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= 1452. 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 10-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; ----------------------- 1-Butene (CH2=CHCH2CH3) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.71721 0.37256 0.2716 H 0.77283 0.66289 1.32298 C 1.84332 0.06986 -0.37524 H 1.83781 -0.22798 -1.42223 H 2.81413 0.10991 0.11182 C -0.66548 0.33478 -0.32125 H -1.10942 1.34046 -0.27098 H -0.60186 0.07447 -1.38545 C -1.59676 -0.65181 0.4036 H -1.68622 -0.40322 1.4681 H -2.60343 -0.63307 -0.02918 H -1.21356 -1.67577 0.33272 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 0.717211 0.372556 0.271598 2 1 0 0.772825 0.662892 1.322976 3 6 0 1.843322 0.069862 -0.375244 4 1 0 1.837808 -0.227984 -1.422225 5 1 0 2.814131 0.109908 0.111816 6 6 0 -0.665483 0.334780 -0.321248 7 1 0 -1.109417 1.340456 -0.270976 8 1 0 -0.601863 0.074473 -1.385448 9 6 0 -1.596764 -0.651812 0.403598 10 1 0 -1.686217 -0.403222 1.468101 11 1 0 -2.603425 -0.633069 -0.029179 12 1 0 -1.213561 -1.675767 0.332717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092147 0.000000 3 C 1.333474 2.093227 0.000000 4 H 2.117881 3.076358 1.088537 0.000000 5 H 2.119336 2.437136 1.086877 1.849502 0.000000 6 C 1.504904 2.209041 2.523330 2.792010 3.513662 7 H 2.137239 2.557853 3.216201 3.531503 4.129771 8 H 2.138834 3.093795 2.645650 2.458623 3.729889 9 C 2.534016 2.861583 3.600222 3.912742 4.485683 10 H 2.794623 2.684129 4.009909 4.561079 4.728207 11 H 3.482582 3.860946 4.515244 4.672175 5.470083 12 H 2.815536 3.224232 3.590677 3.806146 4.411319 6 7 8 9 10 6 C 0.000000 7 H 1.100449 0.000000 8 H 1.097420 1.761356 0.000000 9 C 1.538198 2.159095 2.172097 0.000000 10 H 2.188222 2.529328 3.089783 1.096798 0.000000 11 H 2.185786 2.487032 2.519193 1.095907 1.770860 12 H 2.184115 3.077806 2.527766 1.095606 1.769709 11 12 11 H 0.000000 12 H 1.774798 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723486 -0.295615 0.340788 2 1 0 0.672877 -1.222012 0.916993 3 6 0 1.861430 0.017590 -0.279807 4 1 0 1.958793 0.928175 -0.868251 5 1 0 2.740613 -0.618925 -0.223350 6 6 0 -0.540278 0.520826 0.308197 7 1 0 -0.801189 0.826652 1.332592 8 1 0 -0.366439 1.444337 -0.258581 9 6 0 -1.729038 -0.246821 -0.294812 10 1 0 -1.930132 -1.168757 0.264260 11 1 0 -2.640734 0.360988 -0.275064 12 1 0 -1.527390 -0.526339 -1.334792 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6186314 4.1176969 4.0243010 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.367189673235 -0.558630702811 0.643995129123 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 1.367189673235 -0.558630702811 0.643995129123 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 1.367189673235 -0.558630702811 0.643995129123 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.367189673235 -0.558630702811 0.643995129123 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.271552762024 -2.309267653130 1.732864808917 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 1.271552762024 -2.309267653130 1.732864808917 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.517593336106 0.033240242142 -0.528758188599 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 3.517593336106 0.033240242142 -0.528758188599 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 3.517593336106 0.033240242142 -0.528758188599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.517593336106 0.033240242142 -0.528758188599 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.701582416734 1.753997247118 -1.640756460675 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 3.701582416734 1.753997247118 -1.640756460675 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 5.179008557540 -1.169598632799 -0.422070630773 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 5.179008557540 -1.169598632799 -0.422070630773 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.020977058471 0.984218604720 0.582407430469 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 -1.020977058471 0.984218604720 0.582407430469 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 -1.020977058471 0.984218604720 0.582407430469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.020977058471 0.984218604720 0.582407430469 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.514027346079 1.562145508193 2.518232997283 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 -1.514027346079 1.562145508193 2.518232997283 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.692470120023 2.729401985359 -0.488648204439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.692470120023 2.729401985359 -0.488648204439 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -3.267407931896 -0.466424844947 -0.557113430228 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 -3.267407931896 -0.466424844947 -0.557113430228 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 -3.267407931896 -0.466424844947 -0.557113430228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -3.267407931896 -0.466424844947 -0.557113430228 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.647420406379 -2.208630010108 0.499379723491 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 -3.647420406379 -2.208630010108 0.499379723491 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -4.990264460929 0.682169045798 -0.519796065721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -4.990264460929 0.682169045798 -0.519796065721 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -2.886349516734 -0.994637285051 -2.522391812668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -2.886349516734 -0.994637285051 -2.522391812668 0.1612777588D+00 0.1000000000D+01 There are 76 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7902249291 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 5071774. 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) = -157.221066970 A.U. after 13 cycles Convg = 0.5504D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4714294. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 35 vectors were produced by pass 4. 9 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 190 with in-core refinement. Isotropic polarizability for W= 0.000000 42.44 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18505 -10.18433 -10.17559 -10.17347 -0.79274 Alpha occ. eigenvalues -- -0.72176 -0.62267 -0.54854 -0.46473 -0.43591 Alpha occ. eigenvalues -- -0.41942 -0.37764 -0.36828 -0.33952 -0.33003 Alpha occ. eigenvalues -- -0.24987 Alpha virt. eigenvalues -- 0.02587 0.10871 0.12818 0.13704 0.15895 Alpha virt. eigenvalues -- 0.17904 0.18077 0.18770 0.20012 0.23551 Alpha virt. eigenvalues -- 0.30250 0.37608 0.50089 0.52321 0.53168 Alpha virt. eigenvalues -- 0.55738 0.58770 0.60393 0.63738 0.67868 Alpha virt. eigenvalues -- 0.69356 0.74067 0.80110 0.83849 0.85909 Alpha virt. eigenvalues -- 0.87946 0.89953 0.90465 0.93391 0.95663 Alpha virt. eigenvalues -- 0.97637 1.01537 1.09957 1.20582 1.30979 Alpha virt. eigenvalues -- 1.40406 1.46912 1.56734 1.62927 1.69464 Alpha virt. eigenvalues -- 1.81775 1.89964 1.94453 1.95352 1.98370 Alpha virt. eigenvalues -- 2.09387 2.14824 2.22748 2.29695 2.30009 Alpha virt. eigenvalues -- 2.35415 2.46611 2.53890 2.60596 2.77964 Alpha virt. eigenvalues -- 2.88142 4.11357 4.17207 4.33014 4.46603 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18505 -10.18433 -10.17559 -10.17347 -0.79274 1 1 C 1S 0.17973 0.97558 0.00055 -0.04027 -0.13206 2 2S 0.00875 0.04855 -0.00025 -0.00253 0.25573 3 2PX 0.00009 -0.00013 0.00010 -0.00035 -0.00691 4 2PY -0.00014 0.00009 0.00000 -0.00012 0.03646 5 2PZ 0.00000 -0.00008 0.00004 0.00021 -0.02408 6 3S 0.00145 -0.01559 0.00120 0.00507 0.16269 7 3PX -0.00287 0.00040 -0.00041 0.00193 -0.00987 8 3PY 0.00136 -0.00174 0.00013 0.00048 -0.00672 9 3PZ 0.00019 0.00112 -0.00015 -0.00102 0.00633 10 4XX -0.00194 -0.00884 -0.00006 0.00008 0.00403 11 4YY -0.00188 -0.00917 -0.00008 0.00017 -0.00264 12 4ZZ -0.00179 -0.00919 -0.00016 0.00020 -0.00877 13 4XY 0.00017 0.00002 -0.00001 0.00001 -0.00411 14 4XZ -0.00005 -0.00022 0.00005 0.00007 -0.00447 15 4YZ -0.00008 -0.00012 0.00002 0.00005 -0.00619 16 2 H 1S -0.00018 -0.00032 -0.00004 -0.00005 0.06535 17 2S 0.00062 0.00170 -0.00018 -0.00006 0.00784 18 3 C 1S 0.00649 0.03924 0.00035 0.99191 -0.08880 19 2S 0.00004 0.00140 0.00006 0.04926 0.16910 20 2PX 0.00017 0.00034 -0.00004 -0.00002 -0.06541 21 2PY -0.00002 0.00009 0.00000 0.00000 -0.01084 22 2PZ -0.00002 -0.00017 -0.00003 0.00002 0.03077 23 3S 0.00176 0.00471 -0.00032 -0.01346 0.13005 24 3PX -0.00074 -0.00216 0.00028 0.00098 -0.01076 25 3PY -0.00042 0.00018 -0.00009 0.00025 0.00075 26 3PZ 0.00047 0.00061 0.00016 -0.00052 0.00355 27 4XX -0.00013 -0.00062 0.00002 -0.00928 0.00424 28 4YY -0.00012 -0.00058 0.00002 -0.00952 -0.00293 29 4ZZ -0.00016 -0.00058 0.00003 -0.00960 -0.00529 30 4XY 0.00002 -0.00004 -0.00001 0.00001 -0.00019 31 4XZ -0.00004 0.00009 -0.00002 -0.00022 -0.00580 32 4YZ -0.00008 0.00008 0.00001 -0.00018 -0.00460 33 4 H 1S -0.00005 -0.00016 0.00004 -0.00032 0.04330 34 2S 0.00003 -0.00028 0.00012 0.00218 0.00818 35 5 H 1S -0.00006 -0.00004 -0.00002 -0.00033 0.03923 36 2S 0.00016 0.00030 -0.00007 0.00217 0.00711 37 6 C 1S 0.97653 -0.18005 -0.01084 0.00068 -0.13110 38 2S 0.04933 -0.00910 -0.00070 -0.00011 0.24778 39 2PX -0.00003 -0.00019 0.00008 -0.00004 0.02249 40 2PY -0.00008 0.00012 0.00010 0.00000 -0.03576 41 2PZ 0.00003 0.00003 0.00006 0.00002 -0.00997 42 3S -0.01952 0.00614 0.00373 0.00026 0.20637 43 3PX 0.00007 0.00227 -0.00184 0.00005 0.00824 44 3PY 0.00141 -0.00025 -0.00084 -0.00017 -0.00382 45 3PZ 0.00022 -0.00027 -0.00082 -0.00001 -0.00379 46 4XX -0.00889 0.00134 -0.00022 0.00003 0.00279 47 4YY -0.00881 0.00137 -0.00010 -0.00001 -0.00069 48 4ZZ -0.00871 0.00159 -0.00005 -0.00006 -0.00271 49 4XY 0.00003 0.00018 -0.00011 -0.00004 -0.00193 50 4XZ -0.00006 -0.00006 -0.00011 -0.00002 0.00005 51 4YZ -0.00005 0.00002 -0.00008 -0.00003 0.00017 52 7 H 1S 0.00007 -0.00013 -0.00014 0.00001 0.06890 53 2S 0.00291 -0.00008 0.00003 0.00000 0.01019 54 8 H 1S 0.00004 -0.00012 -0.00015 -0.00004 0.07011 55 2S 0.00265 -0.00095 0.00005 0.00004 0.01098 56 9 C 1S 0.01032 -0.00261 0.99286 -0.00029 -0.08414 57 2S 0.00019 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(A)--O (A)--O (A)--O EIGENVALUES -- -0.72176 -0.62267 -0.54854 -0.46473 -0.43591 1 1 C 1S -0.08950 0.03278 -0.11172 0.02864 -0.01248 2 2S 0.17681 -0.06662 0.22855 -0.06316 0.02442 3 2PX 0.12682 0.14649 -0.02715 -0.01005 0.23921 4 2PY -0.00004 -0.03982 -0.14453 -0.17700 -0.06691 5 2PZ -0.03933 -0.05024 0.08393 0.15514 -0.02442 6 3S 0.12336 -0.05120 0.21371 -0.03301 0.02031 7 3PX 0.02101 0.03699 -0.02570 0.00581 0.07722 8 3PY -0.01297 -0.00480 -0.05437 -0.04052 -0.02434 9 3PZ 0.00177 -0.01848 0.03647 0.04374 0.00014 10 4XX -0.00236 0.00119 -0.00969 0.00433 -0.00255 11 4YY -0.00387 -0.00411 0.00224 0.00437 0.00043 12 4ZZ -0.00384 0.00347 -0.00502 0.00167 -0.00067 13 4XY 0.00514 0.00897 0.00131 -0.00229 -0.00079 14 4XZ -0.00696 -0.00259 0.00074 -0.00285 -0.00092 15 4YZ -0.00497 0.00094 -0.00895 0.00084 -0.00061 16 2 H 1S 0.04871 -0.02500 0.17796 0.10136 0.02767 17 2S 0.00612 -0.00476 0.09079 0.09011 0.01288 18 3 C 1S -0.13119 -0.09279 0.07958 -0.01651 0.00627 19 2S 0.25320 0.18328 -0.16022 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76 2S 0.00020 0.00043 0.00462 -0.00061 -0.00312 56 57 58 59 60 56 9 C 1S 2.05073 57 2S -0.01175 0.30043 58 2PX 0.00000 0.00000 0.38968 59 2PY 0.00000 0.00000 0.00000 0.39587 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.39924 61 3S -0.03320 0.23024 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.10324 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.10439 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.10852 65 4XX -0.00136 -0.00197 0.00000 0.00000 0.00000 66 4YY -0.00143 -0.00085 0.00000 0.00000 0.00000 67 4ZZ -0.00145 -0.00038 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S -0.00168 0.02725 0.00289 0.06758 0.02591 72 2S -0.00070 0.01151 0.00185 0.04320 0.01658 73 11 H 1S -0.00169 0.02766 0.06598 0.03082 0.00005 74 2S -0.00069 0.01171 0.04269 0.01950 0.00003 75 12 H 1S -0.00171 0.02770 0.00372 0.00595 0.08699 76 2S -0.00065 0.01138 0.00218 0.00375 0.05461 61 62 63 64 65 61 3S 0.29584 62 3PX 0.00000 0.08550 63 3PY 0.00000 0.00000 0.08649 64 3PZ 0.00000 0.00000 0.00000 0.09197 65 4XX -0.00150 0.00000 0.00000 0.00000 0.00126 66 4YY -0.00022 0.00000 0.00000 0.00000 -0.00003 67 4ZZ 0.00042 0.00000 0.00000 0.00000 -0.00023 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.03591 0.00178 0.04404 0.01746 -0.00088 72 2S 0.01395 0.00169 0.04414 0.01724 -0.00205 73 11 H 1S 0.03226 0.04394 0.01944 0.00003 0.00330 74 2S 0.00520 0.04452 0.01870 0.00002 0.00381 75 12 H 1S 0.03649 0.00245 0.00385 0.05825 -0.00097 76 2S 0.01054 0.00221 0.00407 0.05668 -0.00231 66 67 68 69 70 66 4YY 0.00091 67 4ZZ -0.00007 0.00151 68 4XY 0.00000 0.00000 0.00115 69 4XZ 0.00000 0.00000 0.00000 0.00037 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 71 10 H 1S 0.00344 -0.00038 0.00041 0.00018 0.00298 72 2S 0.00376 -0.00081 0.00011 0.00004 0.00063 73 11 H 1S -0.00020 -0.00088 0.00351 0.00001 0.00000 74 2S -0.00043 -0.00245 0.00073 0.00000 0.00000 75 12 H 1S -0.00080 0.00602 0.00004 0.00043 0.00100 76 2S -0.00179 0.00549 0.00001 0.00007 0.00024 71 72 73 74 75 71 10 H 1S 0.21163 72 2S 0.10920 0.14562 73 11 H 1S -0.00042 -0.00645 0.21198 74 2S -0.00637 -0.01760 0.10946 0.14603 75 12 H 1S -0.00043 -0.00653 -0.00043 -0.00645 0.21111 76 2S -0.00646 -0.01814 -0.00619 -0.01651 0.10668 76 76 2S 0.14213 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71270 3 2PX 0.73965 4 2PY 0.68213 5 2PZ 0.61954 6 3S 0.50258 7 3PX 0.18744 8 3PY 0.25231 9 3PZ 0.34088 10 4XX -0.00020 11 4YY -0.00007 12 4ZZ -0.01428 13 4XY 0.00868 14 4XZ 0.00677 15 4YZ 0.00669 16 2 H 1S 0.53285 17 2S 0.34561 18 3 C 1S 1.99171 19 2S 0.70169 20 2PX 0.74135 21 2PY 0.68884 22 2PZ 0.62825 23 3S 0.58263 24 3PX 0.27473 25 3PY 0.32566 26 3PZ 0.39571 27 4XX 0.00523 28 4YY 0.00156 29 4ZZ -0.01508 30 4XY 0.00916 31 4XZ 0.00432 32 4YZ 0.00547 33 4 H 1S 0.52906 34 2S 0.33790 35 5 H 1S 0.52954 36 2S 0.33379 37 6 C 1S 1.99206 38 2S 0.68078 39 2PX 0.69443 40 2PY 0.70295 41 2PZ 0.71351 42 3S 0.60152 43 3PX 0.26579 44 3PY 0.29282 45 3PZ 0.32372 46 4XX -0.00324 47 4YY 0.00116 48 4ZZ 0.00535 49 4XY 0.00901 50 4XZ 0.00597 51 4YZ 0.00839 52 7 H 1S 0.52834 53 2S 0.32838 54 8 H 1S 0.53065 55 2S 0.33022 56 9 C 1S 1.99186 57 2S 0.67746 58 2PX 0.69775 59 2PY 0.70742 60 2PZ 0.71199 61 3S 0.63690 62 3PX 0.30865 63 3PY 0.33155 64 3PZ 0.34985 65 4XX 0.00111 66 4YY 0.00168 67 4ZZ 0.00551 68 4XY 0.00885 69 4XZ 0.00319 70 4YZ 0.00709 71 10 H 1S 0.52663 72 2S 0.32973 73 11 H 1S 0.52685 74 2S 0.32916 75 12 H 1S 0.52592 76 2S 0.32233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758737 0.366300 0.689281 -0.035007 -0.024900 0.404811 2 H 0.366300 0.613869 -0.047095 0.006197 -0.008421 -0.058314 3 C 0.689281 -0.047095 5.005667 0.368493 0.365180 -0.035002 4 H -0.035007 0.006197 0.368493 0.576521 -0.044232 -0.012708 5 H -0.024900 -0.008421 0.365180 -0.044232 0.570914 0.005150 6 C 0.404811 -0.058314 -0.035002 -0.012708 0.005150 4.984745 7 H -0.035553 -0.001867 0.000727 0.000168 -0.000218 0.369812 8 H -0.039727 0.005479 -0.006701 0.007220 0.000044 0.372580 9 C -0.047024 -0.001422 -0.000832 0.000249 -0.000152 0.361163 10 H -0.003774 0.003967 0.000100 0.000019 0.000005 -0.036255 11 H 0.004294 -0.000090 -0.000055 -0.000011 0.000003 -0.026933 12 H -0.000729 -0.000152 0.001465 0.000050 -0.000042 -0.034815 7 8 9 10 11 12 1 C -0.035553 -0.039727 -0.047024 -0.003774 0.004294 -0.000729 2 H -0.001867 0.005479 -0.001422 0.003967 -0.000090 -0.000152 3 C 0.000727 -0.006701 -0.000832 0.000100 -0.000055 0.001465 4 H 0.000168 0.007220 0.000249 0.000019 -0.000011 0.000050 5 H -0.000218 0.000044 -0.000152 0.000005 0.000003 -0.000042 6 C 0.369812 0.372580 0.361163 -0.036255 -0.026933 -0.034815 7 H 0.604635 -0.036251 -0.043472 -0.003912 -0.002766 0.005421 8 H -0.036251 0.595867 -0.035789 0.004958 -0.002516 -0.004297 9 C -0.043472 -0.035789 5.086651 0.378026 0.367580 0.375897 10 H -0.003912 0.004958 0.378026 0.575643 -0.030847 -0.031565 11 H -0.002766 -0.002516 0.367580 -0.030847 0.576933 -0.029580 12 H 0.005421 -0.004297 0.375897 -0.031565 -0.029580 0.566594 Mulliken atomic charges: 1 1 C -0.036709 2 H 0.121548 3 C -0.341228 4 H 0.133042 5 H 0.136669 6 C -0.294234 7 H 0.143277 8 H 0.139133 9 C -0.440875 10 H 0.143635 11 H 0.143988 12 H 0.151754 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084839 2 H 0.000000 3 C -0.071517 4 H 0.000000 5 H 0.000000 6 C -0.011825 7 H 0.000000 8 H 0.000000 9 C -0.001497 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.063199 2 H -0.014859 3 C -0.100362 4 H 0.015881 5 H 0.016459 6 C 0.118860 7 H -0.057337 8 H -0.047516 9 C 0.100342 10 H -0.027246 11 H -0.043752 12 H -0.023670 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048341 2 H 0.000000 3 C -0.068022 4 H 0.000000 5 H 0.000000 6 C 0.014007 7 H 0.000000 8 H 0.000000 9 C 0.005674 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3217 Y= 0.0146 Z= 0.0969 Tot= 0.3363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2249 YY= -26.0425 ZZ= -26.8946 XY= -0.4687 XZ= -0.7266 YZ= -1.1074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1624 YY= 0.3449 ZZ= -0.5073 XY= -0.4687 XZ= -0.7266 YZ= -1.1074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0106 YYY= 0.0232 ZZZ= 0.3285 XYY= 0.2643 XXY= -0.7570 XXZ= -1.3141 XZZ= -1.4326 YZZ= 0.1915 YYZ= 0.3297 XYZ= -1.2734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.8597 YYYY= -72.3143 ZZZZ= -62.8697 XXXY= -7.8394 XXXZ= -4.8682 YYYX= 0.1263 YYYZ= -2.9463 ZZZX= -0.3249 ZZZY= -0.2109 XXYY= -71.9981 XXZZ= -74.8677 YYZZ= -21.9912 XXYZ= -2.5520 YYXZ= -0.8504 ZZXY= 0.6360 N-N= 1.167902249291D+02 E-N=-5.964913430364D+02 KE= 1.555989325161D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18505 15.88385 2 (A)--O -10.18433 15.88177 3 (A)--O -10.17559 15.88256 4 (A)--O -10.17347 15.87972 5 (A)--O -0.79274 1.41612 6 (A)--O -0.72176 1.46488 7 (A)--O -0.62267 1.37458 8 (A)--O -0.54854 1.20531 9 (A)--O -0.46473 0.97349 10 (A)--O -0.43591 1.06130 11 (A)--O -0.41942 1.04162 12 (A)--O -0.37764 1.15341 13 (A)--O -0.36828 1.15040 14 (A)--O -0.33952 1.12090 15 (A)--O -0.33003 1.19799 16 (A)--O -0.24987 1.11157 17 (A)--V 0.02587 1.28998 18 (A)--V 0.10871 0.91565 19 (A)--V 0.12818 0.89664 20 (A)--V 0.13704 0.99898 21 (A)--V 0.15895 0.98144 22 (A)--V 0.17904 0.98396 23 (A)--V 0.18077 1.03760 24 (A)--V 0.18770 1.03698 25 (A)--V 0.20012 1.18773 26 (A)--V 0.23551 1.38854 27 (A)--V 0.30250 1.38502 28 (A)--V 0.37608 1.22139 29 (A)--V 0.50089 1.64224 30 (A)--V 0.52321 1.69823 31 (A)--V 0.53168 1.78391 32 (A)--V 0.55738 1.74766 33 (A)--V 0.58770 1.84911 34 (A)--V 0.60393 2.07061 35 (A)--V 0.63738 2.22357 36 (A)--V 0.67868 2.30540 37 (A)--V 0.69356 2.36120 38 (A)--V 0.74067 2.25225 39 (A)--V 0.80110 2.52338 40 (A)--V 0.83849 2.53948 41 (A)--V 0.85909 2.67210 42 (A)--V 0.87946 2.61400 43 (A)--V 0.89953 2.58925 44 (A)--V 0.90465 2.62350 45 (A)--V 0.93391 2.54156 46 (A)--V 0.95663 2.72981 47 (A)--V 0.97637 2.72979 48 (A)--V 1.01537 2.07539 49 (A)--V 1.09957 2.27947 50 (A)--V 1.20582 2.19295 51 (A)--V 1.30979 2.34892 52 (A)--V 1.40406 2.51896 53 (A)--V 1.46912 2.51327 54 (A)--V 1.56734 2.62903 55 (A)--V 1.62927 2.81116 56 (A)--V 1.69464 2.83148 57 (A)--V 1.81775 3.09298 58 (A)--V 1.89964 3.24499 59 (A)--V 1.94453 3.29369 60 (A)--V 1.95352 3.22374 61 (A)--V 1.98370 3.22897 62 (A)--V 2.09387 3.35612 63 (A)--V 2.14824 3.47830 64 (A)--V 2.22748 3.61753 65 (A)--V 2.29695 3.62864 66 (A)--V 2.30009 3.67695 67 (A)--V 2.35415 3.74349 68 (A)--V 2.46611 3.81896 69 (A)--V 2.53890 3.93965 70 (A)--V 2.60596 4.19675 71 (A)--V 2.77964 4.75013 72 (A)--V 2.88142 4.55458 73 (A)--V 4.11357 10.13214 74 (A)--V 4.17207 10.15731 75 (A)--V 4.33014 10.22746 76 (A)--V 4.46603 10.22545 Total kinetic energy from orbitals= 1.555989325161D+02 Exact polarizability: 55.720 -0.211 37.345 -6.593 -4.578 34.253 Approx polarizability: 72.237 1.652 50.684 -13.259 -7.888 48.815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008292 -0.000001152 -0.000005014 2 1 -0.000002110 -0.000002644 0.000007116 3 6 -0.000007880 0.000008964 0.000023302 4 1 0.000005150 0.000002323 -0.000001761 5 1 0.000004068 -0.000000286 0.000005796 6 6 -0.000009755 -0.000003623 -0.000008760 7 1 0.000005118 -0.000002778 0.000002699 8 1 0.000003864 0.000002329 0.000001886 9 6 -0.000001246 -0.000000227 -0.000007008 10 1 -0.000004674 0.000000024 -0.000005269 11 1 -0.000000194 -0.000002088 -0.000008004 12 1 -0.000000633 -0.000000842 -0.000004984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023302 RMS 0.000006175 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000008( 1) -0.000001( 13) -0.000005( 25) 2 H -0.000002( 2) -0.000003( 14) 0.000007( 26) 3 C -0.000008( 3) 0.000009( 15) 0.000023( 27) 4 H 0.000005( 4) 0.000002( 16) -0.000002( 28) 5 H 0.000004( 5) 0.000000( 17) 0.000006( 29) 6 C -0.000010( 6) -0.000004( 18) -0.000009( 30) 7 H 0.000005( 7) -0.000003( 19) 0.000003( 31) 8 H 0.000004( 8) 0.000002( 20) 0.000002( 32) 9 C -0.000001( 9) 0.000000( 21) -0.000007( 33) 10 H -0.000005( 10) 0.000000( 22) -0.000005( 34) 11 H 0.000000( 11) -0.000002( 23) -0.000008( 35) 12 H -0.000001( 12) -0.000001( 24) -0.000005( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000023302 RMS 0.000006175 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7902249291 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 116.7902249291 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. Keep R1 integrals in memory in canonical form, NReq= 5071720. SCF Done: E(RB+HF-LYP) = -157.221405648 A.U. after 9 cycles Convg = 0.6611D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 42.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18734 -10.18397 -10.17707 -10.17128 -0.79327 Alpha occ. eigenvalues -- -0.72181 -0.62145 -0.55052 -0.46603 -0.43590 Alpha occ. eigenvalues -- -0.41857 -0.37713 -0.36628 -0.33748 -0.33061 Alpha occ. eigenvalues -- -0.25268 Alpha virt. eigenvalues -- 0.02306 0.10999 0.12684 0.13496 0.16127 Alpha virt. eigenvalues -- 0.18026 0.18498 0.18900 0.19830 0.23789 Alpha virt. eigenvalues -- 0.30118 0.37201 0.50000 0.52411 0.53215 Alpha virt. eigenvalues -- 0.55681 0.58969 0.60398 0.63590 0.67726 Alpha virt. eigenvalues -- 0.69083 0.74102 0.80159 0.83853 0.85641 Alpha virt. eigenvalues -- 0.88046 0.90317 0.90557 0.93315 0.95552 Alpha virt. eigenvalues -- 0.97937 1.01734 1.09754 1.20453 1.30829 Alpha virt. eigenvalues -- 1.40352 1.46947 1.56687 1.63018 1.69308 Alpha virt. eigenvalues -- 1.81801 1.89832 1.94430 1.95498 1.98309 Alpha virt. eigenvalues -- 2.09369 2.14810 2.22567 2.29856 2.30284 Alpha virt. eigenvalues -- 2.35443 2.46478 2.53777 2.60753 2.77704 Alpha virt. eigenvalues -- 2.87941 4.11142 4.17283 4.32962 4.46667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.756232 0.366059 0.689094 -0.033720 -0.025003 0.404538 2 H 0.366059 0.613915 -0.048585 0.006247 -0.008521 -0.056954 3 C 0.689094 -0.048585 5.012742 0.367433 0.363132 -0.034924 4 H -0.033720 0.006247 0.367433 0.580499 -0.045798 -0.012588 5 H -0.025003 -0.008521 0.363132 -0.045798 0.583989 0.005180 6 C 0.404538 -0.056954 -0.034924 -0.012588 0.005180 4.985059 7 H -0.035477 -0.001950 0.000780 0.000164 -0.000222 0.369987 8 H -0.040600 0.005499 -0.006941 0.007243 0.000055 0.372817 9 C -0.046544 -0.001337 -0.000783 0.000246 -0.000156 0.361414 10 H -0.003923 0.003953 0.000107 0.000019 0.000005 -0.036424 11 H 0.004225 -0.000087 -0.000056 -0.000011 0.000003 -0.026661 12 H -0.000965 -0.000173 0.001444 0.000048 -0.000043 -0.035341 7 8 9 10 11 12 1 C -0.035477 -0.040600 -0.046544 -0.003923 0.004225 -0.000965 2 H -0.001950 0.005499 -0.001337 0.003953 -0.000087 -0.000173 3 C 0.000780 -0.006941 -0.000783 0.000107 -0.000056 0.001444 4 H 0.000164 0.007243 0.000246 0.000019 -0.000011 0.000048 5 H -0.000222 0.000055 -0.000156 0.000005 0.000003 -0.000043 6 C 0.369987 0.372817 0.361414 -0.036424 -0.026661 -0.035341 7 H 0.600598 -0.036228 -0.042330 -0.003913 -0.002853 0.005386 8 H -0.036228 0.596789 -0.035520 0.004931 -0.002481 -0.004329 9 C -0.042330 -0.035520 5.081728 0.378681 0.370144 0.376195 10 H -0.003913 0.004931 0.378681 0.571506 -0.029816 -0.031515 11 H -0.002853 -0.002481 0.370144 -0.029816 0.563487 -0.029000 12 H 0.005386 -0.004329 0.376195 -0.031515 -0.029000 0.566933 Mulliken atomic charges: 1 1 C -0.033917 2 H 0.121934 3 C -0.343443 4 H 0.130217 5 H 0.127377 6 C -0.296103 7 H 0.146059 8 H 0.138764 9 C -0.441738 10 H 0.146387 11 H 0.153105 12 H 0.151359 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088017 2 H 0.000000 3 C -0.085849 4 H 0.000000 5 H 0.000000 6 C -0.011281 7 H 0.000000 8 H 0.000000 9 C 0.009113 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.074044 2 H -0.014633 3 C -0.108093 4 H 0.013169 5 H 0.008228 6 C 0.112484 7 H -0.053512 8 H -0.047833 9 C 0.098374 10 H -0.024302 11 H -0.034641 12 H -0.023284 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059411 2 H 0.000000 3 C -0.086696 4 H 0.000000 5 H 0.000000 6 C 0.011139 7 H 0.000000 8 H 0.000000 9 C 0.016146 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.5187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5894 Y= 0.0156 Z= 0.1286 Tot= 0.6035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3121 YY= -26.0349 ZZ= -26.8858 XY= -0.4647 XZ= -0.6705 YZ= -1.1033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0988 YY= 0.3761 ZZ= -0.4749 XY= -0.4647 XZ= -0.6705 YZ= -1.1033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1762 YYY= 0.0069 ZZZ= 0.4206 XYY= 0.0094 XXY= -0.6360 XXZ= -1.2525 XZZ= -1.6248 YZZ= 0.1953 YYZ= 0.3632 XYZ= -1.2834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.6029 YYYY= -72.2820 ZZZZ= -62.8169 XXXY= -7.6278 XXXZ= -4.3188 YYYX= 0.1629 YYYZ= -2.9321 ZZZX= -0.2236 ZZZY= -0.1771 XXYY= -72.0544 XXZZ= -74.9249 YYZZ= -21.9778 XXYZ= -2.5545 YYXZ= -0.8188 ZZXY= 0.6223 N-N= 1.167902249291D+02 E-N=-5.964881054637D+02 KE= 1.555986372842D+02 Exact polarizability: 55.753 -0.218 37.339 -6.604 -4.590 34.236 Approx polarizability: 72.277 1.639 50.683 -13.264 -7.901 48.795 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341084 0.000317852 0.000163299 2 1 -0.000029125 -0.000060711 -0.000058563 3 6 0.000248300 0.000098185 0.000083762 4 1 -0.000081107 0.000015143 -0.000064372 5 1 0.000153117 -0.000209956 -0.000045074 6 6 -0.000119351 0.000043280 -0.000031123 7 1 0.000099078 -0.000097919 -0.000052682 8 1 0.000045689 0.000028275 0.000016440 9 6 -0.000140290 -0.000165941 -0.000017943 10 1 -0.000083614 0.000135012 -0.000030231 11 1 0.000313061 -0.000154853 0.000031783 12 1 -0.000064676 0.000051634 0.000004703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341084 RMS 0.000135070 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7902249291 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 116.7902249291 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. Keep R1 integrals in memory in canonical form, NReq= 5071720. SCF Done: E(RB+HF-LYP) = -157.220927278 A.U. after 9 cycles Convg = 0.6512D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 42.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18610 -10.18139 -10.17992 -10.16990 -0.79244 Alpha occ. eigenvalues -- -0.72167 -0.62390 -0.54655 -0.46381 -0.43623 Alpha occ. eigenvalues -- -0.42013 -0.37813 -0.37036 -0.34140 -0.32908 Alpha occ. eigenvalues -- -0.24705 Alpha virt. eigenvalues -- 0.02862 0.10643 0.12911 0.13898 0.15682 Alpha virt. eigenvalues -- 0.17488 0.17854 0.18713 0.20320 0.23316 Alpha virt. eigenvalues -- 0.30388 0.38014 0.50166 0.52184 0.53109 Alpha virt. eigenvalues -- 0.55798 0.58583 0.60407 0.63884 0.67977 Alpha virt. eigenvalues -- 0.69683 0.74041 0.80058 0.83794 0.86160 Alpha virt. eigenvalues -- 0.87813 0.89526 0.90522 0.93417 0.95691 Alpha virt. eigenvalues -- 0.97482 1.01343 1.10153 1.20715 1.31134 Alpha virt. eigenvalues -- 1.40452 1.46869 1.56791 1.62829 1.69620 Alpha virt. eigenvalues -- 1.81746 1.90090 1.94429 1.95222 1.98457 Alpha virt. eigenvalues -- 2.09400 2.14835 2.22927 2.29533 2.29734 Alpha virt. eigenvalues -- 2.35389 2.46747 2.54004 2.60439 2.78224 Alpha virt. eigenvalues -- 2.88344 4.11546 4.17143 4.33066 4.46545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.761660 0.366531 0.689184 -0.036280 -0.024788 0.404902 2 H 0.366531 0.613837 -0.045611 0.006149 -0.008322 -0.059687 3 C 0.689184 -0.045611 4.999062 0.369535 0.367007 -0.035095 4 H -0.036280 0.006149 0.369535 0.572574 -0.042704 -0.012828 5 H -0.024788 -0.008322 0.367007 -0.042704 0.558185 0.005119 6 C 0.404902 -0.059687 -0.035095 -0.012828 0.005119 4.985029 7 H -0.035622 -0.001785 0.000673 0.000171 -0.000214 0.369584 8 H -0.038853 0.005461 -0.006456 0.007201 0.000034 0.372311 9 C -0.047525 -0.001505 -0.000877 0.000251 -0.000148 0.360611 10 H -0.003615 0.003985 0.000094 0.000019 0.000004 -0.036092 11 H 0.004363 -0.000094 -0.000053 -0.000010 0.000003 -0.027183 12 H -0.000483 -0.000131 0.001486 0.000052 -0.000042 -0.034281 7 8 9 10 11 12 1 C -0.035622 -0.038853 -0.047525 -0.003615 0.004363 -0.000483 2 H -0.001785 0.005461 -0.001505 0.003985 -0.000094 -0.000131 3 C 0.000673 -0.006456 -0.000877 0.000094 -0.000053 0.001486 4 H 0.000171 0.007201 0.000251 0.000019 -0.000010 0.000052 5 H -0.000214 0.000034 -0.000148 0.000004 0.000003 -0.000042 6 C 0.369584 0.372311 0.360611 -0.036092 -0.027183 -0.034281 7 H 0.608735 -0.036280 -0.044650 -0.003912 -0.002669 0.005459 8 H -0.036280 0.594948 -0.036054 0.004986 -0.002552 -0.004267 9 C -0.044650 -0.036054 5.092274 0.377345 0.364706 0.375562 10 H -0.003912 0.004986 0.377345 0.579803 -0.031894 -0.031618 11 H -0.002669 -0.002552 0.364706 -0.031894 0.590744 -0.030156 12 H 0.005459 -0.004267 0.375562 -0.031618 -0.030156 0.566250 Mulliken atomic charges: 1 1 C -0.039474 2 H 0.121172 3 C -0.338948 4 H 0.135870 5 H 0.145865 6 C -0.292389 7 H 0.140510 8 H 0.139521 9 C -0.439990 10 H 0.140896 11 H 0.134796 12 H 0.152170 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081698 2 H 0.000000 3 C -0.057213 4 H 0.000000 5 H 0.000000 6 C -0.012358 7 H 0.000000 8 H 0.000000 9 C -0.012128 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.052322 2 H -0.015052 3 C -0.092602 4 H 0.018629 5 H 0.024636 6 C 0.125099 7 H -0.061124 8 H -0.047149 9 C 0.102326 10 H -0.030136 11 H -0.052948 12 H -0.024002 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037270 2 H 0.000000 3 C -0.049336 4 H 0.000000 5 H 0.000000 6 C 0.016826 7 H 0.000000 8 H 0.000000 9 C -0.004760 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0541 Y= 0.0136 Z= 0.0653 Tot= 0.0858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1417 YY= -26.0505 ZZ= -26.9036 XY= -0.4717 XZ= -0.7826 YZ= -1.1116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2236 YY= 0.3148 ZZ= -0.5383 XY= -0.4717 XZ= -0.7826 YZ= -1.1116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1962 YYY= 0.0399 ZZZ= 0.2364 XYY= 0.5190 XXY= -0.8779 XXZ= -1.3745 XZZ= -1.2406 YZZ= 0.1877 YYZ= 0.2963 XYZ= -1.2637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.1819 YYYY= -72.3485 ZZZZ= -62.9236 XXXY= -8.0388 XXXZ= -5.4168 YYYX= 0.0916 YYYZ= -2.9606 ZZZX= -0.4252 ZZZY= -0.2449 XXYY= -71.9481 XXZZ= -74.8141 YYZZ= -22.0050 XXYZ= -2.5499 YYXZ= -0.8818 ZZXY= 0.6503 N-N= 1.167902249291D+02 E-N=-5.964943281691D+02 KE= 1.555992279679D+02 Exact polarizability: 55.709 -0.207 37.350 -6.580 -4.565 34.270 Approx polarizability: 72.231 1.657 50.690 -13.250 -7.873 48.836 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315564 -0.000317001 -0.000165733 2 1 0.000018826 0.000046043 0.000062325 3 6 -0.000242357 -0.000115272 -0.000057127 4 1 0.000099426 -0.000009972 0.000062713 5 1 -0.000117233 0.000184756 0.000045697 6 6 0.000127509 -0.000018359 0.000024947 7 1 -0.000101482 0.000088033 0.000054687 8 1 -0.000035340 -0.000030964 -0.000015082 9 6 0.000144225 0.000157281 0.000004264 10 1 0.000069780 -0.000125107 0.000032333 11 1 -0.000345402 0.000180453 -0.000039035 12 1 0.000066484 -0.000039891 -0.000009991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345402 RMS 0.000133373 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7902249291 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 116.7902249291 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. Keep R1 integrals in memory in canonical form, NReq= 5071720. SCF Done: E(RB+HF-LYP) = -157.221122780 A.U. after 9 cycles Convg = 0.3115D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 42.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18632 -10.18392 -10.17498 -10.17333 -0.79295 Alpha occ. eigenvalues -- -0.72157 -0.62270 -0.54856 -0.46475 -0.43624 Alpha occ. eigenvalues -- -0.41919 -0.37731 -0.36833 -0.33987 -0.33006 Alpha occ. eigenvalues -- -0.24970 Alpha virt. eigenvalues -- 0.02604 0.10867 0.12724 0.13808 0.15869 Alpha virt. eigenvalues -- 0.17957 0.17988 0.18718 0.20144 0.23554 Alpha virt. eigenvalues -- 0.30200 0.37579 0.50103 0.52288 0.53221 Alpha virt. eigenvalues -- 0.55747 0.58781 0.60380 0.63771 0.67825 Alpha virt. eigenvalues -- 0.69312 0.74070 0.80097 0.83761 0.85920 Alpha virt. eigenvalues -- 0.88000 0.89950 0.90649 0.93276 0.95657 Alpha virt. eigenvalues -- 0.97643 1.01521 1.10001 1.20662 1.30958 Alpha virt. eigenvalues -- 1.40385 1.46871 1.56738 1.62932 1.69462 Alpha virt. eigenvalues -- 1.81768 1.89965 1.94459 1.95351 1.98354 Alpha virt. eigenvalues -- 2.09386 2.14838 2.22728 2.29724 2.30048 Alpha virt. eigenvalues -- 2.35324 2.46615 2.53881 2.60569 2.77977 Alpha virt. eigenvalues -- 2.88142 4.11365 4.17210 4.33051 4.46544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755939 0.367962 0.689271 -0.035977 -0.023761 0.405677 2 H 0.367962 0.602562 -0.045879 0.006191 -0.008252 -0.057877 3 C 0.689271 -0.045879 5.006658 0.367082 0.365895 -0.035524 4 H -0.035977 0.006191 0.367082 0.586656 -0.044571 -0.013035 5 H -0.023761 -0.008252 0.365895 -0.044571 0.564110 0.005131 6 C 0.405677 -0.057877 -0.035524 -0.013035 0.005131 4.987506 7 H -0.035563 -0.001860 0.000756 0.000173 -0.000217 0.368795 8 H -0.039916 0.005478 -0.006859 0.007441 0.000041 0.370303 9 C -0.047133 -0.001401 -0.000815 0.000247 -0.000149 0.361230 10 H -0.003669 0.003810 0.000099 0.000018 0.000004 -0.035909 11 H 0.004339 -0.000085 -0.000058 -0.000011 0.000003 -0.027333 12 H -0.000804 -0.000156 0.001464 0.000050 -0.000041 -0.034813 7 8 9 10 11 12 1 C -0.035563 -0.039916 -0.047133 -0.003669 0.004339 -0.000804 2 H -0.001860 0.005478 -0.001401 0.003810 -0.000085 -0.000156 3 C 0.000756 -0.006859 -0.000815 0.000099 -0.000058 0.001464 4 H 0.000173 0.007441 0.000247 0.000018 -0.000011 0.000050 5 H -0.000217 0.000041 -0.000149 0.000004 0.000003 -0.000041 6 C 0.368795 0.370303 0.361230 -0.035909 -0.027333 -0.034813 7 H 0.610007 -0.037422 -0.043520 -0.003901 -0.002803 0.005433 8 H -0.037422 0.607670 -0.036134 0.004954 -0.002535 -0.004332 9 C -0.043520 -0.036134 5.085575 0.380050 0.366007 0.376594 10 H -0.003901 0.004954 0.380050 0.564328 -0.030601 -0.030588 11 H -0.002803 -0.002535 0.366007 -0.030601 0.583977 -0.029881 12 H 0.005433 -0.004332 0.376594 -0.030588 -0.029881 0.562781 Mulliken atomic charges: 1 1 C -0.036365 2 H 0.129506 3 C -0.342092 4 H 0.125736 5 H 0.141807 6 C -0.294150 7 H 0.140123 8 H 0.131309 9 C -0.440551 10 H 0.151404 11 H 0.138980 12 H 0.154293 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093141 2 H 0.000000 3 C -0.074549 4 H 0.000000 5 H 0.000000 6 C -0.022717 7 H 0.000000 8 H 0.000000 9 C 0.004125 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.060869 2 H -0.008531 3 C -0.100870 4 H 0.010436 5 H 0.020387 6 C 0.123675 7 H -0.060946 8 H -0.054059 9 C 0.098604 10 H -0.020707 11 H -0.047541 12 H -0.021316 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052338 2 H 0.000000 3 C -0.070048 4 H 0.000000 5 H 0.000000 6 C 0.008669 7 H 0.000000 8 H 0.000000 9 C 0.009040 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3207 Y= -0.1647 Z= 0.1189 Tot= 0.3796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2144 YY= -26.0447 ZZ= -26.8963 XY= -0.4565 XZ= -0.6884 YZ= -1.1147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1707 YY= 0.3404 ZZ= -0.5111 XY= -0.4565 XZ= -0.6884 YZ= -1.1147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1688 YYY= -0.4677 ZZZ= 0.3371 XYY= 0.2263 XXY= -1.2696 XXZ= -1.2475 XZZ= -1.4594 YZZ= 0.0218 YYZ= 0.4160 XYZ= -1.2469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.7367 YYYY= -72.3647 ZZZZ= -62.8789 XXXY= -7.8316 XXXZ= -4.7974 YYYX= 0.1933 YYYZ= -2.9886 ZZZX= -0.1670 ZZZY= -0.2456 XXYY= -71.8606 XXZZ= -74.8865 YYZZ= -21.9901 XXYZ= -2.4711 YYXZ= -0.7730 ZZXY= 0.6352 N-N= 1.167902249291D+02 E-N=-5.964909113197D+02 KE= 1.555988432755D+02 Exact polarizability: 55.715 -0.216 37.338 -6.606 -4.569 34.254 Approx polarizability: 72.239 1.647 50.679 -13.270 -7.884 48.819 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094592 -0.000129559 0.000225320 2 1 -0.000004156 0.000145709 -0.000193494 3 6 0.000135027 -0.000059232 0.000340075 4 1 -0.000054520 0.000114514 -0.000187480 5 1 -0.000142707 -0.000034409 -0.000095979 6 6 -0.000049114 -0.000212588 -0.000035914 7 1 -0.000034778 -0.000049225 0.000151912 8 1 0.000110595 0.000233005 -0.000183668 9 6 0.000037050 -0.000198647 0.000020070 10 1 0.000047271 0.000204049 -0.000182622 11 1 -0.000141876 0.000041902 0.000023456 12 1 0.000002617 -0.000055519 0.000118324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340075 RMS 0.000138285 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7902249291 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 116.7902249291 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. Keep R1 integrals in memory in canonical form, NReq= 5071720. SCF Done: E(RB+HF-LYP) = -157.221144515 A.U. after 9 cycles Convg = 0.3080D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 42.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18482 -10.18374 -10.17622 -10.17363 -0.79255 Alpha occ. eigenvalues -- -0.72198 -0.62265 -0.54854 -0.46475 -0.43560 Alpha occ. eigenvalues -- -0.41967 -0.37797 -0.36824 -0.33915 -0.33001 Alpha occ. eigenvalues -- -0.25005 Alpha virt. eigenvalues -- 0.02569 0.10821 0.12913 0.13602 0.15921 Alpha virt. eigenvalues -- 0.17832 0.18145 0.18857 0.19915 0.23547 Alpha virt. eigenvalues -- 0.30305 0.37636 0.50073 0.52350 0.53109 Alpha virt. eigenvalues -- 0.55728 0.58759 0.60409 0.63705 0.67911 Alpha virt. eigenvalues -- 0.69401 0.74063 0.80122 0.83929 0.85894 Alpha virt. eigenvalues -- 0.87896 0.89934 0.90296 0.93505 0.95662 Alpha virt. eigenvalues -- 0.97651 1.01554 1.09913 1.20502 1.31000 Alpha virt. eigenvalues -- 1.40424 1.46953 1.56730 1.62921 1.69464 Alpha virt. eigenvalues -- 1.81780 1.89961 1.94443 1.95353 1.98385 Alpha virt. eigenvalues -- 2.09387 2.14808 2.22767 2.29665 2.29970 Alpha virt. eigenvalues -- 2.35504 2.46606 2.53897 2.60622 2.77950 Alpha virt. eigenvalues -- 2.88141 4.11347 4.17202 4.32975 4.46662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.761683 0.364488 0.689322 -0.034044 -0.026054 0.403866 2 H 0.364488 0.625428 -0.048341 0.006204 -0.008595 -0.058753 3 C 0.689322 -0.048341 5.004788 0.369776 0.364416 -0.034479 4 H -0.034044 0.006204 0.369776 0.566572 -0.043893 -0.012394 5 H -0.026054 -0.008595 0.364416 -0.043893 0.577796 0.005170 6 C 0.403866 -0.058753 -0.034479 -0.012394 0.005170 4.982328 7 H -0.035545 -0.001876 0.000699 0.000163 -0.000219 0.370805 8 H -0.039523 0.005481 -0.006554 0.007007 0.000047 0.374672 9 C -0.046911 -0.001446 -0.000848 0.000250 -0.000155 0.361009 10 H -0.003884 0.004131 0.000101 0.000019 0.000005 -0.036598 11 H 0.004250 -0.000095 -0.000052 -0.000011 0.000003 -0.026536 12 H -0.000654 -0.000149 0.001466 0.000050 -0.000043 -0.034814 7 8 9 10 11 12 1 C -0.035545 -0.039523 -0.046911 -0.003884 0.004250 -0.000654 2 H -0.001876 0.005481 -0.001446 0.004131 -0.000095 -0.000149 3 C 0.000699 -0.006554 -0.000848 0.000101 -0.000052 0.001466 4 H 0.000163 0.007007 0.000250 0.000019 -0.000011 0.000050 5 H -0.000219 0.000047 -0.000155 0.000005 0.000003 -0.000043 6 C 0.370805 0.374672 0.361009 -0.036598 -0.026536 -0.034814 7 H 0.599301 -0.035098 -0.043423 -0.003922 -0.002730 0.005409 8 H -0.035098 0.584312 -0.035444 0.004962 -0.002498 -0.004262 9 C -0.043423 -0.035444 5.088007 0.375837 0.369095 0.375187 10 H -0.003922 0.004962 0.375837 0.587172 -0.031090 -0.032556 11 H -0.002730 -0.002498 0.369095 -0.031090 0.569950 -0.029280 12 H 0.005409 -0.004262 0.375187 -0.032556 -0.029280 0.570420 Mulliken atomic charges: 1 1 C -0.036995 2 H 0.113524 3 C -0.340295 4 H 0.140301 5 H 0.131522 6 C -0.294277 7 H 0.146437 8 H 0.146899 9 C -0.441158 10 H 0.135824 11 H 0.148994 12 H 0.149225 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076529 2 H 0.000000 3 C -0.068473 4 H 0.000000 5 H 0.000000 6 C -0.000941 7 H 0.000000 8 H 0.000000 9 C -0.007115 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.065547 2 H -0.021224 3 C -0.099831 4 H 0.021316 5 H 0.012549 6 C 0.114021 7 H -0.053703 8 H -0.040995 9 C 0.102024 10 H -0.033792 11 H -0.039931 12 H -0.025982 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044323 2 H 0.000000 3 C -0.065965 4 H 0.000000 5 H 0.000000 6 C 0.019323 7 H 0.000000 8 H 0.000000 9 C 0.002319 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3227 Y= 0.1940 Z= 0.0749 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2359 YY= -26.0421 ZZ= -26.8934 XY= -0.4812 XZ= -0.7646 YZ= -1.0994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1546 YY= 0.3484 ZZ= -0.5030 XY= -0.4812 XZ= -0.7646 YZ= -1.0994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8527 YYY= 0.5142 ZZZ= 0.3196 XYY= 0.3025 XXY= -0.2440 XXZ= -1.3809 XZZ= -1.4061 YZZ= 0.3613 YYZ= 0.2432 XYZ= -1.2996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.9925 YYYY= -72.2749 ZZZZ= -62.8629 XXXY= -7.8485 XXXZ= -4.9373 YYYX= 0.0580 YYYZ= -2.9007 ZZZX= -0.4821 ZZZY= -0.1745 XXYY= -72.1406 XXZZ= -74.8507 YYZZ= -21.9948 XXYZ= -2.6312 YYXZ= -0.9271 ZZXY= 0.6364 N-N= 1.167902249291D+02 E-N=-5.964914817350D+02 KE= 1.555989942924D+02 Exact polarizability: 55.726 -0.204 37.352 -6.581 -4.589 34.252 Approx polarizability: 72.238 1.656 50.696 -13.249 -7.894 48.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077536 0.000146009 -0.000243838 2 1 -0.000003510 -0.000181815 0.000200505 3 6 -0.000157776 0.000018602 -0.000299383 4 1 0.000067740 -0.000093809 0.000184332 5 1 0.000153699 0.000012989 0.000096236 6 6 0.000028831 0.000215092 0.000034802 7 1 0.000042059 0.000048766 -0.000154169 8 1 -0.000100613 -0.000213466 0.000181767 9 6 -0.000033072 0.000221878 -0.000031487 10 1 -0.000057783 -0.000213964 0.000185984 11 1 0.000140259 -0.000018901 -0.000030420 12 1 -0.000002299 0.000058618 -0.000124329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299383 RMS 0.000138962 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7902249291 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 116.7902249291 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. Keep R1 integrals in memory in canonical form, NReq= 5071720. SCF Done: E(RB+HF-LYP) = -157.221056095 A.U. after 9 cycles Convg = 0.2650D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 42.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18556 -10.18459 -10.17460 -10.17334 -0.79286 Alpha occ. eigenvalues -- -0.72147 -0.62236 -0.54871 -0.46490 -0.43555 Alpha occ. eigenvalues -- -0.41911 -0.37727 -0.36780 -0.33942 -0.33005 Alpha occ. eigenvalues -- -0.24996 Alpha virt. eigenvalues -- 0.02580 0.10807 0.12853 0.13752 0.15866 Alpha virt. eigenvalues -- 0.17932 0.18156 0.18793 0.20028 0.23594 Alpha virt. eigenvalues -- 0.30240 0.37670 0.50079 0.52340 0.53223 Alpha virt. eigenvalues -- 0.55747 0.58821 0.60348 0.63708 0.67907 Alpha virt. eigenvalues -- 0.69355 0.74051 0.80099 0.83827 0.85982 Alpha virt. eigenvalues -- 0.87942 0.89985 0.90452 0.93359 0.95731 Alpha virt. eigenvalues -- 0.97720 1.01528 1.09950 1.20573 1.31006 Alpha virt. eigenvalues -- 1.40403 1.46892 1.56735 1.62944 1.69466 Alpha virt. eigenvalues -- 1.81784 1.89957 1.94460 1.95373 1.98369 Alpha virt. eigenvalues -- 2.09398 2.14848 2.22760 2.29749 2.30083 Alpha virt. eigenvalues -- 2.35386 2.46602 2.53880 2.60612 2.77951 Alpha virt. eigenvalues -- 2.88123 4.11357 4.17249 4.33030 4.46579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.762770 0.365202 0.689186 -0.034874 -0.025575 0.404464 2 H 0.365202 0.621340 -0.047350 0.006191 -0.008499 -0.059123 3 C 0.689186 -0.047350 5.002941 0.369623 0.365410 -0.034716 4 H -0.034874 0.006191 0.369623 0.569307 -0.043516 -0.012573 5 H -0.025575 -0.008499 0.365410 -0.043516 0.570688 0.005154 6 C 0.404464 -0.059123 -0.034716 -0.012573 0.005154 4.985864 7 H -0.036373 -0.001854 0.000710 0.000172 -0.000221 0.367576 8 H -0.039354 0.005497 -0.006537 0.007101 0.000042 0.373437 9 C -0.047179 -0.001422 -0.000816 0.000245 -0.000152 0.361739 10 H -0.003901 0.004008 0.000105 0.000018 0.000005 -0.036755 11 H 0.004319 -0.000093 -0.000054 -0.000010 0.000003 -0.027112 12 H -0.000737 -0.000151 0.001416 0.000049 -0.000041 -0.034350 7 8 9 10 11 12 1 C -0.036373 -0.039354 -0.047179 -0.003901 0.004319 -0.000737 2 H -0.001854 0.005497 -0.001422 0.004008 -0.000093 -0.000151 3 C 0.000710 -0.006537 -0.000816 0.000105 -0.000054 0.001416 4 H 0.000172 0.007101 0.000245 0.000018 -0.000010 0.000049 5 H -0.000221 0.000042 -0.000152 0.000005 0.000003 -0.000041 6 C 0.367576 0.373437 0.361739 -0.036755 -0.027112 -0.034350 7 H 0.618062 -0.036711 -0.044176 -0.003959 -0.002755 0.005412 8 H -0.036711 0.590404 -0.035161 0.004964 -0.002560 -0.004240 9 C -0.044176 -0.035161 5.084725 0.376975 0.367603 0.378093 10 H -0.003959 0.004964 0.376975 0.581989 -0.031400 -0.031154 11 H -0.002755 -0.002560 0.367603 -0.031400 0.576917 -0.028741 12 H 0.005412 -0.004240 0.378093 -0.031154 -0.028741 0.553948 Mulliken atomic charges: 1 1 C -0.037949 2 H 0.116252 3 C -0.339917 4 H 0.138268 5 H 0.136703 6 C -0.293605 7 H 0.134117 8 H 0.143118 9 C -0.440475 10 H 0.139107 11 H 0.143884 12 H 0.160496 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078304 2 H 0.000000 3 C -0.064946 4 H 0.000000 5 H 0.000000 6 C -0.016369 7 H 0.000000 8 H 0.000000 9 C 0.003012 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.060938 2 H -0.019079 3 C -0.098069 4 H 0.019955 5 H 0.016942 6 C 0.121487 7 H -0.065497 8 H -0.044977 9 C 0.098973 10 H -0.030527 11 H -0.043534 12 H -0.016612 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041859 2 H 0.000000 3 C -0.061172 4 H 0.000000 5 H 0.000000 6 C 0.011013 7 H 0.000000 8 H 0.000000 9 C 0.008300 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2900 Y= 0.0366 Z= -0.0676 Tot= 0.3000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1444 YY= -26.0572 ZZ= -26.8963 XY= -0.4310 XZ= -0.6921 YZ= -1.1117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2216 YY= 0.3088 ZZ= -0.5304 XY= -0.4310 XZ= -0.6921 YZ= -1.1117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2398 YYY= 0.1463 ZZZ= -0.1020 XYY= 0.3202 XXY= -0.6925 XXZ= -1.7006 XZZ= -1.4226 YZZ= 0.1552 YYZ= 0.1522 XYZ= -1.2945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.2110 YYYY= -72.3690 ZZZZ= -62.8846 XXXY= -7.7241 XXXZ= -4.8000 YYYX= 0.1934 YYYZ= -2.9577 ZZZX= -0.1338 ZZZY= -0.2353 XXYY= -71.9677 XXZZ= -74.6451 YYZZ= -22.0383 XXYZ= -2.5274 YYXZ= -0.8216 ZZXY= 0.7790 N-N= 1.167902249291D+02 E-N=-5.964956220556D+02 KE= 1.555993099096D+02 Exact polarizability: 55.707 -0.223 37.354 -6.610 -4.576 34.257 Approx polarizability: 72.229 1.645 50.693 -13.269 -7.888 48.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216433 0.000251323 0.000110874 2 1 -0.000067456 -0.000217531 -0.000051068 3 6 0.000067244 0.000274797 0.000372458 4 1 -0.000015659 -0.000204935 -0.000107761 5 1 -0.000043310 -0.000085615 -0.000203531 6 6 -0.000028046 -0.000073576 -0.000350346 7 1 -0.000080906 0.000124352 0.000285494 8 1 -0.000022919 -0.000125727 0.000005433 9 6 0.000023679 0.000064396 -0.000210597 10 1 0.000018634 -0.000136711 0.000024436 11 1 0.000017662 0.000023422 -0.000116852 12 1 -0.000085355 0.000105805 0.000241461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372458 RMS 0.000158888 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7902249291 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 116.7902249291 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. Keep R1 integrals in memory in canonical form, NReq= 5071720. SCF Done: E(RB+HF-LYP) = -157.221200161 A.U. after 9 cycles Convg = 0.2674D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 42.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18457 -10.18408 -10.17659 -10.17361 -0.79264 Alpha occ. eigenvalues -- -0.72208 -0.62299 -0.54838 -0.46459 -0.43627 Alpha occ. eigenvalues -- -0.41976 -0.37801 -0.36876 -0.33961 -0.33002 Alpha occ. eigenvalues -- -0.24979 Alpha virt. eigenvalues -- 0.02593 0.10904 0.12781 0.13657 0.15877 Alpha virt. eigenvalues -- 0.17856 0.18041 0.18768 0.20017 0.23507 Alpha virt. eigenvalues -- 0.30261 0.37544 0.50098 0.52298 0.53110 Alpha virt. eigenvalues -- 0.55728 0.58718 0.60435 0.63771 0.67827 Alpha virt. eigenvalues -- 0.69362 0.74082 0.80121 0.83865 0.85834 Alpha virt. eigenvalues -- 0.87939 0.89910 0.90499 0.93426 0.95595 Alpha virt. eigenvalues -- 0.97554 1.01551 1.09964 1.20591 1.30952 Alpha virt. eigenvalues -- 1.40408 1.46932 1.56733 1.62909 1.69460 Alpha virt. eigenvalues -- 1.81765 1.89969 1.94444 1.95330 1.98370 Alpha virt. eigenvalues -- 2.09375 2.14798 2.22736 2.29640 2.29934 Alpha virt. eigenvalues -- 2.35442 2.46620 2.53898 2.60579 2.77977 Alpha virt. eigenvalues -- 2.88160 4.11355 4.17162 4.32996 4.46627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754810 0.367337 0.689317 -0.035138 -0.024222 0.405155 2 H 0.367337 0.606499 -0.046843 0.006204 -0.008343 -0.057514 3 C 0.689317 -0.046843 5.008505 0.367294 0.364949 -0.035287 4 H -0.035138 0.006204 0.367294 0.583836 -0.044955 -0.012846 5 H -0.024222 -0.008343 0.364949 -0.044955 0.571134 0.005146 6 C 0.405155 -0.057514 -0.035287 -0.012846 0.005146 4.983861 7 H -0.034745 -0.001880 0.000745 0.000163 -0.000215 0.371838 8 H -0.040102 0.005461 -0.006868 0.007340 0.000047 0.371693 9 C -0.046867 -0.001424 -0.000848 0.000253 -0.000152 0.360553 10 H -0.003650 0.003927 0.000096 0.000019 0.000004 -0.035756 11 H 0.004268 -0.000088 -0.000055 -0.000011 0.000003 -0.026755 12 H -0.000720 -0.000154 0.001515 0.000051 -0.000043 -0.035283 7 8 9 10 11 12 1 C -0.034745 -0.040102 -0.046867 -0.003650 0.004268 -0.000720 2 H -0.001880 0.005461 -0.001424 0.003927 -0.000088 -0.000154 3 C 0.000745 -0.006868 -0.000848 0.000096 -0.000055 0.001515 4 H 0.000163 0.007340 0.000253 0.000019 -0.000011 0.000051 5 H -0.000215 0.000047 -0.000152 0.000004 0.000003 -0.000043 6 C 0.371838 0.371693 0.360553 -0.035756 -0.026755 -0.035283 7 H 0.591499 -0.035791 -0.042770 -0.003864 -0.002776 0.005429 8 H -0.035791 0.601368 -0.036424 0.004954 -0.002473 -0.004354 9 C -0.042770 -0.036424 5.088821 0.379031 0.367569 0.373491 10 H -0.003864 0.004954 0.379031 0.569346 -0.030298 -0.031974 11 H -0.002776 -0.002473 0.367569 -0.030298 0.576931 -0.030426 12 H 0.005429 -0.004354 0.373491 -0.031974 -0.030426 0.579518 Mulliken atomic charges: 1 1 C -0.035443 2 H 0.126818 3 C -0.342520 4 H 0.127791 5 H 0.136648 6 C -0.294806 7 H 0.152368 8 H 0.135150 9 C -0.441233 10 H 0.148165 11 H 0.144111 12 H 0.142951 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091375 2 H 0.000000 3 C -0.078081 4 H 0.000000 5 H 0.000000 6 C -0.007288 7 H 0.000000 8 H 0.000000 9 C -0.006006 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.065445 2 H -0.010643 3 C -0.102674 4 H 0.011819 5 H 0.016015 6 C 0.116247 7 H -0.049229 8 H -0.050030 9 C 0.101652 10 H -0.023925 11 H -0.043921 12 H -0.030754 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.054802 2 H 0.000000 3 C -0.074840 4 H 0.000000 5 H 0.000000 6 C 0.016987 7 H 0.000000 8 H 0.000000 9 C 0.003052 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.5152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3533 Y= -0.0074 Z= 0.2614 Tot= 0.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3051 YY= -26.0284 ZZ= -26.8946 XY= -0.5066 XZ= -0.7612 YZ= -1.1034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1042 YY= 0.3810 ZZ= -0.4852 XY= -0.5066 XZ= -0.7612 YZ= -1.1034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7813 YYY= -0.0999 ZZZ= 0.7589 XYY= 0.2085 XXY= -0.8219 XXZ= -0.9272 XZZ= -1.4413 YZZ= 0.2276 YYZ= 0.5070 XYZ= -1.2514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.5049 YYYY= -72.2629 ZZZZ= -62.8649 XXXY= -7.9570 XXXZ= -4.9361 YYYX= 0.0585 YYYZ= -2.9350 ZZZX= -0.5164 ZZZY= -0.1887 XXYY= -72.0297 XXZZ= -75.0939 YYZZ= -21.9467 XXYZ= -2.5770 YYXZ= -0.8789 ZZXY= 0.4928 N-N= 1.167902249291D+02 E-N=-5.964868246146D+02 KE= 1.555985195809D+02 Exact polarizability: 55.732 -0.198 37.334 -6.576 -4.579 34.250 Approx polarizability: 72.245 1.658 50.677 -13.249 -7.887 48.820 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198557 -0.000236039 -0.000104806 2 1 0.000059790 0.000197294 0.000060089 3 6 -0.000086311 -0.000319730 -0.000352645 4 1 0.000027564 0.000213221 0.000100194 5 1 0.000050953 0.000073563 0.000206086 6 6 0.000015320 0.000082132 0.000322265 7 1 0.000085412 -0.000127455 -0.000261938 8 1 0.000029957 0.000124599 -0.000005716 9 6 -0.000029357 -0.000043000 0.000221812 10 1 -0.000025559 0.000145261 -0.000019629 11 1 -0.000016757 -0.000009028 0.000106338 12 1 0.000087544 -0.000100819 -0.000272050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352645 RMS 0.000157234 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.1822194471D-04 Isotropic polarizability= 42.44 Bohr**3. 1 2 3 1 0.557240D+02 2 -0.210541D+00 0.373436D+02 3 -0.659293D+01 -0.457797D+01 0.342526D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.9789983868D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 16 D= 8.3499499974D-04 Max difference in off-diagonal hyperpolarizabilities= 3.9410690708D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.116376D+02 K= 2 block: 1 2 1 -0.294383D+01 2 -0.309461D+01 -0.378728D+01 K= 3 block: 1 2 3 1 -0.660126D+01 2 -0.653971D+01 0.540480D+01 3 -0.908070D+01 0.765513D+00 0.181443D+01 Full mass-weighted force constant matrix: Low frequencies --- -24.2415 -13.2397 -0.0006 -0.0003 0.0010 5.1731 Low frequencies --- 109.1370 235.5425 315.6912 Diagonal vibrational polarizability: 0.9181450 0.9009887 1.7367180 Diagonal vibrational hyperpolarizability: -8.3333703 7.4947156 -10.5418545 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 -- 109.1308 235.5393 315.6899 Red. masses -- 2.2567 1.0903 1.7823 Frc consts -- 0.0158 0.0356 0.1047 IR Inten -- 0.0677 0.0241 0.4156 Raman Activ -- 6.1774 0.3560 4.6492 Depolar (P) -- 0.7492 0.6718 0.7421 Depolar (U) -- 0.8566 0.8037 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.16 -0.01 0.03 -0.01 0.10 -0.05 0.08 2 1 0.14 0.21 0.40 -0.05 0.06 0.04 0.30 0.13 0.38 3 6 -0.11 -0.07 -0.14 0.03 -0.04 0.02 0.03 0.06 0.00 4 1 -0.24 -0.22 -0.39 0.09 -0.08 -0.03 -0.23 -0.09 -0.27 5 1 -0.09 -0.05 -0.16 0.00 -0.07 0.11 0.20 0.32 0.17 6 6 -0.02 0.01 0.13 -0.01 0.03 -0.04 0.03 -0.14 -0.06 7 1 -0.16 -0.11 0.13 0.01 0.05 -0.04 0.04 -0.06 -0.08 8 1 -0.01 0.08 0.24 -0.04 0.03 -0.06 0.09 -0.16 -0.09 9 6 0.11 0.00 -0.12 0.00 -0.02 0.01 -0.14 0.07 -0.02 10 1 0.12 -0.10 -0.28 0.40 -0.28 -0.28 -0.26 0.04 -0.12 11 1 0.06 -0.08 -0.14 -0.15 -0.26 0.52 -0.01 0.26 0.16 12 1 0.27 0.17 -0.13 -0.25 0.43 -0.15 -0.32 0.18 -0.09 4 5 6 A A A Frequencies -- 433.3152 653.7787 802.7550 Red. masses -- 1.9911 1.4915 1.1754 Frc consts -- 0.2203 0.3756 0.4463 IR Inten -- 0.7986 7.7344 2.8546 Raman Activ -- 2.7336 9.1593 0.3977 Depolar (P) -- 0.3594 0.6429 0.7497 Depolar (U) -- 0.5288 0.7827 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 -0.08 0.09 0.07 0.14 0.01 0.02 0.05 2 1 0.09 0.21 0.03 0.00 -0.17 -0.25 -0.11 0.00 0.00 3 6 0.16 -0.07 -0.01 0.03 -0.01 -0.04 -0.02 -0.01 0.01 4 1 0.46 -0.21 -0.18 0.17 0.21 0.33 -0.10 0.04 0.07 5 1 0.02 -0.24 0.26 -0.16 -0.33 -0.57 -0.02 -0.02 -0.15 6 6 -0.10 -0.02 0.07 -0.01 -0.02 0.00 0.04 0.01 -0.09 7 1 -0.08 -0.34 0.17 -0.17 0.22 -0.11 -0.19 -0.48 0.00 8 1 -0.31 0.16 0.30 0.00 -0.14 -0.19 0.06 0.28 0.37 9 6 -0.10 -0.02 -0.01 -0.07 -0.03 -0.03 0.02 0.01 -0.04 10 1 -0.23 0.03 0.02 -0.17 -0.04 -0.08 0.19 0.18 0.31 11 1 -0.05 0.06 -0.12 0.00 0.07 0.04 0.02 0.01 0.22 12 1 -0.04 -0.09 0.02 -0.15 0.03 -0.06 -0.39 -0.29 -0.03 7 8 9 A A A Frequencies -- 864.6337 937.4404 996.0799 Red. masses -- 1.9634 1.3521 1.2069 Frc consts -- 0.8648 0.7001 0.7055 IR Inten -- 1.7355 37.7459 2.4821 Raman Activ -- 6.0044 0.4090 0.4188 Depolar (P) -- 0.2534 0.7467 0.7149 Depolar (U) -- 0.4043 0.8550 0.8337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 -0.02 -0.02 -0.03 -0.04 0.00 -0.02 0.01 2 1 -0.03 0.09 -0.07 0.00 0.01 0.02 0.34 -0.11 -0.10 3 6 -0.10 0.04 0.01 0.05 0.08 0.14 -0.05 0.07 -0.02 4 1 0.28 -0.03 -0.03 -0.21 -0.34 -0.56 0.40 -0.07 -0.15 5 1 -0.35 -0.28 0.21 -0.22 -0.35 -0.57 -0.29 -0.23 0.29 6 6 0.06 -0.16 -0.04 0.00 0.00 0.00 0.04 -0.02 0.04 7 1 0.02 -0.11 -0.06 0.03 0.00 0.01 -0.02 0.11 -0.01 8 1 -0.08 -0.18 -0.12 0.00 0.00 0.00 0.44 -0.09 0.05 9 6 0.14 -0.01 0.05 0.00 0.00 0.00 -0.05 0.03 -0.05 10 1 -0.24 0.01 -0.06 0.00 -0.01 -0.01 0.25 0.06 0.13 11 1 0.42 0.42 0.23 -0.01 -0.01 -0.01 -0.22 -0.23 -0.04 12 1 -0.09 0.14 -0.04 0.02 0.01 0.00 -0.06 -0.18 0.01 10 11 12 A A A Frequencies -- 1028.3555 1041.1598 1104.4151 Red. masses -- 1.7676 1.3075 1.6732 Frc consts -- 1.1014 0.8351 1.2024 IR Inten -- 3.4933 7.8259 2.9469 Raman Activ -- 5.8010 0.7646 3.0798 Depolar (P) -- 0.5738 0.3599 0.2205 Depolar (U) -- 0.7292 0.5293 0.3614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.05 -0.01 -0.06 -0.06 0.03 0.06 0.07 2 1 -0.05 0.35 0.45 0.35 0.31 0.58 -0.14 -0.06 -0.14 3 6 -0.05 0.00 0.02 0.02 0.01 0.00 -0.02 0.00 0.00 4 1 0.03 0.17 0.30 0.19 0.21 0.35 -0.02 0.02 0.04 5 1 -0.14 -0.14 -0.16 -0.09 -0.17 -0.27 -0.07 -0.07 -0.06 6 6 0.19 0.05 0.02 -0.10 -0.04 -0.02 0.00 -0.11 -0.14 7 1 0.48 -0.11 0.14 -0.16 -0.02 -0.05 0.39 -0.32 0.03 8 1 0.11 0.10 0.09 -0.07 -0.07 -0.06 -0.09 0.03 0.07 9 6 -0.11 -0.10 -0.03 0.05 0.07 0.02 -0.04 0.10 0.08 10 1 -0.22 -0.16 -0.17 0.20 0.09 0.10 0.25 -0.06 -0.09 11 1 -0.08 -0.04 -0.12 -0.02 -0.04 0.02 -0.28 -0.26 -0.30 12 1 -0.01 0.01 -0.04 0.08 -0.01 0.05 0.51 0.13 0.18 13 14 15 A A A Frequencies -- 1211.7800 1305.4392 1331.4988 Red. masses -- 1.9201 1.1750 1.2509 Frc consts -- 1.6612 1.1797 1.3067 IR Inten -- 0.2238 0.0495 2.0197 Raman Activ -- 2.0127 16.8576 18.8521 Depolar (P) -- 0.7486 0.6881 0.4575 Depolar (U) -- 0.8562 0.8153 0.6278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.15 -0.07 0.04 -0.03 0.03 0.00 0.07 -0.03 2 1 -0.29 0.20 -0.01 0.00 -0.06 -0.01 0.81 -0.10 -0.25 3 6 0.05 -0.07 0.02 -0.03 0.02 0.00 -0.04 -0.08 0.06 4 1 -0.31 0.03 0.10 0.02 0.00 -0.01 -0.36 0.00 0.15 5 1 0.23 0.17 -0.18 -0.10 -0.08 0.07 0.01 -0.01 -0.02 6 6 0.01 -0.14 0.11 -0.02 0.00 0.04 -0.04 0.03 -0.03 7 1 0.11 0.21 0.03 0.57 0.07 0.17 0.24 -0.01 0.05 8 1 0.33 -0.36 -0.14 -0.63 -0.02 -0.20 0.11 0.06 0.07 9 6 -0.01 0.06 -0.08 0.03 0.03 -0.08 0.01 -0.02 0.00 10 1 0.29 0.15 0.20 0.11 0.15 0.15 -0.02 0.00 0.02 11 1 -0.13 -0.14 0.10 -0.03 -0.06 0.12 0.07 0.07 0.02 12 1 -0.09 -0.24 -0.01 -0.21 -0.19 -0.07 -0.02 0.05 -0.03 16 17 18 A A A Frequencies -- 1364.8062 1436.3019 1476.8759 Red. masses -- 1.4014 1.2273 1.1866 Frc consts -- 1.5380 1.4918 1.5250 IR Inten -- 4.2588 0.7723 1.0975 Raman Activ -- 4.1912 3.3349 14.6590 Depolar (P) -- 0.7328 0.6913 0.4713 Depolar (U) -- 0.8458 0.8174 0.6406 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 0.01 0.01 -0.01 -0.10 0.01 0.03 2 1 0.20 0.00 -0.08 0.00 0.02 0.00 0.25 -0.07 -0.07 3 6 -0.03 -0.02 0.03 0.00 0.00 0.00 -0.03 -0.02 0.02 4 1 -0.27 0.01 0.06 -0.05 0.01 0.02 0.55 -0.16 -0.12 5 1 -0.09 -0.08 0.13 -0.02 -0.03 0.01 0.35 0.43 -0.39 6 6 0.16 -0.02 0.04 -0.02 -0.01 -0.01 0.05 0.01 0.00 7 1 -0.60 -0.03 -0.16 0.02 0.01 0.00 -0.01 -0.19 0.05 8 1 -0.56 -0.02 -0.19 0.07 0.00 0.03 -0.14 -0.07 -0.18 9 6 -0.04 0.05 0.01 0.11 0.06 0.06 0.00 0.01 0.00 10 1 0.10 -0.04 -0.07 -0.45 -0.08 -0.35 0.00 -0.02 -0.05 11 1 -0.15 -0.12 -0.09 -0.26 -0.45 -0.24 -0.03 -0.04 -0.03 12 1 0.07 -0.09 0.06 -0.52 -0.21 -0.01 -0.04 -0.06 0.01 19 20 21 A A A Frequencies -- 1511.3297 1527.7697 1537.6199 Red. masses -- 1.0778 1.0413 1.0694 Frc consts -- 1.4504 1.4321 1.4896 IR Inten -- 2.6311 5.0966 3.8968 Raman Activ -- 21.5510 21.1967 7.7814 Depolar (P) -- 0.7370 0.7401 0.7117 Depolar (U) -- 0.8486 0.8507 0.8315 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 -0.04 0.00 -0.01 -0.03 0.00 0.01 -0.01 -0.01 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 4 1 -0.11 0.03 0.01 -0.01 0.00 0.00 -0.07 0.02 0.01 5 1 -0.06 -0.08 0.08 -0.01 -0.01 0.01 -0.04 -0.05 0.05 6 6 -0.02 0.07 0.02 -0.01 0.00 0.02 -0.03 0.05 0.01 7 1 -0.06 -0.59 0.19 0.03 -0.02 0.03 0.03 -0.23 0.10 8 1 0.17 -0.32 -0.52 -0.01 -0.05 -0.05 0.13 -0.11 -0.19 9 6 0.01 -0.02 0.00 -0.01 -0.01 0.05 -0.02 0.04 0.00 10 1 -0.11 0.14 0.21 0.49 -0.15 -0.03 0.16 -0.30 -0.46 11 1 -0.07 -0.12 -0.04 0.17 0.28 -0.63 0.14 0.25 0.22 12 1 -0.01 0.26 -0.07 -0.45 0.11 -0.09 0.10 -0.59 0.19 22 23 24 A A A Frequencies -- 1733.6562 3020.3071 3046.6101 Red. masses -- 4.4844 1.0656 1.0353 Frc consts -- 7.9410 5.7273 5.6618 IR Inten -- 7.9256 31.5949 31.4018 Raman Activ -- 19.1623 116.9292 107.8063 Depolar (P) -- 0.1477 0.1909 0.0086 Depolar (U) -- 0.2574 0.3206 0.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.04 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.34 0.23 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 3 6 -0.32 -0.08 0.17 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.41 -0.30 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.01 0.39 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.01 0.02 0.01 -0.05 -0.05 0.00 0.00 0.00 7 1 -0.11 0.05 -0.01 -0.22 0.24 0.86 0.00 0.00 0.01 8 1 0.17 -0.05 -0.01 0.06 0.30 -0.21 -0.01 -0.03 0.02 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 10 1 0.02 -0.01 0.00 0.00 0.01 0.00 0.11 0.54 -0.34 11 1 0.01 0.03 0.01 0.04 -0.03 0.00 0.45 -0.32 -0.01 12 1 0.03 0.00 0.01 0.01 -0.01 -0.06 -0.11 0.13 0.50 25 26 27 A A A Frequencies -- 3068.9863 3112.3094 3121.2082 Red. masses -- 1.0961 1.1017 1.1031 Frc consts -- 6.0825 6.2876 6.3316 IR Inten -- 11.5669 35.7126 36.5357 Raman Activ -- 91.6337 55.2443 63.0858 Depolar (P) -- 0.6823 0.5774 0.7331 Depolar (U) -- 0.8111 0.7321 0.8460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 2 1 -0.01 -0.10 0.06 0.01 0.11 -0.07 0.00 0.08 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 6 6 -0.02 -0.05 0.06 0.00 0.01 -0.01 0.00 0.00 -0.01 7 1 0.08 -0.10 -0.31 -0.01 0.02 0.05 -0.02 0.03 0.10 8 1 0.14 0.75 -0.47 -0.03 -0.16 0.10 -0.01 -0.05 0.03 9 6 0.00 0.01 -0.02 -0.03 0.07 -0.05 0.05 -0.03 -0.07 10 1 -0.03 -0.13 0.08 -0.13 -0.60 0.37 -0.02 -0.14 0.07 11 1 0.08 -0.05 -0.01 0.50 -0.33 -0.02 -0.46 0.32 0.00 12 1 -0.03 0.04 0.15 -0.05 0.08 0.22 -0.15 0.19 0.75 28 29 30 A A A Frequencies -- 3133.2681 3155.3321 3233.2001 Red. masses -- 1.0846 1.0654 1.1155 Frc consts -- 6.2737 6.2499 6.8706 IR Inten -- 38.1056 6.3306 23.1548 Raman Activ -- 48.1706 122.6318 71.4783 Depolar (P) -- 0.4450 0.1210 0.6328 Depolar (U) -- 0.6159 0.2159 0.7751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.04 0.01 0.02 -0.01 0.00 0.01 -0.01 2 1 0.04 0.80 -0.50 -0.01 -0.18 0.11 -0.01 -0.09 0.06 3 6 -0.01 0.00 0.00 -0.05 -0.03 0.04 -0.05 0.08 -0.03 4 1 0.01 0.09 -0.06 0.06 0.66 -0.42 -0.06 -0.51 0.33 5 1 0.17 -0.13 0.01 0.47 -0.35 0.04 0.63 -0.46 0.04 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.00 0.01 8 1 0.02 0.11 -0.07 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.09 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.02 -0.08 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 79.79003 438.28898 448.46079 X 0.99999 0.00093 -0.00425 Y -0.00208 0.96057 -0.27803 Z 0.00382 0.27804 0.96056 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.08552 0.19762 0.19314 Rotational constants (GHZ): 22.61863 4.11770 4.02430 Zero-point vibrational energy 286210.1 (Joules/Mol) 68.40586 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.01 338.89 454.21 623.44 940.64 (Kelvin) 1154.98 1244.01 1348.77 1433.14 1479.57 1497.99 1589.01 1743.48 1878.23 1915.73 1963.65 2066.52 2124.89 2174.46 2198.12 2212.29 2494.34 4345.54 4383.39 4415.58 4477.91 4490.72 4508.07 4539.81 4651.85 Zero-point correction= 0.109012 (Hartree/Particle) Thermal correction to Energy= 0.114265 Thermal correction to Enthalpy= 0.115210 Thermal correction to Gibbs Free Energy= 0.081520 Sum of electronic and zero-point Energies= -157.112055 Sum of electronic and thermal Energies= -157.106802 Sum of electronic and thermal Enthalpies= -157.105857 Sum of electronic and thermal Free Energies= -157.139547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.703 17.647 70.905 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 24.265 Vibrational 69.925 11.685 8.647 Vibration 1 0.606 1.942 3.284 Vibration 2 0.655 1.786 1.836 Vibration 3 0.703 1.644 1.332 Vibration 4 0.794 1.398 0.848 Q Log10(Q) Ln(Q) Total Bot 0.318701D-37 -37.496617 -86.339151 Total V=0 0.441739D+13 12.645166 29.116570 Vib (Bot) 0.430879D-49 -49.365645 -113.668598 Vib (Bot) 1 0.187710D+01 0.273487 0.629728 Vib (Bot) 2 0.834155D+00 -0.078753 -0.181336 Vib (Bot) 3 0.596992D+00 -0.224032 -0.515852 Vib (Bot) 4 0.401064D+00 -0.396786 -0.913634 Vib (V=0) 0.597224D+01 0.776138 1.787123 Vib (V=0) 1 0.244255D+01 0.387844 0.893043 Vib (V=0) 2 0.147253D+01 0.168064 0.386982 Vib (V=0) 3 0.127872D+01 0.106774 0.245857 Vib (V=0) 4 0.114098D+01 0.057277 0.131886 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164993D+08 7.217465 16.618827 Rotational 0.448294D+05 4.651563 10.710620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008292 -0.000001152 -0.000005014 2 1 -0.000002110 -0.000002644 0.000007116 3 6 -0.000007880 0.000008964 0.000023302 4 1 0.000005150 0.000002323 -0.000001761 5 1 0.000004068 -0.000000286 0.000005796 6 6 -0.000009755 -0.000003623 -0.000008760 7 1 0.000005118 -0.000002778 0.000002699 8 1 0.000003864 0.000002329 0.000001886 9 6 -0.000001246 -0.000000227 -0.000007008 10 1 -0.000004674 0.000000024 -0.000005269 11 1 -0.000000194 -0.000002088 -0.000008004 12 1 -0.000000633 -0.000000842 -0.000004984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023302 RMS 0.000006175 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000008( 1) -0.000001( 13) -0.000005( 25) 2 H -0.000002( 2) -0.000003( 14) 0.000007( 26) 3 C -0.000008( 3) 0.000009( 15) 0.000023( 27) 4 H 0.000005( 4) 0.000002( 16) -0.000002( 28) 5 H 0.000004( 5) 0.000000( 17) 0.000006( 29) 6 C -0.000010( 6) -0.000004( 18) -0.000009( 30) 7 H 0.000005( 7) -0.000003( 19) 0.000003( 31) 8 H 0.000004( 8) 0.000002( 20) 0.000002( 32) 9 C -0.000001( 9) 0.000000( 21) -0.000007( 33) 10 H -0.000005( 10) 0.000000( 22) -0.000005( 34) 11 H 0.000000( 11) -0.000002( 23) -0.000008( 35) 12 H -0.000001( 12) -0.000001( 24) -0.000005( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000023302 RMS 0.000006175 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 --- 0.00100 0.00240 0.00709 0.01356 0.02746 Eigenvalues --- 0.03260 0.04692 0.05007 0.06298 0.07125 Eigenvalues --- 0.07738 0.08770 0.09845 0.11507 0.12500 Eigenvalues --- 0.14001 0.16304 0.17615 0.20973 0.24292 Eigenvalues --- 0.35615 0.50194 0.58412 0.70034 0.72318 Eigenvalues --- 0.75400 0.82710 0.83666 0.95195 1.48171 Angle between quadratic step and forces= 83.16 degrees. Linear search not attempted -- first point. TrRot= 0.000011 -0.000035 -0.000007 0.000001 0.000009 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.35533 0.00001 0.00000 0.00010 0.00012 1.35545 Y1 0.70403 0.00000 0.00000 -0.00067 -0.00071 0.70332 Z1 0.51325 -0.00001 0.00000 0.00004 0.00002 0.51326 X2 1.46043 0.00000 0.00000 -0.00004 0.00000 1.46042 Y2 1.25268 0.00000 0.00000 -0.00181 -0.00184 1.25085 Z2 2.50006 0.00001 0.00000 0.00037 0.00035 2.50041 X3 3.48337 -0.00001 0.00000 0.00026 0.00026 3.48364 Y3 0.13202 0.00001 0.00000 0.00056 0.00053 0.13255 Z3 -0.70911 0.00002 0.00000 -0.00024 -0.00028 -0.70939 X4 3.47295 0.00001 0.00000 0.00047 0.00046 3.47341 Y4 -0.43083 0.00000 0.00000 0.00174 0.00171 -0.42912 Z4 -2.68762 0.00000 0.00000 -0.00059 -0.00063 -2.68825 X5 5.31794 0.00000 0.00000 0.00025 0.00026 5.31820 Y5 0.20770 0.00000 0.00000 0.00047 0.00044 0.20814 Z5 0.21130 0.00001 0.00000 -0.00019 -0.00024 0.21106 X6 -1.25758 -0.00001 0.00000 0.00011 0.00011 -1.25747 Y6 0.63264 0.00000 0.00000 -0.00044 -0.00047 0.63217 Z6 -0.60707 -0.00001 0.00000 -0.00005 -0.00005 -0.60712 X7 -2.09649 0.00001 0.00000 0.00055 0.00055 -2.09594 Y7 2.53309 0.00000 0.00000 -0.00023 -0.00027 2.53282 Z7 -0.51207 0.00000 0.00000 -0.00036 -0.00035 -0.51242 X8 -1.13736 0.00000 0.00000 0.00012 0.00011 -1.13725 Y8 0.14073 0.00000 0.00000 -0.00075 -0.00078 0.13995 Z8 -2.61812 0.00000 0.00000 0.00004 0.00004 -2.61808 X9 -3.01745 0.00000 0.00000 -0.00038 -0.00036 -3.01780 Y9 -1.23175 0.00000 0.00000 0.00025 0.00021 -1.23154 Z9 0.76269 -0.00001 0.00000 0.00021 0.00024 0.76292 X10 -3.18649 0.00000 0.00000 -0.00096 -0.00092 -3.18741 Y10 -0.76198 0.00000 0.00000 0.00116 0.00112 -0.76086 Z10 2.77431 -0.00001 0.00000 -0.00005 -0.00003 2.77428 X11 -4.91976 0.00000 0.00000 -0.00013 -0.00012 -4.91988 Y11 -1.19633 0.00000 0.00000 0.00002 -0.00002 -1.19635 Z11 -0.05514 -0.00001 0.00000 -0.00037 -0.00033 -0.05547 X12 -2.29330 0.00000 0.00000 -0.00050 -0.00048 -2.29378 Y12 -3.16674 0.00000 0.00000 0.00013 0.00009 -3.16665 Z12 0.62874 0.00000 0.00000 0.00125 0.00126 0.63001 Item Value Threshold Converged? 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MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 24 minutes 35.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 12:56:01 2010.