Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2560. 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; ---------------------------- Divinyl ether(CH2=CHOCH=CH2) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95844 0.27338 -0.14961 H 0.98151 0.80126 0.80221 C 2.04254 -0.18571 -0.76801 H 1.97616 -0.71385 -1.71331 H 3.02252 -0.02114 -0.33519 C -1.37539 0.06365 0.11127 H -2.27904 0.30206 -0.44106 C -1.38579 -0.29408 1.39635 H -0.492 -0.5772 1.94097 H -2.33 -0.32596 1.92745 O -0.28975 0.17393 -0.71513 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 0.958445 0.273380 -0.149605 2 1 0 0.981508 0.801259 0.802209 3 6 0 2.042543 -0.185712 -0.768011 4 1 0 1.976158 -0.713851 -1.713310 5 1 0 3.022515 -0.021139 -0.335189 6 6 0 -1.375390 0.063646 0.111268 7 1 0 -2.279042 0.302063 -0.441064 8 6 0 -1.385790 -0.294083 1.396351 9 1 0 -0.492000 -0.577202 1.940966 10 1 0 -2.329996 -0.325965 1.927446 11 8 0 -0.289749 0.173932 -0.715135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088641 0.000000 3 C 1.329835 2.136702 0.000000 4 H 2.110814 3.100439 1.084863 0.000000 5 H 2.093220 2.477039 1.083865 1.863849 0.000000 6 C 2.357717 2.564458 3.538019 3.894414 4.421322 7 H 3.250706 3.525069 4.361298 4.556031 5.312455 8 C 2.864862 2.675235 4.055821 4.598793 4.744037 9 H 2.682866 2.316927 3.730379 4.411826 4.223968 10 H 3.935377 3.674622 5.138507 5.652302 5.819090 11 O 1.373936 2.076528 2.360450 2.630370 3.339686 6 7 8 9 10 6 C 0.000000 7 H 1.085587 0.000000 8 C 1.333986 2.128235 0.000000 9 H 2.130460 3.104946 1.084261 0.000000 10 H 2.088437 2.450888 1.083790 1.855136 0.000000 11 O 1.368840 2.012168 2.424607 2.767667 3.375757 11 11 O 0.000000 Stoichiometry C4H6O Framework group C1[X(C4H6O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935253 0.229805 0.297028 2 1 0 -0.558942 1.003137 0.964477 3 6 0 -2.171069 0.212623 -0.193812 4 1 0 -2.505433 -0.573255 -0.862785 5 1 0 -2.874870 0.988003 0.085857 6 6 0 1.289584 -0.495014 0.007952 7 1 0 1.865964 -1.409078 0.111740 8 6 0 1.854749 0.703034 -0.149487 9 1 0 1.284800 1.613199 -0.299085 10 1 0 2.935767 0.780506 -0.149209 11 8 0 -0.046919 -0.788149 0.047365 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2502865 3.1434879 2.7368161 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.767372471130 0.434268709085 0.561301942416 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.767372471130 0.434268709085 0.561301942416 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.767372471130 0.434268709085 0.561301942416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.767372471130 0.434268709085 0.561301942416 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.056247340901 1.895653678337 1.822596452083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.056247340901 1.895653678337 1.822596452083 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -4.102726333580 0.401799097583 -0.366250715123 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -4.102726333580 0.401799097583 -0.366250715123 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -4.102726333580 0.401799097583 -0.366250715123 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -4.102726333580 0.401799097583 -0.366250715123 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -4.734582497466 -1.083294370579 -1.630427542889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -4.734582497466 -1.083294370579 -1.630427542889 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -5.432716182463 1.867055600503 0.162246338425 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -5.432716182463 1.867055600503 0.162246338425 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.436960633489 -0.935441574540 0.015026665723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 2.436960633489 -0.935441574540 0.015026665723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 2.436960633489 -0.935441574540 0.015026665723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.436960633489 -0.935441574540 0.015026665723 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.526161692354 -2.662772115044 0.211158795762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.526161692354 -2.662772115044 0.211158795762 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 3.504968065291 1.328540879176 -0.282490406818 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 3.504968065291 1.328540879176 -0.282490406818 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 3.504968065291 1.328540879176 -0.282490406818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 3.504968065291 1.328540879176 -0.282490406818 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.427920767889 3.048504652345 -0.565187935938 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.427920767889 3.048504652345 -0.565187935938 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 5.547794966255 1.474942489706 -0.281964558272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 5.547794966255 1.474942489706 -0.281964558272 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 29 S 6 bf 73 - 73 -0.088663846261 -1.489386575387 0.089506691705 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 30 SP 3 bf 74 - 77 -0.088663846261 -1.489386575387 0.089506691705 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 31 SP 1 bf 78 - 81 -0.088663846261 -1.489386575387 0.089506691705 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 32 D 1 bf 82 - 87 -0.088663846261 -1.489386575387 0.089506691705 0.8000000000D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 161.0560486752 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 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) 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) 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) = -231.196291323 A.U. after 14 cycles Convg = 0.3203D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 182 with in-core refinement. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19421 -10.24757 -10.24467 -10.17859 -10.17835 Alpha occ. eigenvalues -- -1.08066 -0.78408 -0.73720 -0.63500 -0.55527 Alpha occ. eigenvalues -- -0.51722 -0.47939 -0.45472 -0.41008 -0.39393 Alpha occ. eigenvalues -- -0.38165 -0.35312 -0.27239 -0.22476 Alpha virt. eigenvalues -- 0.01136 0.04646 0.11695 0.12102 0.13510 Alpha virt. eigenvalues -- 0.14283 0.16706 0.19557 0.24014 0.30424 Alpha virt. eigenvalues -- 0.33702 0.36712 0.48556 0.50229 0.53507 Alpha virt. eigenvalues -- 0.56093 0.58417 0.60934 0.61846 0.62880 Alpha virt. eigenvalues -- 0.66565 0.68006 0.68469 0.84494 0.85043 Alpha virt. eigenvalues -- 0.86008 0.87303 0.91635 0.93295 0.95007 Alpha virt. eigenvalues -- 1.03902 1.04091 1.09739 1.11433 1.16020 Alpha virt. eigenvalues -- 1.19423 1.33005 1.40117 1.44619 1.50832 Alpha virt. eigenvalues -- 1.61564 1.65093 1.71194 1.73651 1.80047 Alpha virt. eigenvalues -- 1.84963 1.92698 1.96889 1.98246 2.10909 Alpha virt. eigenvalues -- 2.15688 2.21195 2.25900 2.27648 2.33715 Alpha virt. eigenvalues -- 2.45240 2.56233 2.58626 2.64026 2.71744 Alpha virt. eigenvalues -- 2.80053 3.01447 3.10826 4.02361 4.10398 Alpha virt. eigenvalues -- 4.13677 4.29388 4.36800 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19421 -10.24757 -10.24467 -10.17859 -10.17835 1 1 C 1S 0.00001 -0.00103 0.99277 -0.00701 0.00001 2 2S 0.00029 -0.00023 0.04871 -0.00090 0.00001 3 2PX 0.00021 -0.00013 0.00097 0.00042 -0.00002 4 2PY -0.00040 0.00001 -0.00087 0.00005 -0.00002 5 2PZ -0.00012 -0.00003 -0.00022 0.00019 0.00002 6 3S -0.00168 -0.00069 -0.01063 0.00509 -0.00014 7 3PX -0.00058 0.00242 0.00086 -0.00200 0.00068 8 3PY 0.00133 0.00006 -0.00099 -0.00019 -0.00049 9 3PZ 0.00048 0.00061 -0.00008 -0.00089 -0.00016 10 4XX 0.00007 0.00011 -0.00882 -0.00026 0.00001 11 4YY 0.00018 0.00002 -0.00913 -0.00017 0.00005 12 4ZZ 0.00002 -0.00001 -0.00948 -0.00013 -0.00001 13 4XY -0.00012 -0.00007 -0.00040 0.00004 -0.00004 14 4XZ -0.00004 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-0.00377 -0.00042 0.00029 -0.00019 0.00000 80 3PY -0.00351 -0.00021 0.00020 -0.00002 0.00001 81 3PZ -0.00062 -0.01297 0.00000 0.00000 0.00000 82 4XX -0.00021 0.00000 0.00000 0.00000 0.00000 83 4YY -0.00025 0.00000 0.00000 0.00000 0.00000 84 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 87 4YZ 0.00000 -0.00008 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00110 67 4XZ 0.00000 0.00013 68 4YZ 0.00000 0.00000 0.00050 69 9 H 1S 0.00330 0.00008 0.00016 0.21228 70 2S 0.00067 0.00002 0.00002 0.10192 0.12949 71 10 H 1S 0.00005 0.00000 0.00000 -0.00045 -0.00706 72 2S 0.00002 0.00000 0.00000 -0.00709 -0.02096 73 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 75 2PX 0.00001 0.00000 0.00000 0.00000 -0.00026 76 2PY 0.00000 0.00000 0.00000 0.00000 -0.00037 77 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 78 3S 0.00009 0.00000 0.00000 -0.00016 -0.00182 79 3PX 0.00021 0.00000 0.00000 -0.00014 -0.00168 80 3PY 0.00008 0.00000 0.00000 -0.00021 -0.00254 81 3PZ 0.00000 0.00001 -0.00001 -0.00001 -0.00008 82 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 83 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 85 4XY 0.00001 0.00000 0.00000 0.00000 -0.00007 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 10 H 1S 0.21194 72 2S 0.10226 0.12492 73 11 O 1S 0.00000 0.00000 2.07390 74 2S 0.00000 0.00002 -0.04132 0.50520 75 2PX 0.00000 0.00013 0.00000 0.00000 0.55860 76 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00001 0.00032 -0.03864 0.43564 0.00000 79 3PX 0.00004 0.00128 0.00000 0.00000 0.13886 80 3PY 0.00001 0.00079 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 82 4XX 0.00000 -0.00002 -0.00063 0.00219 0.00000 83 4YY 0.00000 0.00001 -0.00043 -0.00474 0.00000 84 4ZZ 0.00000 0.00000 -0.00042 -0.00472 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2PY 0.70056 77 2PZ 0.00000 0.78770 78 3S 0.00000 0.00000 0.69403 79 3PX 0.00000 0.00000 0.00000 0.14262 80 3PY 0.21935 0.00000 0.00000 0.00000 0.27672 81 3PZ 0.00000 0.27282 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 0.00156 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.01122 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.00612 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 0.38090 82 4XX 0.00000 0.00127 83 4YY 0.00000 -0.00014 0.00237 84 4ZZ 0.00000 -0.00001 -0.00007 0.00063 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00159 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 86 4XZ 0.00072 87 4YZ 0.00000 0.00120 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.71682 3 2PX 0.72564 4 2PY 0.62923 5 2PZ 0.65545 6 3S 0.41858 7 3PX 0.14539 8 3PY 0.20733 9 3PZ 0.32330 10 4XX 0.00217 11 4YY -0.00101 12 4ZZ -0.01403 13 4XY 0.02137 14 4XZ 0.01261 15 4YZ 0.01120 16 2 H 1S 0.53194 17 2S 0.32131 18 3 C 1S 1.99164 19 2S 0.69579 20 2PX 0.74132 21 2PY 0.69481 22 2PZ 0.64965 23 3S 0.59045 24 3PX 0.26713 25 3PY 0.34186 26 3PZ 0.39287 27 4XX 0.00315 28 4YY 0.00069 29 4ZZ -0.01290 30 4XY 0.00871 31 4XZ 0.00605 32 4YZ 0.00504 33 4 H 1S 0.52429 34 2S 0.32115 35 5 H 1S 0.52625 36 2S 0.32545 37 6 C 1S 1.99178 38 2S 0.71628 39 2PX 0.61244 40 2PY 0.80099 41 2PZ 0.59432 42 3S 0.43135 43 3PX 0.09904 44 3PY 0.17526 45 3PZ 0.39532 46 4XX 0.01054 47 4YY 0.00993 48 4ZZ -0.02628 49 4XY 0.02156 50 4XZ 0.01233 51 4YZ 0.00609 52 7 H 1S 0.53478 53 2S 0.31649 54 8 C 1S 1.99163 55 2S 0.69199 56 2PX 0.73559 57 2PY 0.74581 58 2PZ 0.60900 59 3S 0.58090 60 3PX 0.30024 61 3PY 0.22345 62 3PZ 0.49769 63 4XX 0.01426 64 4YY 0.00769 65 4ZZ -0.02540 66 4XY 0.00928 67 4XZ 0.00109 68 4YZ 0.00416 69 9 H 1S 0.52573 70 2S 0.32312 71 10 H 1S 0.52550 72 2S 0.32523 73 11 O 1S 1.99220 74 2S 0.89876 75 2PX 0.84876 76 2PY 1.00280 77 2PZ 1.08562 78 3S 0.97055 79 3PX 0.39782 80 3PY 0.56260 81 3PZ 0.66033 82 4XX 0.01442 83 4YY -0.00340 84 4ZZ -0.01179 85 4XY 0.01006 86 4XZ 0.00580 87 4YZ 0.00384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.635167 0.351742 0.666910 -0.026827 -0.019839 -0.038362 2 H 0.351742 0.596216 -0.058000 0.005219 -0.002349 -0.002646 3 C 0.666910 -0.058000 5.086257 0.362745 0.363068 0.002533 4 H -0.026827 0.005219 0.362745 0.541098 -0.034546 0.000188 5 H -0.019839 -0.002349 0.363068 -0.034546 0.542938 -0.000138 6 C -0.038362 -0.002646 0.002533 0.000188 -0.000138 4.623867 7 H 0.004173 0.000042 -0.000327 -0.000014 0.000006 0.385609 8 C -0.007677 0.010482 0.001126 0.000007 0.000004 0.624595 9 H 0.006126 0.001172 0.000269 -0.000004 0.000032 -0.035304 10 H 0.000095 -0.000107 -0.000007 0.000000 0.000000 -0.016189 11 O 0.274281 -0.048524 -0.048311 -0.002423 0.002531 0.306803 7 8 9 10 11 1 C 0.004173 -0.007677 0.006126 0.000095 0.274281 2 H 0.000042 0.010482 0.001172 -0.000107 -0.048524 3 C -0.000327 0.001126 0.000269 -0.000007 -0.048311 4 H -0.000014 0.000007 -0.000004 0.000000 -0.002423 5 H 0.000006 0.000004 0.000032 0.000000 0.002531 6 C 0.385609 0.624595 -0.035304 -0.016189 0.306803 7 H 0.570282 -0.062584 0.004476 -0.003597 -0.046805 8 C -0.062584 5.136583 0.369379 0.361988 -0.046518 9 H 0.004476 0.369379 0.545615 -0.035557 -0.007353 10 H -0.003597 0.361988 -0.035557 0.541383 0.002719 11 O -0.046805 -0.046518 -0.007353 0.002719 8.051968 Mulliken atomic charges: 1 1 C 0.154212 2 H 0.146754 3 C -0.376264 4 H 0.154557 5 H 0.148294 6 C 0.149043 7 H 0.148739 8 C -0.387385 9 H 0.151148 10 H 0.149271 11 O -0.438370 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.300965 2 H 0.000000 3 C -0.073412 4 H 0.000000 5 H 0.000000 6 C 0.297782 7 H 0.000000 8 C -0.086965 9 H 0.000000 10 H 0.000000 11 O -0.438370 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.511940 2 H 0.022286 3 C -0.232257 4 H 0.058245 5 H 0.035483 6 C 0.668535 7 H 0.015181 8 C -0.288849 9 H 0.057525 10 H 0.044587 11 O -0.892677 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534227 2 H 0.000000 3 C -0.138529 4 H 0.000000 5 H 0.000000 6 C 0.683717 7 H 0.000000 8 C -0.186737 9 H 0.000000 10 H 0.000000 11 O -0.892677 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.7862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3498 Y= 0.6710 Z= 0.2810 Tot= 0.8072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8568 YY= -29.1357 ZZ= -31.8446 XY= -1.6095 XZ= 0.5100 YZ= 0.8994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4223 YY= 0.1433 ZZ= -2.5656 XY= -1.6095 XZ= 0.5100 YZ= 0.8994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6839 YYY= -2.4522 ZZZ= 0.9391 XYY= 1.8188 XXY= -1.3532 XXZ= -1.9166 XZZ= -1.9696 YZZ= -1.8199 YYZ= 0.3827 XYZ= -2.7101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -446.4013 YYYY= -102.5956 ZZZZ= -44.0885 XXXY= -6.8055 XXXZ= 5.2717 YYYX= -4.2343 YYYZ= 0.5197 ZZZX= 1.5651 ZZZY= 1.4732 XXYY= -90.4930 XXZZ= -94.7945 YYZZ= -25.1260 XXYZ= 3.2236 YYXZ= -0.8102 ZZXY= -0.0653 N-N= 1.610560486752D+02 E-N=-8.599932255434D+02 KE= 2.290187813174D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19421 29.02473 2 (A)--O -10.24757 15.88291 3 (A)--O -10.24467 15.88236 4 (A)--O -10.17859 15.87819 5 (A)--O -10.17835 15.87830 6 (A)--O -1.08066 2.56056 7 (A)--O -0.78408 1.71171 8 (A)--O -0.73720 1.68415 9 (A)--O -0.63500 1.66376 10 (A)--O -0.55527 1.38471 11 (A)--O -0.51722 1.30178 12 (A)--O -0.47939 1.43101 13 (A)--O -0.45472 1.46054 14 (A)--O -0.41008 1.18759 15 (A)--O -0.39393 1.51452 16 (A)--O -0.38165 1.46743 17 (A)--O -0.35312 1.81076 18 (A)--O -0.27239 1.23463 19 (A)--O -0.22476 1.54974 20 (A)--V 0.01136 1.36179 21 (A)--V 0.04646 1.60976 22 (A)--V 0.11695 1.24732 23 (A)--V 0.12102 0.98455 24 (A)--V 0.13510 1.42925 25 (A)--V 0.14283 1.04786 26 (A)--V 0.16706 1.34309 27 (A)--V 0.19557 1.44574 28 (A)--V 0.24014 1.37959 29 (A)--V 0.30424 1.87434 30 (A)--V 0.33702 1.27663 31 (A)--V 0.36712 1.45099 32 (A)--V 0.48556 1.88898 33 (A)--V 0.50229 1.95337 34 (A)--V 0.53507 2.08444 35 (A)--V 0.56093 2.03642 36 (A)--V 0.58417 1.81652 37 (A)--V 0.60934 1.84119 38 (A)--V 0.61846 2.19250 39 (A)--V 0.62880 2.13057 40 (A)--V 0.66565 2.11978 41 (A)--V 0.68006 2.36661 42 (A)--V 0.68469 2.58148 43 (A)--V 0.84494 2.65359 44 (A)--V 0.85043 2.63685 45 (A)--V 0.86008 2.76974 46 (A)--V 0.87303 2.68093 47 (A)--V 0.91635 2.70737 48 (A)--V 0.93295 2.63841 49 (A)--V 0.95007 2.60953 50 (A)--V 1.03902 2.90592 51 (A)--V 1.04091 2.72713 52 (A)--V 1.09739 2.56873 53 (A)--V 1.11433 2.51118 54 (A)--V 1.16020 2.50164 55 (A)--V 1.19423 2.23478 56 (A)--V 1.33005 2.57168 57 (A)--V 1.40117 2.79253 58 (A)--V 1.44619 2.65681 59 (A)--V 1.50832 2.71837 60 (A)--V 1.61564 2.83329 61 (A)--V 1.65093 2.84832 62 (A)--V 1.71194 2.86389 63 (A)--V 1.73651 2.91994 64 (A)--V 1.80047 3.14698 65 (A)--V 1.84963 3.16375 66 (A)--V 1.92698 3.51529 67 (A)--V 1.96889 3.63654 68 (A)--V 1.98246 3.41703 69 (A)--V 2.10909 3.44673 70 (A)--V 2.15688 3.49314 71 (A)--V 2.21195 3.52516 72 (A)--V 2.25900 3.60594 73 (A)--V 2.27648 3.66176 74 (A)--V 2.33715 3.83819 75 (A)--V 2.45240 3.80365 76 (A)--V 2.56233 4.02808 77 (A)--V 2.58626 4.31678 78 (A)--V 2.64026 4.33503 79 (A)--V 2.71744 4.57423 80 (A)--V 2.80053 4.71569 81 (A)--V 3.01447 4.93115 82 (A)--V 3.10826 4.94474 83 (A)--V 4.02361 10.99510 84 (A)--V 4.10398 10.10395 85 (A)--V 4.13677 10.23105 86 (A)--V 4.29388 9.99909 87 (A)--V 4.36800 9.92872 Total kinetic energy from orbitals= 2.290187813174D+02 Exact polarizability: 70.075 2.159 41.932 4.140 1.924 23.784 Approx polarizability: 93.298 6.990 66.048 7.900 1.540 33.572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006880 0.000005512 -0.000018542 2 1 0.000008688 0.000008560 0.000021968 3 6 -0.000012417 0.000026941 0.000035636 4 1 0.000022135 -0.000010818 -0.000015673 5 1 0.000001564 -0.000012654 -0.000011725 6 6 -0.000014400 -0.000017244 0.000036999 7 1 -0.000006632 -0.000000237 0.000005584 8 6 0.000002892 0.000012179 -0.000063417 9 1 -0.000003985 -0.000011245 0.000030357 10 1 0.000005890 0.000000218 0.000015728 11 8 0.000003145 -0.000001212 -0.000036914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063417 RMS 0.000020002 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000007( 1) 0.000006( 12) -0.000019( 23) 2 H 0.000009( 2) 0.000009( 13) 0.000022( 24) 3 C -0.000012( 3) 0.000027( 14) 0.000036( 25) 4 H 0.000022( 4) -0.000011( 15) -0.000016( 26) 5 H 0.000002( 5) -0.000013( 16) -0.000012( 27) 6 C -0.000014( 6) -0.000017( 17) 0.000037( 28) 7 H -0.000007( 7) 0.000000( 18) 0.000006( 29) 8 C 0.000003( 8) 0.000012( 19) -0.000063( 30) 9 H -0.000004( 9) -0.000011( 20) 0.000030( 31) 10 H 0.000006( 10) 0.000000( 21) 0.000016( 32) 11 O 0.000003( 11) -0.000001( 22) -0.000037( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000063417 RMS 0.000020002 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 161.0560486752 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 161.0560486752 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) = -231.196156441 A.U. after 10 cycles Convg = 0.4600D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19421 -10.25102 -10.24131 -10.18187 -10.17468 Alpha occ. eigenvalues -- -1.08063 -0.78385 -0.73774 -0.63463 -0.55371 Alpha occ. eigenvalues -- -0.51915 -0.48131 -0.45235 -0.40836 -0.39481 Alpha occ. eigenvalues -- -0.38267 -0.35239 -0.27231 -0.22456 Alpha virt. eigenvalues -- 0.01160 0.04621 0.11390 0.12089 0.13335 Alpha virt. eigenvalues -- 0.14869 0.16443 0.19649 0.24014 0.30288 Alpha virt. eigenvalues -- 0.34166 0.36529 0.48413 0.50219 0.53444 Alpha virt. eigenvalues -- 0.56220 0.58623 0.60807 0.62053 0.62520 Alpha virt. eigenvalues -- 0.66299 0.68335 0.68558 0.84256 0.84911 Alpha virt. eigenvalues -- 0.86245 0.87315 0.91595 0.93497 0.95031 Alpha virt. eigenvalues -- 1.03833 1.04131 1.09606 1.11538 1.15890 Alpha virt. eigenvalues -- 1.19616 1.33008 1.40070 1.44803 1.50668 Alpha virt. eigenvalues -- 1.61619 1.65115 1.70939 1.73851 1.80086 Alpha virt. eigenvalues -- 1.84889 1.92832 1.96660 1.98488 2.10970 Alpha virt. eigenvalues -- 2.15605 2.21102 2.25855 2.27826 2.33743 Alpha virt. eigenvalues -- 2.45311 2.56194 2.58602 2.63903 2.71798 Alpha virt. eigenvalues -- 2.80159 3.01471 3.10798 4.02376 4.10441 Alpha virt. eigenvalues -- 4.13662 4.29406 4.36774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.643773 0.351792 0.668186 -0.028092 -0.020041 -0.038970 2 H 0.351792 0.597388 -0.056779 0.005166 -0.002385 -0.003090 3 C 0.668186 -0.056779 5.077208 0.364101 0.364469 0.002522 4 H -0.028092 0.005166 0.364101 0.534640 -0.033143 0.000187 5 H -0.020041 -0.002385 0.364469 -0.033143 0.532356 -0.000138 6 C -0.038970 -0.003090 0.002522 0.000187 -0.000138 4.618500 7 H 0.004205 0.000033 -0.000329 -0.000013 0.000006 0.385559 8 C -0.007630 0.010476 0.001124 0.000008 0.000002 0.621642 9 H 0.006260 0.001190 0.000288 -0.000003 0.000031 -0.033810 10 H 0.000105 -0.000104 -0.000007 0.000000 0.000000 -0.016776 11 O 0.271206 -0.048911 -0.048003 -0.002449 0.002490 0.311387 7 8 9 10 11 1 C 0.004205 -0.007630 0.006260 0.000105 0.271206 2 H 0.000033 0.010476 0.001190 -0.000104 -0.048911 3 C -0.000329 0.001124 0.000288 -0.000007 -0.048003 4 H -0.000013 0.000008 -0.000003 0.000000 -0.002449 5 H 0.000006 0.000002 0.000031 0.000000 0.002490 6 C 0.385559 0.621642 -0.033810 -0.016776 0.311387 7 H 0.578862 -0.065072 0.004508 -0.003660 -0.046999 8 C -0.065072 5.145110 0.369439 0.360052 -0.046536 9 H 0.004508 0.369439 0.542382 -0.036450 -0.007342 10 H -0.003660 0.360052 -0.036450 0.555705 0.002772 11 O -0.046999 -0.046536 -0.007342 0.002772 8.049132 Mulliken atomic charges: 1 1 C 0.149205 2 H 0.145225 3 C -0.372780 4 H 0.159600 5 H 0.156353 6 C 0.152985 7 H 0.142902 8 C -0.388615 9 H 0.153507 10 H 0.138364 11 O -0.436747 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.294430 2 H 0.000000 3 C -0.056827 4 H 0.000000 5 H 0.000000 6 C 0.295887 7 H 0.000000 8 C -0.096743 9 H 0.000000 10 H 0.000000 11 O -0.436747 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.499738 2 H 0.020588 3 C -0.219822 4 H 0.062914 5 H 0.042608 6 C 0.676131 7 H 0.010332 8 C -0.295619 9 H 0.059101 10 H 0.035470 11 O -0.891442 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.520326 2 H 0.000000 3 C -0.114300 4 H 0.000000 5 H 0.000000 6 C 0.686464 7 H 0.000000 8 C -0.201047 9 H 0.000000 10 H 0.000000 11 O -0.891442 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.7353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0129 Y= 0.6603 Z= 0.2612 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7715 YY= -29.1565 ZZ= -31.8405 XY= -1.7219 XZ= 0.5742 YZ= 0.9040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4847 YY= 0.0996 ZZ= -2.5843 XY= -1.7219 XZ= 0.5742 YZ= 0.9040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4076 YYY= -2.3976 ZZZ= 0.8882 XYY= 1.4182 XXY= -1.3895 XXZ= -1.9701 XZZ= -2.1886 YZZ= -1.8428 YYZ= 0.3591 XYZ= -2.7040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.6521 YYYY= -102.6817 ZZZZ= -44.0771 XXXY= -8.1409 XXXZ= 5.7328 YYYX= -4.4057 YYYZ= 0.5313 ZZZX= 1.7254 ZZZY= 1.4839 XXYY= -90.5421 XXZZ= -94.6446 YYZZ= -25.1326 XXYZ= 3.3165 YYXZ= -0.7759 ZZXY= -0.1356 N-N= 1.610560486752D+02 E-N=-8.599954600944D+02 KE= 2.290186401145D+02 Exact polarizability: 70.227 2.273 41.909 4.125 1.890 23.762 Approx polarizability: 93.617 7.279 65.965 7.894 1.498 33.544 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001976379 0.001689813 -0.000004902 2 1 -0.000040905 -0.000117047 0.000099764 3 6 0.000791627 0.000001509 0.000095605 4 1 -0.000164097 0.000004554 0.000074133 5 1 -0.000018641 -0.000119361 -0.000056471 6 6 -0.002769622 -0.000569616 -0.000134141 7 1 0.000073100 -0.000143221 -0.000026705 8 6 0.000391292 0.000591280 -0.000021766 9 1 -0.000008893 -0.000100682 0.000051684 10 1 0.000161595 0.000005915 -0.000007230 11 8 0.003560923 -0.001243145 -0.000069970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560923 RMS 0.000957989 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 161.0560486752 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 161.0560486752 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) = -231.196676460 A.U. after 10 cycles Convg = 0.4247D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19429 -10.24804 -10.24411 -10.18253 -10.17485 Alpha occ. eigenvalues -- -1.08074 -0.78474 -0.73637 -0.63546 -0.55692 Alpha occ. eigenvalues -- -0.51536 -0.47766 -0.45697 -0.41263 -0.39276 Alpha occ. eigenvalues -- -0.38013 -0.35367 -0.27282 -0.22460 Alpha virt. eigenvalues -- 0.01047 0.04730 0.11493 0.12444 0.13670 Alpha virt. eigenvalues -- 0.13772 0.16994 0.19486 0.24054 0.30560 Alpha virt. eigenvalues -- 0.33208 0.36940 0.48615 0.50304 0.53508 Alpha virt. eigenvalues -- 0.56004 0.58207 0.61049 0.61645 0.63247 Alpha virt. eigenvalues -- 0.66801 0.67549 0.68575 0.84641 0.84768 Alpha virt. eigenvalues -- 0.86164 0.87385 0.91591 0.93023 0.95134 Alpha virt. eigenvalues -- 1.03891 1.04116 1.09792 1.11406 1.16129 Alpha virt. eigenvalues -- 1.19265 1.32995 1.40163 1.44425 1.51003 Alpha virt. eigenvalues -- 1.61499 1.65074 1.71436 1.73462 1.80003 Alpha virt. eigenvalues -- 1.85029 1.92546 1.97097 1.98041 2.10839 Alpha virt. eigenvalues -- 2.15755 2.21285 2.25958 2.27466 2.33691 Alpha virt. eigenvalues -- 2.45166 2.56271 2.58641 2.64146 2.71694 Alpha virt. eigenvalues -- 2.79949 3.01422 3.10856 4.02339 4.10279 Alpha virt. eigenvalues -- 4.13766 4.29341 4.36854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.627065 0.351650 0.665227 -0.025539 -0.019630 -0.037799 2 H 0.351650 0.595050 -0.059204 0.005273 -0.002311 -0.002201 3 C 0.665227 -0.059204 5.095828 0.361327 0.361521 0.002543 4 H -0.025539 0.005273 0.361327 0.547652 -0.035986 0.000189 5 H -0.019630 -0.002311 0.361521 -0.035986 0.553757 -0.000139 6 C -0.037799 -0.002201 0.002543 0.000189 -0.000139 4.629669 7 H 0.004139 0.000051 -0.000325 -0.000014 0.000006 0.385596 8 C -0.007702 0.010493 0.001129 0.000005 0.000005 0.627355 9 H 0.006009 0.001157 0.000251 -0.000005 0.000034 -0.036822 10 H 0.000086 -0.000110 -0.000007 0.000000 0.000000 -0.015617 11 O 0.277335 -0.048138 -0.048612 -0.002395 0.002574 0.302177 7 8 9 10 11 1 C 0.004139 -0.007702 0.006009 0.000086 0.277335 2 H 0.000051 0.010493 0.001157 -0.000110 -0.048138 3 C -0.000325 0.001129 0.000251 -0.000007 -0.048612 4 H -0.000014 0.000005 -0.000005 0.000000 -0.002395 5 H 0.000006 0.000005 0.000034 0.000000 0.002574 6 C 0.385596 0.627355 -0.036822 -0.015617 0.302177 7 H 0.561842 -0.060148 0.004444 -0.003535 -0.046602 8 C -0.060148 5.128454 0.369306 0.363668 -0.046510 9 H 0.004444 0.369306 0.548869 -0.034673 -0.007367 10 H -0.003535 0.363668 -0.034673 0.527467 0.002667 11 O -0.046602 -0.046510 -0.007367 0.002667 8.054691 Mulliken atomic charges: 1 1 C 0.159157 2 H 0.148290 3 C -0.379677 4 H 0.149493 5 H 0.140170 6 C 0.145048 7 H 0.154545 8 C -0.386056 9 H 0.148797 10 H 0.160053 11 O -0.439819 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.307447 2 H 0.000000 3 C -0.090015 4 H 0.000000 5 H 0.000000 6 C 0.299593 7 H 0.000000 8 C -0.077206 9 H 0.000000 10 H 0.000000 11 O -0.439819 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.523785 2 H 0.023975 3 C -0.244628 4 H 0.053562 5 H 0.028343 6 C 0.660440 7 H 0.020044 8 C -0.281980 9 H 0.055905 10 H 0.053633 11 O -0.893080 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.547761 2 H 0.000000 3 C -0.162723 4 H 0.000000 5 H 0.000000 6 C 0.680484 7 H 0.000000 8 C -0.172442 9 H 0.000000 10 H 0.000000 11 O -0.893080 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6861 Y= 0.6811 Z= 0.3010 Tot= 1.0125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9477 YY= -29.1156 ZZ= -31.8494 XY= -1.4970 XZ= 0.4458 YZ= 0.8948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3565 YY= 0.1887 ZZ= -2.5452 XY= -1.4970 XZ= 0.4458 YZ= 0.8948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7704 YYY= -2.5080 ZZZ= 0.9905 XYY= 2.2185 XXY= -1.3203 XXZ= -1.8624 XZZ= -1.7507 YZZ= -1.7973 YYZ= 0.4064 XYZ= -2.7161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.2404 YYYY= -102.5138 ZZZZ= -44.1017 XXXY= -5.4725 XXXZ= 4.8108 YYYX= -4.0611 YYYZ= 0.5078 ZZZX= 1.4043 ZZZY= 1.4626 XXYY= -90.4553 XXZZ= -94.9504 YYZZ= -25.1204 XXYZ= 3.1307 YYXZ= -0.8446 ZZXY= 0.0047 N-N= 1.610560486752D+02 E-N=-8.599903714004D+02 KE= 2.290188931874D+02 Exact polarizability: 69.962 2.044 41.956 4.152 1.957 23.808 Approx polarizability: 93.054 6.698 66.134 7.899 1.582 33.601 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002023736 -0.001734253 0.000019363 2 1 0.000052768 0.000162744 -0.000075683 3 6 -0.000790055 0.000026632 -0.000041634 4 1 0.000098712 -0.000013547 -0.000105668 5 1 -0.000016794 0.000115666 0.000031706 6 6 0.002815010 0.000600650 0.000112059 7 1 -0.000046296 0.000137847 0.000026787 8 6 -0.000452359 -0.000683953 0.000027760 9 1 0.000039126 0.000159020 -0.000068113 10 1 -0.000119278 0.000029177 0.000014465 11 8 -0.003604571 0.001200017 0.000058958 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604571 RMS 0.000973540 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 161.0560486752 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 161.0560486752 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) = -231.195867332 A.U. after 10 cycles Convg = 0.3548D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19423 -10.24779 -10.24571 -10.17949 -10.17934 Alpha occ. eigenvalues -- -1.08063 -0.78460 -0.73810 -0.63545 -0.55626 Alpha occ. eigenvalues -- -0.51755 -0.48010 -0.45542 -0.41089 -0.39461 Alpha occ. eigenvalues -- -0.38204 -0.35327 -0.27304 -0.22542 Alpha virt. eigenvalues -- 0.01054 0.04584 0.11491 0.12028 0.13378 Alpha virt. eigenvalues -- 0.14293 0.16610 0.19431 0.23926 0.30306 Alpha virt. eigenvalues -- 0.33606 0.36594 0.48479 0.50217 0.53450 Alpha virt. eigenvalues -- 0.56073 0.58277 0.60936 0.61823 0.62826 Alpha virt. eigenvalues -- 0.66427 0.67935 0.68409 0.84331 0.85037 Alpha virt. eigenvalues -- 0.85920 0.87232 0.91562 0.93212 0.94846 Alpha virt. eigenvalues -- 1.03917 1.04178 1.09712 1.11367 1.15986 Alpha virt. eigenvalues -- 1.19325 1.33011 1.40161 1.44558 1.50780 Alpha virt. eigenvalues -- 1.61546 1.65081 1.71115 1.73619 1.80027 Alpha virt. eigenvalues -- 1.84928 1.92636 1.96825 1.98161 2.10833 Alpha virt. eigenvalues -- 2.15615 2.21140 2.25855 2.27571 2.33662 Alpha virt. eigenvalues -- 2.45181 2.56194 2.58569 2.64013 2.71673 Alpha virt. eigenvalues -- 2.79997 3.01438 3.10807 4.02414 4.10310 Alpha virt. eigenvalues -- 4.13594 4.29315 4.36753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.634554 0.350477 0.665915 -0.025631 -0.020737 -0.038011 2 H 0.350477 0.604621 -0.059544 0.005209 -0.002370 -0.002821 3 C 0.665915 -0.059544 5.088226 0.363292 0.362147 0.002530 4 H -0.025631 0.005209 0.363292 0.533018 -0.034503 0.000184 5 H -0.020737 -0.002370 0.362147 -0.034503 0.550920 -0.000141 6 C -0.038011 -0.002821 0.002530 0.000184 -0.000141 4.618828 7 H 0.004163 0.000039 -0.000321 -0.000013 0.000006 0.386731 8 C -0.008198 0.010751 0.001118 0.000007 0.000004 0.623483 9 H 0.006225 0.001221 0.000275 -0.000004 0.000033 -0.035083 10 H 0.000101 -0.000109 -0.000008 0.000000 0.000000 -0.015348 11 O 0.275257 -0.048652 -0.048174 -0.002406 0.002563 0.308159 7 8 9 10 11 1 C 0.004163 -0.008198 0.006225 0.000101 0.275257 2 H 0.000039 0.010751 0.001221 -0.000109 -0.048652 3 C -0.000321 0.001118 0.000275 -0.000008 -0.048174 4 H -0.000013 0.000007 -0.000004 0.000000 -0.002406 5 H 0.000006 0.000004 0.000033 0.000000 0.002563 6 C 0.386731 0.623483 -0.035083 -0.015348 0.308159 7 H 0.559642 -0.062403 0.004477 -0.003534 -0.045868 8 C -0.062403 5.142302 0.367717 0.361626 -0.046560 9 H 0.004477 0.367717 0.556105 -0.036672 -0.007441 10 H -0.003534 0.361626 -0.036672 0.543347 0.002710 11 O -0.045868 -0.046560 -0.007441 0.002710 8.044700 Mulliken atomic charges: 1 1 C 0.155884 2 H 0.141178 3 C -0.375456 4 H 0.160847 5 H 0.142078 6 C 0.151490 7 H 0.157082 8 C -0.389847 9 H 0.143147 10 H 0.147887 11 O -0.434289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.297062 2 H 0.000000 3 C -0.072531 4 H 0.000000 5 H 0.000000 6 C 0.308572 7 H 0.000000 8 C -0.098814 9 H 0.000000 10 H 0.000000 11 O -0.434289 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.513265 2 H 0.018557 3 C -0.232271 4 H 0.062857 5 H 0.030775 6 C 0.672889 7 H 0.022292 8 C -0.294121 9 H 0.051769 10 H 0.042899 11 O -0.888912 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.531822 2 H 0.000000 3 C -0.138638 4 H 0.000000 5 H 0.000000 6 C 0.695181 7 H 0.000000 8 C -0.199453 9 H 0.000000 10 H 0.000000 11 O -0.888912 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.8837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3395 Y= 0.4696 Z= 0.2718 Tot= 0.6400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9273 YY= -29.1885 ZZ= -31.8523 XY= -1.6879 XZ= 0.5653 YZ= 0.9021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3954 YY= 0.1342 ZZ= -2.5296 XY= -1.6879 XZ= 0.5653 YZ= 0.9021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6306 YYY= -3.0244 ZZZ= 0.9079 XYY= 1.8398 XXY= -2.0764 XXZ= -1.9712 XZZ= -2.0138 YZZ= -1.9554 YYZ= 0.3713 XYZ= -2.7121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.4282 YYYY= -102.8589 ZZZZ= -44.1153 XXXY= -6.8670 XXXZ= 5.6548 YYYX= -4.6247 YYYZ= 0.5253 ZZZX= 1.6837 ZZZY= 1.4719 XXYY= -90.7418 XXZZ= -94.7911 YYZZ= -25.1815 XXYZ= 3.2958 YYXZ= -0.6981 ZZXY= -0.0897 N-N= 1.610560486752D+02 E-N=-8.599687523723D+02 KE= 2.290168348909D+02 Exact polarizability: 70.189 2.135 41.939 4.107 1.931 23.789 Approx polarizability: 93.466 6.921 66.077 7.875 1.561 33.574 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326312 -0.000601894 -0.000303850 2 1 0.000087085 0.000011637 0.000165667 3 6 0.000091945 0.000106621 -0.000336750 4 1 -0.000051605 -0.000043154 0.000148558 5 1 -0.000102131 -0.000029365 0.000128645 6 6 -0.000556644 -0.000867487 0.000067292 7 1 -0.000074499 0.000076979 -0.000065842 8 6 0.000110326 0.000431783 0.000095793 9 1 -0.000123984 0.000040578 -0.000056078 10 1 0.000014865 -0.000110356 -0.000019981 11 8 0.000278329 0.000984657 0.000176546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984657 RMS 0.000310696 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 161.0560486752 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 161.0560486752 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) = -231.196865055 A.U. after 10 cycles Convg = 0.3452D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19420 -10.24736 -10.24364 -10.17770 -10.17739 Alpha occ. eigenvalues -- -1.08070 -0.78358 -0.73633 -0.63457 -0.55430 Alpha occ. eigenvalues -- -0.51694 -0.47868 -0.45405 -0.40926 -0.39329 Alpha occ. eigenvalues -- -0.38123 -0.35296 -0.27175 -0.22411 Alpha virt. eigenvalues -- 0.01216 0.04707 0.11812 0.12184 0.13642 Alpha virt. eigenvalues -- 0.14305 0.16800 0.19713 0.24112 0.30542 Alpha virt. eigenvalues -- 0.33798 0.36828 0.48628 0.50245 0.53562 Alpha virt. eigenvalues -- 0.56109 0.58556 0.60924 0.61871 0.62941 Alpha virt. eigenvalues -- 0.66698 0.68077 0.68536 0.84588 0.85081 Alpha virt. eigenvalues -- 0.86083 0.87415 0.91704 0.93379 0.95172 Alpha virt. eigenvalues -- 1.03844 1.04044 1.09766 1.11500 1.16054 Alpha virt. eigenvalues -- 1.19523 1.32997 1.40072 1.44680 1.50883 Alpha virt. eigenvalues -- 1.61581 1.65105 1.71271 1.73682 1.80066 Alpha virt. eigenvalues -- 1.84997 1.92758 1.96951 1.98332 2.10984 Alpha virt. eigenvalues -- 2.15759 2.21248 2.25945 2.27723 2.33767 Alpha virt. eigenvalues -- 2.45298 2.56270 2.58681 2.64038 2.71813 Alpha virt. eigenvalues -- 2.80108 3.01456 3.10844 4.02307 4.10485 Alpha virt. eigenvalues -- 4.13758 4.29460 4.36846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.635905 0.352926 0.667914 -0.028042 -0.018954 -0.038696 2 H 0.352926 0.587949 -0.056484 0.005228 -0.002329 -0.002477 3 C 0.667914 -0.056484 5.084395 0.362122 0.363914 0.002536 4 H -0.028042 0.005228 0.362122 0.549308 -0.034588 0.000192 5 H -0.018954 -0.002329 0.363914 -0.034588 0.535071 -0.000136 6 C -0.038696 -0.002477 0.002536 0.000192 -0.000136 4.629146 7 H 0.004181 0.000046 -0.000333 -0.000014 0.000006 0.384338 8 C -0.007167 0.010217 0.001135 0.000006 0.000004 0.625545 9 H 0.006026 0.001125 0.000264 -0.000004 0.000031 -0.035512 10 H 0.000089 -0.000105 -0.000007 0.000000 0.000000 -0.017021 11 O 0.273264 -0.048391 -0.048452 -0.002441 0.002500 0.305429 7 8 9 10 11 1 C 0.004181 -0.007167 0.006026 0.000089 0.273264 2 H 0.000046 0.010217 0.001125 -0.000105 -0.048391 3 C -0.000333 0.001135 0.000264 -0.000007 -0.048452 4 H -0.000014 0.000006 -0.000004 0.000000 -0.002441 5 H 0.000006 0.000004 0.000031 0.000000 0.002500 6 C 0.384338 0.625545 -0.035512 -0.017021 0.305429 7 H 0.581178 -0.062757 0.004476 -0.003663 -0.047762 8 C -0.062757 5.131087 0.370887 0.362351 -0.046468 9 H 0.004476 0.370887 0.535362 -0.034464 -0.007266 10 H -0.003663 0.362351 -0.034464 0.539423 0.002729 11 O -0.047762 -0.046468 -0.007266 0.002729 8.059286 Mulliken atomic charges: 1 1 C 0.152555 2 H 0.152296 3 C -0.377003 4 H 0.148233 5 H 0.154482 6 C 0.146655 7 H 0.140306 8 C -0.384839 9 H 0.159075 10 H 0.150667 11 O -0.442427 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.304851 2 H 0.000000 3 C -0.074287 4 H 0.000000 5 H 0.000000 6 C 0.286961 7 H 0.000000 8 C -0.075097 9 H 0.000000 10 H 0.000000 11 O -0.442427 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.510637 2 H 0.025956 3 C -0.232179 4 H 0.053591 5 H 0.040189 6 C 0.664146 7 H 0.008027 8 C -0.283485 9 H 0.063190 10 H 0.046304 11 O -0.896378 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.536594 2 H 0.000000 3 C -0.138398 4 H 0.000000 5 H 0.000000 6 C 0.672173 7 H 0.000000 8 C -0.173990 9 H 0.000000 10 H 0.000000 11 O -0.896378 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.6910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3603 Y= 0.8724 Z= 0.2903 Tot= 0.9875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7868 YY= -29.0848 ZZ= -31.8375 XY= -1.5306 XZ= 0.4545 YZ= 0.8966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4496 YY= 0.1516 ZZ= -2.6011 XY= -1.5306 XZ= 0.4545 YZ= 0.8966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7398 YYY= -1.8808 ZZZ= 0.9704 XYY= 1.7965 XXY= -0.6290 XXZ= -1.8620 XZZ= -1.9251 YZZ= -1.6846 YYZ= 0.3940 XYZ= -2.7075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.3851 YYYY= -102.3443 ZZZZ= -44.0634 XXXY= -6.7387 XXXZ= 4.8872 YYYX= -3.8417 YYYZ= 0.5142 ZZZX= 1.4460 ZZZY= 1.4739 XXYY= -90.2516 XXZZ= -94.8001 YYZZ= -25.0724 XXYZ= 3.1506 YYXZ= -0.9223 ZZXY= -0.0409 N-N= 1.610560486752D+02 E-N=-8.600173726516D+02 KE= 2.290206927429D+02 Exact polarizability: 69.960 2.182 41.926 4.175 1.916 23.781 Approx polarizability: 93.131 7.055 66.021 7.926 1.519 33.571 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332813 0.000559348 0.000306767 2 1 -0.000083007 0.000043374 -0.000136609 3 6 -0.000033214 -0.000062080 0.000401486 4 1 -0.000005271 0.000023805 -0.000176535 5 1 0.000084562 0.000026750 -0.000156133 6 6 0.000602419 0.000922808 -0.000095092 7 1 0.000100823 -0.000097298 0.000068735 8 6 -0.000157859 -0.000537627 -0.000087261 9 1 0.000150446 0.000035243 0.000039872 10 1 -0.000009984 0.000148094 0.000025048 11 8 -0.000316103 -0.001062415 -0.000190278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062415 RMS 0.000332928 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 161.0560486752 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 161.0560486752 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) = -231.196124855 A.U. after 10 cycles Convg = 0.2181D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19408 -10.24729 -10.24492 -10.17849 -10.17797 Alpha occ. eigenvalues -- -1.08057 -0.78399 -0.73701 -0.63484 -0.55556 Alpha occ. eigenvalues -- -0.51702 -0.47909 -0.45462 -0.40972 -0.39372 Alpha occ. eigenvalues -- -0.38141 -0.35318 -0.27227 -0.22457 Alpha virt. eigenvalues -- 0.01153 0.04654 0.11635 0.12069 0.13526 Alpha virt. eigenvalues -- 0.14420 0.16669 0.19530 0.24057 0.30456 Alpha virt. eigenvalues -- 0.33746 0.36738 0.48549 0.50222 0.53535 Alpha virt. eigenvalues -- 0.56071 0.58364 0.60963 0.61907 0.62928 Alpha virt. eigenvalues -- 0.66589 0.68015 0.68462 0.84468 0.85081 Alpha virt. eigenvalues -- 0.86030 0.87216 0.91665 0.93292 0.95077 Alpha virt. eigenvalues -- 1.03989 1.04082 1.09770 1.11447 1.16006 Alpha virt. eigenvalues -- 1.19405 1.32999 1.40140 1.44626 1.50847 Alpha virt. eigenvalues -- 1.61576 1.65100 1.71228 1.73657 1.80039 Alpha virt. eigenvalues -- 1.84977 1.92701 1.96916 1.98249 2.10921 Alpha virt. eigenvalues -- 2.15712 2.21208 2.25926 2.27661 2.33732 Alpha virt. eigenvalues -- 2.45244 2.56245 2.58638 2.64044 2.71752 Alpha virt. eigenvalues -- 2.80059 3.01451 3.10835 4.02370 4.10412 Alpha virt. eigenvalues -- 4.13702 4.29392 4.36806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.638245 0.350184 0.666651 -0.026511 -0.020608 -0.038345 2 H 0.350184 0.605167 -0.058724 0.005217 -0.002388 -0.002583 3 C 0.666651 -0.058724 5.084685 0.363656 0.362894 0.002616 4 H -0.026511 0.005217 0.363656 0.533703 -0.034126 0.000183 5 H -0.020608 -0.002388 0.362894 -0.034126 0.545545 -0.000140 6 C -0.038345 -0.002583 0.002616 0.000183 -0.000140 4.624398 7 H 0.004163 0.000043 -0.000327 -0.000014 0.000006 0.385487 8 C -0.007878 0.010788 0.001124 0.000007 0.000004 0.624768 9 H 0.006010 0.001169 0.000275 -0.000004 0.000032 -0.035259 10 H 0.000093 -0.000117 -0.000008 0.000000 0.000000 -0.016378 11 O 0.274426 -0.049205 -0.048261 -0.002430 0.002550 0.306292 7 8 9 10 11 1 C 0.004163 -0.007878 0.006010 0.000093 0.274426 2 H 0.000043 0.010788 0.001169 -0.000117 -0.049205 3 C -0.000327 0.001124 0.000275 -0.000008 -0.048261 4 H -0.000014 0.000007 -0.000004 0.000000 -0.002430 5 H 0.000006 0.000004 0.000032 0.000000 0.002550 6 C 0.385487 0.624768 -0.035259 -0.016378 0.306292 7 H 0.571564 -0.062552 0.004465 -0.003598 -0.046887 8 C -0.062552 5.135510 0.369691 0.361997 -0.046371 9 H 0.004465 0.369691 0.543365 -0.035357 -0.007322 10 H -0.003598 0.361997 -0.035357 0.541344 0.002721 11 O -0.046887 -0.046371 -0.007322 0.002721 8.052240 Mulliken atomic charges: 1 1 C 0.153571 2 H 0.140449 3 C -0.374581 4 H 0.160320 5 H 0.146233 6 C 0.148961 7 H 0.147651 8 C -0.387087 9 H 0.152935 10 H 0.149303 11 O -0.437754 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.294020 2 H 0.000000 3 C -0.068028 4 H 0.000000 5 H 0.000000 6 C 0.296612 7 H 0.000000 8 C -0.084849 9 H 0.000000 10 H 0.000000 11 O -0.437754 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.510572 2 H 0.018122 3 C -0.230150 4 H 0.062759 5 H 0.034233 6 C 0.667649 7 H 0.014332 8 C -0.287975 9 H 0.058684 10 H 0.044677 11 O -0.892903 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.528694 2 H 0.000000 3 C -0.133158 4 H 0.000000 5 H 0.000000 6 C 0.681981 7 H 0.000000 8 C -0.184614 9 H 0.000000 10 H 0.000000 11 O -0.892903 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.7260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3300 Y= 0.6617 Z= 0.1668 Tot= 0.7580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7670 YY= -29.1423 ZZ= -31.8467 XY= -1.5580 XZ= 0.5470 YZ= 0.8796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4850 YY= 0.1097 ZZ= -2.5947 XY= -1.5580 XZ= 0.5470 YZ= 0.8796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4738 YYY= -2.4671 ZZZ= 0.7526 XYY= 1.8167 XXY= -1.3992 XXZ= -2.2813 XZZ= -2.0001 YZZ= -1.8448 YYZ= 0.2718 XYZ= -2.7230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.6377 YYYY= -102.6169 ZZZZ= -44.1072 XXXY= -6.4469 XXXZ= 5.5911 YYYX= -4.0812 YYYZ= 0.4639 ZZZX= 1.6628 ZZZY= 1.4284 XXYY= -90.4471 XXZZ= -94.6019 YYZZ= -25.1418 XXYZ= 3.1845 YYXZ= -0.7890 ZZXY= -0.0010 N-N= 1.610560486752D+02 E-N=-8.599983144341D+02 KE= 2.290191509684D+02 Exact polarizability: 70.060 2.125 41.940 4.118 1.927 23.797 Approx polarizability: 93.294 6.961 66.078 7.883 1.550 33.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238417 -0.000259743 -0.000316487 2 1 0.000151569 0.000179402 -0.000044951 3 6 -0.000021522 -0.000280603 0.000468878 4 1 0.000037304 0.000197171 -0.000183160 5 1 -0.000002530 0.000105026 -0.000184409 6 6 0.000153860 0.000160866 -0.000112219 7 1 0.000006924 -0.000036623 -0.000232182 8 6 -0.000086519 0.000003345 0.000730159 9 1 0.000042817 -0.000029417 -0.000312145 10 1 0.000005260 -0.000011377 -0.000260502 11 8 -0.000048746 -0.000028048 0.000447017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730159 RMS 0.000228882 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 161.0560486752 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 161.0560486752 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) = -231.196542726 A.U. after 9 cycles Convg = 0.9995D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19434 -10.24785 -10.24443 -10.17875 -10.17870 Alpha occ. eigenvalues -- -1.08075 -0.78418 -0.73740 -0.63518 -0.55499 Alpha occ. eigenvalues -- -0.51741 -0.47969 -0.45481 -0.41044 -0.39415 Alpha occ. eigenvalues -- -0.38190 -0.35305 -0.27251 -0.22495 Alpha virt. eigenvalues -- 0.01118 0.04637 0.11731 0.12151 0.13488 Alpha virt. eigenvalues -- 0.14143 0.16748 0.19592 0.23973 0.30392 Alpha virt. eigenvalues -- 0.33657 0.36687 0.48560 0.50237 0.53471 Alpha virt. eigenvalues -- 0.56109 0.58476 0.60902 0.61788 0.62829 Alpha virt. eigenvalues -- 0.66541 0.67989 0.68491 0.84511 0.85003 Alpha virt. eigenvalues -- 0.85986 0.87398 0.91604 0.93299 0.94937 Alpha virt. eigenvalues -- 1.03812 1.04103 1.09708 1.11419 1.16035 Alpha virt. eigenvalues -- 1.19441 1.33010 1.40094 1.44613 1.50817 Alpha virt. eigenvalues -- 1.61551 1.65086 1.71159 1.73644 1.80056 Alpha virt. eigenvalues -- 1.84949 1.92694 1.96861 1.98244 2.10897 Alpha virt. eigenvalues -- 2.15663 2.21181 2.25874 2.27634 2.33699 Alpha virt. eigenvalues -- 2.45235 2.56221 2.58613 2.64008 2.71734 Alpha virt. eigenvalues -- 2.80047 3.01442 3.10817 4.02352 4.10383 Alpha virt. eigenvalues -- 4.13651 4.29385 4.36794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.632249 0.353200 0.667127 -0.027146 -0.019074 -0.038382 2 H 0.353200 0.587429 -0.057286 0.005220 -0.002312 -0.002706 3 C 0.667127 -0.057286 5.087931 0.361757 0.363236 0.002449 4 H -0.027146 0.005220 0.361757 0.548610 -0.034969 0.000193 5 H -0.019074 -0.002312 0.363236 -0.034969 0.540338 -0.000137 6 C -0.038382 -0.002706 0.002449 0.000193 -0.000137 4.623416 7 H 0.004182 0.000041 -0.000327 -0.000014 0.000006 0.385729 8 C -0.007484 0.010179 0.001129 0.000007 0.000004 0.624398 9 H 0.006244 0.001173 0.000263 -0.000004 0.000033 -0.035349 10 H 0.000098 -0.000097 -0.000007 0.000000 0.000000 -0.016001 11 O 0.274113 -0.047854 -0.048359 -0.002415 0.002514 0.307276 7 8 9 10 11 1 C 0.004182 -0.007484 0.006244 0.000098 0.274113 2 H 0.000041 0.010179 0.001173 -0.000097 -0.047854 3 C -0.000327 0.001129 0.000263 -0.000007 -0.048359 4 H -0.000014 0.000007 -0.000004 0.000000 -0.002415 5 H 0.000006 0.000004 0.000033 0.000000 0.002514 6 C 0.385729 0.624398 -0.035349 -0.016001 0.307276 7 H 0.568997 -0.062617 0.004487 -0.003595 -0.046722 8 C -0.062617 5.137699 0.369057 0.361974 -0.046664 9 H 0.004487 0.369057 0.547869 -0.035756 -0.007384 10 H -0.003595 0.361974 -0.035756 0.541420 0.002718 11 O -0.046722 -0.046664 -0.007384 0.002718 8.051747 Mulliken atomic charges: 1 1 C 0.154872 2 H 0.153012 3 C -0.377914 4 H 0.148761 5 H 0.150362 6 C 0.149112 7 H 0.149832 8 C -0.387684 9 H 0.149367 10 H 0.149247 11 O -0.438969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.307884 2 H 0.000000 3 C -0.078790 4 H 0.000000 5 H 0.000000 6 C 0.298944 7 H 0.000000 8 C -0.089069 9 H 0.000000 10 H 0.000000 11 O -0.438969 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.513316 2 H 0.026386 3 C -0.234327 4 H 0.053692 5 H 0.036764 6 C 0.669366 7 H 0.016054 8 C -0.289675 9 H 0.056309 10 H 0.044515 11 O -0.892401 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.539702 2 H 0.000000 3 C -0.143871 4 H 0.000000 5 H 0.000000 6 C 0.685421 7 H 0.000000 8 C -0.188851 9 H 0.000000 10 H 0.000000 11 O -0.892401 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 468.8471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3698 Y= 0.6802 Z= 0.3952 Tot= 0.8693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9464 YY= -29.1294 ZZ= -31.8431 XY= -1.6612 XZ= 0.4728 YZ= 0.9190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3599 YY= 0.1769 ZZ= -2.5368 XY= -1.6612 XZ= 0.4728 YZ= 0.9190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8955 YYY= -2.4377 ZZZ= 1.1254 XYY= 1.8213 XXY= -1.3065 XXZ= -1.5513 XZZ= -1.9387 YZZ= -1.7952 YYZ= 0.4933 XYZ= -2.6969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.1657 YYYY= -102.5756 ZZZZ= -44.0719 XXXY= -7.1657 XXXZ= 4.9502 YYYX= -4.3877 YYYZ= 0.5747 ZZZX= 1.4669 ZZZY= 1.5172 XXYY= -90.5394 XXZZ= -94.9890 YYZZ= -25.1112 XXYZ= 3.2619 YYXZ= -0.8316 ZZXY= -0.1299 N-N= 1.610560486752D+02 E-N=-8.599879919949D+02 KE= 2.290183772080D+02 Exact polarizability: 70.088 2.193 41.924 4.163 1.920 23.773 Approx polarizability: 93.303 7.019 66.020 7.917 1.531 33.551 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234637 0.000209181 0.000326239 2 1 -0.000145646 -0.000129185 0.000081956 3 6 0.000075174 0.000332849 -0.000413835 4 1 -0.000092068 -0.000208325 0.000147281 5 1 -0.000012109 -0.000120674 0.000160014 6 6 -0.000096231 -0.000103243 0.000091964 7 1 0.000010523 0.000039446 0.000233653 8 6 0.000027414 -0.000115471 -0.000731195 9 1 -0.000010692 0.000084438 0.000296865 10 1 -0.000001362 0.000043978 0.000267374 11 8 0.000010360 -0.000032993 -0.000460316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731195 RMS 0.000224735 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 7.6595281602D-04 Isotropic polarizability= 45.27 Bohr**3. 1 2 3 1 0.700822D+02 2 0.215892D+01 0.419321D+02 3 0.414022D+01 0.192338D+01 0.237845D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.1369929670D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 32 D= 1.0738321125D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4948674253D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.699313D+02 K= 2 block: 1 2 1 0.607265D+02 2 -0.126040D+02 0.341435D+01 K= 3 block: 1 2 3 1 -0.735842D+01 2 -0.179547D+02 0.410009D+01 3 -0.121420D+02 0.195038D+01 0.645911D+01 Full mass-weighted force constant matrix: Low frequencies --- 0.0009 0.0010 0.0010 3.9321 10.3764 19.1105 Low frequencies --- 95.3005 206.9549 282.2276 Diagonal vibrational polarizability: 12.8679050 2.2750163 7.3325645 Diagonal vibrational hyperpolarizability: 116.3811483 2.3057491 20.7090338 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 -- 95.2854 206.9529 282.2270 Red. masses -- 2.6212 1.8864 2.3560 Frc consts -- 0.0140 0.0476 0.1106 IR Inten -- 0.2679 8.9515 1.4510 Raman Activ -- 10.5646 5.9639 4.2524 Depolar (P) -- 0.7012 0.7463 0.5880 Depolar (U) -- 0.8243 0.8547 0.7406 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.16 0.02 -0.06 -0.01 0.13 0.01 -0.16 2 1 -0.08 -0.29 0.44 0.07 -0.15 0.08 0.30 0.16 -0.43 3 6 0.13 0.13 -0.14 -0.01 0.06 0.06 0.05 0.08 0.06 4 1 0.24 0.34 -0.45 -0.10 0.18 -0.04 -0.25 -0.06 0.36 5 1 0.11 0.10 -0.09 0.04 0.05 0.23 0.27 0.31 -0.05 6 6 -0.01 0.00 -0.02 0.02 0.01 0.17 -0.01 -0.03 -0.02 7 1 0.07 0.05 -0.07 0.05 0.08 0.62 0.10 0.03 -0.09 8 6 -0.14 0.05 -0.09 -0.04 0.00 -0.06 -0.18 0.07 0.08 9 1 -0.25 -0.01 -0.05 -0.11 -0.12 -0.54 -0.30 0.00 0.13 10 1 -0.15 0.16 -0.21 -0.05 0.13 0.24 -0.19 0.23 0.06 11 8 0.01 -0.09 0.10 0.01 -0.02 -0.16 0.01 -0.13 0.03 4 5 6 A A A Frequencies -- 455.5697 593.6834 720.0057 Red. masses -- 2.5869 2.0733 1.5760 Frc consts -- 0.3163 0.4306 0.4814 IR Inten -- 2.3556 2.6042 1.3356 Raman Activ -- 1.9917 3.7509 8.4889 Depolar (P) -- 0.4126 0.5646 0.6213 Depolar (U) -- 0.5841 0.7217 0.7664 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.18 0.07 0.05 -0.03 0.07 0.02 -0.02 0.00 2 1 0.13 0.13 0.11 0.25 0.01 -0.09 0.04 -0.02 -0.01 3 6 0.15 -0.10 0.01 0.10 -0.02 0.01 0.03 -0.01 0.01 4 1 0.58 -0.28 0.01 0.20 -0.20 0.17 0.01 -0.07 0.08 5 1 -0.18 -0.36 -0.14 0.08 0.06 -0.28 0.07 0.06 -0.10 6 6 -0.05 -0.09 -0.01 -0.16 0.13 -0.02 -0.02 0.03 0.19 7 1 -0.09 -0.12 0.06 -0.06 0.21 0.12 -0.02 -0.01 -0.23 8 6 -0.15 -0.06 0.02 0.05 0.06 -0.01 -0.02 0.00 -0.03 9 1 -0.31 -0.18 -0.08 0.48 0.30 -0.18 0.01 0.09 0.45 10 1 -0.16 0.14 0.11 0.09 -0.40 0.24 -0.01 -0.15 -0.80 11 8 -0.05 0.10 -0.08 -0.09 -0.11 -0.03 -0.01 0.01 -0.09 7 8 9 A A A Frequencies -- 735.3447 851.6901 870.2833 Red. masses -- 1.5250 1.3654 1.4260 Frc consts -- 0.4859 0.5835 0.6363 IR Inten -- 3.9900 52.6972 37.2164 Raman Activ -- 8.6925 1.8718 1.5083 Depolar (P) -- 0.7255 0.6474 0.5442 Depolar (U) -- 0.8409 0.7859 0.7048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.15 -0.01 0.00 0.01 -0.03 0.00 0.05 2 1 0.03 0.16 -0.17 0.03 0.01 -0.03 0.06 0.04 -0.05 3 6 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.02 0.12 -0.12 4 1 -0.10 -0.25 0.33 0.01 -0.01 0.01 -0.08 -0.41 0.54 5 1 0.16 0.41 -0.66 -0.04 -0.02 0.01 -0.35 -0.41 0.43 6 6 0.06 -0.03 -0.02 0.00 0.00 -0.06 0.04 0.00 0.01 7 1 0.02 -0.06 -0.01 0.00 0.01 0.06 0.05 0.00 -0.01 8 6 0.02 -0.01 0.00 0.01 0.03 0.17 0.03 0.01 -0.01 9 1 -0.15 -0.12 -0.05 0.00 -0.12 -0.70 -0.03 -0.01 0.06 10 1 0.00 0.21 0.10 0.02 -0.09 -0.67 0.02 0.10 0.00 11 8 0.02 0.04 -0.06 0.00 -0.01 0.00 -0.02 -0.05 -0.01 10 11 12 A A A Frequencies -- 883.9461 991.0693 1004.5692 Red. masses -- 2.1701 1.1209 1.1554 Frc consts -- 0.9990 0.6487 0.6870 IR Inten -- 24.0116 30.6662 5.6355 Raman Activ -- 2.7545 2.5720 3.4241 Depolar (P) -- 0.2243 0.4334 0.7500 Depolar (U) -- 0.3664 0.6047 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 -0.02 0.01 0.03 -0.03 0.03 0.04 -0.07 2 1 0.12 -0.05 0.09 -0.18 -0.23 0.37 -0.24 -0.35 0.55 3 6 -0.12 0.05 0.09 0.00 0.00 0.00 0.02 -0.01 0.00 4 1 0.52 0.03 -0.22 -0.09 -0.15 0.22 -0.14 -0.19 0.29 5 1 -0.46 -0.06 -0.46 0.06 0.09 -0.11 0.12 0.12 -0.11 6 6 0.10 -0.01 0.01 0.00 -0.01 -0.09 -0.01 0.02 0.05 7 1 0.17 0.03 0.03 0.03 0.10 0.70 -0.07 -0.07 -0.44 8 6 0.08 0.05 -0.01 -0.01 0.00 0.01 0.04 0.01 0.00 9 1 -0.06 -0.02 0.10 0.00 0.05 0.34 -0.06 -0.10 -0.28 10 1 0.07 0.26 -0.09 0.00 -0.06 -0.20 0.03 0.14 0.13 11 8 -0.04 -0.17 -0.02 0.01 0.00 0.00 -0.03 -0.01 0.01 13 14 15 A A A Frequencies -- 1023.2131 1148.5730 1257.0258 Red. masses -- 1.8296 2.1336 3.9240 Frc consts -- 1.1286 1.6584 3.6532 IR Inten -- 38.5777 14.1509 282.7973 Raman Activ -- 3.6951 2.0920 2.0283 Depolar (P) -- 0.7218 0.3789 0.1547 Depolar (U) -- 0.8385 0.5496 0.2679 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.04 0.19 0.11 0.03 -0.16 -0.08 2 1 0.04 0.10 -0.17 -0.29 0.35 0.07 0.02 -0.19 -0.03 3 6 0.08 -0.06 -0.01 0.03 -0.11 -0.06 0.03 0.03 0.04 4 1 -0.09 0.12 -0.13 -0.46 0.15 -0.10 0.30 -0.10 0.05 5 1 0.27 0.02 0.22 0.37 0.10 0.24 0.01 0.01 -0.02 6 6 -0.02 0.03 -0.02 0.11 -0.06 0.01 0.27 -0.15 0.01 7 1 -0.26 -0.09 0.21 0.36 0.09 -0.04 0.04 -0.30 0.03 8 6 0.16 0.03 0.00 -0.03 0.04 0.00 -0.08 0.14 -0.02 9 1 -0.31 -0.23 0.15 0.20 0.18 -0.04 0.48 0.48 -0.10 10 1 0.11 0.64 -0.15 -0.01 -0.15 0.01 -0.04 -0.23 0.04 11 8 -0.16 -0.01 0.01 -0.06 -0.10 -0.05 -0.24 0.12 0.04 16 17 18 A A A Frequencies -- 1342.9588 1380.1998 1442.6724 Red. masses -- 1.2000 1.2273 1.2015 Frc consts -- 1.2752 1.3775 1.4733 IR Inten -- 4.3787 52.9017 24.7102 Raman Activ -- 34.0505 14.7913 10.4854 Depolar (P) -- 0.3072 0.6348 0.6421 Depolar (U) -- 0.4700 0.7766 0.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.01 -0.02 -0.01 -0.10 0.03 -0.02 2 1 0.73 -0.33 0.10 0.32 -0.18 0.01 0.27 -0.17 0.01 3 6 -0.06 -0.05 -0.06 -0.01 -0.01 -0.01 -0.04 -0.01 -0.02 4 1 -0.42 0.11 -0.06 -0.04 0.00 -0.01 0.48 -0.25 0.02 5 1 -0.11 -0.07 -0.10 0.01 0.00 0.00 0.44 0.27 0.36 6 6 0.00 -0.04 0.01 0.02 0.05 -0.01 -0.04 -0.04 0.01 7 1 -0.19 -0.15 0.03 0.69 0.47 -0.09 0.11 0.05 -0.01 8 6 0.00 0.03 -0.01 0.01 -0.07 0.01 0.00 -0.02 0.00 9 1 0.13 0.12 0.01 -0.23 -0.23 0.03 0.24 0.14 -0.02 10 1 -0.01 0.11 -0.03 0.01 -0.15 0.03 -0.02 0.30 -0.05 11 8 0.01 0.02 0.01 -0.07 0.05 0.02 0.04 0.00 0.00 19 20 21 A A A Frequencies -- 1461.2004 1712.2845 1733.9872 Red. masses -- 1.1858 4.2663 4.5554 Frc consts -- 1.4916 7.3697 8.0699 IR Inten -- 1.1005 164.8590 92.4618 Raman Activ -- 6.0268 20.0004 40.3077 Depolar (P) -- 0.4511 0.1716 0.1612 Depolar (U) -- 0.6217 0.2930 0.2776 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.05 0.01 0.02 0.40 -0.05 0.11 2 1 -0.21 0.08 0.00 0.02 0.03 0.04 -0.30 0.38 0.13 3 6 0.02 0.02 0.02 -0.05 -0.01 -0.02 -0.35 0.00 -0.13 4 1 -0.18 0.11 0.01 0.03 -0.05 -0.03 0.30 -0.34 -0.14 5 1 -0.22 -0.13 -0.18 0.04 0.06 0.05 0.10 0.33 0.27 6 6 -0.07 -0.06 0.01 0.23 0.33 -0.04 -0.06 -0.04 0.01 7 1 0.34 0.19 -0.03 -0.49 -0.04 0.00 0.06 0.04 0.01 8 6 0.00 -0.05 0.01 -0.16 -0.31 0.04 0.03 0.04 -0.01 9 1 0.45 0.24 -0.05 0.50 0.03 -0.02 -0.06 -0.01 0.00 10 1 -0.04 0.60 -0.09 -0.25 0.37 -0.04 0.04 -0.01 0.00 11 8 0.00 0.02 0.00 -0.05 -0.04 0.00 -0.03 0.01 -0.01 22 23 24 A A A Frequencies -- 3174.9807 3194.1128 3195.8920 Red. masses -- 1.0796 1.0621 1.0686 Frc consts -- 6.4123 6.3845 6.4305 IR Inten -- 10.7334 0.8294 4.5606 Raman Activ -- 20.1964 26.9199 152.4288 Depolar (P) -- 0.7395 0.6771 0.0798 Depolar (U) -- 0.8502 0.8074 0.1478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 0.01 0.01 0.01 -0.02 -0.02 -0.02 2 1 0.32 0.64 0.55 -0.06 -0.12 -0.10 0.13 0.25 0.21 3 6 -0.02 0.00 0.00 -0.04 0.00 -0.02 0.04 0.01 0.02 4 1 0.07 0.18 0.15 0.14 0.35 0.30 -0.16 -0.38 -0.32 5 1 0.20 -0.23 -0.08 0.27 -0.30 -0.11 -0.27 0.31 0.11 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 7 1 -0.01 0.02 0.00 -0.09 0.14 -0.02 -0.09 0.15 -0.02 8 6 0.00 0.01 0.00 -0.02 -0.04 0.01 -0.02 -0.04 0.01 9 1 0.06 -0.10 0.02 -0.28 0.44 -0.07 -0.23 0.36 -0.06 10 1 -0.06 0.00 0.00 0.51 0.03 0.00 0.45 0.03 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3221.4641 3279.0909 3280.4413 Red. masses -- 1.0962 1.1167 1.1179 Frc consts -- 6.7029 7.0747 7.0877 IR Inten -- 11.7872 8.7764 8.3393 Raman Activ -- 134.3232 60.0048 65.4749 Depolar (P) -- 0.2601 0.5857 0.7398 Depolar (U) -- 0.4128 0.7387 0.8504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 1 -0.02 -0.05 -0.04 -0.01 -0.01 -0.01 -0.03 -0.06 -0.05 3 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.08 0.05 4 1 0.00 0.00 0.00 0.04 0.10 0.09 -0.21 -0.46 -0.40 5 1 0.00 0.00 0.00 -0.10 0.11 0.04 0.47 -0.52 -0.18 6 6 0.04 -0.08 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.50 0.81 -0.09 0.07 -0.11 0.01 0.01 -0.02 0.00 8 6 0.00 0.03 0.00 -0.09 0.04 -0.01 -0.02 0.01 0.00 9 1 0.14 -0.22 0.03 0.34 -0.55 0.09 0.07 -0.12 0.02 10 1 -0.07 -0.01 0.00 0.70 0.06 0.00 0.15 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Molecular mass: 70.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 111.05904 574.12061 659.43093 X 0.99999 -0.00191 0.00487 Y 0.00175 0.99947 0.03259 Z -0.00493 -0.03258 0.99946 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77989 0.15086 0.13135 Rotational constants (GHZ): 16.25029 3.14349 2.73682 Zero-point vibrational energy 236494.1 (Joules/Mol) 56.52344 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.09 297.76 406.06 655.46 854.18 (Kelvin) 1035.93 1058.00 1225.39 1252.14 1271.80 1425.93 1445.35 1472.17 1652.54 1808.58 1932.22 1985.80 2075.68 2102.34 2463.59 2494.82 4568.08 4595.61 4598.17 4634.96 4717.87 4719.82 Zero-point correction= 0.090076 (Hartree/Particle) Thermal correction to Energy= 0.095629 Thermal correction to Enthalpy= 0.096573 Thermal correction to Gibbs Free Energy= 0.061535 Sum of electronic and zero-point Energies= -231.106215 Sum of electronic and thermal Energies= -231.100662 Sum of electronic and thermal Enthalpies= -231.099718 Sum of electronic and thermal Free Energies= -231.134756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.008 19.042 73.744 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.657 Rotational 0.889 2.981 25.245 Vibrational 58.231 13.081 9.842 Vibration 1 0.603 1.953 3.549 Vibration 2 0.641 1.830 2.070 Vibration 3 0.681 1.707 1.520 Vibration 4 0.814 1.349 0.779 Vibration 5 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.496267D-28 -28.304284 -65.173023 Total V=0 0.134165D+14 13.127639 30.227506 Vib (Bot) 0.293437D-40 -40.532485 -93.329497 Vib (Bot) 1 0.215574D+01 0.333596 0.768133 Vib (Bot) 2 0.960882D+00 -0.017330 -0.039904 Vib (Bot) 3 0.680428D+00 -0.167218 -0.385033 Vib (Bot) 4 0.374717D+00 -0.426296 -0.981584 Vib (Bot) 5 0.253147D+00 -0.596628 -1.373786 Vib (V=0) 0.793301D+01 0.899438 2.071032 Vib (V=0) 1 0.271296D+01 0.433444 0.998042 Vib (V=0) 2 0.158319D+01 0.199532 0.459440 Vib (V=0) 3 0.134438D+01 0.128523 0.295935 Vib (V=0) 4 0.112483D+01 0.051087 0.117632 Vib (V=0) 5 0.106043D+01 0.025483 0.058676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230405D+08 7.362492 16.952764 Rotational 0.734023D+05 4.865710 11.203710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006880 0.000005512 -0.000018542 2 1 0.000008688 0.000008560 0.000021968 3 6 -0.000012417 0.000026941 0.000035636 4 1 0.000022135 -0.000010818 -0.000015673 5 1 0.000001564 -0.000012654 -0.000011725 6 6 -0.000014400 -0.000017244 0.000036999 7 1 -0.000006632 -0.000000237 0.000005584 8 6 0.000002892 0.000012179 -0.000063417 9 1 -0.000003985 -0.000011245 0.000030357 10 1 0.000005890 0.000000218 0.000015728 11 8 0.000003145 -0.000001212 -0.000036914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063417 RMS 0.000020002 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000007( 1) 0.000006( 12) -0.000019( 23) 2 H 0.000009( 2) 0.000009( 13) 0.000022( 24) 3 C -0.000012( 3) 0.000027( 14) 0.000036( 25) 4 H 0.000022( 4) -0.000011( 15) -0.000016( 26) 5 H 0.000002( 5) -0.000013( 16) -0.000012( 27) 6 C -0.000014( 6) -0.000017( 17) 0.000037( 28) 7 H -0.000007( 7) 0.000000( 18) 0.000006( 29) 8 C 0.000003( 8) 0.000012( 19) -0.000063( 30) 9 H -0.000004( 9) -0.000011( 20) 0.000030( 31) 10 H 0.000006( 10) 0.000000( 21) 0.000016( 32) 11 O 0.000003( 11) -0.000001( 22) -0.000037( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000063417 RMS 0.000020002 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 --- 0.00098 0.00353 0.00742 0.01984 0.02771 Eigenvalues --- 0.03721 0.04061 0.06480 0.06891 0.06945 Eigenvalues --- 0.08077 0.10478 0.13117 0.15878 0.16342 Eigenvalues --- 0.19171 0.21449 0.31714 0.35239 0.55521 Eigenvalues --- 0.66089 0.77039 0.89513 0.95420 0.99108 Eigenvalues --- 1.49196 1.53349 Angle between quadratic step and forces= 77.07 degrees. Linear search not attempted -- first point. TrRot= -0.000043 0.000025 -0.000088 0.000006 0.000002 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.81120 -0.00001 0.00000 -0.00026 -0.00031 1.81089 Y1 0.51661 0.00001 0.00000 0.00034 0.00039 0.51700 Z1 -0.28271 -0.00002 0.00000 -0.00033 -0.00043 -0.28314 X2 1.85478 0.00001 0.00000 -0.00032 -0.00038 1.85440 Y2 1.51416 0.00001 0.00000 0.00070 0.00074 1.51490 Z2 1.51596 0.00002 0.00000 -0.00045 -0.00055 1.51541 X3 3.85985 -0.00001 0.00000 -0.00007 -0.00011 3.85973 Y3 -0.35094 0.00003 0.00000 -0.00011 -0.00004 -0.35098 Z3 -1.45133 0.00004 0.00000 0.00034 0.00025 -1.45108 X4 3.73440 0.00002 0.00000 0.00066 0.00063 3.73503 Y4 -1.34898 -0.00001 0.00000 -0.00072 -0.00065 -1.34964 Z4 -3.23769 -0.00002 0.00000 0.00057 0.00048 -3.23721 X5 5.71173 0.00000 0.00000 -0.00020 -0.00024 5.71149 Y5 -0.03995 -0.00001 0.00000 -0.00021 -0.00011 -0.04006 Z5 -0.63341 -0.00001 0.00000 0.00064 0.00054 -0.63288 X6 -2.59911 -0.00001 0.00000 -0.00003 -0.00007 -2.59918 Y6 0.12027 -0.00002 0.00000 0.00009 0.00008 0.12036 Z6 0.21027 0.00004 0.00000 0.00001 -0.00008 0.21019 X7 -4.30676 -0.00001 0.00000 -0.00025 -0.00030 -4.30707 Y7 0.57082 0.00000 0.00000 0.00060 0.00057 0.57139 Z7 -0.83349 0.00001 0.00000 0.00058 0.00049 -0.83299 X8 -2.61876 0.00000 0.00000 0.00036 0.00033 -2.61844 Y8 -0.55574 0.00001 0.00000 -0.00028 -0.00029 -0.55603 Z8 2.63872 -0.00006 0.00000 -0.00014 -0.00023 2.63849 X9 -0.92975 0.00000 0.00000 0.00021 0.00019 -0.92956 Y9 -1.09075 -0.00001 0.00000 -0.00090 -0.00089 -1.09164 Z9 3.66789 0.00003 0.00000 -0.00014 -0.00022 3.66767 X10 -4.40305 0.00001 0.00000 0.00060 0.00057 -4.40249 Y10 -0.61598 0.00000 0.00000 0.00008 0.00005 -0.61594 Z10 3.64234 0.00002 0.00000 0.00034 0.00026 3.64260 X11 -0.54755 0.00000 0.00000 -0.00025 -0.00030 -0.54784 Y11 0.32868 0.00000 0.00000 0.00013 0.00014 0.32883 Z11 -1.35141 -0.00004 0.00000 -0.00043 -0.00051 -1.35192 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-3.115912D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 05:12:59 2010.