 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) = -306.476072520 A.U. after 9 cycles Convg = 0.6812D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16604 -19.16604 -10.29266 -10.29247 -10.19734 Alpha occ. eigenvalues -- -10.19734 -1.06965 -1.05420 -0.76306 -0.75334 Alpha occ. eigenvalues -- -0.63349 -0.51402 -0.49086 -0.46949 -0.46299 Alpha occ. eigenvalues -- -0.43246 -0.42340 -0.42223 -0.38995 -0.37679 Alpha occ. eigenvalues -- -0.36763 -0.31287 -0.24352 Alpha virt. eigenvalues -- -0.08601 0.03537 0.10562 0.12111 0.14004 Alpha virt. eigenvalues -- 0.15192 0.15656 0.18583 0.20296 0.24942 Alpha virt. eigenvalues -- 0.27093 0.32585 0.32876 0.51183 0.52385 Alpha virt. eigenvalues -- 0.54070 0.54253 0.60746 0.61400 0.62230 Alpha virt. eigenvalues -- 0.65122 0.68959 0.70619 0.71593 0.76915 Alpha virt. eigenvalues -- 0.81621 0.83586 0.85021 0.85623 0.88813 Alpha virt. eigenvalues -- 0.91834 0.93321 0.95513 0.97540 0.98393 Alpha virt. eigenvalues -- 1.03528 1.05890 1.12925 1.13481 1.21167 Alpha virt. eigenvalues -- 1.33760 1.38046 1.43399 1.45358 1.58903 Alpha virt. eigenvalues -- 1.62240 1.65381 1.70936 1.73581 1.79711 Alpha virt. eigenvalues -- 1.80045 1.86098 1.86685 1.91281 1.93996 Alpha virt. eigenvalues -- 2.01991 2.02099 2.09872 2.10993 2.18110 Alpha virt. eigenvalues -- 2.25732 2.27824 2.35518 2.36877 2.41132 Alpha virt. eigenvalues -- 2.53653 2.56131 2.58628 2.61075 2.90314 Alpha virt. eigenvalues -- 2.95794 3.03872 3.04793 3.89038 4.00939 Alpha virt. eigenvalues -- 4.13374 4.24266 4.42758 4.49969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316951 0.301934 -0.105091 0.009521 0.353224 0.356387 2 C 0.301934 4.753500 0.237388 -0.105092 -0.018667 -0.018305 3 C -0.105091 0.237388 4.753502 0.301935 0.001844 0.002020 4 C 0.009521 -0.105092 0.301935 5.316951 -0.000073 -0.000066 5 H 0.353224 -0.018667 0.001844 -0.000073 0.527870 -0.023688 6 H 0.356387 -0.018305 0.002020 -0.000066 -0.023688 0.508260 7 H 0.352105 -0.023116 0.005372 -0.000101 -0.023243 -0.021795 8 O -0.076517 0.554415 -0.076105 0.014294 0.001341 0.001239 9 O 0.014294 -0.076104 0.554416 -0.076518 0.001209 0.001158 10 H -0.000101 0.005372 -0.023116 0.352105 -0.000004 -0.000004 11 H -0.000073 0.001843 -0.018663 0.353216 -0.000017 -0.000001 12 H -0.000066 0.002021 -0.018309 0.356396 -0.000001 -0.000016 7 8 9 10 11 12 1 C 0.352105 -0.076517 0.014294 -0.000101 -0.000073 -0.000066 2 C -0.023116 0.554415 -0.076104 0.005372 0.001843 0.002021 3 C 0.005372 -0.076105 0.554416 -0.023116 -0.018663 -0.018309 4 C -0.000101 0.014294 -0.076518 0.352105 0.353216 0.356396 5 H -0.023243 0.001341 0.001209 -0.000004 -0.000017 -0.000001 6 H -0.021795 0.001239 0.001158 -0.000004 -0.000001 -0.000016 7 H 0.528647 0.003604 0.000302 0.000001 -0.000004 -0.000004 8 O 0.003604 7.988252 0.002297 0.000302 0.001210 0.001157 9 O 0.000302 0.002297 7.988250 0.003604 0.001342 0.001238 10 H 0.000001 0.000302 0.003604 0.528648 -0.023243 -0.021796 11 H -0.000004 0.001210 0.001342 -0.023243 0.527876 -0.023688 12 H -0.000004 0.001157 0.001238 -0.021796 -0.023688 0.508254 Mulliken atomic charges: 1 1 C -0.522569 2 C 0.384811 3 C 0.384808 4 C -0.522568 5 H 0.180205 6 H 0.194810 7 H 0.178232 8 O -0.415489 9 O -0.415487 10 H 0.178231 11 H 0.180202 12 H 0.194813 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030678 2 C 0.384811 3 C 0.384808 4 C 0.030678 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.415489 9 O -0.415487 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.135949 2 C 0.632261 3 C 0.632262 4 C -0.135949 5 H 0.034241 6 H 0.045292 7 H 0.009740 8 O -0.585585 9 O -0.585585 10 H 0.009739 11 H 0.034244 12 H 0.045290 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046676 2 C 0.632261 3 C 0.632262 4 C -0.046676 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.585585 9 O -0.585585 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 583.9672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1513 Tot= 0.1513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8008 YY= -42.5252 ZZ= -33.1338 XY= 4.7503 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0191 YY= -6.7053 ZZ= 2.6861 XY= 4.7503 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= -0.2649 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4656 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2507 XYZ= -0.1694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.0338 YYYY= -261.9374 ZZZZ= -41.7999 XXXY= -7.9418 XXXZ= 0.0003 YYYX= 5.8632 YYYZ= -0.0002 ZZZX= 0.0005 ZZZY= 0.0001 XXYY= -118.1993 XXZZ= -80.3946 YYZZ= -43.2635 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.2285 N-N= 2.253649289689D+02 E-N=-1.166523241119D+03 KE= 3.036928937728D+02 Exact polarizability: 49.679 1.715 53.015 0.000 0.000 31.444 Approx polarizability: 57.184 -1.271 95.631 0.000 -0.001 45.328 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059977 -0.000044195 -0.000063262 2 6 -0.000109584 0.000131960 -0.000321238 3 6 0.000109275 -0.000133816 -0.000354750 4 6 0.000059774 0.000044402 -0.000053637 5 1 -0.000037406 0.000124531 0.000020523 6 1 0.000078759 -0.000098240 -0.000010786 7 1 0.000017307 -0.000000800 -0.000139643 8 8 0.000014653 -0.000043569 0.000521527 9 8 -0.000014257 0.000045192 0.000531045 10 1 -0.000017234 0.000000778 -0.000139320 11 1 0.000035864 -0.000125584 0.000020424 12 1 -0.000077173 0.000099341 -0.000010883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531045 RMS 0.000164221 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 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3649289689 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 225.3649289689 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) = -306.476072090 A.U. after 9 cycles Convg = 0.6727D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16604 -19.16604 -10.29266 -10.29247 -10.19734 Alpha occ. eigenvalues -- -10.19734 -1.06965 -1.05420 -0.76306 -0.75334 Alpha occ. eigenvalues -- -0.63349 -0.51402 -0.49086 -0.46949 -0.46299 Alpha occ. eigenvalues -- -0.43246 -0.42340 -0.42223 -0.38994 -0.37679 Alpha occ. eigenvalues -- -0.36763 -0.31287 -0.24352 Alpha virt. eigenvalues -- -0.08601 0.03537 0.10562 0.12111 0.14004 Alpha virt. eigenvalues -- 0.15192 0.15656 0.18583 0.20297 0.24943 Alpha virt. eigenvalues -- 0.27093 0.32584 0.32876 0.51183 0.52385 Alpha virt. eigenvalues -- 0.54070 0.54253 0.60746 0.61400 0.62230 Alpha virt. eigenvalues -- 0.65122 0.68959 0.70619 0.71593 0.76915 Alpha virt. eigenvalues -- 0.81621 0.83586 0.85021 0.85624 0.88813 Alpha virt. eigenvalues -- 0.91834 0.93321 0.95513 0.97540 0.98393 Alpha virt. eigenvalues -- 1.03528 1.05890 1.12925 1.13481 1.21167 Alpha virt. eigenvalues -- 1.33760 1.38046 1.43399 1.45358 1.58903 Alpha virt. eigenvalues -- 1.62240 1.65381 1.70936 1.73581 1.79711 Alpha virt. eigenvalues -- 1.80045 1.86098 1.86685 1.91281 1.93996 Alpha virt. eigenvalues -- 2.01991 2.02099 2.09872 2.10994 2.18110 Alpha virt. eigenvalues -- 2.25732 2.27824 2.35518 2.36877 2.41132 Alpha virt. eigenvalues -- 2.53653 2.56131 2.58628 2.61075 2.90314 Alpha virt. eigenvalues -- 2.95794 3.03872 3.04793 3.89038 4.00939 Alpha virt. eigenvalues -- 4.13374 4.24266 4.42758 4.49969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316949 0.301934 -0.105092 0.009521 0.356416 0.353195 2 C 0.301934 4.753511 0.237386 -0.105092 -0.018314 -0.018658 3 C -0.105092 0.237386 4.753507 0.301935 0.002020 0.001843 4 C 0.009521 -0.105092 0.301935 5.316949 -0.000066 -0.000073 5 H 0.356416 -0.018314 0.002020 -0.000066 0.508212 -0.023687 6 H 0.353195 -0.018658 0.001843 -0.000073 -0.023687 0.527918 7 H 0.352106 -0.023116 0.005372 -0.000101 -0.021781 -0.023258 8 O -0.076517 0.554414 -0.076105 0.014294 0.001235 0.001345 9 O 0.014294 -0.076105 0.554416 -0.076517 0.001156 0.001210 10 H -0.000101 0.005372 -0.023116 0.352105 -0.000004 -0.000004 11 H -0.000066 0.002019 -0.018310 0.356407 -0.000016 -0.000001 12 H -0.000073 0.001845 -0.018662 0.353203 -0.000001 -0.000017 7 8 9 10 11 12 1 C 0.352106 -0.076517 0.014294 -0.000101 -0.000066 -0.000073 2 C -0.023116 0.554414 -0.076105 0.005372 0.002019 0.001845 3 C 0.005372 -0.076105 0.554416 -0.023116 -0.018310 -0.018662 4 C -0.000101 0.014294 -0.076517 0.352105 0.356407 0.353203 5 H -0.021781 0.001235 0.001156 -0.000004 -0.000016 -0.000001 6 H -0.023258 0.001345 0.001210 -0.000004 -0.000001 -0.000017 7 H 0.528649 0.003604 0.000302 0.000001 -0.000004 -0.000004 8 O 0.003604 7.988250 0.002297 0.000302 0.001158 0.001209 9 O 0.000302 0.002297 7.988249 0.003604 0.001236 0.001344 10 H 0.000001 0.000302 0.003604 0.528649 -0.021780 -0.023259 11 H -0.000004 0.001158 0.001236 -0.021780 0.508218 -0.023688 12 H -0.000004 0.001209 0.001344 -0.023259 -0.023688 0.527913 Mulliken atomic charges: 1 1 C -0.522566 2 C 0.384803 3 C 0.384805 4 C -0.522566 5 H 0.194830 6 H 0.180188 7 H 0.178230 8 O -0.415485 9 O -0.415485 10 H 0.178230 11 H 0.194826 12 H 0.180190 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030682 2 C 0.384803 3 C 0.384805 4 C 0.030680 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.415485 9 O -0.415485 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.135947 2 C 0.632256 3 C 0.632261 4 C -0.135947 5 H 0.045306 6 H 0.034228 7 H 0.009738 8 O -0.585583 9 O -0.585584 10 H 0.009738 11 H 0.045308 12 H 0.034226 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046675 2 C 0.632256 3 C 0.632261 4 C -0.046675 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.585583 9 O -0.585584 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 583.9672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1507 Tot= 0.1507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8008 YY= -42.5252 ZZ= -33.1338 XY= 4.7503 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0191 YY= -6.7053 ZZ= 2.6862 XY= 4.7503 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.2664 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4621 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2505 XYZ= 0.1711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.0344 YYYY= -261.9375 ZZZZ= -41.7998 XXXY= -7.9419 XXXZ= 0.0003 YYYX= 5.8630 YYYZ= -0.0002 ZZZX= 0.0005 ZZZY= 0.0001 XXYY= -118.1994 XXZZ= -80.3945 YYZZ= -43.2635 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.2285 N-N= 2.253649289689D+02 E-N=-1.166523242538D+03 KE= 3.036928948406D+02 Exact polarizability: 49.679 1.715 53.015 0.000 0.000 31.444 Approx polarizability: 57.184 -1.271 95.631 0.000 -0.001 45.328 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060040 -0.000044340 0.000013302 2 6 -0.000109353 0.000131996 0.000389170 3 6 0.000109012 -0.000133862 0.000355658 4 6 0.000059847 0.000044498 0.000022925 5 1 0.000087018 -0.000109267 0.000009956 6 1 -0.000045625 0.000135717 -0.000021430 7 1 0.000017304 -0.000000841 0.000163483 8 8 0.000014646 -0.000043644 -0.000547359 9 8 -0.000014250 0.000045263 -0.000537839 10 1 -0.000017218 0.000000804 0.000163806 11 1 -0.000088555 0.000108253 0.000009869 12 1 0.000047215 -0.000134577 -0.000021541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547359 RMS 0.000172996 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 3.4378449366D-04 Isotropic polarizability= 44.71 Bohr**3. 1 2 3 1 0.496830D+02 2 0.171564D+01 0.530142D+02 3 0.151576D-03 -0.338755D-03 0.314436D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 8.7666391361D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.1968509255D-03 Max difference in off-diagonal hyperpolarizabilities= 7.9411257123D-05 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.139605D-03 K= 2 block: 1 2 1 -0.135386D-03 2 0.117001D-03 -0.787386D-05 K= 3 block: 1 2 3 1 -0.177666D-01 2 -0.517833D-02 -0.144334D-01 3 0.112947D-03 0.682040D-05 0.668698D-02 Full mass-weighted force constant matrix: Low frequencies --- -11.5612 -5.0001 -3.3184 -0.0010 -0.0009 -0.0007 Low frequencies --- 52.7453 104.2530 109.1749 Diagonal vibrational polarizability: 13.6280821 3.0639399 98.8014311 Diagonal vibrational hyperpolarizability: 0.0010261 0.0001292 -0.0110832 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 -- 52.7453 104.2349 109.1749 Red. masses -- 2.8111 1.0645 1.1719 Frc consts -- 0.0046 0.0068 0.0082 IR Inten -- 10.0204 0.0000 0.1272 Raman Activ -- 0.0000 0.2423 0.0000 Depolar (P) -- 0.5129 0.7500 0.7498 Depolar (U) -- 0.6780 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.05 5 1 0.03 -0.26 0.39 0.19 -0.30 0.23 -0.21 0.28 -0.17 6 1 -0.03 0.26 0.39 -0.19 0.30 0.23 0.21 -0.28 -0.17 7 1 0.00 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 0.43 8 8 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 -0.06 9 8 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.37 0.00 0.00 0.43 11 1 -0.03 0.26 0.39 0.19 -0.30 -0.23 0.21 -0.28 -0.17 12 1 0.03 -0.26 0.39 -0.19 0.30 -0.23 -0.21 0.28 -0.17 4 5 6 A A A Frequencies -- 239.3990 347.1374 362.6578 Red. masses -- 3.5869 3.5065 3.3947 Frc consts -- 0.1211 0.2490 0.2631 IR Inten -- 16.1705 5.1957 0.0000 Raman Activ -- 0.0000 0.0000 1.9209 Depolar (P) -- 0.7410 0.5647 0.3968 Depolar (U) -- 0.8512 0.7218 0.5682 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.15 0.00 0.00 0.00 -0.06 0.20 -0.10 0.00 2 6 0.00 0.09 0.00 0.00 0.00 0.29 0.07 0.03 0.00 3 6 0.00 0.09 0.00 0.00 0.00 0.29 -0.07 -0.03 0.00 4 6 0.18 -0.15 0.00 0.00 0.00 -0.06 -0.20 0.10 0.00 5 1 0.33 -0.15 0.01 0.31 0.15 -0.17 0.37 -0.11 0.01 6 1 0.33 -0.15 -0.01 -0.31 -0.15 -0.17 0.37 -0.11 -0.01 7 1 0.04 -0.36 0.00 0.00 0.00 -0.31 0.05 -0.33 0.00 8 8 -0.18 0.08 0.00 0.00 0.00 -0.13 0.19 0.04 0.00 9 8 -0.18 0.08 0.00 0.00 0.00 -0.13 -0.19 -0.04 0.00 10 1 0.04 -0.36 0.00 0.00 0.00 -0.31 -0.05 0.33 0.00 11 1 0.33 -0.15 -0.01 -0.31 -0.15 -0.17 -0.37 0.11 0.01 12 1 0.33 -0.15 0.01 0.31 0.15 -0.17 -0.37 0.11 -0.01 7 8 9 A A A Frequencies -- 523.8918 541.8506 624.2099 Red. masses -- 6.2874 3.3471 2.1637 Frc consts -- 1.0167 0.5790 0.4967 IR Inten -- 0.0000 40.1385 0.0000 Raman Activ -- 2.8620 0.0000 1.6931 Depolar (P) -- 0.7283 0.7499 0.7500 Depolar (U) -- 0.8428 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.14 0.00 0.09 0.12 0.00 0.00 0.00 0.03 2 6 -0.03 0.22 0.00 0.16 -0.06 0.00 0.00 0.00 0.22 3 6 0.03 -0.22 0.00 0.16 -0.06 0.00 0.00 0.00 -0.22 4 6 -0.16 -0.14 0.00 0.09 0.12 0.00 0.00 0.00 -0.03 5 1 0.36 0.12 0.02 -0.17 0.13 -0.01 0.35 0.23 -0.14 6 1 0.36 0.12 -0.02 -0.17 0.13 0.01 -0.35 -0.23 -0.14 7 1 0.00 -0.11 0.00 0.31 0.47 0.00 0.00 0.00 -0.24 8 8 -0.23 0.23 0.00 -0.18 -0.09 0.00 0.00 0.00 -0.06 9 8 0.23 -0.23 0.00 -0.18 -0.09 0.00 0.00 0.00 0.06 10 1 0.00 0.11 0.00 0.31 0.47 0.00 0.00 0.00 0.24 11 1 -0.36 -0.12 0.02 -0.17 0.13 0.01 0.35 0.23 0.14 12 1 -0.36 -0.12 -0.02 -0.17 0.13 -0.01 -0.35 -0.23 0.14 10 11 12 A A A Frequencies -- 687.6358 918.1981 971.7987 Red. masses -- 3.5676 2.3975 1.4258 Frc consts -- 0.9939 1.1909 0.7933 IR Inten -- 0.0000 21.8494 6.2966 Raman Activ -- 14.6454 0.0000 0.0000 Depolar (P) -- 0.2589 0.7484 0.7417 Depolar (U) -- 0.4113 0.8561 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.13 0.00 0.07 0.17 0.00 0.00 0.00 0.11 2 6 0.13 -0.11 0.00 -0.13 -0.06 0.00 0.00 0.00 -0.09 3 6 -0.13 0.11 0.00 -0.13 -0.06 0.00 0.00 0.00 -0.09 4 6 -0.21 -0.13 0.00 0.07 0.17 0.00 0.00 0.00 0.11 5 1 0.01 0.14 -0.01 0.42 0.11 0.04 0.35 0.29 -0.12 6 1 0.01 0.14 0.01 0.42 0.11 -0.04 -0.35 -0.29 -0.12 7 1 0.41 0.43 0.00 -0.14 -0.18 0.00 0.00 0.00 -0.23 8 8 -0.05 -0.13 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 9 8 0.05 0.13 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 10 1 -0.41 -0.43 0.00 -0.14 -0.18 0.00 0.00 0.00 -0.23 11 1 -0.01 -0.14 -0.01 0.42 0.11 -0.04 -0.35 -0.29 -0.12 12 1 -0.01 -0.14 0.01 0.42 0.11 0.04 0.35 0.29 -0.12 13 14 15 A A A Frequencies -- 1023.1411 1077.8546 1144.5657 Red. masses -- 1.7612 2.0572 2.2051 Frc consts -- 1.0863 1.4081 1.7020 IR Inten -- 0.0000 0.0000 87.6209 Raman Activ -- 7.7774 2.2793 0.0000 Depolar (P) -- 0.4045 0.7500 0.7500 Depolar (U) -- 0.5760 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 0.00 0.00 0.00 -0.12 -0.13 0.05 0.00 2 6 -0.07 -0.04 0.00 0.00 0.00 0.18 0.18 0.01 0.00 3 6 0.07 0.04 0.00 0.00 0.00 -0.18 0.18 0.01 0.00 4 6 0.04 -0.12 0.00 0.00 0.00 0.12 -0.13 0.05 0.00 5 1 0.36 0.05 0.06 -0.31 -0.29 0.11 0.17 -0.07 0.09 6 1 0.36 0.05 -0.06 0.31 0.29 0.11 0.17 -0.07 -0.09 7 1 -0.31 -0.31 0.00 0.00 0.00 0.25 -0.43 -0.42 0.00 8 8 0.01 -0.09 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.00 9 8 -0.01 0.09 0.00 0.00 0.00 0.03 -0.04 -0.01 0.00 10 1 0.31 0.31 0.00 0.00 0.00 -0.25 -0.43 -0.42 0.00 11 1 -0.36 -0.05 0.06 -0.31 -0.29 -0.11 0.17 -0.07 -0.09 12 1 -0.36 -0.05 -0.06 0.31 0.29 -0.11 0.17 -0.07 0.09 16 17 18 A A A Frequencies -- 1293.8577 1411.7192 1417.7066 Red. masses -- 3.6177 1.2736 1.3896 Frc consts -- 3.5682 1.4955 1.6456 IR Inten -- 0.0000 61.7334 0.0000 Raman Activ -- 2.2763 0.0000 9.3232 Depolar (P) -- 0.2554 0.7499 0.7489 Depolar (U) -- 0.4069 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 0.09 0.06 0.00 -0.10 -0.06 0.00 2 6 0.33 0.01 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 3 6 -0.33 -0.01 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 4 6 0.08 -0.04 0.00 0.09 0.06 0.00 0.10 0.06 0.00 5 1 -0.04 -0.17 0.15 -0.34 -0.20 0.18 0.35 0.18 -0.16 6 1 -0.04 -0.17 -0.15 -0.34 -0.20 -0.18 0.35 0.18 0.16 7 1 -0.36 -0.39 0.00 -0.16 -0.30 0.00 0.15 0.31 0.00 8 8 -0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 8 0.05 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.36 0.39 0.00 -0.16 -0.30 0.00 -0.15 -0.31 0.00 11 1 0.04 0.17 0.15 -0.34 -0.20 -0.18 -0.35 -0.18 -0.16 12 1 0.04 0.17 -0.15 -0.34 -0.20 0.18 -0.35 -0.18 0.16 19 20 21 A A A Frequencies -- 1485.1498 1486.2673 1488.0825 Red. masses -- 1.0572 1.0495 1.0498 Frc consts -- 1.3739 1.3659 1.3697 IR Inten -- 0.0019 26.8367 18.7631 Raman Activ -- 29.5393 0.0008 0.0030 Depolar (P) -- 0.7189 0.7500 0.7215 Depolar (U) -- 0.8365 0.8571 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 -0.04 2 6 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 4 6 0.03 -0.02 0.00 0.03 -0.02 0.00 0.00 0.00 -0.04 5 1 0.13 -0.34 0.26 -0.14 0.33 -0.26 0.32 -0.08 0.04 6 1 0.12 -0.34 -0.26 -0.14 0.33 0.26 -0.32 0.09 0.04 7 1 0.15 0.27 0.01 -0.15 -0.28 0.00 0.00 0.00 0.52 8 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.15 -0.27 0.01 -0.15 -0.28 0.00 0.00 0.00 0.52 11 1 -0.13 0.34 0.26 -0.14 0.33 0.26 -0.32 0.08 0.04 12 1 -0.12 0.34 -0.26 -0.14 0.33 -0.26 0.32 -0.09 0.04 22 23 24 A A A Frequencies -- 1492.4920 1809.8387 1810.5724 Red. masses -- 1.0488 11.9019 10.5929 Frc consts -- 1.3764 22.9692 20.4596 IR Inten -- 0.0006 209.3133 0.0043 Raman Activ -- 33.4872 0.0004 21.2885 Depolar (P) -- 0.7500 0.3997 0.4002 Depolar (U) -- 0.8571 0.5712 0.5717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.02 -0.03 0.00 -0.01 -0.04 0.00 2 6 0.00 0.00 0.02 -0.02 0.55 0.00 0.01 0.53 0.00 3 6 0.00 0.00 -0.02 -0.02 0.54 0.00 -0.01 -0.54 0.00 4 6 0.00 0.00 -0.04 -0.02 -0.03 0.00 0.01 0.04 0.00 5 1 -0.33 0.08 -0.04 -0.06 -0.11 0.08 -0.02 -0.13 0.07 6 1 0.33 -0.08 -0.04 -0.06 -0.11 -0.08 -0.02 -0.13 -0.07 7 1 0.00 0.00 -0.52 0.06 0.12 0.00 0.13 0.20 0.00 8 8 0.00 0.00 0.00 0.03 -0.38 0.00 0.01 -0.33 0.00 9 8 0.00 0.00 0.00 0.03 -0.38 0.00 -0.01 0.33 0.00 10 1 0.00 0.00 0.52 0.06 0.11 0.00 -0.13 -0.20 0.00 11 1 -0.33 0.08 0.04 -0.06 -0.11 -0.08 0.02 0.13 0.07 12 1 0.33 -0.08 0.04 -0.06 -0.11 0.08 0.02 0.13 -0.07 25 26 27 A A A Frequencies -- 3065.0701 3065.1193 3123.7517 Red. masses -- 1.0363 1.0365 1.0983 Frc consts -- 5.7361 5.7372 6.3144 IR Inten -- 0.4326 0.0000 6.6380 Raman Activ -- 0.0000 209.1286 0.0001 Depolar (P) -- 0.3385 0.0055 0.3780 Depolar (U) -- 0.5058 0.0109 0.5486 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.02 -0.03 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 0.00 0.02 0.03 0.00 0.00 0.00 0.06 5 1 0.01 -0.26 -0.36 -0.01 0.26 0.36 0.01 -0.31 -0.39 6 1 0.01 -0.26 0.36 -0.01 0.26 -0.36 -0.01 0.31 -0.39 7 1 -0.26 0.18 0.00 0.26 -0.17 0.00 0.00 0.00 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 -0.26 0.18 0.00 -0.26 0.18 0.00 0.00 0.00 0.01 11 1 0.01 -0.26 0.36 0.01 -0.26 0.36 -0.01 0.31 -0.39 12 1 0.01 -0.26 -0.36 0.01 -0.26 -0.36 0.01 -0.31 -0.39 28 29 30 A A A Frequencies -- 3123.9489 3175.2078 3175.7400 Red. masses -- 1.0985 1.1046 1.1045 Frc consts -- 6.3161 6.5612 6.5630 IR Inten -- 0.0000 0.0000 15.4042 Raman Activ -- 116.4128 133.2662 0.0002 Depolar (P) -- 0.7500 0.6858 0.6860 Depolar (U) -- 0.8571 0.8136 0.8138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.04 0.05 0.00 -0.04 0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.06 0.04 -0.05 0.00 -0.04 0.05 0.00 5 1 -0.01 0.31 0.39 0.00 -0.12 -0.18 0.00 -0.12 -0.18 6 1 0.01 -0.31 0.39 0.00 -0.12 0.17 0.00 -0.12 0.18 7 1 0.00 0.00 -0.01 0.53 -0.35 0.00 0.53 -0.35 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 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.53 0.35 0.00 0.53 -0.35 0.00 11 1 -0.01 0.31 -0.39 0.00 0.12 -0.18 0.00 -0.12 0.18 12 1 0.01 -0.31 -0.39 0.00 0.12 0.18 0.00 -0.12 -0.18 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 86.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 343.13605 538.20240 859.23105 X 0.98650 0.16374 0.00000 Y -0.16374 0.98650 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25242 0.16093 0.10080 Rotational constants (GHZ): 5.25955 3.35328 2.10041 Zero-point vibrational energy 246149.7 (Joules/Mol) 58.83119 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.89 149.97 157.08 344.44 499.45 (Kelvin) 521.78 753.76 779.60 898.10 989.35 1321.08 1398.20 1472.07 1550.79 1646.77 1861.57 2031.15 2039.76 2136.80 2138.40 2141.02 2147.36 2603.95 2605.01 4409.95 4410.02 4494.38 4494.66 4568.41 4569.18 Zero-point correction= 0.093753 (Hartree/Particle) Thermal correction to Energy= 0.100961 Thermal correction to Enthalpy= 0.101905 Thermal correction to Gibbs Free Energy= 0.062113 Sum of electronic and zero-point Energies= -306.382263 Sum of electronic and thermal Energies= -306.375055 Sum of electronic and thermal Enthalpies= -306.374111 Sum of electronic and thermal Free Energies= -306.413904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.354 23.420 83.751 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.565 Vibrational 61.577 17.459 17.917 Vibration 1 0.596 1.977 4.712 Vibration 2 0.605 1.946 3.374 Vibration 3 0.606 1.942 3.284 Vibration 4 0.657 1.780 1.807 Vibration 5 0.725 1.581 1.179 Vibration 6 0.737 1.549 1.111 Vibration 7 0.879 1.197 0.601 Vibration 8 0.897 1.158 0.561 Q Log10(Q) Ln(Q) Total Bot 0.269306D-28 -28.569755 -65.784291 Total V=0 0.357899D+15 14.553761 33.511273 Vib (Bot) 0.602083D-41 -41.220343 -94.913348 Vib (Bot) 1 0.391820D+01 0.593087 1.365633 Vib (Bot) 2 0.196725D+01 0.293860 0.676637 Vib (Bot) 3 0.187632D+01 0.273308 0.629315 Vib (Bot) 4 0.819279D+00 -0.086568 -0.199331 Vib (Bot) 5 0.532473D+00 -0.273702 -0.630223 Vib (Bot) 6 0.504513D+00 -0.297128 -0.684162 Vib (Bot) 7 0.307004D+00 -0.512855 -1.180893 Vib (Bot) 8 0.291884D+00 -0.534790 -1.231399 Vib (V=0) 0.800151D+02 1.903172 4.382216 Vib (V=0) 1 0.444997D+01 0.648358 1.492898 Vib (V=0) 2 0.252980D+01 0.403086 0.928139 Vib (V=0) 3 0.244180D+01 0.387710 0.892736 Vib (V=0) 4 0.145980D+01 0.164294 0.378300 Vib (V=0) 5 0.123043D+01 0.090057 0.207364 Vib (V=0) 6 0.121030D+01 0.082895 0.190872 Vib (V=0) 7 0.108673D+01 0.036122 0.083173 Vib (V=0) 8 0.107896D+01 0.033006 0.075999 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313676D+08 7.496481 17.261286 Rotational 0.142596D+06 5.154107 11.867771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009693 -0.000010913 0.000075208 2 6 0.000173337 0.000010030 -0.000010387 3 6 -0.000167078 -0.000040275 -0.000004935 4 6 -0.000018162 0.000045190 -0.000055722 5 1 -0.000012136 0.000001936 -0.000023155 6 1 -0.000001929 0.000017891 -0.000016157 7 1 -0.000009553 -0.000006908 -0.000016817 8 8 -0.000042581 -0.000006554 0.000019203 9 8 0.000040013 0.000021312 -0.000012504 10 1 0.000014706 -0.000013591 0.000005107 11 1 0.000015434 -0.000014427 0.000018135 12 1 -0.000001744 -0.000003690 0.000022023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173337 RMS 0.000046844 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000010( 1) -0.000011( 13) 0.000075( 25) 2 C 0.000173( 2) 0.000010( 14) -0.000010( 26) 3 C -0.000167( 3) -0.000040( 15) -0.000005( 27) 4 C -0.000018( 4) 0.000045( 16) -0.000056( 28) 5 H -0.000012( 5) 0.000002( 17) -0.000023( 29) 6 H -0.000002( 6) 0.000018( 18) -0.000016( 30) 7 H -0.000010( 7) -0.000007( 19) -0.000017( 31) 8 O -0.000043( 8) -0.000007( 20) 0.000019( 32) 9 O 0.000040( 9) 0.000021( 21) -0.000013( 33) 10 H 0.000015( 10) -0.000014( 22) 0.000005( 34) 11 H 0.000015( 11) -0.000014( 23) 0.000018( 35) 12 H -0.000002( 12) -0.000004( 24) 0.000022( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000173337 RMS 0.000046844 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 --- 0.00026 0.00062 0.00108 0.00862 0.01840 Eigenvalues --- 0.02201 0.03399 0.04868 0.05071 0.07555 Eigenvalues --- 0.08678 0.09809 0.10450 0.10828 0.11228 Eigenvalues --- 0.14324 0.19557 0.21453 0.26003 0.32766 Eigenvalues --- 0.35588 0.53722 0.66986 0.72889 0.76435 Eigenvalues --- 0.77645 0.85741 0.86836 1.65145 1.67565 Angle between quadratic step and forces= 66.19 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -0.000022 -0.000013 -0.000009 -0.000017 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69673 0.00001 0.00000 0.00008 0.00016 -1.69657 Y1 1.31208 -0.00001 0.00000 0.00007 0.00008 1.31216 Z1 -3.06407 0.00008 0.00000 0.00007 0.00002 -3.06405 X2 -1.35005 0.00017 0.00000 0.00046 0.00047 -1.34958 Y2 -0.02055 0.00001 0.00000 -0.00013 -0.00013 -0.02068 Z2 -0.56730 -0.00001 0.00000 -0.00018 -0.00021 -0.56751 X3 1.34996 -0.00017 0.00000 -0.00036 -0.00036 1.34959 Y3 0.02093 -0.00004 0.00000 -0.00028 -0.00033 0.02061 Z3 0.56751 0.00000 0.00000 -0.00005 -0.00004 0.56747 X4 1.69676 -0.00002 0.00000 -0.00011 -0.00018 1.69658 Y4 -1.31225 0.00005 0.00000 0.00007 0.00001 -1.31224 Z4 3.06397 -0.00006 0.00000 0.00002 0.00003 3.06401 X5 -0.43968 -0.00001 0.00000 -0.00032 -0.00023 -0.43991 Y5 0.49317 0.00000 0.00000 0.00051 0.00049 0.49366 Z5 -4.49155 -0.00002 0.00000 -0.00058 -0.00060 -4.49215 X6 -1.15528 0.00000 0.00000 -0.00039 -0.00028 -1.15556 Y6 3.30350 0.00002 0.00000 0.00027 0.00027 3.30377 Z6 -2.89222 -0.00002 0.00000 -0.00018 -0.00022 -2.89244 X7 -3.66250 -0.00001 0.00000 0.00000 0.00009 -3.66242 Y7 1.15506 -0.00001 0.00000 -0.00032 -0.00028 1.15479 Z7 -3.66722 -0.00002 0.00000 0.00026 0.00019 -3.66703 X8 -3.03351 -0.00004 0.00000 0.00009 0.00007 -3.03344 Y8 -1.09618 -0.00001 0.00000 0.00022 0.00025 -1.09593 Z8 0.56826 0.00002 0.00000 -0.00017 -0.00024 0.56802 X9 3.03355 0.00004 0.00000 -0.00012 -0.00009 3.03346 Y9 1.09608 0.00002 0.00000 -0.00015 -0.00023 1.09586 Z9 -0.56830 -0.00001 0.00000 0.00021 0.00025 -0.56806 X10 3.66245 0.00001 0.00000 0.00006 -0.00002 3.66243 Y10 -1.15490 -0.00001 0.00000 0.00013 0.00004 -1.15486 Z10 3.66732 0.00001 0.00000 -0.00038 -0.00033 3.66699 X11 1.15537 0.00002 0.00000 0.00031 0.00020 1.15557 Y11 -3.30365 -0.00001 0.00000 -0.00014 -0.00019 -3.30384 Z11 2.89167 0.00002 0.00000 0.00072 0.00073 2.89240 X12 0.43976 0.00000 0.00000 0.00026 0.00017 0.43993 Y12 -0.49372 0.00000 0.00000 0.00002 -0.00001 -0.49373 Z12 4.49169 0.00002 0.00000 0.00043 0.00042 4.49211 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-9.494551D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 15:51:10 2010.