Entering Gaussian System, Link 0=g03 Input=i0005.gjf Output=i0005.log Initial command: l1.exe .\gxx.inp i0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2200. 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 19-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; -------------- Carbon Dioxide -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 0. 1.16924 O 0. 0. -1.16923 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 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169235 3 8 0 0.000000 0.000000 -1.169235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169236 0.000000 3 O 1.169235 2.338470 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169235 3 8 0 0.000000 0.000000 -1.169235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5558390 11.5558390 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 2.209534387550 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.000000000000 2.209534387550 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.000000000000 2.209534387550 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 2.209534387550 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 0.000000000000 0.000000000000 -2.209534387550 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 0.000000000000 0.000000000000 -2.209534387550 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 0.000000000000 0.000000000000 -2.209534387550 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 0.000000000000 0.000000000000 -2.209534387550 0.8000000000D+00 0.1000000000D+01 There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9307571411 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 NBFU= 14 2 4 4 1 10 5 5 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. 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= 1061645. 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) = -188.580940205 A.U. after 10 cycles Convg = 0.1826D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966753. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 7 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 8.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 55 with in-core refinement. Isotropic polarizability for W= 0.000000 12.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.23661 -19.23660 -10.38532 -1.16094 -1.11960 Alpha occ. eigenvalues -- -0.56235 -0.51655 -0.51274 -0.51274 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02986 0.02986 0.08430 0.36578 0.47261 Alpha virt. eigenvalues -- 0.47261 0.58430 0.73518 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03760 1.04163 1.04163 1.37738 Alpha virt. eigenvalues -- 1.39391 1.39391 1.40634 1.40634 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83355 2.02754 2.02754 2.12094 Alpha virt. eigenvalues -- 2.12094 2.72049 2.91513 2.95387 2.95387 Alpha virt. eigenvalues -- 3.04918 3.74158 4.38877 4.44994 Molecular Orbital Coefficients 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O EIGENVALUES -- -19.23661 -19.23660 -10.38532 -1.16094 -1.11960 1 1 C 1S -0.00014 0.00000 0.99281 -0.15672 0.00000 2 2S 0.00016 0.00000 0.04954 0.30204 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00015 0.00000 0.00000 0.33636 6 3S -0.00536 0.00000 -0.00075 0.03945 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00730 0.00000 0.00000 -0.01926 10 4XX -0.00005 0.00000 -0.01043 -0.02960 0.00000 11 4YY -0.00005 0.00000 -0.01043 -0.02960 0.00000 12 4ZZ -0.00321 0.00000 -0.00633 0.03058 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.70204 0.70182 -0.00027 -0.13476 -0.14689 17 2S 0.01855 0.01745 0.00010 0.29113 0.32542 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00165 -0.00082 0.00046 -0.12568 -0.13005 21 3S 0.00965 0.01429 -0.00324 0.26539 0.26988 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00194 -0.00178 0.00294 -0.05385 -0.02207 25 4XX -0.00578 -0.00618 0.00034 -0.00769 -0.00533 26 4YY -0.00578 -0.00618 0.00034 -0.00769 -0.00533 27 4ZZ -0.00432 -0.00593 -0.00093 0.01189 0.00721 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.70204 -0.70182 -0.00027 -0.13476 0.14689 32 2S 0.01855 -0.01745 0.00010 0.29113 -0.32542 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00165 -0.00082 -0.00046 0.12568 -0.13005 36 3S 0.00965 -0.01429 -0.00324 0.26539 -0.26988 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00194 -0.00178 -0.00294 0.05385 -0.02207 40 4XX -0.00578 0.00618 0.00034 -0.00769 0.00533 41 4YY -0.00578 0.00618 0.00034 -0.00769 0.00533 42 4ZZ -0.00432 0.00593 -0.00093 0.01189 -0.00721 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O EIGENVALUES -- -0.56235 -0.51655 -0.51274 -0.51274 -0.36997 1 1 C 1S 0.13528 0.00000 0.00000 0.00000 0.00000 2 2S -0.31502 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40158 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40158 0.00000 5 2PZ 0.00000 -0.35124 0.00000 0.00000 0.00000 6 3S -0.19000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15838 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15838 0.00000 9 3PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 10 4XX 0.01209 0.00000 0.00000 0.00000 0.00000 11 4YY 0.01209 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.02325 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.05770 16 2 O 1S -0.09488 -0.07147 0.00000 0.00000 0.00000 17 2S 0.21186 0.15654 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.35186 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35186 0.47252 20 2PZ 0.33045 0.39347 0.00000 0.00000 0.00000 21 3S 0.34267 0.29209 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19267 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19267 0.32790 24 3PZ 0.17280 0.18228 0.00000 0.00000 0.00000 25 4XX 0.00266 0.00221 0.00000 0.00000 0.00000 26 4YY 0.00266 0.00221 0.00000 0.00000 0.00000 27 4ZZ -0.03347 -0.02426 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02883 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02883 -0.02235 31 3 O 1S -0.09488 0.07147 0.00000 0.00000 0.00000 32 2S 0.21186 -0.15654 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.35186 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.35186 -0.47252 35 2PZ -0.33045 0.39347 0.00000 0.00000 0.00000 36 3S 0.34267 -0.29209 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.19267 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.19267 -0.32790 39 3PZ -0.17280 0.18228 0.00000 0.00000 0.00000 40 4XX 0.00266 -0.00221 0.00000 0.00000 0.00000 41 4YY 0.00266 -0.00221 0.00000 0.00000 0.00000 42 4ZZ -0.03347 0.02426 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02883 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02883 -0.02235 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V EIGENVALUES -- -0.36997 0.02986 0.02986 0.08430 0.36578 1 1 C 1S 0.00000 0.00000 0.00000 -0.09958 0.00000 2 2S 0.00000 0.00000 0.00000 0.06390 0.00000 3 2PX 0.00000 0.60012 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.60012 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06573 6 3S 0.00000 0.00000 0.00000 2.23016 0.00000 7 3PX 0.00000 0.59529 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.59529 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 4.14210 10 4XX 0.00000 0.00000 0.00000 0.02107 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02107 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.04078 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05770 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 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0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07852 32 2S -0.04349 0.52138 33 2PX 0.00000 0.00000 0.69415 34 2PY 0.00000 0.00000 0.00000 0.69415 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.59346 36 3S -0.03747 0.43349 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.22341 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.22341 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889 40 4XX -0.00047 -0.00359 0.00000 0.00000 0.00000 41 4YY -0.00047 -0.00359 0.00000 0.00000 0.00000 42 4ZZ -0.00033 -0.00576 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.69262 37 3PX 0.00000 0.28929 38 3PY 0.00000 0.00000 0.28929 39 3PZ 0.00000 0.00000 0.00000 0.13297 40 4XX -0.00289 0.00000 0.00000 0.00000 0.00034 41 4YY -0.00289 0.00000 0.00000 0.00000 0.00011 42 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00034 42 4ZZ -0.00014 0.00391 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00266 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 Gross orbital populations: 1 1 1 C 1S 1.99231 2 2S 0.73500 3 2PX 0.56023 4 2PY 0.56023 5 2PZ 0.81162 6 3S 0.12857 7 3PX 0.23116 8 3PY 0.23116 9 3PZ -0.03351 10 4XX -0.03620 11 4YY -0.03620 12 4ZZ 0.03480 13 4XY 0.00000 14 4XZ 0.05066 15 4YZ 0.05066 16 2 O 1S 1.99248 17 2S 0.92524 18 2PX 0.97495 19 2PY 0.97495 20 2PZ 0.91232 21 3S 0.97868 22 3PX 0.59229 23 3PY 0.59229 24 3PZ 0.40703 25 4XX -0.00903 26 4YY -0.00903 27 4ZZ 0.00411 28 4XY 0.00000 29 4XZ 0.01174 30 4YZ 0.01174 31 3 O 1S 1.99248 32 2S 0.92524 33 2PX 0.97495 34 2PY 0.97495 35 2PZ 0.91232 36 3S 0.97868 37 3PX 0.59229 38 3PY 0.59229 39 3PZ 0.40703 40 4XX -0.00903 41 4YY -0.00903 42 4ZZ 0.00411 43 4XY 0.00000 44 4XZ 0.01174 45 4YZ 0.01174 Condensed to atoms (all electrons): 1 2 3 1 C 4.105638 0.587425 0.587425 2 O 0.587425 7.793979 -0.021648 3 O 0.587425 -0.021648 7.793979 Mulliken atomic charges: 1 1 C 0.719511 2 O -0.359756 3 O -0.359756 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.719511 2 O -0.359756 3 O -0.359756 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.086193 2 O -0.543096 3 O -0.543096 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.086193 2 O -0.543096 3 O -0.543096 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 113.6634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4512 YY= -14.4512 ZZ= -18.9147 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4878 YY= 1.4878 ZZ= -2.9757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3569 YYYY= -10.3569 ZZZZ= -100.5055 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4523 XXZZ= -18.0733 YYZZ= -18.0733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793075714108D+01 E-N=-5.588830537165D+02 KE= 1.869154409638D+02 Symmetry AG KE= 1.008891175620D+02 Symmetry B1G KE= 1.111589178326D-33 Symmetry B2G KE= 4.896481306224D+00 Symmetry B3G KE= 4.896481306224D+00 Symmetry AU KE= 1.942554700889D-34 Symmetry B1U KE= 6.901011988425D+01 Symmetry B2U KE= 3.611620452528D+00 Symmetry B3U KE= 3.611620452528D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.23661 29.02998 2 (SGU)--O -19.23660 29.02275 3 (SGG)--O -10.38532 15.88056 4 (SGG)--O -1.16094 2.76908 5 (SGU)--O -1.11960 2.86905 6 (SGG)--O -0.56235 2.76493 7 (SGU)--O -0.51655 2.61326 8 (PIU)--O -0.51274 1.80581 9 (PIU)--O -0.51274 1.80581 10 (PIG)--O -0.36997 2.44824 11 (PIG)--O -0.36997 2.44824 12 (PIU)--V 0.02986 2.45606 13 (PIU)--V 0.02986 2.45606 14 (SGG)--V 0.08430 2.14939 15 (SGU)--V 0.36578 1.36285 16 (PIU)--V 0.47261 1.79522 17 (PIU)--V 0.47261 1.79522 18 (SGG)--V 0.58430 3.14909 19 (SGU)--V 0.73518 2.77373 20 (SGG)--V 0.78154 2.08472 21 (PIG)--V 0.87419 3.31785 22 (PIG)--V 0.87419 3.31785 23 (SGU)--V 1.03760 4.93409 24 (PIU)--V 1.04163 3.35608 25 (PIU)--V 1.04163 3.35608 26 (SGG)--V 1.37738 2.38292 27 (DLTG)--V 1.39391 2.54716 28 (DLTG)--V 1.39391 2.54716 29 (PIG)--V 1.40634 2.84279 30 (PIG)--V 1.40634 2.84279 31 (DLTU)--V 1.72628 2.80253 32 (DLTU)--V 1.72628 2.80253 33 (SGU)--V 1.83355 3.29778 34 (DLTG)--V 2.02754 3.18121 35 (DLTG)--V 2.02754 3.18121 36 (PIU)--V 2.12094 3.54459 37 (PIU)--V 2.12094 3.54459 38 (SGG)--V 2.72049 5.05259 39 (SGU)--V 2.91513 5.33330 40 (PIG)--V 2.95387 4.36608 41 (PIG)--V 2.95387 4.36608 42 (SGG)--V 3.04918 6.40811 43 (SGG)--V 3.74158 10.02619 44 (SGG)--V 4.38877 10.73334 45 (SGU)--V 4.44994 12.28429 Total kinetic energy from orbitals= 1.869154409638D+02 Exact polarizability: 7.689 0.000 7.689 0.000 0.000 22.077 Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000147036 3 8 0.000000000 0.000000000 0.000147036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147036 RMS 0.000069314 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) 0.000000( 7) 2 O 0.000000( 2) 0.000000( 5) -0.000147( 8) 3 O 0.000000( 3) 0.000000( 6) 0.000147( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000147036 RMS 0.000069314 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9307571411 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 57.9307571411 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= 1061552. SCF Done: E(RB+HF-LYP) = -188.580953933 A.U. after 7 cycles Convg = 0.1292D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966416. 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. 2 vectors were produced by pass 6. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 12.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23661 -19.23660 -10.38533 -1.16095 -1.11961 Alpha occ. eigenvalues -- -0.56235 -0.51655 -0.51274 -0.51274 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02985 0.02986 0.08430 0.36577 0.47259 Alpha virt. eigenvalues -- 0.47261 0.58432 0.73518 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87420 1.03759 1.04163 1.04163 1.37738 Alpha virt. eigenvalues -- 1.39391 1.39391 1.40634 1.40634 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83355 2.02754 2.02754 2.12094 Alpha virt. eigenvalues -- 2.12094 2.72049 2.91513 2.95387 2.95387 Alpha virt. eigenvalues -- 3.04918 3.74158 4.38877 4.44994 Condensed to atoms (all electrons): 1 2 3 1 C 4.105714 0.587394 0.587394 2 O 0.587394 7.794006 -0.021650 3 O 0.587394 -0.021650 7.794006 Mulliken atomic charges: 1 1 C 0.719499 2 O -0.359750 3 O -0.359750 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.719499 2 O -0.359750 3 O -0.359750 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.086256 2 O -0.543128 3 O -0.543128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.086256 2 O -0.543128 3 O -0.543128 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 113.6635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0369 Y= 0.0000 Z= 0.0000 Tot= 0.0369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4512 YY= -14.4512 ZZ= -18.9146 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4878 YY= 1.4878 ZZ= -2.9756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0361 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0120 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0443 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3570 YYYY= -10.3569 ZZZZ= -100.5054 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4523 XXZZ= -18.0733 YYZZ= -18.0733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793075714108D+01 E-N=-5.588830215068D+02 KE= 1.869154317608D+02 Exact polarizability: 7.689 0.000 7.689 0.000 0.000 22.078 Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.792 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990881 0.000000000 0.000000000 2 8 0.000495441 0.000000000 -0.000144559 3 8 0.000495441 0.000000000 0.000144559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990881 RMS 0.000410225 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9307571411 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 57.9307571411 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= 1061552. SCF Done: E(RB+HF-LYP) = -188.580953933 A.U. after 7 cycles Convg = 0.1292D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966416. 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. 2 vectors were produced by pass 6. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 12.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23661 -19.23660 -10.38533 -1.16095 -1.11961 Alpha occ. eigenvalues -- -0.56235 -0.51655 -0.51274 -0.51274 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02985 0.02986 0.08430 0.36577 0.47259 Alpha virt. eigenvalues -- 0.47261 0.58432 0.73518 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87420 1.03759 1.04163 1.04163 1.37738 Alpha virt. eigenvalues -- 1.39391 1.39391 1.40634 1.40634 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83355 2.02754 2.02754 2.12094 Alpha virt. eigenvalues -- 2.12094 2.72049 2.91513 2.95387 2.95387 Alpha virt. eigenvalues -- 3.04918 3.74158 4.38877 4.44994 Condensed to atoms (all electrons): 1 2 3 1 C 4.105714 0.587394 0.587394 2 O 0.587394 7.794006 -0.021650 3 O 0.587394 -0.021650 7.794006 Mulliken atomic charges: 1 1 C 0.719499 2 O -0.359750 3 O -0.359750 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.719499 2 O -0.359750 3 O -0.359750 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.086256 2 O -0.543128 3 O -0.543128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.086256 2 O -0.543128 3 O -0.543128 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 113.6635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0369 Z= 0.0000 Tot= 0.0369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4512 YY= -14.4512 ZZ= -18.9146 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4878 YY= 1.4878 ZZ= -2.9756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0361 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0120 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0443 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3569 YYYY= -10.3570 ZZZZ= -100.5054 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4523 XXZZ= -18.0733 YYZZ= -18.0733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793075714108D+01 E-N=-5.588830215068D+02 KE= 1.869154317608D+02 Exact polarizability: 7.689 0.000 7.689 0.000 0.000 22.078 Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.792 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000990881 0.000000000 2 8 0.000000000 0.000495441 -0.000144559 3 8 0.000000000 0.000495441 0.000144559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990881 RMS 0.000410225 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9307571411 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 57.9307571411 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= 1061552. SCF Done: E(RB+HF-LYP) = -188.580979626 A.U. after 8 cycles Convg = 0.3557D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 966416. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 12.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23716 -19.23607 -10.38532 -1.16097 -1.11959 Alpha occ. eigenvalues -- -0.56243 -0.51648 -0.51275 -0.51275 -0.36996 Alpha occ. eigenvalues -- -0.36996 Alpha virt. eigenvalues -- 0.02986 0.02986 0.08429 0.36577 0.47261 Alpha virt. eigenvalues -- 0.47261 0.58430 0.73499 0.78172 0.87416 Alpha virt. eigenvalues -- 0.87416 1.03761 1.04166 1.04166 1.37737 Alpha virt. eigenvalues -- 1.39390 1.39391 1.40634 1.40634 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83356 2.02754 2.02755 2.12094 Alpha virt. eigenvalues -- 2.12094 2.72048 2.91512 2.95388 2.95388 Alpha virt. eigenvalues -- 3.04920 3.74157 4.38877 4.44994 Condensed to atoms (all electrons): 1 2 3 1 C 4.105704 0.587179 0.587624 2 O 0.587179 7.802836 -0.021646 3 O 0.587624 -0.021646 7.785147 Mulliken atomic charges: 1 1 C 0.719493 2 O -0.368368 3 O -0.351125 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.719493 2 O -0.368368 3 O -0.351125 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.086230 2 O -0.553885 3 O -0.532345 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.086230 2 O -0.553885 3 O -0.532345 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 113.6635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1060 Tot= 0.1060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4512 YY= -14.4512 ZZ= -18.9147 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4878 YY= 1.4878 ZZ= -2.9757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3114 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0363 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0363 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3569 YYYY= -10.3569 ZZZZ= -100.5061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4523 XXZZ= -18.0733 YYZZ= -18.0733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793075714108D+01 E-N=-5.588830347062D+02 KE= 1.869154283877D+02 Exact polarizability: 7.689 0.000 7.689 0.000 0.000 22.078 Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.791 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.004176487 2 8 0.000000000 0.000000000 0.001960114 3 8 0.000000000 0.000000000 0.002216372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004176487 RMS 0.001706113 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.2882727276D-09 Isotropic polarizability= 12.49 Bohr**3. 1 2 3 1 0.768884D+01 2 0.000000D+00 0.768884D+01 3 0.000000D+00 0.000000D+00 0.220783D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.1510571102D-16 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 2.3937000723D-05 Max difference in off-diagonal hyperpolarizabilities= 6.2695277257D-10 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- 0.0014 0.0014 0.0017 12.1895 12.1895 640.2787 Low frequencies --- 640.2787 1371.7207 2435.7159 Diagonal vibrational polarizability: 2.0160457 2.0160457 2.4748534 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 PIU PIU SGG Frequencies -- 640.2787 640.2787 1371.7207 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.1104 3.1104 17.7322 IR Inten -- 30.7118 30.7118 0.0000 Raman Activ -- 0.0000 0.0000 14.5501 Depolar (P) -- 0.0000 0.0000 0.2067 Depolar (U) -- 0.0000 0.0000 0.3426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.45 0.76 0.00 0.76 0.45 0.00 0.00 0.00 0.00 2 8 0.17 -0.28 0.00 -0.28 -0.17 0.00 0.00 0.00 0.71 3 8 0.17 -0.28 0.00 -0.28 -0.17 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2435.7159 Red. masses -- 12.8774 Frc consts -- 45.0122 IR Inten -- 545.5941 Raman Activ -- 0.0000 Depolar (P) -- 0.0000 Depolar (U) -- 0.0000 Atom AN X Y Z 1 6 0.00 0.00 0.88 2 8 0.00 0.00 -0.33 3 8 0.00 0.00 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 43.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 156.17570 156.17570 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.55459 Rotational constant (GHZ): 11.555839 Zero-point vibrational energy 30433.0 (Joules/Mol) 7.27365 (Kcal/Mol) Vibrational temperatures: 921.22 921.22 1973.60 3504.45 (Kelvin) Zero-point correction= 0.011591 (Hartree/Particle) Thermal correction to Energy= 0.014238 Thermal correction to Enthalpy= 0.015183 Thermal correction to Gibbs Free Energy= -0.009127 Sum of electronic and zero-point Energies= -188.569349 Sum of electronic and thermal Energies= -188.566702 Sum of electronic and thermal Enthalpies= -188.565758 Sum of electronic and thermal Free Energies= -188.590068 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.935 6.982 51.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 13.104 Vibrational 7.454 2.014 0.791 Q Log10(Q) Ln(Q) Total Bot 0.157884D+05 4.198339 9.667033 Total V=0 0.338811D+10 9.529957 21.943537 Vib (Bot) 0.512182D-05 -5.290576 -12.182001 Vib (V=0) 0.109911D+01 0.041042 0.094503 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059484 16.255062 Rotational 0.268801D+03 2.429431 5.593972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000147036 3 8 0.000000000 0.000000000 0.000147036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147036 RMS 0.000069314 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) 0.000000( 7) 2 O 0.000000( 2) 0.000000( 5) -0.000147( 8) 3 O 0.000000( 3) 0.000000( 6) 0.000147( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000147036 RMS 0.000069314 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.13538 Y1 0.00000 0.13538 Z1 0.00000 0.00000 1.95923 X2 -0.06769 0.00000 0.00000 0.03389 Y2 0.00000 -0.06769 0.00000 0.00000 0.03389 Z2 0.00000 0.00000 -0.97962 0.00000 0.00000 X3 -0.06769 0.00000 0.00000 0.03380 0.00000 Y3 0.00000 -0.06769 0.00000 0.00000 0.03380 Z3 0.00000 0.00000 -0.97962 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 1.05928 X3 0.00000 0.03389 Y3 0.00000 0.00000 0.03389 Z3 -0.07967 0.00000 0.00000 1.05928 Eigenvalues --- 0.20219 0.20219 1.13895 2.92606 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.20953 -0.00015 0.00000 -0.00013 -0.00013 2.20941 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.20953 0.00015 0.00000 0.00013 0.00013 -2.20941 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.898208D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1O2|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Carbon Dioxide||0,1|C,0.,0.,0.|O,0. ,0.,1.1692352388|O,0.,0.,-1.1692352388||Version=x86-Win32-G03RevB.04|S tate=1-SGG|HF=-188.5809402|RMSD=1.826e-009|RMSF=6.931e-005|Dipole=0.,0 .,0.|DipoleDeriv=0.5243213,0.,0.,0.,0.5243213,0.,0.,0.,2.2099356,-0.26 21606,0.,0.,0.,-0.2621606,0.,0.,0.,-1.1049678,-0.2621606,0.,0.,0.,-0.2 621606,0.,0.,0.,-1.1049678|Polar=7.6888369,0.,7.6888369,0.,0.,22.07826 01|PolarDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,3.2561574,0.,0.,0.,0.,0.,0.,3.2561574,0.,1.3808307,0.,1.3808307 ,0.,0.,10.5859317,0.,0.,0.,-3.2561574,0.,0.,0.,0.,0.,0.,-3.2561574,0., -1.3808307,0.,-1.3808307,0.,0.,-10.5859317|HyperPolar=0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.|PG=D*H [O(C1),C*(O1.O1)]|NImag=0||0.13538495,0.,0.135384 95,0.,0.,1.95923081,-0.06769247,0.,0.,0.03389121,0.,-0.06769247,0.,0., 0.03389121,0.,0.,-0.97961540,0.,0.,1.05928279,-0.06769247,0.,0.,0.0338 0127,0.,0.,0.03389121,0.,-0.06769247,0.,0.,0.03380127,0.,0.,0.03389121 ,0.,0.,-0.97961540,0.,0.,-0.07966739,0.,0.,1.05928279||0.,0.,0.,0.,0., 0.00014704,0.,0.,-0.00014704|||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:19:16 2010.