Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5740. 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 15-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; ------------------------ Oxirane (Ethylene oxide) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37186 0. -0.73469 C -0.37191 0. 0.73465 O 0.85501 0. 0.00004 H -0.59433 -0.92103 -1.27419 H -0.59433 0.92103 -1.27419 H -0.59439 -0.92102 1.27417 H -0.59439 0.92102 1.27417 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 -0.371865 0.000000 -0.734694 2 6 0 -0.371913 0.000000 0.734655 3 8 0 0.855011 0.000000 0.000036 4 1 0 -0.594327 -0.921030 -1.274194 5 1 0 -0.594327 0.921030 -1.274194 6 1 0 -0.594385 -0.921024 1.274166 7 1 0 -0.594385 0.921024 1.274166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469349 0.000000 3 O 1.430054 1.430038 0.000000 4 H 1.090342 2.221089 2.138350 0.000000 5 H 1.090342 2.221089 2.138350 1.842060 0.000000 6 H 2.221107 1.090345 2.138327 2.548360 3.144408 7 H 2.221107 1.090345 2.138327 3.144408 2.548360 6 7 6 H 0.000000 7 H 1.842048 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2O),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663608 -0.487528 0.000000 2 6 0 0.000000 0.823430 0.000000 3 8 0 0.762848 -0.386145 0.000000 4 1 0 -1.105758 -0.868385 0.921030 5 1 0 -1.105758 -0.868385 -0.921030 6 1 0 0.045190 1.405258 0.921024 7 1 0 0.045190 1.405258 -0.921024 --------------------------------------------------------------------- Rotational constants (GHZ): 25.6145880 22.0510586 14.1130751 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.254036777341 -0.921293913783 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 -1.254036777341 -0.921293913783 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 -1.254036777341 -0.921293913783 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.254036777341 -0.921293913783 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 1.556057431905 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 C2 Shell 6 SP 3 bf 17 - 20 0.000000000000 1.556057431905 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 C2 Shell 7 SP 1 bf 21 - 24 0.000000000000 1.556057431905 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 1.556057431905 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 1.441573301464 -0.729708299835 0.000000000000 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 1.441573301464 -0.729708299835 0.000000000000 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 1.441573301464 -0.729708299835 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 1.441573301464 -0.729708299835 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -2.089579938073 -1.641010355455 1.740494770587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -2.089579938073 -1.641010355455 1.740494770587 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.089579938073 -1.641010355455 -1.740494770587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -2.089579938073 -1.641010355455 -1.740494770587 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.085397064238 2.655553000426 1.740483169048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.085397064238 2.655553000426 1.740483169048 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.085397064238 2.655553000426 -1.740483169048 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 0.085397064238 2.655553000426 -1.740483169048 0.1612777588D+00 0.1000000000D+01 There are 37 symmetry adapted basis functions of A' symmetry. There are 16 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. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.1006968695 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 2.32D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 37 16 NBsUse= 53 1.00D-06 NBFU= 37 16 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") 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') 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= 1615304. 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) = -153.786260265 A.U. after 12 cycles Convg = 0.3166D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1455591. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 103 with in-core refinement. Isotropic polarizability for W= 0.000000 22.81 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15680 -10.23972 -10.23940 -1.06883 -0.67413 Alpha occ. eigenvalues -- -0.63307 -0.50998 -0.47979 -0.39268 -0.38659 Alpha occ. eigenvalues -- -0.31206 -0.26704 Alpha virt. eigenvalues -- 0.10547 0.10608 0.12459 0.14110 0.14997 Alpha virt. eigenvalues -- 0.21441 0.27899 0.45548 0.53806 0.55446 Alpha virt. eigenvalues -- 0.58311 0.62681 0.67525 0.81386 0.82258 Alpha virt. eigenvalues -- 0.88953 0.89752 0.95144 0.97123 0.97952 Alpha virt. eigenvalues -- 1.01346 1.34309 1.41811 1.48522 1.52597 Alpha virt. eigenvalues -- 1.77855 1.80927 1.85712 2.00804 2.11728 Alpha virt. eigenvalues -- 2.13835 2.24722 2.27115 2.43076 2.47624 Alpha virt. eigenvalues -- 2.51836 2.82096 2.90816 3.74583 4.16351 Alpha virt. eigenvalues -- 4.32266 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -19.15680 -10.23972 -10.23940 -1.06883 -0.67413 1 1 C 1S 0.00001 0.70204 -0.70213 -0.08549 0.12170 2 2S 0.00032 0.03452 -0.03489 0.16149 -0.25165 3 2PX 0.00034 0.00080 -0.00077 0.11796 0.08321 4 2PY 0.00001 0.00002 -0.00050 0.04345 -0.07663 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00126 -0.00662 0.01382 0.06386 -0.22233 7 3PX -0.00074 0.00001 0.00145 -0.00434 0.02659 8 3PY 0.00012 0.00044 0.00222 0.00088 -0.01812 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00019 -0.00632 0.00614 0.01829 0.01884 11 4YY 0.00002 -0.00682 0.00608 -0.00711 -0.00657 12 4ZZ 0.00002 -0.00649 0.00636 -0.01017 -0.00677 13 4XY -0.00002 0.00005 -0.00037 0.00950 -0.01197 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 C 1S 0.00001 0.70194 0.70222 -0.08549 0.12169 17 2S 0.00032 0.03452 0.03490 0.16149 -0.25162 18 2PX 0.00019 0.00046 0.00005 0.03483 0.11102 19 2PY -0.00028 -0.00066 -0.00092 -0.12079 -0.02168 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00126 -0.00662 -0.01382 0.06386 -0.22229 22 3PX -0.00054 -0.00035 0.00093 -0.00327 0.03034 23 3PY 0.00053 -0.00027 0.00248 0.00298 -0.01070 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00009 -0.00669 -0.00641 -0.00606 0.01223 26 4YY 0.00011 -0.00645 -0.00582 0.01724 0.00004 27 4ZZ 0.00002 -0.00649 -0.00637 -0.01017 -0.00677 28 4XY -0.00010 -0.00026 0.00014 -0.01116 -0.01758 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 0.99286 -0.00007 0.00000 -0.17887 -0.12332 32 2S 0.02610 0.00011 0.00000 0.39931 0.27598 33 2PX -0.00101 0.00003 -0.00012 -0.13434 0.08163 34 2PY 0.00051 -0.00002 -0.00023 0.06800 -0.04131 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01073 0.00100 0.00000 0.36345 0.38601 37 3PX -0.00022 0.00098 0.00054 -0.05973 0.02817 38 3PY 0.00011 -0.00050 0.00107 0.03024 -0.01425 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00788 -0.00073 0.00028 0.01452 -0.01158 41 4YY -0.00781 -0.00027 -0.00028 0.00218 -0.00409 42 4ZZ -0.00774 0.00022 0.00000 -0.00934 -0.00425 43 4XY 0.00006 0.00036 0.00024 -0.00970 0.00589 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00007 -0.00026 0.00001 0.02299 -0.09470 47 2S 0.00004 0.00164 -0.00164 -0.00264 -0.02971 48 5 H 1S 0.00007 -0.00026 0.00001 0.02299 -0.09470 49 2S 0.00004 0.00164 -0.00164 -0.00264 -0.02971 50 6 H 1S 0.00007 -0.00026 -0.00001 0.02300 -0.09469 51 2S 0.00004 0.00164 0.00164 -0.00264 -0.02970 52 7 H 1S 0.00007 -0.00026 -0.00001 0.02300 -0.09469 53 2S 0.00004 0.00164 0.00164 -0.00264 -0.02970 6 7 8 9 10 (A')--O (A")--O (A')--O (A')--O (A")--O EIGENVALUES -- -0.63307 -0.50998 -0.47979 -0.39268 -0.38659 1 1 C 1S 0.12878 0.00000 -0.00477 -0.00750 0.00000 2 2S -0.26623 0.00000 -0.01053 0.02280 0.00000 3 2PX 0.03741 0.00000 -0.22273 -0.26910 0.00000 4 2PY 0.12560 0.00000 -0.24584 0.02331 0.00000 5 2PZ 0.00000 0.31469 0.00000 0.00000 -0.32905 6 3S -0.25215 0.00000 0.03961 -0.04614 0.00000 7 3PX 0.02093 0.00000 -0.05555 -0.15071 0.00000 8 3PY 0.03708 0.00000 -0.08202 0.00550 0.00000 9 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0.00005 40 4XX -0.00015 -0.00013 0.00005 0.00000 0.00000 41 4YY 0.00000 0.00001 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00033 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00040 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00002 46 4 H 1S -0.00082 0.00340 0.00026 0.00241 0.00142 47 2S -0.00107 0.00259 0.00003 0.00067 0.00032 48 5 H 1S -0.00082 0.00340 0.00026 0.00241 0.00142 49 2S -0.00107 0.00259 0.00003 0.00067 0.00032 50 6 H 1S 0.00002 0.00000 -0.00001 0.00000 0.00004 51 2S -0.00003 0.00005 -0.00007 -0.00004 0.00019 52 7 H 1S 0.00002 0.00000 -0.00001 0.00000 0.00004 53 2S -0.00003 0.00005 -0.00007 -0.00004 0.00019 16 17 18 19 20 16 2 C 1S 2.04934 17 2S -0.01320 0.32667 18 2PX 0.00000 0.00000 0.38049 19 2PY 0.00000 0.00000 0.00000 0.36313 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.43858 21 3S -0.02928 0.21334 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10755 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07258 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09555 25 4XX -0.00093 -0.01067 0.00000 0.00000 0.00000 26 4YY -0.00144 0.00108 0.00000 0.00000 0.00000 27 4ZZ -0.00164 0.00318 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00005 -0.00014 -0.00019 0.00000 32 2S -0.00001 -0.00105 0.00383 0.00481 0.00000 33 2PX -0.00004 0.00339 0.00229 0.00863 0.00000 34 2PY -0.00020 0.01120 0.02896 0.02751 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00047 36 3S 0.00109 -0.02123 -0.00260 -0.00864 0.00000 37 3PX -0.00034 0.00487 -0.00378 0.00624 0.00000 38 3PY -0.00202 0.02012 0.04121 0.02219 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00396 40 4XX -0.00002 0.00050 0.00005 0.00213 0.00000 41 4YY -0.00013 0.00218 0.00426 0.00048 0.00000 42 4ZZ 0.00000 -0.00006 0.00008 -0.00011 0.00000 43 4XY -0.00017 0.00207 0.00042 0.00345 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00032 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 46 4 H 1S 0.00000 -0.00009 -0.00021 -0.00012 -0.00009 47 2S 0.00007 -0.00148 -0.00249 -0.00184 -0.00123 48 5 H 1S 0.00000 -0.00009 -0.00021 -0.00012 -0.00009 49 2S 0.00007 -0.00148 -0.00249 -0.00184 -0.00123 50 6 H 1S -0.00201 0.03377 0.00028 0.02602 0.07206 51 2S -0.00143 0.01935 0.00020 0.01387 0.04322 52 7 H 1S -0.00201 0.03377 0.00028 0.02602 0.07206 53 2S -0.00143 0.01935 0.00020 0.01387 0.04322 21 22 23 24 25 21 3S 0.24572 22 3PX 0.00000 0.09700 23 3PY 0.00000 0.00000 0.05542 24 3PZ 0.00000 0.00000 0.00000 0.06662 25 4XX -0.00494 0.00000 0.00000 0.00000 0.00168 26 4YY -0.00208 0.00000 0.00000 0.00000 -0.00011 27 4ZZ 0.00399 0.00000 0.00000 0.00000 -0.00018 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 0.00072 0.00025 0.00031 0.00000 -0.00001 32 2S -0.01167 -0.00182 -0.00405 0.00000 0.00033 33 2PX -0.00424 -0.00255 -0.00368 0.00000 -0.00033 34 2PY 0.01371 0.01580 0.00616 0.00000 0.00072 35 2PZ 0.00000 0.00000 0.00000 0.00554 0.00000 36 3S -0.03740 -0.01574 -0.01063 0.00000 0.00250 37 3PX -0.01126 -0.01189 -0.00771 0.00000 -0.00123 38 3PY 0.02429 0.02620 0.00202 0.00000 0.00151 39 3PZ 0.00000 0.00000 0.00000 0.01073 0.00000 40 4XX -0.00150 0.00026 -0.00052 0.00000 -0.00006 41 4YY 0.00296 0.00275 0.00044 0.00000 -0.00002 42 4ZZ 0.00001 0.00030 0.00003 0.00000 -0.00001 43 4XY 0.00075 -0.00018 0.00020 0.00000 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00028 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00055 0.00000 46 4 H 1S -0.00042 -0.00248 0.00036 -0.00112 0.00001 47 2S -0.00053 -0.00597 -0.00028 -0.00377 0.00017 48 5 H 1S -0.00042 -0.00248 0.00036 -0.00112 0.00001 49 2S -0.00053 -0.00597 -0.00028 -0.00377 0.00017 50 6 H 1S 0.03961 0.00016 0.01522 0.03701 -0.00097 51 2S 0.02341 0.00022 0.01230 0.03296 -0.00153 52 7 H 1S 0.03961 0.00016 0.01522 0.03701 -0.00097 53 2S 0.02341 0.00022 0.01230 0.03296 -0.00153 26 27 28 29 30 26 4YY 0.00167 27 4ZZ -0.00027 0.00171 28 4XY 0.00000 0.00000 0.00224 29 4XZ 0.00000 0.00000 0.00000 0.00059 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 31 3 O 1S -0.00004 0.00000 -0.00009 0.00000 0.00000 32 2S 0.00107 -0.00017 0.00207 0.00000 0.00000 33 2PX 0.00323 -0.00007 0.00023 0.00000 0.00000 34 2PY 0.00112 -0.00042 0.00390 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00085 0.00235 36 3S -0.00060 -0.00077 0.00162 0.00000 0.00000 37 3PX 0.00393 -0.00019 -0.00010 0.00000 0.00000 38 3PY 0.00132 -0.00226 0.00163 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00156 0.00430 40 4XX 0.00050 -0.00003 -0.00001 0.00000 0.00000 41 4YY 0.00004 -0.00001 0.00034 0.00000 0.00000 42 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 43 4XY 0.00023 -0.00008 0.00010 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00023 45 4YZ 0.00000 0.00000 0.00000 0.00007 0.00006 46 4 H 1S 0.00000 0.00000 0.00001 0.00002 0.00002 47 2S -0.00013 0.00005 -0.00006 0.00013 0.00002 48 5 H 1S 0.00000 0.00000 0.00001 0.00002 0.00002 49 2S -0.00013 0.00005 -0.00006 0.00013 0.00002 50 6 H 1S -0.00070 0.00340 0.00002 -0.00001 0.00384 51 2S -0.00094 0.00259 0.00000 -0.00001 0.00100 52 7 H 1S -0.00070 0.00340 0.00002 -0.00001 0.00384 53 2S -0.00094 0.00259 0.00000 -0.00001 0.00100 31 32 33 34 35 31 3 O 1S 2.07957 32 2S -0.04317 0.52089 33 2PX 0.00000 0.00000 0.56111 34 2PY 0.00000 0.00000 0.00000 0.57524 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.85044 36 3S -0.04414 0.47049 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.16115 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.16128 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.30946 40 4XX -0.00043 -0.00273 0.00000 0.00000 0.00000 41 4YY -0.00046 -0.00196 0.00000 0.00000 0.00000 42 4ZZ -0.00034 -0.00647 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 46 4 H 1S 0.00000 -0.00002 -0.00006 -0.00002 -0.00009 47 2S 0.00001 -0.00027 -0.00170 -0.00043 -0.00314 48 5 H 1S 0.00000 -0.00002 -0.00006 -0.00002 -0.00009 49 2S 0.00001 -0.00027 -0.00170 -0.00043 -0.00314 50 6 H 1S 0.00000 -0.00002 0.00001 -0.00009 -0.00009 51 2S 0.00001 -0.00027 0.00013 -0.00226 -0.00314 52 7 H 1S 0.00000 -0.00002 0.00001 -0.00009 -0.00009 53 2S 0.00001 -0.00027 0.00013 -0.00226 -0.00314 36 37 38 39 40 36 3S 0.82742 37 3PX 0.00000 0.18818 38 3PY 0.00000 0.00000 0.18112 39 3PZ 0.00000 0.00000 0.00000 0.45146 40 4XX -0.01518 0.00000 0.00000 0.00000 0.00394 41 4YY -0.00633 0.00000 0.00000 0.00000 -0.00005 42 4ZZ -0.00992 0.00000 0.00000 0.00000 0.00010 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 46 4 H 1S -0.00067 -0.00112 -0.00045 -0.00275 0.00001 47 2S 0.00017 -0.00425 -0.00155 -0.01378 -0.00029 48 5 H 1S -0.00067 -0.00112 -0.00045 -0.00275 0.00001 49 2S 0.00017 -0.00425 -0.00155 -0.01378 -0.00029 50 6 H 1S -0.00067 0.00029 -0.00186 -0.00275 0.00000 51 2S 0.00017 0.00089 -0.00668 -0.01378 -0.00004 52 7 H 1S -0.00067 0.00029 -0.00186 -0.00275 0.00000 53 2S 0.00017 0.00089 -0.00668 -0.01378 -0.00004 41 42 43 44 45 41 4YY 0.00173 42 4ZZ 0.00009 0.00039 43 4XY 0.00000 0.00000 0.00177 44 4XZ 0.00000 0.00000 0.00000 0.00199 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 46 4 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 47 2S 0.00017 0.00001 0.00003 -0.00011 0.00005 48 5 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 49 2S 0.00017 0.00001 0.00003 -0.00011 0.00005 50 6 H 1S 0.00003 0.00000 -0.00001 -0.00001 0.00003 51 2S 0.00004 0.00001 -0.00009 -0.00008 0.00002 52 7 H 1S 0.00003 0.00000 -0.00001 -0.00001 0.00003 53 2S 0.00004 0.00001 -0.00009 -0.00008 0.00002 46 47 48 49 50 46 4 H 1S 0.21762 47 2S 0.10746 0.14184 48 5 H 1S -0.00057 -0.00904 0.21762 49 2S -0.00904 -0.03006 0.10746 0.14184 50 6 H 1S -0.00001 -0.00033 0.00000 0.00010 0.21763 51 2S -0.00033 0.00017 0.00010 0.00046 0.10746 52 7 H 1S 0.00000 0.00010 -0.00001 -0.00033 -0.00057 53 2S 0.00010 0.00046 -0.00033 0.00017 -0.00904 51 52 53 51 2S 0.14185 52 7 H 1S -0.00904 0.21763 53 2S -0.03006 0.10746 0.14185 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.69710 3 2PX 0.58800 4 2PY 0.71536 5 2PZ 0.76051 6 3S 0.55069 7 3PX 0.15974 8 3PY 0.27423 9 3PZ 0.30661 10 4XX 0.00762 11 4YY -0.00671 12 4ZZ 0.01255 13 4XY 0.01121 14 4XZ 0.01867 15 4YZ 0.00679 16 2 C 1S 1.99171 17 2S 0.69710 18 2PX 0.64605 19 2PY 0.65731 20 2PZ 0.76051 21 3S 0.55067 22 3PX 0.26383 23 3PY 0.17012 24 3PZ 0.30660 25 4XX -0.01698 26 4YY 0.01254 27 4ZZ 0.01255 28 4XY 0.01656 29 4XZ 0.00383 30 4YZ 0.02163 31 3 O 1S 1.99280 32 2S 0.92258 33 2PX 0.83569 34 2PY 0.84486 35 2PZ 1.16542 36 3S 1.03553 37 3PX 0.43403 38 3PY 0.45768 39 3PZ 0.72009 40 4XX 0.00940 41 4YY 0.00278 42 4ZZ -0.01565 43 4XY 0.01078 44 4XZ 0.00504 45 4YZ 0.00255 46 4 H 1S 0.53367 47 2S 0.31340 48 5 H 1S 0.53367 49 2S 0.31340 50 6 H 1S 0.53367 51 2S 0.31341 52 7 H 1S 0.53367 53 2S 0.31341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898730 0.314586 0.177894 0.372907 0.372907 -0.021472 2 C 0.314586 4.898673 0.177894 -0.021471 -0.021471 0.372909 3 O 0.177894 0.177894 8.188665 -0.030215 -0.030215 -0.030216 4 H 0.372907 -0.021471 -0.030215 0.574381 -0.048704 -0.000495 5 H 0.372907 -0.021471 -0.030215 -0.048704 0.574381 0.000667 6 H -0.021472 0.372909 -0.030216 -0.000495 0.000667 0.574393 7 H -0.021472 0.372909 -0.030216 0.000667 -0.000495 -0.048707 7 1 C -0.021472 2 C 0.372909 3 O -0.030216 4 H 0.000667 5 H -0.000495 6 H -0.048707 7 H 0.574393 Mulliken atomic charges: 1 1 C -0.094081 2 C -0.094028 3 O -0.423590 4 H 0.152930 5 H 0.152930 6 H 0.152920 7 H 0.152920 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.211778 2 C 0.211812 3 O -0.423590 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.306880 2 C 0.306863 3 O -0.498959 4 H -0.028695 5 H -0.028695 6 H -0.028697 7 H -0.028697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.249490 2 C 0.249469 3 O -0.498959 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 130.3427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7393 Y= 0.8804 Z= 0.0000 Tot= 1.9494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5082 YY= -17.1503 ZZ= -17.2065 XY= 1.6049 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5532 YY= 0.8047 ZZ= 0.7485 XY= 1.6049 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5988 YYY= -0.1714 ZZZ= 0.0000 XYY= 0.4024 XXY= -0.8416 XXZ= 0.0000 XZZ= -0.0674 YZZ= 0.0340 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.5020 YYYY= -71.2801 ZZZZ= -29.4643 XXXY= -3.3259 XXXZ= 0.0000 YYYX= -4.6907 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0820 XXZZ= -14.5720 YYZZ= -15.2692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4744 N-N= 7.510069686954D+01 E-N=-5.093123937835D+02 KE= 1.524124230172D+02 Symmetry A' KE= 1.436335387224D+02 Symmetry A" KE= 8.778884294785D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -19.15680 29.03181 2 (A')--O -10.23972 15.88060 3 (A')--O -10.23940 15.88703 4 (A')--O -1.06883 2.33415 5 (A')--O -0.67413 1.93986 6 (A')--O -0.63307 1.42741 7 (A")--O -0.50998 1.07852 8 (A')--O -0.47979 1.63760 9 (A')--O -0.39268 1.91932 10 (A")--O -0.38659 1.07587 11 (A')--O -0.31206 1.75898 12 (A")--O -0.26704 2.23506 13 (A')--V 0.10547 0.98281 14 (A')--V 0.10608 1.72161 15 (A')--V 0.12459 1.97659 16 (A")--V 0.14110 1.03131 17 (A')--V 0.14997 1.35873 18 (A")--V 0.21441 0.99468 19 (A')--V 0.27899 1.52482 20 (A')--V 0.45548 1.68739 21 (A')--V 0.53806 2.02329 22 (A')--V 0.55446 2.58339 23 (A")--V 0.58311 1.75845 24 (A')--V 0.62681 2.80580 25 (A')--V 0.67525 1.94115 26 (A")--V 0.81386 2.61815 27 (A")--V 0.82258 2.48022 28 (A')--V 0.88953 2.75083 29 (A')--V 0.89752 2.75781 30 (A")--V 0.95144 2.07362 31 (A')--V 0.97123 2.35119 32 (A")--V 0.97952 3.36724 33 (A')--V 1.01346 2.82984 34 (A')--V 1.34309 2.56199 35 (A')--V 1.41811 2.75795 36 (A")--V 1.48522 2.62105 37 (A')--V 1.52597 2.68130 38 (A")--V 1.77855 2.90824 39 (A')--V 1.80927 3.22465 40 (A")--V 1.85712 3.29662 41 (A')--V 2.00804 3.59684 42 (A')--V 2.11728 3.78878 43 (A")--V 2.13835 3.26840 44 (A')--V 2.24722 3.58119 45 (A')--V 2.27115 3.56369 46 (A")--V 2.43076 3.68184 47 (A')--V 2.47624 4.33750 48 (A")--V 2.51836 3.95038 49 (A')--V 2.82096 4.69655 50 (A')--V 2.90816 4.39258 51 (A')--V 3.74583 10.31702 52 (A')--V 4.16351 10.12551 53 (A')--V 4.32266 10.14859 Total kinetic energy from orbitals= 1.524124230172D+02 Exact polarizability: 20.138 4.118 26.189 0.000 0.000 22.105 Approx polarizability: 29.913 3.569 35.156 0.000 0.000 28.125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053830 0.000000000 0.000292094 2 6 0.000033441 0.000000000 -0.000248631 3 8 0.000106062 0.000000000 -0.000018002 4 1 -0.000049676 0.000067786 -0.000132228 5 1 -0.000049676 -0.000067786 -0.000132228 6 1 -0.000046991 0.000066147 0.000119497 7 1 -0.000046991 -0.000066147 0.000119497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292094 RMS 0.000109880 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000054( 1) 0.000000( 8) 0.000292( 15) 2 C 0.000033( 2) 0.000000( 9) -0.000249( 16) 3 O 0.000106( 3) 0.000000( 10) -0.000018( 17) 4 H -0.000050( 4) 0.000068( 11) -0.000132( 18) 5 H -0.000050( 5) -0.000068( 12) -0.000132( 19) 6 H -0.000047( 6) 0.000066( 13) 0.000119( 20) 7 H -0.000047( 7) -0.000066( 14) 0.000119( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000292094 RMS 0.000109880 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. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.1006968695 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 75.1006968695 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= 1615231. SCF Done: E(RB+HF-LYP) = -153.787589293 A.U. after 9 cycles Convg = 0.1552D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1454912. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 22.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15670 -10.23907 -10.23801 -1.06866 -0.67319 Alpha occ. eigenvalues -- -0.63210 -0.50905 -0.47939 -0.39235 -0.38530 Alpha occ. eigenvalues -- -0.31153 -0.26712 Alpha virt. eigenvalues -- 0.10684 0.10742 0.12556 0.14272 0.15168 Alpha virt. eigenvalues -- 0.21635 0.28000 0.45689 0.53957 0.55599 Alpha virt. eigenvalues -- 0.58433 0.62754 0.67574 0.81477 0.82422 Alpha virt. eigenvalues -- 0.88917 0.89889 0.95207 0.97099 0.97860 Alpha virt. eigenvalues -- 1.01365 1.34326 1.41825 1.48553 1.52627 Alpha virt. eigenvalues -- 1.77942 1.80988 1.85806 2.00866 2.11809 Alpha virt. eigenvalues -- 2.13821 2.24759 2.27218 2.43094 2.47718 Alpha virt. eigenvalues -- 2.51941 2.82064 2.90843 3.74518 4.16454 Alpha virt. eigenvalues -- 4.32379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896182 0.314320 0.177005 0.374393 0.374393 -0.021082 2 C 0.314320 4.900356 0.177587 -0.021545 -0.021545 0.372849 3 O 0.177005 0.177587 8.197109 -0.030119 -0.030119 -0.030381 4 H 0.374393 -0.021545 -0.030119 0.566974 -0.047247 -0.000523 5 H 0.374393 -0.021545 -0.030119 -0.047247 0.566974 0.000662 6 H -0.021082 0.372849 -0.030381 -0.000523 0.000662 0.574809 7 H -0.021082 0.372849 -0.030381 0.000662 -0.000523 -0.048782 7 1 C -0.021082 2 C 0.372849 3 O -0.030381 4 H 0.000662 5 H -0.000523 6 H -0.048782 7 H 0.574809 Mulliken atomic charges: 1 1 C -0.094129 2 C -0.094873 3 O -0.430702 4 H 0.157405 5 H 0.157405 6 H 0.152447 7 H 0.152447 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.220681 2 C 0.210022 3 O -0.430702 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.309346 2 C 0.306658 3 O -0.508864 4 H -0.024461 5 H -0.024461 6 H -0.029109 7 H -0.029109 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.260424 2 C 0.248440 3 O -0.508864 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 130.2917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8359 Y= 0.8607 Z= 0.0000 Tot= 2.0276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4763 YY= -17.1362 ZZ= -17.1839 XY= 1.6363 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5442 YY= 0.7959 ZZ= 0.7482 XY= 1.6363 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3669 YYY= -0.2352 ZZZ= 0.0000 XYY= 0.3067 XXY= -0.8869 XXZ= 0.0000 XZZ= -0.1381 YZZ= -0.0058 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.3430 YYYY= -71.2362 ZZZZ= -29.3823 XXXY= -3.2138 XXXZ= 0.0000 YYYX= -4.6486 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0265 XXZZ= -14.5041 YYZZ= -15.2347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4294 N-N= 7.510069686954D+01 E-N=-5.093303441460D+02 KE= 1.524130518482D+02 Exact polarizability: 20.078 4.081 26.157 0.000 0.000 22.050 Approx polarizability: 29.771 3.530 35.111 0.000 0.000 28.054 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577543 0.000275185 0.000000000 2 6 -0.000473156 -0.000154651 0.000000000 3 8 0.001471640 -0.000436668 0.000000000 4 1 -0.000078011 0.000035303 -0.000193245 5 1 -0.000078011 0.000035303 0.000193245 6 1 -0.000132459 0.000122764 -0.000060434 7 1 -0.000132459 0.000122764 0.000060434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471640 RMS 0.000388855 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. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.1006968695 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 75.1006968695 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= 1615231. SCF Done: E(RB+HF-LYP) = -153.785003152 A.U. after 9 cycles Convg = 0.1599D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1454912. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 22.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15692 -10.24112 -10.24005 -1.06902 -0.67511 Alpha occ. eigenvalues -- -0.63403 -0.51092 -0.48019 -0.39302 -0.38787 Alpha occ. eigenvalues -- -0.31260 -0.26697 Alpha virt. eigenvalues -- 0.10358 0.10510 0.12364 0.13940 0.14834 Alpha virt. eigenvalues -- 0.21254 0.27796 0.45405 0.53650 0.55296 Alpha virt. eigenvalues -- 0.58189 0.62608 0.67479 0.81271 0.82117 Alpha virt. eigenvalues -- 0.88965 0.89629 0.95081 0.97157 0.98043 Alpha virt. eigenvalues -- 1.01328 1.34294 1.41797 1.48491 1.52565 Alpha virt. eigenvalues -- 1.77768 1.80865 1.85617 2.00740 2.11646 Alpha virt. eigenvalues -- 2.13848 2.24684 2.27012 2.43057 2.47529 Alpha virt. eigenvalues -- 2.51731 2.82127 2.90789 3.74648 4.16246 Alpha virt. eigenvalues -- 4.32154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901591 0.314790 0.178684 0.371351 0.371351 -0.021865 2 C 0.314790 4.897065 0.178178 -0.021392 -0.021392 0.372973 3 O 0.178684 0.178178 8.180312 -0.030311 -0.030311 -0.030052 4 H 0.371351 -0.021392 -0.030311 0.581901 -0.050190 -0.000465 5 H 0.371351 -0.021392 -0.030311 -0.050190 0.581901 0.000671 6 H -0.021865 0.372973 -0.030052 -0.000465 0.000671 0.573965 7 H -0.021865 0.372973 -0.030052 0.000671 -0.000465 -0.048630 7 1 C -0.021865 2 C 0.372973 3 O -0.030052 4 H 0.000671 5 H -0.000465 6 H -0.048630 7 H 0.573965 Mulliken atomic charges: 1 1 C -0.094036 2 C -0.093194 3 O -0.416449 4 H 0.148436 5 H 0.148436 6 H 0.153404 7 H 0.153404 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.202836 2 C 0.213613 3 O -0.416449 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.304353 2 C 0.307066 3 O -0.489039 4 H -0.032928 5 H -0.032928 6 H -0.028262 7 H -0.028262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.238496 2 C 0.250542 3 O -0.489039 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 130.3944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6424 Y= 0.9003 Z= 0.0000 Tot= 1.8730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5406 YY= -17.1646 ZZ= -17.2293 XY= 1.5733 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5624 YY= 0.8135 ZZ= 0.7489 XY= 1.5733 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8318 YYY= -0.1068 ZZZ= 0.0000 XYY= 0.4984 XXY= -0.7959 XXZ= 0.0000 XZZ= 0.0039 YZZ= 0.0743 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.6637 YYYY= -71.3249 ZZZZ= -29.5473 XXXY= -3.4390 XXXZ= 0.0000 YYYX= -4.7336 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.1383 XXZZ= -14.6408 YYZZ= -15.3041 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5199 N-N= 7.510069686954D+01 E-N=-5.092943344345D+02 KE= 1.524117841554D+02 Exact polarizability: 20.199 4.154 26.219 0.000 0.000 22.158 Approx polarizability: 30.057 3.609 35.202 0.000 0.000 28.196 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922641 0.000201457 0.000000000 2 6 0.000309888 -0.000314203 0.000000000 3 8 -0.001267337 0.000304801 0.000000000 4 1 -0.000139744 -0.000228685 0.000062807 5 1 -0.000139744 -0.000228685 -0.000062807 6 1 0.000157148 0.000132657 -0.000069805 7 1 0.000157148 0.000132657 0.000069805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267337 RMS 0.000379945 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. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.1006968695 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 75.1006968695 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= 1615231. SCF Done: E(RB+HF-LYP) = -153.785652511 A.U. after 9 cycles Convg = 0.1730D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1454912. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 22.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15686 -10.24110 -10.23906 -1.06894 -0.67466 Alpha occ. eigenvalues -- -0.63354 -0.51047 -0.47999 -0.39285 -0.38723 Alpha occ. eigenvalues -- -0.31234 -0.26700 Alpha virt. eigenvalues -- 0.10412 0.10574 0.12415 0.14012 0.14932 Alpha virt. eigenvalues -- 0.21358 0.27845 0.45475 0.53720 0.55377 Alpha virt. eigenvalues -- 0.58249 0.62643 0.67504 0.81288 0.82225 Alpha virt. eigenvalues -- 0.88932 0.89715 0.95113 0.97140 0.97998 Alpha virt. eigenvalues -- 1.01339 1.34301 1.41803 1.48506 1.52581 Alpha virt. eigenvalues -- 1.77811 1.80895 1.85664 2.00770 2.11686 Alpha virt. eigenvalues -- 2.13841 2.24701 2.27064 2.43066 2.47576 Alpha virt. eigenvalues -- 2.51783 2.82111 2.90802 3.74616 4.16296 Alpha virt. eigenvalues -- 4.32210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.894849 0.314580 0.177641 0.374082 0.374082 -0.021082 2 C 0.314580 4.903505 0.178676 -0.022011 -0.022011 0.370920 3 O 0.177641 0.178676 8.184434 -0.029940 -0.029940 -0.030456 4 H 0.374082 -0.022011 -0.029940 0.568402 -0.047537 -0.000481 5 H 0.374082 -0.022011 -0.029940 -0.047537 0.568402 0.000669 6 H -0.021082 0.370920 -0.030456 -0.000481 0.000669 0.584054 7 H -0.021082 0.370920 -0.030456 0.000669 -0.000481 -0.050612 7 1 C -0.021082 2 C 0.370920 3 O -0.030456 4 H 0.000669 5 H -0.000481 6 H -0.050612 7 H 0.584054 Mulliken atomic charges: 1 1 C -0.093069 2 C -0.094579 3 O -0.419958 4 H 0.156815 5 H 0.156815 6 H 0.146988 7 H 0.146988 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.220562 2 C 0.199396 3 O -0.419958 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.308922 2 C 0.303640 3 O -0.493926 4 H -0.025045 5 H -0.025045 6 H -0.034273 7 H -0.034273 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.258832 2 C 0.235094 3 O -0.493926 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 130.3693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7590 Y= 0.7544 Z= 0.0000 Tot= 1.9139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4728 YY= -17.2099 ZZ= -17.2183 XY= 1.6269 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5058 YY= 0.7571 ZZ= 0.7487 XY= 1.6269 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5358 YYY= -0.5529 ZZZ= 0.0000 XYY= 0.3561 XXY= -0.9506 XXZ= 0.0000 XZZ= -0.1073 YZZ= -0.0962 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.3682 YYYY= -71.6447 ZZZZ= -29.5072 XXXY= -3.2621 XXXZ= 0.0000 YYYX= -4.6302 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0491 XXZZ= -14.5262 YYZZ= -15.3686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4382 N-N= 7.510069686954D+01 E-N=-5.093031776446D+02 KE= 1.524120973851D+02 Exact polarizability: 20.102 4.087 26.271 0.000 0.000 22.132 Approx polarizability: 29.861 3.497 35.306 0.000 0.000 28.162 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003299 -0.000078723 0.000000000 2 6 0.000218707 -0.000893961 0.000000000 3 8 -0.000282804 0.000754089 0.000000000 4 1 0.000018932 -0.000150276 -0.000165250 5 1 0.000018932 -0.000150276 0.000165250 6 1 0.000014766 0.000259573 0.000100118 7 1 0.000014766 0.000259573 -0.000100118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893961 RMS 0.000289299 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. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.1006968695 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 75.1006968695 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= 1615231. SCF Done: E(RB+HF-LYP) = -153.786961538 A.U. after 9 cycles Convg = 0.1704D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1454912. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 22.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15675 -10.24007 -10.23803 -1.06875 -0.67369 Alpha occ. eigenvalues -- -0.63256 -0.50953 -0.47959 -0.39252 -0.38593 Alpha occ. eigenvalues -- -0.31180 -0.26708 Alpha virt. eigenvalues -- 0.10575 0.10694 0.12512 0.14180 0.15101 Alpha virt. eigenvalues -- 0.21551 0.27948 0.45618 0.53876 0.55530 Alpha virt. eigenvalues -- 0.58372 0.62717 0.67552 0.81395 0.82378 Alpha virt. eigenvalues -- 0.88912 0.89841 0.95177 0.97111 0.97905 Alpha virt. eigenvalues -- 1.01357 1.34317 1.41818 1.48537 1.52612 Alpha virt. eigenvalues -- 1.77899 1.80957 1.85759 2.00834 2.11769 Alpha virt. eigenvalues -- 2.13828 2.24739 2.27168 2.43084 2.47671 Alpha virt. eigenvalues -- 2.51889 2.82079 2.90829 3.74550 4.16402 Alpha virt. eigenvalues -- 4.32324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902908 0.314342 0.178141 0.371694 0.371694 -0.021847 2 C 0.314342 4.894374 0.177027 -0.020927 -0.020927 0.374786 3 O 0.178141 0.177027 8.192936 -0.030489 -0.030489 -0.029976 4 H 0.371694 -0.020927 -0.030489 0.580414 -0.049887 -0.000510 5 H 0.371694 -0.020927 -0.030489 -0.049887 0.580414 0.000665 6 H -0.021847 0.374786 -0.029976 -0.000510 0.000665 0.564912 7 H -0.021847 0.374786 -0.029976 0.000665 -0.000510 -0.046848 7 1 C -0.021847 2 C 0.374786 3 O -0.029976 4 H 0.000665 5 H -0.000510 6 H -0.046848 7 H 0.564912 Mulliken atomic charges: 1 1 C -0.095085 2 C -0.093461 3 O -0.427173 4 H 0.149041 5 H 0.149041 6 H 0.158819 7 H 0.158819 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.202996 2 C 0.224177 3 O -0.427173 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.304747 2 C 0.310134 3 O -0.503960 4 H -0.032317 5 H -0.032317 6 H -0.023144 7 H -0.023144 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.240113 2 C 0.263847 3 O -0.503960 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 130.3174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7194 Y= 1.0060 Z= 0.0000 Tot= 1.9921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5438 YY= -17.0919 ZZ= -17.1953 XY= 1.5827 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6002 YY= 0.8518 ZZ= 0.7484 XY= 1.5827 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6623 YYY= 0.2083 ZZZ= 0.0000 XYY= 0.4489 XXY= -0.7328 XXZ= 0.0000 XZZ= -0.0272 YZZ= 0.1634 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.6365 YYYY= -70.9224 ZZZZ= -29.4237 XXXY= -3.3903 XXXZ= 0.0000 YYYX= -4.7520 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.1160 XXZZ= -14.6184 YYZZ= -15.1720 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5110 N-N= 7.510069686954D+01 E-N=-5.093214061223D+02 KE= 1.524127389826D+02 Exact polarizability: 20.175 4.148 26.106 0.000 0.000 22.077 Approx polarizability: 29.966 3.641 35.010 0.000 0.000 28.090 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364089 0.000532728 0.000000000 2 6 -0.000381868 0.000434902 0.000000000 3 8 0.000458664 -0.000895397 0.000000000 4 1 -0.000229242 -0.000047290 0.000034464 5 1 -0.000229242 -0.000047290 -0.000034464 6 1 0.000008799 0.000011174 -0.000224535 7 1 0.000008799 0.000011174 0.000224535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895397 RMS 0.000306797 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. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.1006968695 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 75.1006968695 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= 1615231. SCF Done: E(RB+HF-LYP) = -153.786299732 A.U. after 8 cycles Convg = 0.4515D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1454912. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 22.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15681 -10.23973 -10.23941 -1.06884 -0.67415 Alpha occ. eigenvalues -- -0.63308 -0.51000 -0.47979 -0.39273 -0.38655 Alpha occ. eigenvalues -- -0.31207 -0.26705 Alpha virt. eigenvalues -- 0.10524 0.10606 0.12459 0.14132 0.14982 Alpha virt. eigenvalues -- 0.21455 0.27899 0.45547 0.53805 0.55445 Alpha virt. eigenvalues -- 0.58310 0.62680 0.67526 0.81384 0.82254 Alpha virt. eigenvalues -- 0.88955 0.89749 0.95147 0.97123 0.97953 Alpha virt. eigenvalues -- 1.01347 1.34309 1.41811 1.48522 1.52596 Alpha virt. eigenvalues -- 1.77855 1.80926 1.85712 2.00803 2.11727 Alpha virt. eigenvalues -- 2.13834 2.24721 2.27114 2.43075 2.47623 Alpha virt. eigenvalues -- 2.51836 2.82095 2.90815 3.74583 4.16350 Alpha virt. eigenvalues -- 4.32266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898821 0.314604 0.177900 0.371093 0.374590 -0.022343 2 C 0.314604 4.898763 0.177899 -0.022343 -0.020617 0.371095 3 O 0.177900 0.177899 8.188654 -0.030711 -0.029724 -0.030712 4 H 0.371093 -0.022343 -0.030711 0.585004 -0.048702 -0.000511 5 H 0.374590 -0.020617 -0.029724 -0.048702 0.563949 0.000667 6 H -0.022343 0.371095 -0.030712 -0.000511 0.000667 0.585016 7 H -0.020617 0.374592 -0.029726 0.000667 -0.000478 -0.048705 7 1 C -0.020617 2 C 0.374592 3 O -0.029726 4 H 0.000667 5 H -0.000478 6 H -0.048705 7 H 0.563961 Mulliken atomic charges: 1 1 C -0.094047 2 C -0.093994 3 O -0.423579 4 H 0.145504 5 H 0.160315 6 H 0.145494 7 H 0.160306 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.211773 2 C 0.211806 3 O -0.423579 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.306884 2 C 0.306916 3 O -0.498958 4 H -0.034906 5 H -0.022507 6 H -0.034915 7 H -0.022516 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.249471 2 C 0.249486 3 O -0.498958 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 130.3435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7391 Y= 0.8803 Z= -0.1062 Tot= 1.9522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5084 YY= -17.1508 ZZ= -17.2071 XY= 1.6047 XZ= 0.0442 YZ= -0.0224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5530 YY= 0.8047 ZZ= 0.7483 XY= 1.6047 XZ= 0.0442 YZ= -0.0224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5993 YYY= -0.1719 ZZZ= -0.2399 XYY= 0.4026 XXY= -0.8414 XXZ= -0.1025 XZZ= -0.0670 YZZ= 0.0338 YYZ= -0.1745 XYZ= -0.0489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.5029 YYYY= -71.2825 ZZZZ= -29.4669 XXXY= -3.3265 XXXZ= 0.1123 YYYX= -4.6912 YYYZ= -0.1330 ZZZX= 0.1171 ZZZY= -0.0593 XXYY= -22.0825 XXZZ= -14.5728 YYZZ= -15.2706 XXYZ= 0.0493 YYXZ= 0.0530 ZZXY= -0.4749 N-N= 7.510069686954D+01 E-N=-5.093122481889D+02 KE= 1.524124097414D+02 Exact polarizability: 20.138 4.118 26.188 -0.054 0.027 22.105 Approx polarizability: 29.913 3.569 35.157 -0.084 0.043 28.127 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187233 0.000240697 -0.000683727 2 6 -0.000081712 -0.000245408 -0.000683742 3 8 0.000084557 -0.000062987 0.000634413 4 1 -0.000185359 -0.000161296 0.000124877 5 1 -0.000029289 -0.000035180 0.000241617 6 1 0.000016925 0.000232237 0.000126554 7 1 0.000007646 0.000031937 0.000240009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683742 RMS 0.000290635 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= 2 J= 1 Difference= 6.5673225052D-05 Isotropic polarizability= 22.81 Bohr**3. 1 2 3 1 0.201381D+02 2 0.411763D+01 0.261877D+02 3 0.000000D+00 0.000000D+00 0.221038D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.6162908333D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 17 D= 1.7039666929D-04 Max difference in off-diagonal hyperpolarizabilities= 1.7216760507D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 -0.321252D+02 K= 2 block: 1 2 1 -0.192500D+02 2 -0.163439D+02 0.437813D+02 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.287179D+02 0.145390D+02 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -18.3082 -13.1709 -8.0062 0.0013 0.0014 0.0014 Low frequencies --- 820.3193 860.8601 902.2126 Diagonal vibrational polarizability: 1.8555977 0.9466995 0.2289826 Diagonal vibrational hyperpolarizability: -15.9716601 -0.8895548 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 A" A' A' Frequencies -- 820.3190 860.8600 902.2125 Red. masses -- 1.0245 9.7578 3.4361 Frc consts -- 0.4062 4.2606 1.6479 IR Inten -- 0.1033 12.8993 57.5459 Raman Activ -- 9.5150 4.5205 11.7648 Depolar (P) -- 0.7500 0.7500 0.7479 Depolar (U) -- 0.8571 0.8571 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.53 0.00 0.00 -0.05 0.22 0.00 2 6 0.00 0.00 0.01 -0.31 0.42 0.00 -0.20 -0.09 0.00 3 8 0.00 0.00 0.03 -0.19 -0.38 0.00 0.27 -0.14 0.00 4 1 -0.01 -0.46 -0.19 0.15 0.20 -0.06 -0.19 0.41 0.00 5 1 0.01 0.46 -0.19 0.15 0.20 0.06 -0.19 0.41 0.00 6 1 0.37 0.28 -0.19 0.07 0.24 0.06 -0.44 -0.08 0.00 7 1 -0.37 -0.28 -0.19 0.07 0.24 -0.06 -0.44 -0.08 0.00 4 5 6 A" A' A' Frequencies -- 1044.9359 1145.5100 1162.6028 Red. masses -- 1.0119 1.3002 1.4818 Frc consts -- 0.6510 1.0052 1.1801 IR Inten -- 0.0000 1.8064 0.2093 Raman Activ -- 0.2056 3.7907 2.4663 Depolar (P) -- 0.7500 0.7498 0.4610 Depolar (U) -- 0.8571 0.8570 0.6311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.10 0.00 0.11 -0.07 0.00 2 6 0.00 0.00 0.01 0.10 0.03 0.00 0.11 -0.05 0.00 3 8 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.08 0.04 0.00 4 1 0.42 -0.26 0.08 0.32 -0.35 -0.02 -0.23 0.45 0.05 5 1 -0.42 0.26 0.08 0.32 -0.35 0.02 -0.23 0.45 -0.05 6 1 -0.46 0.19 -0.08 -0.50 0.05 0.02 -0.46 -0.08 0.05 7 1 0.46 -0.19 -0.08 -0.50 0.05 -0.02 -0.46 -0.08 -0.05 7 8 9 A" A" A' Frequencies -- 1174.7953 1189.0457 1312.5242 Red. masses -- 1.2689 1.4243 2.6655 Frc consts -- 1.0318 1.1864 2.7054 IR Inten -- 2.8326 0.0000 11.8419 Raman Activ -- 15.7046 5.2445 22.8006 Depolar (P) -- 0.7500 0.7500 0.1659 Depolar (U) -- 0.8571 0.8571 0.2845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.14 0.21 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.08 -0.23 0.00 3 8 0.00 0.00 0.09 0.00 0.00 0.00 -0.12 0.06 0.00 4 1 0.48 -0.04 0.12 -0.21 -0.42 -0.13 0.45 0.07 0.07 5 1 -0.48 0.04 0.12 0.21 0.42 -0.13 0.45 0.07 -0.07 6 1 0.32 -0.36 0.12 -0.22 -0.42 0.13 0.21 -0.41 0.07 7 1 -0.32 0.36 0.12 0.22 0.42 0.13 0.21 -0.41 -0.07 10 11 12 A' A' A' Frequencies -- 1531.0829 1569.9999 3101.7757 Red. masses -- 1.0746 1.3162 1.0436 Frc consts -- 1.4842 1.9115 5.9156 IR Inten -- 0.9926 3.8953 41.6522 Raman Activ -- 7.0264 4.0389 9.7754 Depolar (P) -- 0.7500 0.7495 0.7478 Depolar (U) -- 0.8571 0.8568 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 -0.09 -0.07 0.00 -0.03 -0.03 0.00 2 6 0.01 0.05 0.00 0.00 0.12 0.00 -0.01 -0.04 0.00 3 8 0.01 0.02 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 4 1 -0.33 -0.25 -0.27 0.32 0.23 0.30 0.19 0.17 -0.42 5 1 -0.33 -0.25 0.27 0.32 0.23 -0.30 0.19 0.17 0.42 6 1 0.00 -0.42 0.28 0.00 -0.39 0.30 0.02 0.26 0.43 7 1 0.00 -0.42 -0.28 0.00 -0.39 -0.30 0.02 0.26 -0.43 13 14 15 A' A" A" Frequencies -- 3109.6440 3180.2658 3195.9300 Red. masses -- 1.0569 1.1221 1.1218 Frc consts -- 6.0213 6.6866 6.7507 IR Inten -- 12.4786 0.0003 64.3784 Raman Activ -- 193.6864 109.9734 15.3098 Depolar (P) -- 0.0972 0.7500 0.7500 Depolar (U) -- 0.1772 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 2 6 -0.01 -0.05 0.00 0.00 0.00 0.07 0.00 0.00 0.07 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.19 -0.17 0.43 -0.20 -0.17 0.42 0.19 0.18 -0.42 5 1 -0.19 -0.17 -0.43 0.20 0.17 0.42 -0.19 -0.18 -0.42 6 1 0.02 0.25 0.43 -0.02 -0.26 -0.42 -0.03 -0.26 -0.42 7 1 0.02 0.25 -0.43 0.02 0.26 -0.42 0.03 0.26 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 70.45755 81.84374 127.87725 X 0.45170 0.89217 0.00000 Y 0.89217 -0.45170 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.22930 1.05828 0.67732 Rotational constants (GHZ): 25.61459 22.05106 14.11308 Zero-point vibrational energy 151336.6 (Joules/Mol) 36.17032 (Kcal/Mol) Vibrational temperatures: 1180.25 1238.58 1298.08 1503.43 1648.13 (Kelvin) 1672.72 1690.27 1710.77 1888.43 2202.88 2258.88 4462.76 4474.08 4575.69 4598.22 Zero-point correction= 0.057641 (Hartree/Particle) Thermal correction to Energy= 0.060788 Thermal correction to Enthalpy= 0.061733 Thermal correction to Gibbs Free Energy= 0.033555 Sum of electronic and zero-point Energies= -153.728619 Sum of electronic and thermal Energies= -153.725472 Sum of electronic and thermal Enthalpies= -153.724528 Sum of electronic and thermal Free Energies= -153.752705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.145 9.139 59.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.227 Vibrational 36.368 3.177 0.805 Q Log10(Q) Ln(Q) Total Bot 0.368037D-15 -15.434109 -35.538349 Total V=0 0.119918D+12 11.078886 25.510077 Vib (Bot) 0.329738D-26 -26.481830 -60.976668 Vib (V=0) 0.107440D+01 0.031164 0.071758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060022 16.256302 Rotational 0.972074D+04 3.987700 9.182018 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053830 0.000000000 0.000292094 2 6 0.000033441 0.000000000 -0.000248631 3 8 0.000106062 0.000000000 -0.000018002 4 1 -0.000049676 0.000067786 -0.000132228 5 1 -0.000049676 -0.000067786 -0.000132228 6 1 -0.000046991 0.000066147 0.000119497 7 1 -0.000046991 -0.000066147 0.000119497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292094 RMS 0.000109880 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000054( 1) 0.000000( 8) 0.000292( 15) 2 C 0.000033( 2) 0.000000( 9) -0.000249( 16) 3 O 0.000106( 3) 0.000000( 10) -0.000018( 17) 4 H -0.000050( 4) 0.000068( 11) -0.000132( 18) 5 H -0.000050( 5) -0.000068( 12) -0.000132( 19) 6 H -0.000047( 6) 0.000066( 13) 0.000119( 20) 7 H -0.000047( 7) -0.000066( 14) 0.000119( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000292094 RMS 0.000109880 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 --- 0.02832 0.04175 0.05880 0.10778 0.11497 Eigenvalues --- 0.11862 0.12881 0.15589 0.28109 0.29077 Eigenvalues --- 0.52654 0.59379 0.78592 0.87913 1.10897 Angle between quadratic step and forces= 46.83 degrees. Linear search not attempted -- first point. TrRot= 0.000115 0.000000 0.000010 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.70272 0.00005 0.00000 0.00008 0.00019 -0.70253 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.38837 0.00029 0.00000 0.00028 0.00029 -1.38808 X2 -0.70281 0.00003 0.00000 0.00003 0.00015 -0.70266 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.38830 -0.00025 0.00000 -0.00018 -0.00017 1.38813 X3 1.61574 0.00011 0.00000 0.00035 0.00047 1.61621 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.00007 -0.00002 0.00000 -0.00004 -0.00003 0.00004 X4 -1.12312 -0.00005 0.00000 -0.00031 -0.00020 -1.12332 Y4 -1.74049 0.00007 0.00000 0.00094 0.00094 -1.73956 Z4 -2.40788 -0.00013 0.00000 -0.00141 -0.00140 -2.40928 X5 -1.12312 -0.00005 0.00000 -0.00031 -0.00020 -1.12332 Y5 1.74049 -0.00007 0.00000 -0.00094 -0.00094 1.73956 Z5 -2.40788 -0.00013 0.00000 -0.00141 -0.00140 -2.40928 X6 -1.12323 -0.00005 0.00000 -0.00032 -0.00020 -1.12343 Y6 -1.74048 0.00007 0.00000 0.00086 0.00086 -1.73962 Z6 2.40782 0.00012 0.00000 0.00134 0.00135 2.40918 X7 -1.12323 -0.00005 0.00000 -0.00032 -0.00020 -1.12343 Y7 1.74048 -0.00007 0.00000 -0.00086 -0.00086 1.73962 Z7 2.40782 0.00012 0.00000 0.00134 0.00135 2.40918 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-5.835851D-07 Optimization completed. -- Stationary point found. 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3679,0.00033413,0.00099951,-0.00401814,0.01317497,0.00943292,-0.036863 58,0.12142938,0.12259283||-0.00005383,0.,-0.00029209,-0.00003344,0.,0. 00024863,-0.00010606,0.,0.00001800,0.00004968,-0.00006779,0.00013223,0 .00004968,0.00006779,0.00013223,0.00004699,-0.00006615,-0.00011950,0.0 0004699,0.00006615,-0.00011950|||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 17:12:50 2010.