Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- Acetaldehyde(CH3CHO) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.20491 0. 0.4155 H 0.19633 0.00001 1.53005 O 1.25372 0. -0.18969 C -1.15715 0. -0.23043 H -1.06321 0. -1.31875 H -1.72474 -0.88071 0.09788 H -1.72474 0.88071 0.09789 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 0.204910 -0.000003 0.415504 2 1 0 0.196333 0.000005 1.530050 3 8 0 1.253721 0.000004 -0.189690 4 6 0 -1.157145 -0.000002 -0.230429 5 1 0 -1.063214 -0.000001 -1.318747 6 1 0 -1.724736 -0.880713 0.097883 7 1 0 -1.724736 0.880708 0.097885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114580 0.000000 3 O 1.210893 2.018805 0.000000 4 C 1.507456 2.220629 2.411210 0.000000 5 H 2.148433 3.114820 2.577394 1.092364 0.000000 6 H 2.144776 2.552895 3.119225 1.097998 1.794465 7 H 2.144777 2.552889 3.119221 1.097998 1.794465 6 7 6 H 0.000000 7 H 1.761421 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233578 0.400091 -0.000003 2 1 0 -0.303278 1.512489 0.000006 3 8 0 -1.237308 -0.277250 0.000000 4 6 0 1.170469 -0.148613 0.000000 5 1 0 1.153184 -1.240840 0.000000 6 1 0 1.713609 0.218743 -0.880709 7 1 0 1.713604 0.218742 0.880712 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8226459 10.0840796 9.0434204 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.441399014396 0.756062058038 -0.000006177200 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 -0.441399014396 0.756062058038 -0.000006177200 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 -0.441399014396 0.756062058038 -0.000006177200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.441399014396 0.756062058038 -0.000006177200 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.573112888995 2.858190044968 0.000012237210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.573112888995 2.858190044968 0.000012237210 0.1612777588D+00 0.1000000000D+01 Atom O3 Shell 7 S 6 bf 18 - 18 -2.338172468710 -0.523926010257 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 8 SP 3 bf 19 - 22 -2.338172468710 -0.523926010257 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 9 SP 1 bf 23 - 26 -2.338172468710 -0.523926010257 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 10 D 1 bf 27 - 32 -2.338172468710 -0.523926010257 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 2.211865137872 -0.280838625104 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 C4 Shell 12 SP 3 bf 34 - 37 2.211865137872 -0.280838625104 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 C4 Shell 13 SP 1 bf 38 - 41 2.211865137872 -0.280838625104 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 2.211865137872 -0.280838625104 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.179202110414 -2.344848438177 0.000000000000 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 2.179202110414 -2.344848438177 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.238250863392 0.413363756885 -1.664297906221 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 3.238250863392 0.413363756885 -1.664297906221 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.238242924013 0.413362120779 1.664305211899 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.238242924013 0.413362120779 1.664305211899 0.1612777588D+00 0.1000000000D+01 There are 53 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 69.4840589301 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 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= 1614684. 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) = -153.830120336 A.U. after 13 cycles Convg = 0.4760D-08 -V/T = 2.0093 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= 1455552. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 9 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 116 with in-core refinement. Isotropic polarizability for W= 0.000000 23.78 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 -- -19.15055 -10.28171 -10.19822 -1.04614 -0.75401 Alpha occ. eigenvalues -- -0.58126 -0.47724 -0.44503 -0.43363 -0.39898 Alpha occ. eigenvalues -- -0.36424 -0.25519 Alpha virt. eigenvalues -- -0.02186 0.10713 0.13068 0.15227 0.15423 Alpha virt. eigenvalues -- 0.25500 0.27995 0.52514 0.53679 0.58587 Alpha virt. eigenvalues -- 0.59672 0.66749 0.70583 0.74927 0.84391 Alpha virt. eigenvalues -- 0.84621 0.87647 0.92023 0.93343 0.99037 Alpha virt. eigenvalues -- 1.07979 1.24969 1.39890 1.47533 1.53035 Alpha virt. eigenvalues -- 1.69159 1.79965 1.80851 1.84587 2.05820 Alpha virt. eigenvalues -- 2.06034 2.14775 2.29387 2.35505 2.53547 Alpha virt. eigenvalues -- 2.58034 2.84823 2.94034 3.80818 4.06707 Alpha virt. eigenvalues -- 4.33094 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15055 -10.28171 -10.19822 -1.04614 -0.75401 1 1 C 1S 0.00002 0.99283 -0.00161 -0.11855 -0.08025 2 2S 0.00052 0.04866 -0.00036 0.23036 0.16265 3 2PX 0.00007 -0.00069 -0.00013 -0.15102 0.18299 4 2PY 0.00000 -0.00052 0.00014 -0.10555 0.01530 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00286 -0.00907 0.00466 0.08501 0.12131 7 3PX 0.00216 -0.00271 0.00243 0.01632 0.03834 8 3PY 0.00183 -0.00098 -0.00129 0.02154 0.01481 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00060 -0.00873 -0.00042 0.01007 0.00284 11 4YY -0.00031 -0.00917 -0.00011 -0.00405 0.00002 12 4ZZ -0.00001 -0.00970 -0.00017 -0.01969 -0.00588 13 4XY -0.00046 0.00057 0.00013 0.02313 -0.01398 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 H 1S -0.00001 -0.00029 -0.00012 0.02828 0.05330 17 2S -0.00043 0.00220 0.00035 -0.01316 0.00908 18 3 O 1S 0.99278 -0.00018 -0.00002 -0.19490 0.05399 19 2S 0.02577 0.00026 -0.00011 0.42758 -0.12386 20 2PX 0.00098 -0.00005 -0.00001 0.13649 0.01747 21 2PY 0.00066 -0.00001 -0.00002 0.09083 -0.01495 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.01336 -0.00210 0.00015 0.38528 -0.12592 24 3PX 0.00127 -0.00135 -0.00014 0.04389 0.01458 25 3PY 0.00079 -0.00115 0.00033 0.02704 -0.00140 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00767 -0.00018 -0.00003 0.00453 0.00485 28 4YY -0.00790 -0.00004 0.00003 -0.00371 -0.00033 29 4ZZ -0.00809 0.00032 -0.00016 -0.00496 -0.00056 30 4XY 0.00028 -0.00031 0.00004 0.01106 0.00055 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00137 0.99287 -0.01750 -0.18133 34 2S 0.00003 -0.00008 0.05029 0.03110 0.34790 35 2PX -0.00003 0.00032 0.00002 -0.02614 -0.03210 36 2PY 0.00007 -0.00012 0.00015 0.00362 0.03035 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00010 0.00314 -0.01751 0.01607 0.31653 39 3PX -0.00010 -0.00162 0.00112 -0.00554 -0.00048 40 3PY -0.00076 0.00102 -0.00058 -0.01031 0.00799 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 -0.00047 -0.00931 0.00723 -0.00077 43 4YY 0.00002 -0.00018 -0.00921 -0.00074 0.00078 44 4ZZ 0.00000 -0.00008 -0.00922 -0.00124 0.00054 45 4XY -0.00001 0.00012 0.00002 -0.00151 -0.00059 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S -0.00001 -0.00008 -0.00004 0.00736 0.10474 49 2S -0.00042 0.00029 0.00267 -0.00329 0.01963 50 6 H 1S 0.00002 -0.00016 -0.00004 0.00549 0.11507 51 2S 0.00009 0.00026 0.00274 0.00042 0.02427 52 7 H 1S 0.00002 -0.00016 -0.00004 0.00549 0.11507 53 2S 0.00009 0.00026 0.00274 0.00042 0.02427 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.58126 -0.47724 -0.44503 -0.43363 -0.39898 1 1 C 1S -0.13578 0.04664 0.00000 0.00881 -0.00579 2 2S 0.29059 -0.11315 0.00000 -0.03025 0.02300 3 2PX 0.02827 -0.09748 0.00000 0.36694 -0.06938 4 2PY 0.22067 0.31484 0.00000 0.00517 -0.20915 5 2PZ 0.00000 0.00000 0.23144 0.00000 0.00000 6 3S 0.27943 -0.07763 0.00000 -0.01026 -0.02012 7 3PX 0.03536 -0.05145 0.00000 0.09421 0.01497 8 3PY 0.08686 0.08291 0.00000 -0.01952 -0.06010 9 3PZ 0.00000 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3 O 1S 0.00001 0.00000 -0.00053 0.00000 0.00000 19 2S -0.00042 -0.00052 0.00535 0.00000 0.00000 20 2PX 0.00282 -0.00085 0.00633 0.00000 0.00000 21 2PY -0.00068 -0.00033 -0.00056 0.00000 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00388 0.00157 23 3S 0.00085 -0.00097 0.00238 0.00000 0.00000 24 3PX 0.00572 -0.00227 0.00093 0.00000 0.00000 25 3PY -0.00403 -0.00074 0.00055 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00356 0.00140 27 4XX 0.00012 -0.00012 0.00029 0.00000 0.00000 28 4YY -0.00010 -0.00001 -0.00003 0.00000 0.00000 29 4ZZ -0.00001 0.00003 -0.00003 0.00000 0.00000 30 4XY -0.00004 -0.00012 0.00004 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00031 0.00021 32 4YZ 0.00000 0.00000 0.00000 0.00022 0.00002 33 4 C 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 34 2S -0.00065 -0.00012 0.00100 0.00000 0.00000 35 2PX -0.00181 -0.00029 0.00245 0.00000 0.00000 36 2PY -0.00004 -0.00004 0.00017 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00150 0.00004 38 3S -0.00594 0.00003 0.00095 0.00000 0.00000 39 3PX -0.00464 -0.00014 0.00045 0.00000 0.00000 40 3PY -0.00067 0.00010 0.00020 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00089 0.00002 42 4XX -0.00007 -0.00004 -0.00009 0.00000 0.00000 43 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00001 -0.00003 0.00000 0.00000 45 4XY 0.00000 -0.00001 -0.00002 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00003 47 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 48 5 H 1S 0.00006 0.00000 0.00009 0.00000 0.00000 49 2S 0.00139 0.00005 0.00016 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 -0.00001 0.00008 0.00000 51 2S 0.00016 0.00001 -0.00005 0.00032 0.00000 52 7 H 1S 0.00000 0.00000 -0.00001 0.00008 0.00000 53 2S 0.00016 0.00001 -0.00005 0.00032 0.00000 16 17 18 19 20 16 2 H 1S 0.22219 17 2S 0.13293 0.24049 18 3 O 1S 0.00000 0.00003 2.07861 19 2S -0.00007 -0.00098 -0.04281 0.51359 20 2PX 0.00006 0.00210 0.00000 0.00000 0.68760 21 2PY -0.00053 -0.01450 0.00000 0.00000 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00034 0.00536 -0.03971 0.43580 0.00000 24 3PX 0.00191 0.01081 0.00000 0.00000 0.19627 25 3PY -0.01026 -0.05303 0.00000 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00002 -0.00010 -0.00036 -0.00527 0.00000 28 4YY 0.00004 -0.00065 -0.00037 -0.00546 0.00000 29 4ZZ 0.00000 -0.00005 -0.00048 -0.00229 0.00000 30 4XY 0.00001 -0.00022 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00035 0.00000 0.00000 0.00000 34 2S -0.00020 -0.00532 0.00000 -0.00001 -0.00009 35 2PX -0.00048 -0.00890 0.00000 -0.00006 -0.00048 36 2PY -0.00036 -0.00574 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00809 -0.04454 0.00000 -0.00005 -0.00668 39 3PX -0.00666 -0.02647 0.00000 -0.00035 -0.00890 40 3PY -0.00381 -0.01285 0.00000 -0.00005 0.00019 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX -0.00001 -0.00034 0.00000 0.00000 0.00003 43 4YY 0.00004 0.00069 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 45 4XY 0.00003 -0.00002 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00027 0.00000 0.00000 0.00000 49 2S 0.00043 0.00544 -0.00001 0.00003 0.00004 50 6 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 51 2S 0.00024 0.00403 0.00000 0.00004 0.00030 52 7 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 53 2S 0.00024 0.00403 0.00000 0.00004 0.00030 21 22 23 24 25 21 2PY 0.76843 22 2PZ 0.00000 0.53362 23 3S 0.00000 0.00000 0.73767 24 3PX 0.00000 0.00000 0.00000 0.23089 25 3PY 0.24235 0.00000 0.00000 0.00000 0.31188 26 3PZ 0.00000 0.16876 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.01501 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.01195 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00272 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 0.00011 -0.00001 34 2S 0.00000 0.00000 -0.00005 -0.00281 0.00015 35 2PX 0.00002 0.00000 -0.00025 -0.00820 0.00043 36 2PY 0.00000 0.00000 -0.00008 0.00002 0.00032 37 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 38 3S 0.00040 0.00000 0.00078 -0.03079 0.00202 39 3PX 0.00042 0.00000 0.00327 -0.02649 0.00172 40 3PY 0.00003 0.00000 -0.00047 0.00047 0.00115 41 3PZ 0.00000 -0.00047 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 0.00000 0.00054 0.00000 43 4YY 0.00000 0.00000 0.00000 -0.00007 0.00000 44 4ZZ 0.00000 0.00000 0.00001 0.00005 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00003 0.00004 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 -0.00016 -0.00049 0.00002 49 2S 0.00072 0.00000 0.00078 0.00125 0.00385 50 6 H 1S 0.00000 0.00000 0.00001 0.00006 0.00000 51 2S -0.00003 -0.00011 0.00010 0.00229 -0.00029 52 7 H 1S 0.00000 0.00000 0.00001 0.00006 0.00000 53 2S -0.00003 -0.00011 0.00010 0.00229 -0.00029 26 27 28 29 30 26 3PZ 0.21262 27 4XX 0.00000 0.00274 28 4YY 0.00000 -0.00006 0.00174 29 4ZZ 0.00000 0.00000 0.00009 0.00020 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00126 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00003 -0.00001 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ -0.00076 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 -0.00063 0.00022 0.00003 0.00001 39 3PX 0.00000 -0.00044 0.00001 -0.00006 0.00000 40 3PY 0.00000 0.00002 0.00001 0.00000 -0.00003 41 3PZ -0.00265 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00020 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00007 -0.00003 0.00000 0.00005 50 6 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 51 2S -0.00089 0.00002 0.00000 0.00000 0.00000 52 7 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 53 2S -0.00089 0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00152 32 4YZ 0.00000 0.00067 33 4 C 1S 0.00000 0.00000 2.05153 34 2S 0.00000 0.00000 -0.01180 0.30063 35 2PX 0.00000 0.00000 0.00000 0.00000 0.39754 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 -0.03666 0.25491 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.11589 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00133 -0.00299 0.00000 43 4YY 0.00000 0.00000 -0.00150 0.00024 0.00000 44 4ZZ 0.00000 0.00000 -0.00152 0.00052 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 -0.00177 0.02884 0.00003 49 2S 0.00000 0.00000 -0.00036 0.00893 -0.00009 50 6 H 1S 0.00000 0.00000 -0.00166 0.02708 0.02339 51 2S -0.00001 0.00000 -0.00042 0.00917 0.01491 52 7 H 1S 0.00000 0.00000 -0.00166 0.02708 0.02339 53 2S -0.00001 0.00000 -0.00042 0.00917 0.01491 36 37 38 39 40 36 2PY 0.41093 37 2PZ 0.00000 0.39938 38 3S 0.00000 0.00000 0.44377 39 3PX 0.00000 0.00000 0.00000 0.11317 40 3PY 0.11331 0.00000 0.00000 0.00000 0.09856 41 3PZ 0.00000 0.10647 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00205 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00046 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.09785 0.00000 0.03896 0.00000 0.06570 49 2S 0.05583 0.00000 -0.01249 -0.00020 0.05932 50 6 H 1S 0.01075 0.06175 0.03139 0.01606 0.00767 51 2S 0.00609 0.03778 -0.00780 0.01725 0.00647 52 7 H 1S 0.01075 0.06175 0.03139 0.01606 0.00767 53 2S 0.00609 0.03778 -0.00780 0.01725 0.00647 41 42 43 44 45 41 3PZ 0.08746 42 4XX 0.00000 0.00097 43 4YY 0.00000 -0.00017 0.00155 44 4ZZ 0.00000 0.00000 -0.00014 0.00107 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00062 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 -0.00092 0.00700 -0.00077 0.00000 49 2S 0.00000 -0.00215 0.00543 -0.00179 0.00000 50 6 H 1S 0.04086 -0.00042 -0.00066 0.00260 0.00051 51 2S 0.03900 -0.00036 -0.00130 0.00241 0.00010 52 7 H 1S 0.04086 -0.00042 -0.00066 0.00260 0.00051 53 2S 0.03900 -0.00036 -0.00130 0.00241 0.00010 46 47 48 49 50 46 4XZ 0.00098 47 4YZ 0.00000 0.00060 48 5 H 1S 0.00000 0.00000 0.20873 49 2S 0.00000 0.00000 0.09463 0.12271 50 6 H 1S 0.00221 0.00126 -0.00038 -0.00468 0.20875 51 2S 0.00048 0.00025 -0.00552 -0.00995 0.10133 52 7 H 1S 0.00221 0.00126 -0.00038 -0.00468 -0.00033 53 2S 0.00048 0.00025 -0.00552 -0.00995 -0.00573 51 52 53 51 2S 0.12870 52 7 H 1S -0.00573 0.20875 53 2S -0.01472 0.10133 0.12870 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.73404 3 2PX 0.74488 4 2PY 0.74979 5 2PZ 0.45284 6 3S 0.46106 7 3PX 0.09919 8 3PY 0.17940 9 3PZ 0.27747 10 4XX 0.01632 11 4YY 0.02032 12 4ZZ -0.02709 13 4XY 0.02257 14 4XZ 0.01262 15 4YZ 0.00376 16 2 H 1S 0.53503 17 2S 0.36308 18 3 O 1S 1.99265 19 2S 0.91694 20 2PX 1.00654 21 2PY 1.08270 22 2PZ 0.77185 23 3S 1.00547 24 3PX 0.49829 25 3PY 0.58511 26 3PZ 0.51464 27 4XX -0.00334 28 4YY -0.00921 29 4ZZ -0.00603 30 4XY 0.00780 31 4XZ 0.00772 32 4YZ 0.00347 33 4 C 1S 1.99186 34 2S 0.67988 35 2PX 0.70654 36 2PY 0.72964 37 2PZ 0.71255 38 3S 0.64994 39 3PX 0.30231 40 3PY 0.35872 41 3PZ 0.35885 42 4XX -0.00208 43 4YY 0.00729 44 4ZZ 0.00544 45 4XY 0.00498 46 4XZ 0.00746 47 4YZ 0.00385 48 5 H 1S 0.52055 49 2S 0.29720 50 6 H 1S 0.51826 51 2S 0.30834 52 7 H 1S 0.51826 53 2S 0.30834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.571852 0.337798 0.587861 0.301052 -0.021328 -0.019053 2 H 0.337798 0.728529 -0.060435 -0.122639 0.006142 0.004361 3 O 0.587861 -0.060435 7.916555 -0.078221 0.005973 0.001429 4 C 0.301052 -0.122639 -0.078221 5.376095 0.347334 0.346801 5 H -0.021328 0.006142 0.005973 0.347334 0.520705 -0.020541 6 H -0.019053 0.004361 0.001429 0.346801 -0.020541 0.540119 7 H -0.019053 0.004361 0.001428 0.346801 -0.020541 -0.026516 7 1 C -0.019053 2 H 0.004361 3 O 0.001428 4 C 0.346801 5 H -0.020541 6 H -0.026516 7 H 0.540119 Mulliken atomic charges: 1 1 C 0.260872 2 H 0.101884 3 O -0.374590 4 C -0.517224 5 H 0.182257 6 H 0.173401 7 H 0.173401 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.362755 2 H 0.000000 3 O -0.374590 4 C 0.011835 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.753225 2 H -0.102927 3 O -0.595815 4 C -0.106956 5 H 0.012862 6 H 0.019806 7 H 0.019805 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.650298 2 H 0.000000 3 O -0.595815 4 C -0.054483 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 167.5234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4214 Y= 1.0590 Z= 0.0000 Tot= 2.6428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5083 YY= -17.7980 ZZ= -17.6013 XY= -0.8240 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8724 YY= 0.8379 ZZ= 1.0346 XY= -0.8240 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4012 YYY= -1.2252 ZZZ= 0.0000 XYY= -1.0428 XXY= 0.7484 XXZ= 0.0000 XZZ= -0.8530 YZZ= 0.0293 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.7664 YYYY= -41.0255 ZZZZ= -22.0819 XXXY= 2.0427 XXXZ= 0.0000 YYYX= -0.3846 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.0393 XXZZ= -25.4069 YYZZ= -11.1788 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2349 N-N= 6.948405893015D+01 E-N=-4.981288773825D+02 KE= 1.524175280542D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15055 29.02936 2 (A)--O -10.28171 15.88360 3 (A)--O -10.19822 15.88027 4 (A)--O -1.04614 2.68293 5 (A)--O -0.75401 1.45818 6 (A)--O -0.58126 1.51294 7 (A)--O -0.47724 1.47777 8 (A)--O -0.44503 1.07244 9 (A)--O -0.43363 1.94371 10 (A)--O -0.39898 1.33094 11 (A)--O -0.36424 1.74259 12 (A)--O -0.25519 2.19403 13 (A)--V -0.02186 1.89717 14 (A)--V 0.10713 0.98190 15 (A)--V 0.13068 1.12868 16 (A)--V 0.15227 1.04445 17 (A)--V 0.15423 0.91895 18 (A)--V 0.25500 1.51895 19 (A)--V 0.27995 1.55092 20 (A)--V 0.52514 1.93725 21 (A)--V 0.53679 2.15628 22 (A)--V 0.58587 1.84190 23 (A)--V 0.59672 1.76917 24 (A)--V 0.66749 2.83610 25 (A)--V 0.70583 2.83404 26 (A)--V 0.74927 2.10994 27 (A)--V 0.84391 2.60349 28 (A)--V 0.84621 2.78784 29 (A)--V 0.87647 2.31407 30 (A)--V 0.92023 2.48896 31 (A)--V 0.93343 2.65169 32 (A)--V 0.99037 3.43332 33 (A)--V 1.07979 3.07696 34 (A)--V 1.24969 2.15235 35 (A)--V 1.39890 2.58711 36 (A)--V 1.47533 2.68713 37 (A)--V 1.53035 2.73205 38 (A)--V 1.69159 2.90731 39 (A)--V 1.79965 3.31455 40 (A)--V 1.80851 2.90177 41 (A)--V 1.84587 3.04093 42 (A)--V 2.05820 3.41987 43 (A)--V 2.06034 3.29952 44 (A)--V 2.14775 3.71026 45 (A)--V 2.29387 3.63860 46 (A)--V 2.35505 3.96780 47 (A)--V 2.53547 4.35474 48 (A)--V 2.58034 3.82290 49 (A)--V 2.84823 4.39428 50 (A)--V 2.94034 5.02571 51 (A)--V 3.80818 10.42962 52 (A)--V 4.06707 10.14731 53 (A)--V 4.33094 10.17345 Total kinetic energy from orbitals= 1.524175280542D+02 Exact polarizability: 28.888 1.802 25.133 0.000 0.000 17.307 Approx polarizability: 41.914 7.734 34.801 0.000 0.000 23.254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000938962 0.000001853 0.000029676 2 1 -0.000187932 -0.000000634 -0.000237088 3 8 -0.000312607 -0.000000607 0.000225796 4 6 -0.000276132 -0.000000186 0.000023818 5 1 -0.000082444 -0.000000082 0.000025549 6 1 -0.000040148 -0.000038844 -0.000033894 7 1 -0.000039700 0.000038501 -0.000033857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938962 RMS 0.000240586 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000939( 1) 0.000002( 8) 0.000030( 15) 2 H -0.000188( 2) -0.000001( 9) -0.000237( 16) 3 O -0.000313( 3) -0.000001( 10) 0.000226( 17) 4 C -0.000276( 4) 0.000000( 11) 0.000024( 18) 5 H -0.000082( 5) 0.000000( 12) 0.000026( 19) 6 H -0.000040( 6) -0.000039( 13) -0.000034( 20) 7 H -0.000040( 7) 0.000039( 14) -0.000034( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000938962 RMS 0.000240586 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 69.4840589301 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 69.4840589301 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= 1614647. SCF Done: E(RB+HF-LYP) = -153.828371690 A.U. after 9 cycles Convg = 0.4676D-08 -V/T = 2.0093 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= 1454902. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 23.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14991 -10.28136 -10.20147 -1.04524 -0.75649 Alpha occ. eigenvalues -- -0.58190 -0.47813 -0.44751 -0.43376 -0.40090 Alpha occ. eigenvalues -- -0.36432 -0.25454 Alpha virt. eigenvalues -- -0.02165 0.10279 0.12998 0.14931 0.14962 Alpha virt. eigenvalues -- 0.25291 0.28001 0.52449 0.53372 0.58359 Alpha virt. eigenvalues -- 0.59472 0.66792 0.70574 0.74727 0.83995 Alpha virt. eigenvalues -- 0.84810 0.87639 0.91851 0.92961 0.99208 Alpha virt. eigenvalues -- 1.08197 1.24720 1.39786 1.47641 1.53098 Alpha virt. eigenvalues -- 1.69067 1.79973 1.80888 1.84511 2.05778 Alpha virt. eigenvalues -- 2.05911 2.14576 2.29143 2.35422 2.53426 Alpha virt. eigenvalues -- 2.58119 2.84847 2.94198 3.80981 4.06598 Alpha virt. eigenvalues -- 4.32889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.572266 0.339200 0.589601 0.294292 -0.020331 -0.018821 2 H 0.339200 0.727296 -0.059764 -0.124983 0.006162 0.004536 3 O 0.589601 -0.059764 7.906359 -0.078511 0.006271 0.001414 4 C 0.294292 -0.124983 -0.078511 5.389522 0.345931 0.345369 5 H -0.020331 0.006162 0.006271 0.345931 0.521613 -0.020688 6 H -0.018821 0.004536 0.001414 0.345369 -0.020688 0.547396 7 H -0.018821 0.004536 0.001414 0.345370 -0.020688 -0.027414 7 1 C -0.018821 2 H 0.004536 3 O 0.001414 4 C 0.345370 5 H -0.020688 6 H -0.027414 7 H 0.547395 Mulliken atomic charges: 1 1 C 0.262614 2 H 0.103015 3 O -0.366784 4 C -0.516991 5 H 0.181730 6 H 0.168208 7 H 0.168208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365629 2 H 0.000000 3 O -0.366784 4 C 0.001155 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.747960 2 H -0.101088 3 O -0.584447 4 C -0.102023 5 H 0.011739 6 H 0.013929 7 H 0.013929 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.646872 2 H 0.000000 3 O -0.584447 4 C -0.062426 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 167.5990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2826 Y= 1.0503 Z= 0.0000 Tot= 2.5126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5807 YY= -17.7963 ZZ= -17.6323 XY= -0.8194 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9109 YY= 0.8734 ZZ= 1.0375 XY= -0.8194 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1875 YYY= -1.2031 ZZZ= 0.0000 XYY= -1.1315 XXY= 0.7304 XXZ= 0.0000 XZZ= -0.9645 YZZ= 0.0130 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.3717 YYYY= -41.0095 ZZZZ= -22.1810 XXXY= 2.0739 XXXZ= 0.0000 YYYX= -0.3863 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.0882 XXZZ= -25.5604 YYZZ= -11.1924 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2193 N-N= 6.948405893015D+01 E-N=-4.981065196894D+02 KE= 1.524166667112D+02 Exact polarizability: 28.916 1.822 25.146 0.000 0.000 17.362 Approx polarizability: 41.993 7.805 34.844 0.000 0.000 23.317 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003183394 0.000024730 0.000001848 2 1 0.000278384 -0.000343796 -0.000000634 3 8 0.001969805 0.000639676 -0.000000608 4 6 0.000977327 -0.000223674 -0.000000179 5 1 -0.000006140 -0.000020631 -0.000000081 6 1 -0.000017767 -0.000038154 -0.000185708 7 1 -0.000018216 -0.000038151 0.000185362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183394 RMS 0.000864586 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 69.4840589301 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 69.4840589301 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= 1614647. SCF Done: E(RB+HF-LYP) = -153.831972146 A.U. after 9 cycles Convg = 0.4471D-08 -V/T = 2.0093 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= 1454902. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 23.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15120 -10.28207 -10.19498 -1.04706 -0.75157 Alpha occ. eigenvalues -- -0.58066 -0.47648 -0.44267 -0.43353 -0.39692 Alpha occ. eigenvalues -- -0.36408 -0.25584 Alpha virt. eigenvalues -- -0.02208 0.11123 0.13145 0.15533 0.15884 Alpha virt. eigenvalues -- 0.25699 0.28000 0.52571 0.53985 0.58810 Alpha virt. eigenvalues -- 0.59879 0.66707 0.70594 0.75127 0.84419 Alpha virt. eigenvalues -- 0.84783 0.87647 0.92209 0.93733 0.98868 Alpha virt. eigenvalues -- 1.07760 1.25218 1.39993 1.47425 1.52971 Alpha virt. eigenvalues -- 1.69246 1.79956 1.80813 1.84664 2.05861 Alpha virt. eigenvalues -- 2.06156 2.14973 2.29631 2.35588 2.53669 Alpha virt. eigenvalues -- 2.57950 2.84799 2.93869 3.80654 4.06813 Alpha virt. eigenvalues -- 4.33301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.571916 0.336404 0.586011 0.307409 -0.022300 -0.019264 2 H 0.336404 0.729770 -0.061120 -0.120321 0.006123 0.004191 3 O 0.586011 -0.061120 7.926850 -0.077930 0.005677 0.001443 4 C 0.307409 -0.120321 -0.077930 5.363348 0.348682 0.348120 5 H -0.022300 0.006123 0.005677 0.348682 0.519806 -0.020390 6 H -0.019264 0.004191 0.001443 0.348120 -0.020390 0.532951 7 H -0.019264 0.004191 0.001443 0.348121 -0.020390 -0.025631 7 1 C -0.019264 2 H 0.004191 3 O 0.001443 4 C 0.348121 5 H -0.020390 6 H -0.025631 7 H 0.532951 Mulliken atomic charges: 1 1 C 0.259089 2 H 0.100763 3 O -0.382375 4 C -0.517429 5 H 0.182792 6 H 0.178579 7 H 0.178579 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.359852 2 H 0.000000 3 O -0.382375 4 C 0.022522 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.758508 2 H -0.104710 3 O -0.607205 4 C -0.112075 5 H 0.014042 6 H 0.025719 7 H 0.025719 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.653799 2 H 0.000000 3 O -0.607205 4 C -0.046594 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 167.4485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5601 Y= 1.0676 Z= 0.0000 Tot= 2.7738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4364 YY= -17.7998 ZZ= -17.5707 XY= -0.8286 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8341 YY= 0.8025 ZZ= 1.0316 XY= -0.8286 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9879 YYY= -1.2473 ZZZ= 0.0000 XYY= -0.9542 XXY= 0.7663 XXZ= 0.0000 XZZ= -0.7421 YZZ= 0.0454 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.1686 YYYY= -41.0420 ZZZZ= -21.9842 XXXY= 2.0114 XXXZ= 0.0000 YYYX= -0.3830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.9914 XXZZ= -25.2549 YYZZ= -11.1656 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2502 N-N= 6.948405893015D+01 E-N=-4.981511526119D+02 KE= 1.524183753779D+02 Exact polarizability: 28.867 1.781 25.119 0.000 0.000 17.252 Approx polarizability: 41.849 7.659 34.758 0.000 0.000 23.193 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321399 -0.000092269 0.000001854 2 1 0.000127967 -0.000100332 -0.000000634 3 8 -0.001415316 -0.000153699 -0.000000604 4 6 -0.000437734 0.000301550 -0.000000192 5 1 0.000166519 0.000080618 -0.000000082 6 1 0.000118807 -0.000017938 0.000101139 7 1 0.000118358 -0.000017930 -0.000101481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415316 RMS 0.000445820 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 69.4840589301 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 69.4840589301 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= 1614647. SCF Done: E(RB+HF-LYP) = -153.829377888 A.U. after 9 cycles Convg = 0.2463D-08 -V/T = 2.0093 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= 1454902. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 23.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15124 -10.28269 -10.19801 -1.04672 -0.75414 Alpha occ. eigenvalues -- -0.58232 -0.47776 -0.44524 -0.43355 -0.39868 Alpha occ. eigenvalues -- -0.36461 -0.25588 Alpha virt. eigenvalues -- -0.02270 0.10631 0.12836 0.15347 0.15365 Alpha virt. eigenvalues -- 0.25446 0.27944 0.52448 0.53670 0.58533 Alpha virt. eigenvalues -- 0.59696 0.66635 0.70563 0.74846 0.84353 Alpha virt. eigenvalues -- 0.84470 0.87625 0.92122 0.93330 0.99036 Alpha virt. eigenvalues -- 1.07974 1.24976 1.39863 1.47471 1.52967 Alpha virt. eigenvalues -- 1.69108 1.79914 1.80835 1.84582 2.05775 Alpha virt. eigenvalues -- 2.06012 2.14770 2.29386 2.35461 2.53507 Alpha virt. eigenvalues -- 2.57980 2.84763 2.94024 3.80795 4.06642 Alpha virt. eigenvalues -- 4.33072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.573787 0.332669 0.589125 0.302588 -0.021164 -0.019448 2 H 0.332669 0.746345 -0.061177 -0.124765 0.006121 0.004517 3 O 0.589125 -0.061177 7.911058 -0.078001 0.005768 0.001433 4 C 0.302588 -0.124765 -0.078001 5.374980 0.349580 0.346167 5 H -0.021164 0.006121 0.005768 0.349580 0.508287 -0.020038 6 H -0.019448 0.004517 0.001433 0.346167 -0.020038 0.543901 7 H -0.019448 0.004517 0.001433 0.346168 -0.020038 -0.027137 7 1 C -0.019448 2 H 0.004517 3 O 0.001433 4 C 0.346168 5 H -0.020038 6 H -0.027137 7 H 0.543900 Mulliken atomic charges: 1 1 C 0.261891 2 H 0.091773 3 O -0.369640 4 C -0.516717 5 H 0.191484 6 H 0.170605 7 H 0.170605 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353664 2 H 0.000000 3 O -0.369640 4 C 0.015976 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.755544 2 H -0.112801 3 O -0.591350 4 C -0.106874 5 H 0.020070 6 H 0.017706 7 H 0.017706 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.642743 2 H 0.000000 3 O -0.591350 4 C -0.051393 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 167.5471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4127 Y= 0.9382 Z= 0.0000 Tot= 2.5887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4875 YY= -17.8352 ZZ= -17.6168 XY= -0.8548 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8410 YY= 0.8113 ZZ= 1.0297 XY= -0.8548 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3362 YYY= -1.6092 ZZZ= 0.0000 XYY= -0.9692 XXY= 0.5860 XXZ= 0.0000 XZZ= -0.8786 YZZ= -0.0240 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.7372 YYYY= -41.2954 ZZZZ= -22.1323 XXXY= 1.9147 XXXZ= 0.0000 YYYX= -0.4579 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.9841 XXZZ= -25.4500 YYZZ= -11.2022 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2119 N-N= 6.948405893015D+01 E-N=-4.981178284662D+02 KE= 1.524167960624D+02 Exact polarizability: 28.909 1.815 25.195 0.000 0.000 17.333 Approx polarizability: 41.980 7.806 34.936 0.000 0.000 23.287 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001111351 -0.001787219 0.000001844 2 1 0.000137906 0.000383956 -0.000000626 3 8 0.000641939 0.001364904 -0.000000606 4 6 0.000099590 0.000096614 -0.000000186 5 1 0.000114244 0.000174053 -0.000000082 6 1 0.000059061 -0.000116157 -0.000135556 7 1 0.000058611 -0.000116152 0.000135213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787219 RMS 0.000577511 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 69.4840589301 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 69.4840589301 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= 1614647. SCF Done: E(RB+HF-LYP) = -153.830952535 A.U. after 9 cycles Convg = 0.2402D-08 -V/T = 2.0093 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= 1454902. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 23.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14988 -10.28076 -10.19845 -1.04558 -0.75391 Alpha occ. eigenvalues -- -0.58024 -0.47674 -0.44485 -0.43373 -0.39928 Alpha occ. eigenvalues -- -0.36389 -0.25452 Alpha virt. eigenvalues -- -0.02103 0.10766 0.13254 0.15155 0.15497 Alpha virt. eigenvalues -- 0.25555 0.28048 0.52575 0.53686 0.58641 Alpha virt. eigenvalues -- 0.59650 0.66862 0.70601 0.75007 0.84427 Alpha virt. eigenvalues -- 0.84753 0.87679 0.91918 0.93372 0.99037 Alpha virt. eigenvalues -- 1.07983 1.24961 1.39916 1.47594 1.53101 Alpha virt. eigenvalues -- 1.69208 1.80015 1.80866 1.84591 2.05863 Alpha virt. eigenvalues -- 2.06054 2.14779 2.29386 2.35546 2.53586 Alpha virt. eigenvalues -- 2.58086 2.84881 2.94042 3.80839 4.06770 Alpha virt. eigenvalues -- 4.33115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.570217 0.342579 0.586594 0.299508 -0.021485 -0.018663 2 H 0.342579 0.711202 -0.059699 -0.120544 0.006161 0.004209 3 O 0.586594 -0.059699 7.922029 -0.078452 0.006183 0.001424 4 C 0.299508 -0.120544 -0.078452 5.377465 0.344843 0.347423 5 H -0.021485 0.006161 0.006183 0.344843 0.533436 -0.021044 6 H -0.018663 0.004209 0.001424 0.347423 -0.021044 0.536340 7 H -0.018663 0.004209 0.001424 0.347424 -0.021044 -0.025901 7 1 C -0.018663 2 H 0.004209 3 O 0.001424 4 C 0.347424 5 H -0.021044 6 H -0.025901 7 H 0.536340 Mulliken atomic charges: 1 1 C 0.259913 2 H 0.111884 3 O -0.379502 4 C -0.517668 5 H 0.172949 6 H 0.176212 7 H 0.176212 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.371796 2 H 0.000000 3 O -0.379502 4 C 0.007705 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.750944 2 H -0.093149 3 O -0.600259 4 C -0.107063 5 H 0.005622 6 H 0.021953 7 H 0.021952 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657795 2 H 0.000000 3 O -0.600259 4 C -0.057536 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 167.5012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4300 Y= 1.1796 Z= 0.0000 Tot= 2.7012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5287 YY= -17.7631 ZZ= -17.5859 XY= -0.7925 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9028 YY= 0.8628 ZZ= 1.0400 XY= -0.7925 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4660 YYY= -0.8434 ZZZ= 0.0000 XYY= -1.1169 XXY= 0.9110 XXZ= 0.0000 XZZ= -0.8274 YZZ= 0.0824 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.7945 YYYY= -40.7706 ZZZZ= -22.0317 XXXY= 2.1722 XXXZ= 0.0000 YYYX= -0.3079 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.0968 XXZZ= -25.3637 YYZZ= -11.1567 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2583 N-N= 6.948405893015D+01 E-N=-4.981396259078D+02 KE= 1.524182259261D+02 Exact polarizability: 28.868 1.788 25.075 0.000 0.000 17.281 Approx polarizability: 41.850 7.661 34.675 0.000 0.000 23.221 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775538 0.001686057 0.000001857 2 1 0.000270271 -0.000791126 -0.000000641 3 8 -0.000043312 -0.000877026 -0.000000605 4 6 0.000452063 0.000007485 -0.000000185 5 1 0.000045674 -0.000140368 -0.000000082 6 1 0.000025646 0.000057487 0.000055702 7 1 0.000025198 0.000057492 -0.000056045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686057 RMS 0.000495435 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 69.4840589301 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 69.4840588970 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= 1614647. SCF Done: E(RB+HF-LYP) = -153.830151238 A.U. after 9 cycles Convg = 0.3591D-08 -V/T = 2.0093 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= 1454902. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 23.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15055 -10.28172 -10.19823 -1.04615 -0.75402 Alpha occ. eigenvalues -- -0.58127 -0.47725 -0.44503 -0.43363 -0.39899 Alpha occ. eigenvalues -- -0.36424 -0.25519 Alpha virt. eigenvalues -- -0.02186 0.10702 0.13067 0.15182 0.15479 Alpha virt. eigenvalues -- 0.25500 0.27994 0.52510 0.53681 0.58579 Alpha virt. eigenvalues -- 0.59680 0.66749 0.70583 0.74927 0.84387 Alpha virt. eigenvalues -- 0.84621 0.87647 0.92022 0.93346 0.99038 Alpha virt. eigenvalues -- 1.07979 1.24969 1.39890 1.47533 1.53034 Alpha virt. eigenvalues -- 1.69158 1.79965 1.80851 1.84587 2.05819 Alpha virt. eigenvalues -- 2.06034 2.14774 2.29386 2.35504 2.53547 Alpha virt. eigenvalues -- 2.58034 2.84823 2.94033 3.80818 4.06706 Alpha virt. eigenvalues -- 4.33094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.571913 0.337801 0.587826 0.301034 -0.021327 -0.018768 2 H 0.337801 0.728520 -0.060435 -0.122639 0.006142 0.004296 3 O 0.587826 -0.060435 7.916579 -0.078217 0.005973 0.001375 4 C 0.301034 -0.122639 -0.078217 5.376220 0.347340 0.348752 5 H -0.021327 0.006142 0.005973 0.347340 0.520700 -0.019855 6 H -0.018768 0.004296 0.001375 0.348752 -0.019855 0.529616 7 H -0.019339 0.004426 0.001483 0.344703 -0.021235 -0.026512 7 1 C -0.019339 2 H 0.004426 3 O 0.001483 4 C 0.344703 5 H -0.021235 6 H -0.026512 7 H 0.550808 Mulliken atomic charges: 1 1 C 0.260861 2 H 0.101890 3 O -0.374584 4 C -0.517193 5 H 0.182263 6 H 0.181096 7 H 0.165667 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.362751 2 H 0.000000 3 O -0.374584 4 C 0.011832 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.753215 2 H -0.102905 3 O -0.595819 4 C -0.106981 5 H 0.012889 6 H 0.025923 7 H 0.013679 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.650310 2 H 0.000000 3 O -0.595819 4 C -0.054491 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 167.5238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4213 Y= 1.0590 Z= -0.0831 Tot= 2.6440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5086 YY= -17.7980 ZZ= -17.6016 XY= -0.8241 XZ= -0.0685 YZ= -0.0118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8725 YY= 0.8381 ZZ= 1.0344 XY= -0.8241 XZ= -0.0685 YZ= -0.0118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4001 YYY= -1.2252 ZZZ= -0.1442 XYY= -1.0429 XXY= 0.7481 XXZ= -0.1959 XZZ= -0.8536 YZZ= 0.0291 YYZ= -0.0435 XYZ= -0.0173 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.7691 YYYY= -41.0253 ZZZZ= -22.0832 XXXY= 2.0421 XXXZ= -0.3129 YYYX= -0.3849 YYYZ= -0.0163 ZZZX= -0.1725 ZZZY= -0.0263 XXYY= -31.0396 XXZZ= -25.4081 YYZZ= -11.1790 XXYZ= -0.0344 YYXZ= -0.0322 ZZXY= 1.2347 N-N= 6.948405889704D+01 E-N=-4.981288049812D+02 KE= 1.524175129924D+02 Exact polarizability: 28.889 1.802 25.132 0.055 0.026 17.307 Approx polarizability: 41.915 7.734 34.801 0.067 0.042 23.255 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000939394 -0.000034411 -0.000279352 2 1 0.000204152 -0.000222679 -0.000079894 3 8 0.000295848 0.000246243 0.000563685 4 6 0.000268737 0.000038037 -0.000145622 5 1 0.000081157 0.000030850 -0.000143965 6 1 -0.000042765 -0.000169037 -0.000005228 7 1 0.000132265 0.000110999 0.000090377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939394 RMS 0.000285922 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4840589301 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 69.4840589633 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= 1614647. SCF Done: E(RB+HF-LYP) = -153.830151237 A.U. after 9 cycles Convg = 0.3591D-08 -V/T = 2.0093 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= 1454902. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 23.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15055 -10.28172 -10.19823 -1.04615 -0.75402 Alpha occ. eigenvalues -- -0.58127 -0.47725 -0.44503 -0.43363 -0.39899 Alpha occ. eigenvalues -- -0.36424 -0.25519 Alpha virt. eigenvalues -- -0.02186 0.10702 0.13067 0.15182 0.15479 Alpha virt. eigenvalues -- 0.25500 0.27994 0.52510 0.53681 0.58579 Alpha virt. eigenvalues -- 0.59680 0.66749 0.70583 0.74927 0.84387 Alpha virt. eigenvalues -- 0.84621 0.87647 0.92022 0.93346 0.99038 Alpha virt. eigenvalues -- 1.07979 1.24969 1.39890 1.47533 1.53034 Alpha virt. eigenvalues -- 1.69158 1.79965 1.80851 1.84587 2.05819 Alpha virt. eigenvalues -- 2.06034 2.14774 2.29386 2.35504 2.53547 Alpha virt. eigenvalues -- 2.58034 2.84823 2.94033 3.80818 4.06706 Alpha virt. eigenvalues -- 4.33094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.571914 0.337801 0.587825 0.301034 -0.021327 -0.019339 2 H 0.337801 0.728519 -0.060435 -0.122639 0.006142 0.004426 3 O 0.587825 -0.060435 7.916579 -0.078217 0.005973 0.001483 4 C 0.301034 -0.122639 -0.078217 5.376220 0.347340 0.344702 5 H -0.021327 0.006142 0.005973 0.347340 0.520700 -0.021235 6 H -0.019339 0.004426 0.001483 0.344702 -0.021235 0.550808 7 H -0.018768 0.004296 0.001375 0.348753 -0.019855 -0.026512 7 1 C -0.018768 2 H 0.004296 3 O 0.001375 4 C 0.348753 5 H -0.019855 6 H -0.026512 7 H 0.529616 Mulliken atomic charges: 1 1 C 0.260861 2 H 0.101890 3 O -0.374583 4 C -0.517193 5 H 0.182263 6 H 0.165666 7 H 0.181096 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.362751 2 H 0.000000 3 O -0.374583 4 C 0.011832 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.753215 2 H -0.102905 3 O -0.595819 4 C -0.106981 5 H 0.012889 6 H 0.013679 7 H 0.025923 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.650310 2 H 0.000000 3 O -0.595819 4 C -0.054491 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 167.5238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4213 Y= 1.0590 Z= 0.0831 Tot= 2.6440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5086 YY= -17.7980 ZZ= -17.6016 XY= -0.8241 XZ= 0.0685 YZ= 0.0118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8725 YY= 0.8381 ZZ= 1.0344 XY= -0.8241 XZ= 0.0685 YZ= 0.0118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4001 YYY= -1.2252 ZZZ= 0.1442 XYY= -1.0429 XXY= 0.7481 XXZ= 0.1959 XZZ= -0.8536 YZZ= 0.0291 YYZ= 0.0435 XYZ= 0.0173 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.7691 YYYY= -41.0253 ZZZZ= -22.0832 XXXY= 2.0421 XXXZ= 0.3129 YYYX= -0.3849 YYYZ= 0.0163 ZZZX= 0.1725 ZZZY= 0.0263 XXYY= -31.0396 XXZZ= -25.4081 YYZZ= -11.1790 XXYZ= 0.0344 YYXZ= 0.0322 ZZXY= 1.2347 N-N= 6.948405896325D+01 E-N=-4.981288052409D+02 KE= 1.524175130236D+02 Exact polarizability: 28.889 1.802 25.132 -0.055 -0.026 17.307 Approx polarizability: 41.915 7.734 34.801 -0.067 -0.042 23.255 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000939383 -0.000034397 0.000283053 2 1 0.000204151 -0.000222683 0.000078627 3 8 0.000295839 0.000246235 -0.000564897 4 6 0.000268734 0.000038035 0.000145251 5 1 0.000081157 0.000030849 0.000143802 6 1 0.000132716 0.000110994 -0.000090720 7 1 -0.000043213 -0.000169033 0.000004884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939383 RMS 0.000286195 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 4.0130614948D-05 Isotropic polarizability= 23.78 Bohr**3. 1 2 3 1 0.288893D+02 2 0.180194D+01 0.251333D+02 3 -0.978956D-05 0.256733D-04 0.173068D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.9043510974D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 6 D= 2.9218808693D-04 Max difference in off-diagonal hyperpolarizabilities= 1.9169677288D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.128119D+02 K= 2 block: 1 2 1 0.109734D+02 2 0.711044D+01 0.319656D+02 K= 3 block: 1 2 3 1 -0.343944D-03 2 -0.357471D-05 0.318591D-03 3 0.290318D+02 0.137435D+02 0.226942D-04 Full mass-weighted force constant matrix: Low frequencies --- -17.2455 0.0012 0.0014 0.0017 7.2555 29.1588 Low frequencies --- 155.9537 507.6854 780.1107 Diagonal vibrational polarizability: 2.8174028 1.6553526 0.5051637 Diagonal vibrational hyperpolarizability: 18.0191832 -5.4673830 0.0000477 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 -- 155.9443 507.6839 780.1101 Red. masses -- 1.2400 2.5474 1.1254 Frc consts -- 0.0178 0.3868 0.4035 IR Inten -- 0.2779 12.9504 0.6700 Raman Activ -- 1.1233 1.1426 7.8764 Depolar (P) -- 0.7500 0.4961 0.7500 Depolar (U) -- 0.8571 0.6632 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 -0.02 0.21 0.00 0.00 0.00 -0.07 2 1 0.00 0.00 0.32 -0.23 0.18 0.00 0.00 0.00 0.63 3 8 0.00 0.00 -0.08 0.20 -0.11 0.00 0.00 0.00 0.03 4 6 0.00 0.00 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 0.43 -0.75 -0.02 0.00 0.00 0.00 0.26 6 1 -0.28 -0.39 -0.34 0.01 -0.33 -0.02 0.45 -0.20 0.14 7 1 0.28 0.39 -0.34 0.01 -0.33 0.02 -0.45 0.20 0.14 4 5 6 A A A Frequencies -- 894.8169 1137.8106 1145.2092 Red. masses -- 2.1648 2.0771 1.7614 Frc consts -- 1.0212 1.5843 1.3611 IR Inten -- 8.0417 24.5457 1.4826 Raman Activ -- 5.7845 3.4561 0.9297 Depolar (P) -- 0.3904 0.4828 0.7500 Depolar (U) -- 0.5616 0.6512 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.09 0.00 -0.13 0.19 0.00 0.00 0.00 0.22 2 1 0.40 -0.06 0.00 -0.10 0.21 0.00 0.00 0.00 -0.69 3 8 0.10 0.03 0.00 0.05 -0.03 0.00 0.00 0.00 -0.05 4 6 -0.25 -0.01 0.00 0.02 -0.19 0.00 0.00 0.00 -0.14 5 1 0.24 -0.01 0.00 0.81 -0.20 0.00 0.00 0.00 0.29 6 1 -0.44 0.38 0.05 -0.06 0.24 0.11 0.42 -0.07 0.11 7 1 -0.44 0.38 -0.05 -0.06 0.24 -0.11 -0.42 0.07 0.11 7 8 9 A A A Frequencies -- 1402.5071 1446.5087 1490.0880 Red. masses -- 1.2555 1.2097 1.0541 Frc consts -- 1.4550 1.4913 1.3789 IR Inten -- 18.5336 12.4337 17.1604 Raman Activ -- 6.4438 8.8885 23.2516 Depolar (P) -- 0.7389 0.6429 0.6920 Depolar (U) -- 0.8499 0.7827 0.8180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.05 0.06 0.00 -0.01 -0.01 0.00 2 1 -0.27 -0.01 0.00 0.94 0.16 0.00 -0.09 -0.01 0.00 3 8 0.01 0.01 0.00 -0.04 -0.07 0.00 0.02 0.02 0.00 4 6 0.13 -0.07 0.00 0.05 0.02 0.00 0.00 0.05 0.00 5 1 -0.46 -0.05 0.00 -0.14 0.02 0.00 0.44 0.03 0.00 6 1 -0.47 0.27 -0.22 -0.11 -0.02 -0.12 -0.29 -0.42 -0.36 7 1 -0.47 0.27 0.22 -0.11 -0.02 0.12 -0.29 -0.42 0.36 10 11 12 A A A Frequencies -- 1499.3384 1841.7143 2894.6134 Red. masses -- 1.0475 9.0087 1.0837 Frc consts -- 1.3874 18.0035 5.3497 IR Inten -- 9.3248 156.1673 138.3306 Raman Activ -- 15.2517 6.8512 125.5413 Depolar (P) -- 0.7500 0.5389 0.3471 Depolar (U) -- 0.8571 0.7004 0.5153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.58 0.33 0.00 0.01 -0.08 0.00 2 1 0.00 0.00 0.08 -0.40 0.21 0.00 -0.09 0.99 0.00 3 8 0.00 0.00 0.00 -0.37 -0.25 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.05 -0.05 -0.02 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.73 0.26 0.00 0.00 0.00 -0.01 0.00 6 1 -0.15 0.45 0.06 -0.17 -0.02 -0.09 -0.01 -0.02 0.04 7 1 0.15 -0.45 0.06 -0.17 -0.02 0.09 -0.01 -0.02 -0.04 13 14 15 A A A Frequencies -- 3044.1753 3100.4571 3164.4801 Red. masses -- 1.0377 1.0991 1.1023 Frc consts -- 5.6658 6.2250 6.5038 IR Inten -- 2.5700 9.2852 10.3602 Raman Activ -- 122.1084 71.0640 51.9835 Depolar (P) -- 0.0159 0.7500 0.7008 Depolar (U) -- 0.0313 0.8571 0.8240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.00 0.00 0.09 0.02 0.09 0.00 5 1 0.01 0.39 0.00 0.00 0.00 0.02 -0.02 -0.92 0.00 6 1 -0.31 -0.21 0.53 0.36 0.24 -0.56 -0.13 -0.08 0.22 7 1 -0.31 -0.21 -0.53 -0.36 -0.24 -0.56 -0.13 -0.08 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 31.76095 178.96935 199.56401 X 0.99967 -0.02576 0.00000 Y 0.02576 0.99967 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.72705 0.48396 0.43402 Rotational constants (GHZ): 56.82265 10.08408 9.04342 Zero-point vibrational energy 146575.2 (Joules/Mol) 35.03231 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.37 730.44 1122.40 1287.44 1637.05 (Kelvin) 1647.70 2017.89 2081.20 2143.90 2157.21 2649.81 4164.70 4379.88 4460.86 4552.98 Zero-point correction= 0.055828 (Hartree/Particle) Thermal correction to Energy= 0.059718 Thermal correction to Enthalpy= 0.060662 Thermal correction to Gibbs Free Energy= 0.030873 Sum of electronic and zero-point Energies= -153.774293 Sum of electronic and thermal Energies= -153.770402 Sum of electronic and thermal Enthalpies= -153.769458 Sum of electronic and thermal Free Energies= -153.799247 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.474 11.145 62.697 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.655 Vibrational 35.696 5.183 3.769 Vibration 1 0.620 1.896 2.598 Vibration 2 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.630139D-14 -14.200563 -32.698005 Total V=0 0.300794D+12 11.478269 26.429691 Vib (Bot) 0.455188D-25 -25.341809 -58.351672 Vib (Bot) 1 0.129799D+01 0.113273 0.260820 Vib (Bot) 2 0.321517D+00 -0.492796 -1.134705 Vib (V=0) 0.217282D+01 0.337023 0.776025 Vib (V=0) 1 0.189097D+01 0.276684 0.637088 Vib (V=0) 2 0.109445D+01 0.039197 0.090254 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060022 16.256302 Rotational 0.120566D+05 4.081224 9.397365 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000938962 0.000001853 0.000029676 2 1 -0.000187932 -0.000000634 -0.000237088 3 8 -0.000312607 -0.000000607 0.000225796 4 6 -0.000276132 -0.000000186 0.000023818 5 1 -0.000082444 -0.000000082 0.000025549 6 1 -0.000040148 -0.000038844 -0.000033894 7 1 -0.000039700 0.000038501 -0.000033857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938962 RMS 0.000240586 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000939( 1) 0.000002( 8) 0.000030( 15) 2 H -0.000188( 2) -0.000001( 9) -0.000237( 16) 3 O -0.000313( 3) -0.000001( 10) 0.000226( 17) 4 C -0.000276( 4) 0.000000( 11) 0.000024( 18) 5 H -0.000082( 5) 0.000000( 12) 0.000026( 19) 6 H -0.000040( 6) -0.000039( 13) -0.000034( 20) 7 H -0.000040( 7) 0.000039( 14) -0.000034( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000938962 RMS 0.000240586 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 --- 0.00159 0.02637 0.03411 0.06689 0.09426 Eigenvalues --- 0.10431 0.14291 0.17727 0.24892 0.27864 Eigenvalues --- 0.53757 0.71433 0.73710 0.86496 1.73254 Angle between quadratic step and forces= 67.33 degrees. Linear search not attempted -- first point. TrRot= 0.000592 0.000001 0.000199 0.000000 -0.000099 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.38722 0.00094 0.00000 0.00140 0.00192 0.38914 Y1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Z1 0.78519 0.00003 0.00000 -0.00067 -0.00043 0.78476 X2 0.37102 -0.00019 0.00000 -0.00244 -0.00213 0.36888 Y2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Z2 2.89138 -0.00024 0.00000 -0.00133 -0.00110 2.89028 X3 2.36919 -0.00031 0.00000 0.00160 0.00222 2.37141 Y3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.35846 0.00023 0.00000 0.00096 0.00139 -0.35707 X4 -2.18669 -0.00028 0.00000 -0.00061 0.00003 -2.18666 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.43545 0.00002 0.00000 -0.00010 -0.00012 -0.43557 X5 -2.00918 -0.00008 0.00000 -0.00368 -0.00284 -2.01203 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -2.49207 0.00003 0.00000 -0.00033 -0.00033 -2.49240 X6 -3.25928 -0.00004 0.00000 -0.00017 0.00041 -3.25887 Y6 -1.66431 -0.00004 0.00000 -0.00021 -0.00021 -1.66452 Z6 0.18497 -0.00003 0.00000 0.00042 0.00029 0.18526 X7 -3.25928 -0.00004 0.00000 -0.00017 0.00040 -3.25888 Y7 1.66430 0.00004 0.00000 0.00021 0.00021 1.66451 Z7 0.18498 -0.00003 0.00000 0.00041 0.00029 0.18526 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.002843 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-1.123143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4O1|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acetaldehyde(CH3CHO)||0,1|C,0.204 9100889,-0.0000033054,0.4155037093|H,0.1963327869,0.0000050314,1.53005 03957|O,1.2537205412,0.0000031776,-0.1896898759|C,-1.1571452425,-0.000 002428,-0.2304292036|H,-1.063214402,-0.0000008527,-1.3187469256|H,-1.7 24735956,-0.8807126881,0.0978834393|H,-1.7247358368,0.8807082175,0.097 8850635||Version=x86-Win32-G03RevB.04|State=1-A|HF=-153.8301203|RMSD=4 .760e-009|RMSF=2.406e-004|Dipole=-0.9795507,-0.0000028,0.3487359|Dipol eDeriv=1.1945521,-0.0000006,-0.0693962,0.0000006,0.1487881,0.0000022,0 .0504067,0.0000027,0.9163346,-0.0341567,0.0000003,-0.0155456,0.,0.0419 47,-0.0000036,-0.0449697,-0.0000006,-0.3165713,-0.9215522,0.000001,0.1 581621,-0.0000027,-0.2986041,0.000001,0.1867817,-0.0000011,-0.5672894, -0.3563252,0.,-0.1167053,0.0000026,0.0769977,0.0000004,-0.1624209,-0.0 000006,-0.0415397,0.0456424,-0.0000002,0.0272129,0.0000002,0.07613,0.0 000004,-0.0177131,-0.0000001,-0.0831861,0.03592,-0.0515235,0.0081361,- 0.0792728,-0.0226296,0.0451553,-0.006042,0.0706613,0.0461262,0.0359196 ,0.051523,0.0081359,0.0792721,-0.0226291,-0.0451557,-0.0060428,-0.0706 615,0.0461257|Polar=29.1231829,0.0000376,17.3067738,-1.521104,0.000013 3,24.8994259|PolarDeriv=-4.846708,-0.0000461,0.2907654,2.7827301,0.000 021,3.6313623,-0.0000099,-1.1908636,-0.0000928,-0.0000121,1.1032607,-0 .0000446,1.4573449,0.0000049,1.1026604,-2.0581565,-0.0000707,-8.116234 5,0.1653237,0.0000138,-0.0452817,2.2348898,0.0000007,-0.4510978,-0.000 002,0.3407453,0.0000397,0.0000117,2.2781576,0.0000524,0.5005831,-0.000 0009,0.3474324,1.2662811,0.0000463,11.2491896,11.0725269,0.0000356,0.1 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ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 07:08:00 2010.