Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4500. 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-Jan-2011 ********************************************* %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; ------------------------ Methyl formate (HCOOCH3) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.93069 0.00017 -0.09858 O 0.96452 -0.00175 1.10726 H 1.8141 0.00097 -0.75554 O -0.17658 0.00121 -0.85677 C -1.41913 0.00033 -0.12865 H -1.49375 -0.89203 0.49827 H -1.49168 0.8887 0.50413 H -2.2016 0.00365 -0.88742 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 0.930689 0.000170 -0.098578 2 8 0 0.964523 -0.001752 1.107263 3 1 0 1.814098 0.000970 -0.755539 4 8 0 -0.176577 0.001213 -0.856769 5 6 0 -1.419126 0.000333 -0.128654 6 1 0 -1.493754 -0.892034 0.498275 7 1 0 -1.491682 0.888700 0.504128 8 1 0 -2.201603 0.003650 -0.887424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206317 0.000000 3 H 1.100914 2.047392 0.000000 4 O 1.341973 2.271462 1.993248 0.000000 5 C 2.350007 2.685010 3.293437 1.440167 0.000000 6 H 2.651450 2.684511 3.648478 2.090213 1.093128 7 H 2.649645 2.681346 3.647329 2.090257 1.093103 8 H 3.230099 3.742079 4.017867 2.025259 1.089960 6 7 8 6 H 0.000000 7 H 1.780745 0.000000 8 H 1.795400 1.795472 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 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 -0.828377 0.435534 -0.000092 2 8 0 -1.305433 -0.672445 0.000036 3 1 0 -1.406473 1.372452 0.000020 4 8 0 0.480695 0.730867 0.000072 5 6 0 1.366213 -0.404888 -0.000038 6 1 0 1.203328 -1.016223 0.891402 7 1 0 1.200337 -1.018486 -0.889339 8 1 0 2.373702 0.011011 -0.002171 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0503792 6.8319734 5.2653400 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.565406434072 0.823039657302 -0.000173343739 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 -1.565406434072 0.823039657302 -0.000173343739 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 -1.565406434072 0.823039657302 -0.000173343739 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.565406434072 0.823039657302 -0.000173343739 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -2.466911241646 -1.270737603793 0.000068730904 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -2.466911241646 -1.270737603793 0.000068730904 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -2.466911241646 -1.270737603793 0.000068730904 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -2.466911241646 -1.270737603793 0.000068730904 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.657849323345 2.593558595922 0.000038054817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.657849323345 2.593558595922 0.000038054817 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 11 S 6 bf 33 - 33 0.908381960106 1.381137885934 0.000136426412 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 O4 Shell 12 SP 3 bf 34 - 37 0.908381960106 1.381137885934 0.000136426412 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 O4 Shell 13 SP 1 bf 38 - 41 0.908381960106 1.381137885934 0.000136426412 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 14 D 1 bf 42 - 47 0.908381960106 1.381137885934 0.000136426412 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 2.581767796245 -0.765127281170 -0.000072394171 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 C5 Shell 16 SP 3 bf 49 - 52 2.581767796245 -0.765127281170 -0.000072394171 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 C5 Shell 17 SP 1 bf 53 - 56 2.581767796245 -0.765127281170 -0.000072394171 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 2.581767796245 -0.765127281170 -0.000072394171 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.273959864496 -1.920383771622 1.684505346741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.273959864496 -1.920383771622 1.684505346741 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.268308085278 -1.924659745961 -1.680607906681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.268308085278 -1.924659745961 -1.680607906681 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.485647452859 0.020808407741 -0.004102325949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 4.485647452859 0.020808407741 -0.004102325949 0.1612777588D+00 0.1000000000D+01 There are 68 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9749320727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3442560. 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) = -229.063004288 A.U. after 14 cycles Convg = 0.4894D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3184222. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 136 with in-core refinement. Isotropic polarizability for W= 0.000000 26.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20322 -19.14634 -10.31828 -10.24704 -1.10871 Alpha occ. eigenvalues -- -1.02321 -0.74093 -0.59927 -0.53141 -0.48521 Alpha occ. eigenvalues -- -0.47266 -0.42625 -0.39852 -0.36491 -0.30995 Alpha occ. eigenvalues -- -0.28366 Alpha virt. eigenvalues -- 0.00550 0.10564 0.11578 0.14258 0.16181 Alpha virt. eigenvalues -- 0.16675 0.27751 0.29307 0.50390 0.50782 Alpha virt. eigenvalues -- 0.53446 0.56389 0.59788 0.69405 0.76143 Alpha virt. eigenvalues -- 0.82271 0.83614 0.83906 0.86547 0.92550 Alpha virt. eigenvalues -- 0.94921 0.96040 1.04742 1.08042 1.14095 Alpha virt. eigenvalues -- 1.22616 1.38375 1.43583 1.44226 1.55388 Alpha virt. eigenvalues -- 1.60493 1.66361 1.78994 1.83373 1.86988 Alpha virt. eigenvalues -- 1.99955 2.01689 2.09387 2.17022 2.26999 Alpha virt. eigenvalues -- 2.28882 2.35948 2.47170 2.61887 2.67116 Alpha virt. eigenvalues -- 2.87530 2.91878 3.03530 3.81330 3.93738 Alpha virt. eigenvalues -- 4.15795 4.27157 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20322 -19.14634 -10.31828 -10.24704 -1.10871 1 1 C 1S 0.00002 0.00001 0.99283 -0.00001 -0.11453 2 2S 0.00040 0.00051 0.04821 -0.00028 0.22177 3 2PX 0.00035 0.00002 0.00084 -0.00003 0.06815 4 2PY 0.00010 0.00008 -0.00065 0.00008 -0.06174 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S -0.00182 -0.00306 -0.00515 0.00100 0.04926 7 3PX -0.00149 0.00062 0.00054 0.00081 -0.01684 8 3PY -0.00081 0.00250 -0.00210 -0.00169 0.02789 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00010 -0.00021 -0.00872 0.00019 0.00882 11 4YY 0.00005 -0.00080 -0.00859 0.00007 -0.00023 12 4ZZ -0.00001 -0.00002 -0.00982 -0.00011 -0.01997 13 4XY 0.00012 -0.00037 0.00049 -0.00001 0.01176 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00006 0.99277 -0.00016 0.00001 -0.09686 17 2S 0.00012 0.02580 0.00037 0.00007 0.20870 18 2PX -0.00005 0.00051 0.00007 -0.00006 0.04691 19 2PY 0.00001 0.00113 -0.00003 -0.00002 0.08158 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S -0.00065 0.01332 -0.00267 -0.00109 0.19662 22 3PX 0.00017 0.00072 -0.00119 -0.00010 0.02494 23 3PY -0.00026 0.00132 -0.00158 -0.00021 0.02875 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00796 0.00011 0.00010 -0.00207 26 4YY 0.00000 -0.00760 -0.00009 0.00002 0.00403 27 4ZZ 0.00009 -0.00810 0.00037 -0.00006 -0.00391 28 4XY -0.00004 0.00026 -0.00024 -0.00003 0.00792 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 H 1S 0.00011 0.00003 -0.00039 0.00012 0.02769 32 2S 0.00008 -0.00048 0.00240 0.00079 -0.01545 33 4 O 1S 0.99270 0.00006 -0.00001 -0.00009 -0.16558 34 2S 0.02579 -0.00010 0.00047 -0.00005 0.36480 35 2PX -0.00030 -0.00003 0.00010 -0.00004 -0.06089 36 2PY -0.00085 0.00008 -0.00009 -0.00001 -0.07983 37 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 38 3S 0.01310 0.00053 -0.00182 0.00151 0.35431 39 3PX -0.00042 0.00001 0.00126 0.00020 -0.02833 40 3PY -0.00018 -0.00058 0.00124 0.00051 -0.04763 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 42 4XX -0.00827 0.00002 -0.00058 -0.00037 0.01017 43 4YY -0.00829 -0.00008 0.00013 -0.00055 0.00259 44 4ZZ -0.00819 -0.00009 0.00047 0.00006 -0.00859 45 4XY 0.00005 -0.00010 -0.00019 0.00036 0.00146 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 C 1S 0.00001 0.00000 -0.00004 0.99291 -0.04689 49 2S 0.00018 0.00006 -0.00023 0.04927 0.08605 50 2PX -0.00019 -0.00001 -0.00006 -0.00069 -0.04770 51 2PY 0.00034 -0.00012 0.00013 0.00067 0.04937 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00172 -0.00030 0.00087 -0.01388 0.02497 54 3PX 0.00037 0.00031 -0.00092 0.00063 -0.00239 55 3PY -0.00082 0.00006 -0.00009 0.00028 -0.00291 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 57 4XX 0.00015 0.00000 0.00015 -0.00902 0.00489 58 4YY 0.00029 -0.00006 -0.00001 -0.00898 0.00552 59 4ZZ 0.00003 -0.00001 0.00003 -0.00913 -0.00521 60 4XY -0.00021 0.00006 -0.00018 -0.00009 -0.01068 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00007 0.00009 -0.00015 -0.00005 0.01561 64 2S 0.00001 0.00005 -0.00010 0.00265 0.00260 65 7 H 1S 0.00007 0.00009 -0.00015 -0.00005 0.01562 66 2S 0.00001 0.00004 -0.00010 0.00265 0.00261 67 8 H 1S 0.00012 -0.00001 0.00007 -0.00021 0.01437 68 2S 0.00012 -0.00013 0.00020 0.00223 0.00455 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.02321 -0.74093 -0.59927 -0.53141 -0.48521 1 1 C 1S -0.05944 0.08007 -0.10880 0.01393 0.00002 2 2S 0.11971 -0.17186 0.23942 -0.02518 -0.00003 3 2PX -0.15062 -0.09750 -0.04612 0.31531 0.00005 4 2PY -0.18156 -0.12471 0.18707 -0.15928 -0.00004 5 2PZ 0.00001 -0.00002 0.00000 -0.00003 0.20799 6 3S 0.04110 -0.10827 0.21487 -0.04927 -0.00006 7 3PX -0.00342 -0.00261 -0.01405 0.07957 -0.00001 8 3PY 0.01079 -0.03132 0.05854 -0.06258 0.00001 9 3PZ 0.00000 0.00000 0.00000 -0.00002 0.10237 10 4XX -0.02643 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4ZZ 0.00000 -0.00001 0.00000 -0.00013 -0.00017 60 4XY 0.00000 0.00001 -0.00009 0.00210 0.00118 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 -0.00001 0.00000 -0.00002 -0.00001 64 2S 0.00000 0.00004 -0.00004 0.00043 0.00010 65 7 H 1S 0.00000 -0.00001 0.00000 -0.00002 -0.00001 66 2S 0.00000 0.00004 -0.00004 0.00044 0.00010 67 8 H 1S 0.00000 -0.00001 0.00000 -0.00008 -0.00023 68 2S 0.00000 -0.00004 0.00014 -0.00189 -0.00315 36 37 38 39 40 36 2PY 0.69244 37 2PZ 0.00000 0.76903 38 3S 0.00000 0.00000 0.79056 39 3PX 0.00000 0.00000 0.00000 0.16970 40 3PY 0.21777 0.00000 0.00000 0.00000 0.27604 41 3PZ 0.00000 0.27101 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00332 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.01273 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.00735 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 C 1S -0.00017 0.00000 0.00059 -0.00075 -0.00246 49 2S 0.01004 0.00000 -0.00874 0.00666 0.02346 50 2PX 0.01947 0.00000 0.01033 0.00056 0.02495 51 2PY 0.02222 0.00000 -0.00012 0.01597 0.01920 52 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 53 3S 0.00882 0.00000 -0.04672 0.00157 0.01972 54 3PX 0.00696 0.00000 -0.01067 -0.00761 0.00843 55 3PY 0.00245 0.00000 -0.01385 0.00833 -0.00073 56 3PZ 0.00000 0.00359 0.00000 0.00000 0.00000 57 4XX 0.00218 0.00000 -0.00167 -0.00116 0.00454 58 4YY -0.00031 0.00000 0.00423 0.00365 -0.00073 59 4ZZ -0.00035 0.00000 -0.00045 -0.00066 -0.00216 60 4XY 0.00359 0.00000 0.00207 0.00010 0.00142 61 4XZ 0.00000 0.00075 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00153 0.00000 0.00000 0.00000 63 6 H 1S -0.00014 -0.00009 0.00007 -0.00001 -0.00290 64 2S -0.00391 -0.00256 0.00460 0.00124 -0.01396 65 7 H 1S -0.00014 -0.00009 0.00007 -0.00001 -0.00292 66 2S -0.00393 -0.00255 0.00461 0.00125 -0.01403 67 8 H 1S 0.00002 0.00000 -0.00328 -0.00389 0.00069 68 2S 0.00011 0.00000 -0.01466 -0.00869 0.00092 41 42 43 44 45 41 3PZ 0.38324 42 4XX 0.00000 0.00152 43 4YY 0.00000 -0.00005 0.00253 44 4ZZ 0.00000 0.00005 -0.00001 0.00048 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00153 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 C 1S 0.00000 -0.00001 -0.00014 0.00000 -0.00012 49 2S 0.00000 0.00008 0.00229 -0.00019 0.00131 50 2PX 0.00000 -0.00093 0.00344 -0.00013 0.00013 51 2PY 0.00000 0.00138 0.00137 -0.00007 0.00059 52 2PZ -0.00459 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00011 0.00280 -0.00033 0.00043 54 3PX 0.00000 -0.00088 0.00215 0.00022 -0.00002 55 3PY 0.00000 0.00119 0.00050 0.00019 0.00003 56 3PZ 0.00538 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00006 0.00014 -0.00001 -0.00009 58 4YY 0.00000 -0.00013 0.00000 0.00000 0.00020 59 4ZZ 0.00000 -0.00002 -0.00004 0.00001 -0.00001 60 4XY 0.00000 -0.00008 0.00028 -0.00003 0.00002 61 4XZ 0.00128 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00295 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00241 -0.00001 0.00002 0.00000 0.00002 64 2S -0.01121 -0.00022 -0.00024 0.00004 0.00006 65 7 H 1S -0.00240 -0.00001 0.00002 0.00000 0.00002 66 2S -0.01117 -0.00022 -0.00024 0.00004 0.00006 67 8 H 1S 0.00000 0.00025 -0.00001 0.00000 0.00001 68 2S 0.00000 0.00136 -0.00020 0.00005 -0.00005 46 47 48 49 50 46 4XZ 0.00071 47 4YZ 0.00000 0.00108 48 5 C 1S 0.00000 0.00000 2.04983 49 2S 0.00000 0.00000 -0.01272 0.31650 50 2PX 0.00000 0.00000 0.00000 0.00000 0.37866 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00058 0.00096 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 -0.03003 0.21991 0.00000 54 3PX 0.00000 0.00000 0.00000 0.00000 0.08837 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00023 0.00056 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00138 -0.00117 0.00000 58 4YY 0.00000 0.00000 -0.00132 -0.00237 0.00000 59 4ZZ 0.00000 0.00000 -0.00151 0.00065 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ -0.00002 0.00010 0.00000 0.00000 0.00000 62 4YZ -0.00014 0.00005 0.00000 0.00000 0.00000 63 6 H 1S 0.00002 0.00003 -0.00183 0.03051 0.00280 64 2S 0.00008 0.00001 -0.00079 0.01269 0.00178 65 7 H 1S 0.00002 0.00003 -0.00183 0.03051 0.00290 66 2S 0.00008 0.00001 -0.00079 0.01268 0.00184 67 8 H 1S 0.00000 0.00000 -0.00187 0.03127 0.08491 68 2S 0.00000 0.00000 -0.00104 0.01513 0.04711 51 52 53 54 55 51 2PY 0.36141 52 2PZ 0.00000 0.44241 53 3S 0.00000 0.00000 0.25084 54 3PX 0.00000 0.00000 0.00000 0.07469 55 3PY 0.07605 0.00000 0.00000 0.00000 0.05269 56 3PZ 0.00000 0.10962 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00070 0.00000 0.00000 58 4YY 0.00000 0.00000 -0.00287 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00256 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.02974 0.06812 0.04020 0.00145 0.01722 64 2S 0.01580 0.03973 0.01912 0.00187 0.01326 65 7 H 1S 0.02998 0.06781 0.04021 0.00150 0.01736 66 2S 0.01591 0.03953 0.01910 0.00192 0.01336 67 8 H 1S 0.01682 0.00000 0.03869 0.05020 0.00932 68 2S 0.01120 0.00000 0.01965 0.04023 0.01032 56 57 58 59 60 56 3PZ 0.08588 57 4XX 0.00000 0.00216 58 4YY 0.00000 -0.00016 0.00133 59 4ZZ 0.00000 -0.00034 -0.00007 0.00151 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00231 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.04051 -0.00108 -0.00035 0.00302 0.00018 64 2S 0.03515 -0.00268 0.00013 0.00260 0.00003 65 7 H 1S 0.04034 -0.00108 -0.00033 0.00298 0.00019 66 2S 0.03498 -0.00268 0.00015 0.00257 0.00003 67 8 H 1S 0.00000 0.00566 -0.00114 -0.00089 0.00241 68 2S 0.00000 0.00524 -0.00193 -0.00249 0.00040 61 62 63 64 65 61 4XZ 0.00043 62 4YZ 0.00000 0.00219 63 6 H 1S 0.00016 0.00379 0.21427 64 2S 0.00001 0.00087 0.10136 0.13220 65 7 H 1S 0.00016 0.00380 -0.00048 -0.00735 0.21426 66 2S 0.00001 0.00088 -0.00735 -0.02154 0.10132 67 8 H 1S 0.00000 0.00000 -0.00047 -0.00660 -0.00047 68 2S 0.00000 0.00000 -0.00677 -0.01715 -0.00677 66 67 68 66 2S 0.13217 67 8 H 1S -0.00659 0.21577 68 2S -0.01712 0.10082 0.12246 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.73007 3 2PX 0.66564 4 2PY 0.77566 5 2PZ 0.50185 6 3S 0.35310 7 3PX 0.11962 8 3PY 0.10922 9 3PZ 0.28292 10 4XX 0.01453 11 4YY 0.02747 12 4ZZ -0.03023 13 4XY 0.04198 14 4XZ 0.01522 15 4YZ 0.01408 16 2 O 1S 1.99264 17 2S 0.90983 18 2PX 1.07755 19 2PY 0.95844 20 2PZ 0.83830 21 3S 1.01055 22 3PX 0.63734 23 3PY 0.43760 24 3PZ 0.55676 25 4XX -0.01061 26 4YY -0.00112 27 4ZZ -0.00835 28 4XY 0.00825 29 4XZ 0.00189 30 4YZ 0.00911 31 3 H 1S 0.53263 32 2S 0.32824 33 4 O 1S 1.99236 34 2S 0.90772 35 2PX 0.86080 36 2PY 0.99134 37 2PZ 1.06541 38 3S 0.94299 39 3PX 0.38381 40 3PY 0.56442 41 3PZ 0.67441 42 4XX 0.01428 43 4YY -0.00141 44 4ZZ -0.01142 45 4XY 0.00900 46 4XZ 0.00464 47 4YZ 0.00327 48 5 C 1S 1.99177 49 2S 0.69085 50 2PX 0.66895 51 2PY 0.64008 52 2PZ 0.76292 53 3S 0.58461 54 3PX 0.27278 55 3PY 0.21396 56 3PZ 0.35040 57 4XX 0.00651 58 4YY 0.00185 59 4ZZ 0.00658 60 4XY 0.01575 61 4XZ 0.00297 62 4YZ 0.01600 63 6 H 1S 0.52844 64 2S 0.29655 65 7 H 1S 0.52843 66 2S 0.29649 67 8 H 1S 0.53172 68 2S 0.29876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.452403 0.548995 0.375701 0.263749 -0.023042 -0.005036 2 O 0.548995 7.977937 -0.051888 -0.074187 0.005510 0.005539 3 H 0.375701 -0.051888 0.612838 -0.083601 0.007812 0.000027 4 O 0.263749 -0.074187 -0.083601 8.189629 0.200616 -0.031024 5 C -0.023042 0.005510 0.007812 0.200616 4.907885 0.374021 6 H -0.005036 0.005539 0.000027 -0.031024 0.374021 0.549178 7 H -0.005057 0.005606 0.000031 -0.031019 0.373971 -0.036724 8 H 0.005258 0.000661 -0.000044 -0.032546 0.379202 -0.030989 7 8 1 C -0.005057 0.005258 2 O 0.005606 0.000661 3 H 0.000031 -0.000044 4 O -0.031019 -0.032546 5 C 0.373971 0.379202 6 H -0.036724 -0.030989 7 H 0.549058 -0.030946 8 H -0.030946 0.539882 Mulliken atomic charges: 1 1 C 0.387028 2 O -0.418172 3 H 0.139125 4 O -0.401617 5 C -0.225976 6 H 0.175009 7 H 0.175081 8 H 0.169523 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.526152 2 O -0.418172 3 H 0.000000 4 O -0.401617 5 C 0.293637 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.049277 2 O -0.650045 3 H -0.026654 4 O -0.795825 5 C 0.455925 6 H -0.016086 7 H -0.015881 8 H -0.000710 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.022623 2 O -0.650045 3 H 0.000000 4 O -0.795825 5 C 0.423248 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.7558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6771 Y= 0.7552 Z= -0.0004 Tot= 1.8393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7561 YY= -24.1609 ZZ= -22.6688 XY= -4.4271 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4392 YY= -0.9656 ZZ= 0.5264 XY= -4.4271 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8962 YYY= 0.8172 ZZZ= 0.0036 XYY= -1.2835 XXY= 3.7916 XXZ= -0.0022 XZZ= -0.8273 YZZ= -0.6878 YYZ= -0.0015 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.8212 YYYY= -78.8140 ZZZZ= -25.3671 XXXY= -1.4204 XXXZ= -0.0122 YYYX= -0.7795 YYYZ= 0.0042 ZZZX= 0.0054 ZZZY= -0.0024 XXYY= -46.3285 XXZZ= -38.3859 YYZZ= -16.8173 XXYZ= -0.0046 YYXZ= -0.0003 ZZXY= 0.3882 N-N= 1.219749320727D+02 E-N=-7.806727517961D+02 KE= 2.270538909904D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20322 29.02583 2 (A)--O -19.14634 29.02893 3 (A)--O -10.31828 15.88455 4 (A)--O -10.24704 15.88394 5 (A)--O -1.10871 2.50442 6 (A)--O -1.02321 2.81857 7 (A)--O -0.74093 1.66586 8 (A)--O -0.59927 1.71190 9 (A)--O -0.53141 1.52263 10 (A)--O -0.48521 1.37279 11 (A)--O -0.47266 2.35827 12 (A)--O -0.42625 1.48908 13 (A)--O -0.39852 1.51613 14 (A)--O -0.36491 2.12970 15 (A)--O -0.30995 2.27270 16 (A)--O -0.28366 2.34167 17 (A)--V 0.00550 2.13128 18 (A)--V 0.10564 1.23377 19 (A)--V 0.11578 1.60130 20 (A)--V 0.14258 1.42880 21 (A)--V 0.16181 1.09463 22 (A)--V 0.16675 1.04035 23 (A)--V 0.27751 2.09747 24 (A)--V 0.29307 2.04419 25 (A)--V 0.50390 1.84429 26 (A)--V 0.50782 2.36245 27 (A)--V 0.53446 2.05486 28 (A)--V 0.56389 1.77955 29 (A)--V 0.59788 2.34200 30 (A)--V 0.69405 3.26127 31 (A)--V 0.76143 2.23655 32 (A)--V 0.82271 2.81218 33 (A)--V 0.83614 2.58492 34 (A)--V 0.83906 2.42861 35 (A)--V 0.86547 2.61354 36 (A)--V 0.92550 2.62019 37 (A)--V 0.94921 2.58628 38 (A)--V 0.96040 3.53778 39 (A)--V 1.04742 3.38334 40 (A)--V 1.08042 2.95170 41 (A)--V 1.14095 2.54712 42 (A)--V 1.22616 2.92594 43 (A)--V 1.38375 2.59504 44 (A)--V 1.43583 2.55692 45 (A)--V 1.44226 2.76610 46 (A)--V 1.55388 2.79208 47 (A)--V 1.60493 2.85806 48 (A)--V 1.66361 2.90948 49 (A)--V 1.78994 2.99424 50 (A)--V 1.83373 2.90459 51 (A)--V 1.86988 3.51560 52 (A)--V 1.99955 3.96452 53 (A)--V 2.01689 3.51429 54 (A)--V 2.09387 3.40217 55 (A)--V 2.17022 3.64076 56 (A)--V 2.26999 3.89642 57 (A)--V 2.28882 3.55751 58 (A)--V 2.35948 3.66271 59 (A)--V 2.47170 4.14092 60 (A)--V 2.61887 4.49508 61 (A)--V 2.67116 3.93921 62 (A)--V 2.87530 4.65540 63 (A)--V 2.91878 4.95854 64 (A)--V 3.03530 4.96328 65 (A)--V 3.81330 10.41955 66 (A)--V 3.93738 10.66347 67 (A)--V 4.15795 10.27990 68 (A)--V 4.27157 10.10251 Total kinetic energy from orbitals= 2.270538909904D+02 Exact polarizability: 33.274 -0.420 27.842 0.001 -0.002 18.780 Approx polarizability: 43.546 6.186 43.661 0.002 -0.002 25.045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534128 -0.000054870 -0.000258758 2 8 -0.000168415 0.000018091 0.000297355 3 1 -0.000184782 0.000016075 -0.000028004 4 8 0.000106928 0.000024550 -0.000074742 5 6 -0.000311660 -0.000011082 0.000009080 6 1 0.000023946 0.000032201 -0.000009536 7 1 0.000019708 -0.000025271 -0.000012836 8 1 -0.000019853 0.000000306 0.000077441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534128 RMS 0.000162250 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000534( 1) -0.000055( 9) -0.000259( 17) 2 O -0.000168( 2) 0.000018( 10) 0.000297( 18) 3 H -0.000185( 3) 0.000016( 11) -0.000028( 19) 4 O 0.000107( 4) 0.000025( 12) -0.000075( 20) 5 C -0.000312( 5) -0.000011( 13) 0.000009( 21) 6 H 0.000024( 6) 0.000032( 14) -0.000010( 22) 7 H 0.000020( 7) -0.000025( 15) -0.000013( 23) 8 H -0.000020( 8) 0.000000( 16) 0.000077( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000534128 RMS 0.000162250 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9749320727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 121.9749320727 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= 3442514. SCF Done: E(RB+HF-LYP) = -229.061816801 A.U. after 9 cycles Convg = 0.9965D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20363 -19.14452 -10.31645 -10.25065 -1.10855 Alpha occ. eigenvalues -- -1.02194 -0.74302 -0.59998 -0.53134 -0.48678 Alpha occ. eigenvalues -- -0.47176 -0.42793 -0.39873 -0.36605 -0.30999 Alpha occ. eigenvalues -- -0.28164 Alpha virt. eigenvalues -- 0.00720 0.10293 0.11332 0.14044 0.16005 Alpha virt. eigenvalues -- 0.16338 0.27881 0.29476 0.50433 0.50448 Alpha virt. eigenvalues -- 0.53416 0.56150 0.59690 0.69591 0.76079 Alpha virt. eigenvalues -- 0.82304 0.83304 0.83987 0.86694 0.92281 Alpha virt. eigenvalues -- 0.94600 0.96151 1.04780 1.08243 1.13978 Alpha virt. eigenvalues -- 1.22553 1.38351 1.43594 1.44300 1.55427 Alpha virt. eigenvalues -- 1.60515 1.66312 1.79088 1.83565 1.87173 Alpha virt. eigenvalues -- 1.99722 2.01622 2.09157 2.17054 2.26765 Alpha virt. eigenvalues -- 2.28702 2.35979 2.47162 2.61889 2.67249 Alpha virt. eigenvalues -- 2.87459 2.92104 3.03649 3.81540 3.93668 Alpha virt. eigenvalues -- 4.15852 4.26955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.455967 0.549878 0.376892 0.258222 -0.022483 -0.004868 2 O 0.549878 7.971107 -0.050907 -0.074189 0.006054 0.005605 3 H 0.376892 -0.050907 0.604195 -0.083265 0.007882 0.000031 4 O 0.258222 -0.074189 -0.083265 8.197146 0.201315 -0.031166 5 C -0.022483 0.006054 0.007882 0.201315 4.905296 0.374165 6 H -0.004868 0.005605 0.000031 -0.031166 0.374165 0.549761 7 H -0.004889 0.005674 0.000035 -0.031160 0.374118 -0.036663 8 H 0.005338 0.000679 -0.000041 -0.033217 0.377577 -0.031775 7 8 1 C -0.004889 0.005338 2 O 0.005674 0.000679 3 H 0.000035 -0.000041 4 O -0.031160 -0.033217 5 C 0.374118 0.377577 6 H -0.036663 -0.031775 7 H 0.549608 -0.031726 8 H -0.031726 0.552685 Mulliken atomic charges: 1 1 C 0.385942 2 O -0.413901 3 H 0.145177 4 O -0.403687 5 C -0.223924 6 H 0.174909 7 H 0.175003 8 H 0.160480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.531119 2 O -0.413901 3 H 0.000000 4 O -0.403687 5 C 0.286468 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.046327 2 O -0.642852 3 H -0.020863 4 O -0.796614 5 C 0.456113 6 H -0.016781 7 H -0.016552 8 H -0.008778 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.025464 2 O -0.642852 3 H 0.000000 4 O -0.796614 5 C 0.414001 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.8008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5173 Y= 0.7572 Z= -0.0004 Tot= 1.6957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8413 YY= -24.1320 ZZ= -22.6731 XY= -4.4375 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3742 YY= -0.9166 ZZ= 0.5424 XY= -4.4375 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0345 YYY= 0.8786 ZZZ= 0.0035 XYY= -1.4536 XXY= 3.8292 XXZ= -0.0020 XZZ= -0.8950 YZZ= -0.6835 YYZ= -0.0016 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.9292 YYYY= -78.6810 ZZZZ= -25.3807 XXXY= -1.4371 XXXZ= -0.0113 YYYX= -0.8495 YYYZ= 0.0044 ZZZX= 0.0053 ZZZY= -0.0022 XXYY= -46.2754 XXZZ= -38.4274 YYZZ= -16.8139 XXYZ= -0.0045 YYXZ= -0.0004 ZZXY= 0.3914 N-N= 1.219749320727D+02 E-N=-7.806640539123D+02 KE= 2.270541812573D+02 Exact polarizability: 33.304 -0.396 27.831 0.001 -0.002 18.794 Approx polarizability: 43.519 6.175 43.676 0.001 -0.002 25.066 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003706707 -0.000435598 0.000054909 2 8 0.001488121 0.000482382 -0.000018620 3 1 0.000247957 -0.000232271 -0.000016031 4 8 0.002721883 -0.000040069 -0.000024425 5 6 -0.000855944 0.000436790 0.000011546 6 1 -0.000048721 -0.000125086 -0.000036911 7 1 -0.000043852 -0.000123184 0.000030633 8 1 0.000197263 0.000037036 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706707 RMS 0.001018737 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9749320727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 121.9749320727 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= 3442514. SCF Done: E(RB+HF-LYP) = -229.064310596 A.U. after 9 cycles Convg = 0.9828D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20283 -19.14817 -10.32011 -10.24344 -1.10893 Alpha occ. eigenvalues -- -1.02445 -0.73891 -0.59862 -0.53152 -0.48377 Alpha occ. eigenvalues -- -0.47365 -0.42450 -0.39828 -0.36367 -0.30986 Alpha occ. eigenvalues -- -0.28569 Alpha virt. eigenvalues -- 0.00380 0.10719 0.11861 0.14378 0.16518 Alpha virt. eigenvalues -- 0.17012 0.27608 0.29151 0.50319 0.51114 Alpha virt. eigenvalues -- 0.53476 0.56653 0.59885 0.69216 0.76203 Alpha virt. eigenvalues -- 0.82131 0.83867 0.83923 0.86467 0.92813 Alpha virt. eigenvalues -- 0.95250 0.95923 1.04711 1.07842 1.14214 Alpha virt. eigenvalues -- 1.22679 1.38393 1.43569 1.44149 1.55353 Alpha virt. eigenvalues -- 1.60473 1.66407 1.78901 1.83181 1.86801 Alpha virt. eigenvalues -- 2.00185 2.01755 2.09615 2.16991 2.27234 Alpha virt. eigenvalues -- 2.29059 2.35920 2.47176 2.61885 2.66984 Alpha virt. eigenvalues -- 2.87598 2.91655 3.03411 3.81119 3.93809 Alpha virt. eigenvalues -- 4.15730 4.27367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.449077 0.548045 0.374414 0.269209 -0.023585 -0.005200 2 O 0.548045 7.984829 -0.052891 -0.074191 0.004974 0.005475 3 H 0.374414 -0.052891 0.621620 -0.083925 0.007743 0.000023 4 O 0.269209 -0.074191 -0.083925 8.182179 0.199823 -0.030885 5 C -0.023585 0.004974 0.007743 0.199823 4.910775 0.373871 6 H -0.005200 0.005475 0.000023 -0.030885 0.373871 0.548592 7 H -0.005222 0.005541 0.000027 -0.030880 0.373818 -0.036792 8 H 0.005180 0.000643 -0.000047 -0.031885 0.380619 -0.030212 7 8 1 C -0.005222 0.005180 2 O 0.005541 0.000643 3 H 0.000027 -0.000047 4 O -0.030880 -0.031885 5 C 0.373818 0.380619 6 H -0.036792 -0.030212 7 H 0.548506 -0.030173 8 H -0.030173 0.527395 Mulliken atomic charges: 1 1 C 0.388083 2 O -0.422425 3 H 0.133037 4 O -0.399445 5 C -0.228037 6 H 0.175127 7 H 0.175177 8 H 0.178482 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.521120 2 O -0.422425 3 H 0.000000 4 O -0.399445 5 C 0.300750 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.052058 2 O -0.657224 3 H -0.032465 4 O -0.794766 5 C 0.455623 6 H -0.015361 7 H -0.015181 8 H 0.007316 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.019593 2 O -0.657224 3 H 0.000000 4 O -0.794766 5 C 0.432397 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.7125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8369 Y= 0.7532 Z= -0.0004 Tot= 1.9853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6729 YY= -24.1899 ZZ= -22.6647 XY= -4.4165 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5030 YY= -1.0141 ZZ= 0.5111 XY= -4.4165 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7531 YYY= 0.7552 ZZZ= 0.0037 XYY= -1.1129 XXY= 3.7529 XXZ= -0.0025 XZZ= -0.7594 YZZ= -0.6924 YYZ= -0.0015 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.7364 YYYY= -78.9487 ZZZZ= -25.3539 XXXY= -1.4031 XXXZ= -0.0131 YYYX= -0.7081 YYYZ= 0.0041 ZZZX= 0.0054 ZZZY= -0.0025 XXYY= -46.3842 XXZZ= -38.3457 YYZZ= -16.8210 XXYZ= -0.0048 YYXZ= -0.0002 ZZXY= 0.3850 N-N= 1.219749320727D+02 E-N=-7.806812077724D+02 KE= 2.270536076324D+02 Exact polarizability: 33.250 -0.444 27.853 0.001 -0.002 18.765 Approx polarizability: 43.589 6.196 43.648 0.002 -0.002 25.024 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002904075 0.001310741 0.000055503 2 8 -0.001412767 -0.001171844 -0.000018421 3 1 0.000102510 0.000157662 -0.000016004 4 8 -0.002858543 0.000270949 -0.000024463 5 6 0.001424007 -0.000700733 0.000010663 6 1 0.000011295 0.000160777 -0.000024462 7 1 0.000016595 0.000161720 0.000016952 8 1 -0.000187173 -0.000189272 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904075 RMS 0.001009295 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9749320727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 121.9749320727 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= 3442514. SCF Done: E(RB+HF-LYP) = -229.062492533 A.U. after 9 cycles Convg = 0.2160D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20376 -19.14642 -10.31895 -10.24579 -1.10910 Alpha occ. eigenvalues -- -1.02333 -0.74066 -0.59935 -0.53198 -0.48487 Alpha occ. eigenvalues -- -0.47226 -0.42590 -0.39790 -0.36510 -0.30990 Alpha occ. eigenvalues -- -0.28368 Alpha virt. eigenvalues -- 0.00497 0.10583 0.11637 0.14196 0.16122 Alpha virt. eigenvalues -- 0.16959 0.27738 0.29190 0.50320 0.50898 Alpha virt. eigenvalues -- 0.53417 0.56398 0.59820 0.69385 0.76089 Alpha virt. eigenvalues -- 0.82158 0.83793 0.83845 0.86709 0.92765 Alpha virt. eigenvalues -- 0.94830 0.96044 1.04725 1.08099 1.14078 Alpha virt. eigenvalues -- 1.22564 1.38357 1.43527 1.44180 1.55387 Alpha virt. eigenvalues -- 1.60510 1.66275 1.79036 1.83407 1.86966 Alpha virt. eigenvalues -- 2.00007 2.01716 2.09446 2.17004 2.27068 Alpha virt. eigenvalues -- 2.28911 2.35940 2.47158 2.61826 2.67092 Alpha virt. eigenvalues -- 2.87486 2.91926 3.03502 3.81364 3.93677 Alpha virt. eigenvalues -- 4.15749 4.27211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.453026 0.550882 0.373504 0.262858 -0.023190 -0.004881 2 O 0.550882 7.969595 -0.052185 -0.074422 0.005493 0.005414 3 H 0.373504 -0.052185 0.625313 -0.085316 0.007829 0.000031 4 O 0.262858 -0.074422 -0.085316 8.197943 0.199292 -0.030900 5 C -0.023190 0.005493 0.007829 0.199292 4.910204 0.375127 6 H -0.004881 0.005414 0.000031 -0.030900 0.375127 0.541720 7 H -0.004901 0.005479 0.000036 -0.030895 0.375080 -0.035650 8 H 0.005251 0.000659 -0.000050 -0.032728 0.378177 -0.030898 7 8 1 C -0.004901 0.005251 2 O 0.005479 0.000659 3 H 0.000036 -0.000050 4 O -0.030895 -0.032728 5 C 0.375080 0.378177 6 H -0.035650 -0.030898 7 H 0.541578 -0.030853 8 H -0.030853 0.544135 Mulliken atomic charges: 1 1 C 0.387451 2 O -0.410916 3 H 0.130839 4 O -0.405832 5 C -0.228012 6 H 0.180038 7 H 0.180126 8 H 0.166307 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.518290 2 O -0.410916 3 H 0.000000 4 O -0.405832 5 C 0.298458 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050209 2 O -0.642763 3 H -0.034440 4 O -0.801802 5 C 0.455218 6 H -0.011743 7 H -0.011528 8 H -0.003151 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.015769 2 O -0.642763 3 H 0.000000 4 O -0.801802 5 C 0.428796 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.7589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6792 Y= 0.6214 Z= -0.0004 Tot= 1.7905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7710 YY= -24.1704 ZZ= -22.6485 XY= -4.4012 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4257 YY= -0.9738 ZZ= 0.5481 XY= -4.4012 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8476 YYY= 0.4723 ZZZ= 0.0037 XYY= -1.1749 XXY= 3.5250 XXZ= -0.0020 XZZ= -0.7968 YZZ= -0.7742 YYZ= -0.0016 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.1052 YYYY= -78.9441 ZZZZ= -25.2934 XXXY= -1.3499 XXXZ= -0.0117 YYYX= -0.6615 YYYZ= 0.0044 ZZZX= 0.0056 ZZZY= -0.0024 XXYY= -46.3455 XXZZ= -38.3600 YYZZ= -16.7709 XXYZ= -0.0047 YYXZ= -0.0003 ZZXY= 0.3590 N-N= 1.219749320727D+02 E-N=-7.806732685774D+02 KE= 2.270541087972D+02 Exact polarizability: 33.297 -0.431 27.898 0.001 -0.002 18.733 Approx polarizability: 43.565 6.215 43.803 0.002 -0.002 24.991 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595604 -0.001642126 0.000055142 2 8 0.000144254 0.001214011 -0.000018631 3 1 0.000000990 0.000194152 -0.000015910 4 8 -0.000196861 0.001286058 -0.000024238 5 6 0.000598998 -0.000982738 0.000011390 6 1 0.000000238 0.000021203 -0.000172785 7 1 0.000006161 0.000022955 0.000165800 8 1 0.000041824 -0.000113515 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642126 RMS 0.000565622 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9749320727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 121.9749320727 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= 3442514. SCF Done: E(RB+HF-LYP) = -229.063615466 A.U. after 9 cycles Convg = 0.1968D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20268 -19.14628 -10.31761 -10.24830 -1.10834 Alpha occ. eigenvalues -- -1.02309 -0.74123 -0.59921 -0.53085 -0.48559 Alpha occ. eigenvalues -- -0.47307 -0.42660 -0.39913 -0.36471 -0.31001 Alpha occ. eigenvalues -- -0.28366 Alpha virt. eigenvalues -- 0.00603 0.10485 0.11532 0.14323 0.16279 Alpha virt. eigenvalues -- 0.16390 0.27762 0.29423 0.50458 0.50664 Alpha virt. eigenvalues -- 0.53473 0.56382 0.59757 0.69422 0.76197 Alpha virt. eigenvalues -- 0.82341 0.83384 0.84057 0.86390 0.92333 Alpha virt. eigenvalues -- 0.95012 0.96032 1.04762 1.07984 1.14111 Alpha virt. eigenvalues -- 1.22669 1.38391 1.43640 1.44271 1.55388 Alpha virt. eigenvalues -- 1.60475 1.66447 1.78951 1.83337 1.87008 Alpha virt. eigenvalues -- 1.99902 2.01662 2.09328 2.17039 2.26931 Alpha virt. eigenvalues -- 2.28852 2.35957 2.47180 2.61947 2.67139 Alpha virt. eigenvalues -- 2.87573 2.91830 3.03558 3.81295 3.93799 Alpha virt. eigenvalues -- 4.15840 4.27105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.451975 0.547057 0.377700 0.264655 -0.022888 -0.005194 2 O 0.547057 7.986284 -0.051584 -0.073952 0.005518 0.005666 3 H 0.377700 -0.051584 0.600676 -0.081919 0.007794 0.000022 4 O 0.264655 -0.073952 -0.081919 8.181358 0.201881 -0.031144 5 C -0.022888 0.005518 0.007794 0.201881 4.905784 0.372846 6 H -0.005194 0.005666 0.000022 -0.031144 0.372846 0.556738 7 H -0.005218 0.005735 0.000026 -0.031139 0.372791 -0.037815 8 H 0.005264 0.000662 -0.000038 -0.032365 0.380201 -0.031079 7 8 1 C -0.005218 0.005264 2 O 0.005735 0.000662 3 H 0.000026 -0.000038 4 O -0.031139 -0.032365 5 C 0.372791 0.380201 6 H -0.037815 -0.031079 7 H 0.556641 -0.031037 8 H -0.031037 0.535651 Mulliken atomic charges: 1 1 C 0.386648 2 O -0.425386 3 H 0.147322 4 O -0.397376 5 C -0.223927 6 H 0.169960 7 H 0.170016 8 H 0.172742 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.533971 2 O -0.425386 3 H 0.000000 4 O -0.397376 5 C 0.288791 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.048400 2 O -0.657305 3 H -0.018965 4 O -0.789799 5 C 0.456608 6 H -0.020451 7 H -0.020256 8 H 0.001767 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.029435 2 O -0.657305 3 H 0.000000 4 O -0.789799 5 C 0.417668 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.7542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6752 Y= 0.8888 Z= -0.0004 Tot= 1.8964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7416 YY= -24.1525 ZZ= -22.6894 XY= -4.4520 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4529 YY= -0.9580 ZZ= 0.5051 XY= -4.4520 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9453 YYY= 1.1606 ZZZ= 0.0036 XYY= -1.3911 XXY= 4.0571 XXZ= -0.0024 XZZ= -0.8580 YZZ= -0.6012 YYZ= -0.0014 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.5408 YYYY= -78.6909 ZZZZ= -25.4421 XXXY= -1.4872 XXXZ= -0.0127 YYYX= -0.8929 YYYZ= 0.0040 ZZZX= 0.0052 ZZZY= -0.0024 XXYY= -46.3152 XXZZ= -38.4127 YYZZ= -16.8650 XXYZ= -0.0046 YYXZ= -0.0003 ZZXY= 0.4183 N-N= 1.219749320727D+02 E-N=-7.806719437254D+02 KE= 2.270536460779D+02 Exact polarizability: 33.250 -0.409 27.788 0.001 -0.002 18.827 Approx polarizability: 43.528 6.155 43.524 0.002 -0.002 25.100 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196876 0.002508949 0.000055283 2 8 -0.000053405 -0.001909675 -0.000018407 3 1 0.000354977 -0.000252101 -0.000016127 4 8 0.000051457 -0.001049954 -0.000024657 5 6 -0.000024286 0.000735936 0.000010816 6 1 -0.000037709 0.000001854 0.000112811 7 1 -0.000033396 0.000002895 -0.000119637 8 1 -0.000060762 -0.000037903 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508949 RMS 0.000702946 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9749320727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 121.9749320727 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= 3442514. SCF Done: E(RB+HF-LYP) = -229.063038138 A.U. after 8 cycles Convg = 0.9284D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20322 -19.14634 -10.31828 -10.24704 -1.10871 Alpha occ. eigenvalues -- -1.02321 -0.74093 -0.59928 -0.53142 -0.48522 Alpha occ. eigenvalues -- -0.47266 -0.42625 -0.39852 -0.36491 -0.30996 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- 0.00549 0.10560 0.11572 0.14254 0.16160 Alpha virt. eigenvalues -- 0.16707 0.27750 0.29306 0.50387 0.50782 Alpha virt. eigenvalues -- 0.53446 0.56391 0.59788 0.69405 0.76143 Alpha virt. eigenvalues -- 0.82271 0.83611 0.83907 0.86547 0.92551 Alpha virt. eigenvalues -- 0.94921 0.96041 1.04742 1.08043 1.14095 Alpha virt. eigenvalues -- 1.22616 1.38374 1.43583 1.44226 1.55387 Alpha virt. eigenvalues -- 1.60493 1.66361 1.78994 1.83373 1.86987 Alpha virt. eigenvalues -- 1.99955 2.01689 2.09387 2.17021 2.26999 Alpha virt. eigenvalues -- 2.28882 2.35948 2.47169 2.61887 2.67116 Alpha virt. eigenvalues -- 2.87530 2.91878 3.03530 3.81330 3.93738 Alpha virt. eigenvalues -- 4.15795 4.27157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.452475 0.548960 0.375704 0.263723 -0.023042 -0.005128 2 O 0.548960 7.977959 -0.051889 -0.074182 0.005510 0.005627 3 H 0.375704 -0.051889 0.612833 -0.083602 0.007812 0.000029 4 O 0.263723 -0.074182 -0.083602 8.189646 0.200619 -0.031462 5 C -0.023042 0.005510 0.007812 0.200619 4.907991 0.372129 6 H -0.005128 0.005627 0.000029 -0.031462 0.372129 0.559628 7 H -0.004966 0.005518 0.000029 -0.030586 0.375722 -0.036723 8 H 0.005258 0.000661 -0.000044 -0.032546 0.379216 -0.031848 7 8 1 C -0.004966 0.005258 2 O 0.005518 0.000661 3 H 0.000029 -0.000044 4 O -0.030586 -0.032546 5 C 0.375722 0.379216 6 H -0.036723 -0.031848 7 H 0.538813 -0.030095 8 H -0.030095 0.539849 Mulliken atomic charges: 1 1 C 0.387017 2 O -0.418163 3 H 0.139129 4 O -0.401611 5 C -0.225957 6 H 0.167748 7 H 0.182288 8 H 0.169549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.526146 2 O -0.418163 3 H 0.000000 4 O -0.401611 5 C 0.293629 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.049274 2 O -0.650046 3 H -0.026649 4 O -0.795822 5 C 0.455938 6 H -0.022068 7 H -0.009956 8 H -0.000671 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.022625 2 O -0.650046 3 H 0.000000 4 O -0.795822 5 C 0.423242 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.7561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6771 Y= 0.7554 Z= -0.0906 Tot= 1.8416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7559 YY= -24.1610 ZZ= -22.6693 XY= -4.4269 XZ= -0.0386 YZ= 0.0370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4395 YY= -0.9656 ZZ= 0.5261 XY= -4.4269 XZ= -0.0386 YZ= 0.0370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8966 YYY= 0.8176 ZZZ= -0.1486 XYY= -1.2838 XXY= 3.7920 XXZ= -0.1585 XZZ= -0.8278 YZZ= -0.6874 YYZ= -0.1009 XYZ= 0.0485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.8190 YYYY= -78.8146 ZZZZ= -25.3690 XXXY= -1.4196 XXXZ= -0.1373 YYYX= -0.7789 YYYZ= 0.0968 ZZZX= -0.1037 ZZZY= 0.0938 XXYY= -46.3289 XXZZ= -38.3868 YYZZ= -16.8180 XXYZ= 0.0721 YYXZ= -0.0624 ZZXY= 0.3889 N-N= 1.219749320727D+02 E-N=-7.806726589666D+02 KE= 2.270538718303D+02 Exact polarizability: 33.273 -0.419 27.841 0.015 -0.048 18.780 Approx polarizability: 43.546 6.186 43.661 0.016 -0.052 25.046 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401810 0.000437858 -0.000512408 2 8 0.000046739 -0.000339137 0.000654484 3 1 0.000181622 -0.000041360 -0.000160706 4 8 -0.000070115 0.000107484 0.000528768 5 6 0.000287207 -0.000115465 -0.000574174 6 1 -0.000114478 -0.000090577 0.000088478 7 1 0.000081099 0.000121029 0.000126447 8 1 -0.000010265 -0.000079834 -0.000150888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654484 RMS 0.000291473 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9749320727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 121.9749320727 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= 3442514. SCF Done: E(RB+HF-LYP) = -229.063037500 A.U. after 8 cycles Convg = 0.9277D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 3183406. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 26.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20322 -19.14634 -10.31828 -10.24704 -1.10871 Alpha occ. eigenvalues -- -1.02321 -0.74093 -0.59928 -0.53142 -0.48522 Alpha occ. eigenvalues -- -0.47266 -0.42625 -0.39852 -0.36492 -0.30995 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- 0.00550 0.10561 0.11573 0.14254 0.16161 Alpha virt. eigenvalues -- 0.16706 0.27750 0.29306 0.50385 0.50783 Alpha virt. eigenvalues -- 0.53446 0.56390 0.59789 0.69405 0.76142 Alpha virt. eigenvalues -- 0.82271 0.83612 0.83906 0.86547 0.92552 Alpha virt. eigenvalues -- 0.94920 0.96041 1.04742 1.08043 1.14095 Alpha virt. eigenvalues -- 1.22616 1.38374 1.43583 1.44226 1.55387 Alpha virt. eigenvalues -- 1.60493 1.66361 1.78994 1.83373 1.86987 Alpha virt. eigenvalues -- 1.99955 2.01689 2.09387 2.17021 2.26999 Alpha virt. eigenvalues -- 2.28882 2.35948 2.47169 2.61887 2.67116 Alpha virt. eigenvalues -- 2.87530 2.91878 3.03530 3.81330 3.93738 Alpha virt. eigenvalues -- 4.15795 4.27157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.452483 0.548958 0.375703 0.263724 -0.023042 -0.004944 2 O 0.548958 7.977958 -0.051889 -0.074182 0.005509 0.005451 3 H 0.375703 -0.051889 0.612831 -0.083602 0.007812 0.000025 4 O 0.263724 -0.074182 -0.083602 8.189642 0.200620 -0.030590 5 C -0.023042 0.005509 0.007812 0.200620 4.907992 0.375776 6 H -0.004944 0.005451 0.000025 -0.030590 0.375776 0.538906 7 H -0.005149 0.005695 0.000033 -0.031456 0.372082 -0.036719 8 H 0.005258 0.000661 -0.000044 -0.032548 0.379207 -0.030140 7 8 1 C -0.005149 0.005258 2 O 0.005695 0.000661 3 H 0.000033 -0.000044 4 O -0.031456 -0.032548 5 C 0.372082 0.379207 6 H -0.036719 -0.030140 7 H 0.559481 -0.031806 8 H -0.031806 0.539900 Mulliken atomic charges: 1 1 C 0.387009 2 O -0.418160 3 H 0.139131 4 O -0.401609 5 C -0.225956 6 H 0.182235 7 H 0.167838 8 H 0.169512 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.526140 2 O -0.418160 3 H 0.000000 4 O -0.401609 5 C 0.293629 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.049267 2 O -0.650042 3 H -0.026647 4 O -0.795819 5 C 0.455928 6 H -0.010142 7 H -0.021844 8 H -0.000701 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.022620 2 O -0.650042 3 H 0.000000 4 O -0.795819 5 C 0.423241 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.7561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6771 Y= 0.7553 Z= 0.0898 Tot= 1.8415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7560 YY= -24.1611 ZZ= -22.6690 XY= -4.4270 XZ= 0.0381 YZ= -0.0368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4394 YY= -0.9657 ZZ= 0.5263 XY= -4.4270 XZ= 0.0381 YZ= -0.0368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8959 YYY= 0.8178 ZZZ= 0.1559 XYY= -1.2838 XXY= 3.7916 XXZ= 0.1540 XZZ= -0.8273 YZZ= -0.6876 YYZ= 0.0978 XYZ= -0.0524 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.8218 YYYY= -78.8151 ZZZZ= -25.3679 XXXY= -1.4204 XXXZ= 0.1129 YYYX= -0.7790 YYYZ= -0.0884 ZZZX= 0.1144 ZZZY= -0.0986 XXYY= -46.3287 XXZZ= -38.3861 YYZZ= -16.8179 XXYZ= -0.0814 YYXZ= 0.0618 ZZXY= 0.3884 N-N= 1.219749320727D+02 E-N=-7.806726644560D+02 KE= 2.270538720049D+02 Exact polarizability: 33.273 -0.419 27.842 -0.013 0.045 18.780 Approx polarizability: 43.546 6.186 43.661 -0.012 0.048 25.045 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401201 0.000438125 0.000622829 2 8 0.000046532 -0.000339456 -0.000691520 3 1 0.000181617 -0.000041302 0.000128670 4 8 -0.000070594 0.000107626 -0.000577656 5 6 0.000287445 -0.000116384 0.000596282 6 1 0.000075399 0.000119522 -0.000134601 7 1 -0.000109951 -0.000089238 -0.000094030 8 1 -0.000009247 -0.000078894 0.000150026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691520 RMS 0.000308589 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= 2.2372978235D-04 Isotropic polarizability= 26.63 Bohr**3. 1 2 3 1 0.332740D+02 2 -0.419364D+00 0.278415D+02 3 0.956890D-03 -0.167514D-02 0.187795D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.7303651624D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.3325982711D-04 Max difference in off-diagonal hyperpolarizabilities= 1.2350533183D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.142257D+02 K= 2 block: 1 2 1 0.124909D+02 2 -0.589801D+01 0.291021D+02 K= 3 block: 1 2 3 1 -0.834516D-01 2 -0.572668D-01 -0.478487D-01 3 0.752458D+01 -0.247699D+02 0.120572D+00 Full mass-weighted force constant matrix: Low frequencies --- -24.4573 -14.3463 -12.5616 0.0010 0.0012 0.0015 Low frequencies --- 126.0444 299.8713 348.2627 Diagonal vibrational polarizability: 11.0489984 2.3625210 5.9761587 Diagonal vibrational hyperpolarizability: 28.0913420 -4.0925538 -0.0138612 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 -- 125.9840 299.8707 348.2622 Red. masses -- 1.0781 3.9201 2.3800 Frc consts -- 0.0101 0.2077 0.1701 IR Inten -- 0.0660 14.4960 25.6602 Raman Activ -- 0.1191 0.9955 3.3525 Depolar (P) -- 0.7499 0.3698 0.7500 Depolar (U) -- 0.8571 0.5399 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.05 0.00 0.00 0.00 0.21 2 8 0.00 0.00 0.05 0.30 -0.07 0.00 0.00 0.00 -0.11 3 1 0.00 0.00 -0.04 -0.15 -0.06 0.00 0.00 0.00 0.83 4 8 0.00 0.00 -0.04 0.00 0.15 0.00 0.00 0.00 -0.20 5 6 0.00 0.00 -0.01 -0.31 -0.11 0.00 0.00 0.00 0.09 6 1 -0.40 -0.30 -0.29 -0.52 -0.06 -0.01 -0.15 0.17 0.18 7 1 0.40 0.30 -0.29 -0.52 -0.06 0.01 0.15 -0.17 0.18 8 1 0.00 0.00 0.57 -0.18 -0.41 0.00 0.00 0.00 0.18 4 5 6 A A A Frequencies -- 779.6704 947.9877 1037.8929 Red. masses -- 4.9920 5.1970 1.6519 Frc consts -- 1.7879 2.7517 1.0485 IR Inten -- 8.4234 21.7018 0.5261 Raman Activ -- 3.3382 11.3085 3.8504 Depolar (P) -- 0.7394 0.2768 0.7500 Depolar (U) -- 0.8502 0.4336 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.24 0.00 0.24 -0.07 0.00 0.00 0.00 0.22 2 8 0.27 0.11 0.00 0.01 0.05 0.00 0.00 0.00 -0.06 3 1 -0.15 0.25 0.00 0.52 0.09 0.00 0.00 0.00 -0.97 4 8 -0.22 -0.25 0.00 0.04 -0.29 0.00 0.00 0.00 -0.05 5 6 0.05 -0.08 0.00 -0.30 0.32 0.00 0.00 0.00 0.00 6 1 0.40 -0.14 0.02 -0.15 0.23 -0.02 0.02 -0.03 -0.01 7 1 0.40 -0.14 -0.02 -0.15 0.23 0.02 -0.02 0.03 -0.01 8 1 -0.18 0.48 0.00 -0.31 0.35 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 1185.3584 1197.3703 1246.8894 Red. masses -- 1.2727 1.9395 3.2635 Frc consts -- 1.0536 1.6383 2.9894 IR Inten -- 1.1089 84.8179 222.9448 Raman Activ -- 4.3107 2.9556 1.1016 Depolar (P) -- 0.7500 0.7484 0.0980 Depolar (U) -- 0.8571 0.8561 0.1784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.18 -0.06 0.00 -0.23 0.06 0.00 2 8 0.00 0.00 0.00 -0.03 0.02 0.00 -0.01 -0.06 0.00 3 1 0.00 0.00 -0.08 0.08 -0.12 0.00 -0.30 0.00 0.00 4 8 0.00 0.00 0.06 -0.07 0.11 0.00 0.29 0.00 0.00 5 6 0.00 0.00 -0.14 -0.08 -0.14 0.00 -0.17 0.01 0.00 6 1 -0.35 0.54 0.16 0.38 -0.08 0.11 0.49 -0.08 0.07 7 1 0.35 -0.54 0.16 0.38 -0.08 -0.11 0.49 -0.09 -0.07 8 1 0.00 0.00 0.28 -0.41 0.64 0.00 -0.31 0.38 0.00 10 11 12 A A A Frequencies -- 1417.5075 1488.4566 1514.1753 Red. masses -- 1.1470 1.1827 1.0478 Frc consts -- 1.3579 1.5438 1.4155 IR Inten -- 1.8465 3.1993 6.7962 Raman Activ -- 7.4531 4.9137 17.4036 Depolar (P) -- 0.5494 0.7344 0.7500 Depolar (U) -- 0.7092 0.8469 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 2 8 0.00 -0.07 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 3 1 0.81 0.57 0.00 0.00 0.06 0.00 0.00 0.00 -0.01 4 8 -0.01 0.04 0.00 0.04 -0.02 0.00 0.00 0.00 0.01 5 6 -0.01 -0.01 0.00 0.07 -0.07 0.00 0.00 0.00 0.06 6 1 0.07 -0.01 0.02 -0.45 0.24 0.10 -0.47 -0.02 -0.06 7 1 0.07 -0.01 -0.02 -0.46 0.24 -0.10 0.47 0.02 -0.07 8 1 0.00 -0.02 0.00 -0.22 0.62 0.00 0.00 0.00 -0.73 13 14 15 A A A Frequencies -- 1523.8976 1833.5380 3068.1468 Red. masses -- 1.0460 8.8173 1.0886 Frc consts -- 1.4312 17.4650 6.0377 IR Inten -- 9.2818 267.0379 77.5502 Raman Activ -- 12.6578 4.7719 98.1815 Depolar (P) -- 0.7476 0.2237 0.4245 Depolar (U) -- 0.8556 0.3656 0.5960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.32 0.58 0.00 0.04 -0.07 0.00 2 8 0.00 0.00 0.00 -0.18 -0.41 0.00 0.00 0.00 0.00 3 1 -0.02 -0.01 0.00 -0.51 0.14 0.00 -0.53 0.82 0.00 4 8 -0.01 -0.01 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 5 6 -0.03 -0.05 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 6 1 0.17 0.52 0.40 0.14 -0.03 -0.04 0.02 0.07 -0.11 7 1 0.16 0.52 -0.40 0.14 -0.03 0.04 0.02 0.07 0.11 8 1 0.09 -0.28 0.00 0.08 -0.20 0.00 -0.09 -0.04 0.00 16 17 18 A A A Frequencies -- 3078.5338 3153.8185 3187.6916 Red. masses -- 1.0323 1.1078 1.1072 Frc consts -- 5.7643 6.4920 6.6284 IR Inten -- 9.7848 20.9514 15.5240 Raman Activ -- 121.4572 42.8321 64.5492 Depolar (P) -- 0.0060 0.7500 0.6664 Depolar (U) -- 0.0120 0.8571 0.7998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.11 -0.16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.04 0.00 0.00 0.00 0.10 0.08 0.06 0.00 6 1 0.10 0.34 -0.51 0.12 0.39 -0.57 -0.04 -0.16 0.26 7 1 0.10 0.34 0.51 -0.12 -0.39 -0.57 -0.04 -0.16 -0.26 8 1 -0.40 -0.17 0.00 0.00 0.00 0.02 -0.82 -0.35 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 90.01033 264.16104 342.75872 X 0.99599 -0.08946 0.00000 Y 0.08946 0.99599 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.96227 0.32788 0.25270 Rotational constants (GHZ): 20.05038 6.83197 5.26534 Zero-point vibrational energy 164098.1 (Joules/Mol) 39.22038 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.26 431.45 501.07 1121.77 1363.94 (Kelvin) 1493.29 1705.46 1722.75 1793.99 2039.47 2141.55 2178.56 2192.55 2638.05 4414.37 4429.32 4537.64 4586.37 Zero-point correction= 0.062502 (Hartree/Particle) Thermal correction to Energy= 0.067036 Thermal correction to Enthalpy= 0.067980 Thermal correction to Gibbs Free Energy= 0.035670 Sum of electronic and zero-point Energies= -229.000503 Sum of electronic and thermal Energies= -228.995968 Sum of electronic and thermal Enthalpies= -228.995024 Sum of electronic and thermal Free Energies= -229.027334 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.066 13.540 68.003 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.615 Vibrational 40.288 7.578 6.192 Vibration 1 0.611 1.927 3.006 Vibration 2 0.692 1.674 1.418 Vibration 3 0.726 1.579 1.174 Q Log10(Q) Ln(Q) Total Bot 0.391726D-16 -16.407017 -37.778553 Total V=0 0.219626D+13 12.341685 28.417779 Vib (Bot) 0.663209D-28 -28.178350 -64.883048 Vib (Bot) 1 0.161979D+01 0.209458 0.482296 Vib (Bot) 2 0.634242D+00 -0.197745 -0.455325 Vib (Bot) 3 0.530369D+00 -0.275422 -0.634183 Vib (V=0) 0.371836D+01 0.570352 1.313284 Vib (V=0) 1 0.219520D+01 0.341475 0.786275 Vib (V=0) 2 0.130763D+01 0.116484 0.268215 Vib (V=0) 3 0.122890D+01 0.089515 0.206117 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182773D+08 7.261911 16.721169 Rotational 0.323163D+05 4.509421 10.383326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534128 -0.000054870 -0.000258758 2 8 -0.000168415 0.000018091 0.000297355 3 1 -0.000184782 0.000016075 -0.000028004 4 8 0.000106928 0.000024550 -0.000074742 5 6 -0.000311660 -0.000011082 0.000009080 6 1 0.000023946 0.000032201 -0.000009536 7 1 0.000019708 -0.000025271 -0.000012836 8 1 -0.000019853 0.000000306 0.000077441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534128 RMS 0.000162250 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000534( 1) -0.000055( 9) -0.000259( 17) 2 O -0.000168( 2) 0.000018( 10) 0.000297( 18) 3 H -0.000185( 3) 0.000016( 11) -0.000028( 19) 4 O 0.000107( 4) 0.000025( 12) -0.000075( 20) 5 C -0.000312( 5) -0.000011( 13) 0.000009( 21) 6 H 0.000024( 6) 0.000032( 14) -0.000010( 22) 7 H 0.000020( 7) -0.000025( 15) -0.000013( 23) 8 H -0.000020( 8) 0.000000( 16) 0.000077( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000534128 RMS 0.000162250 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 --- 0.00091 0.01238 0.01740 0.07535 0.08231 Eigenvalues --- 0.09248 0.12154 0.12736 0.15364 0.23162 Eigenvalues --- 0.26248 0.36199 0.53402 0.66405 0.78109 Eigenvalues --- 0.86157 0.92651 1.77541 Angle between quadratic step and forces= 76.81 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000222 0.000059 -1.745928 0.000462 1.745811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.75875 0.00053 0.00000 0.00082 0.00084 1.75959 Y1 0.00032 -0.00005 0.00000 -0.00024 -0.00058 -0.00026 Z1 -0.18629 -0.00026 0.00000 -0.00003 0.00017 -0.18611 X2 1.82268 -0.00017 0.00000 -0.00073 -0.00089 1.82179 Y2 -0.00331 0.00002 0.00000 -0.00141 -0.00280 -0.00611 Z2 2.09242 0.00030 0.00000 0.00031 0.00051 2.09294 X3 3.42815 -0.00018 0.00000 -0.00031 -0.00019 3.42796 Y3 0.00183 0.00002 0.00000 0.00061 0.00064 0.00247 Z3 -1.42776 -0.00003 0.00000 -0.00079 -0.00045 -1.42822 X4 -0.33368 0.00011 0.00000 0.00045 0.00059 -0.33309 Y4 0.00229 0.00002 0.00000 0.00112 0.00167 0.00396 Z4 -1.61906 -0.00007 0.00000 -0.00026 -0.00023 -1.61929 X5 -2.68176 -0.00031 0.00000 -0.00037 -0.00034 -2.68210 Y5 0.00063 -0.00001 0.00000 0.00023 0.00044 0.00107 Z5 -0.24312 0.00001 0.00000 -0.00003 -0.00019 -0.24331 X6 -2.82279 0.00002 0.00000 0.00214 0.00187 -2.82092 Y6 -1.68570 0.00003 0.00000 0.00167 0.00135 -1.68435 Z6 0.94160 -0.00001 0.00000 0.00207 0.00114 0.94274 X7 -2.81887 0.00002 0.00000 -0.00129 -0.00117 -2.82004 Y7 1.67940 -0.00003 0.00000 0.00141 0.00109 1.68049 Z7 0.95266 -0.00001 0.00000 -0.00194 -0.00134 0.95132 X8 -4.16043 -0.00002 0.00000 -0.00085 -0.00071 -4.16114 Y8 0.00690 0.00000 0.00000 -0.00282 -0.00179 0.00511 Z8 -1.67699 0.00008 0.00000 0.00067 0.00039 -1.67660 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.002802 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-5.271407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4O2|PCUSER|12-Jan-2011|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methyl formate (HCOOCH3)||0,1|C,0 .9306885712,0.0001702689,-0.0985779194|O,0.9645230882,-0.00175165,1.10 72627427|H,1.8140981309,0.0009699021,-0.7555388091|O,-0.1765772589,0.0 012134718,-0.8567688344|C,-1.419126261,0.0003329741,-0.1286539761|H,-1 .4937543757,-0.892034054,0.4982748451|H,-1.4916815646,0.8887003062,0.5 04128051|H,-2.2016026862,0.0036498141,-0.8874239801||Version=x86-Win32 -G03RevB.04|State=1-A|HF=-229.0630043|RMSD=4.894e-009|RMSF=1.622e-004| Dipole=-0.5033247,0.0009777,-0.5199398|DipoleDeriv=1.4654402,-0.000334 4,0.2514802,-0.000856,0.3003854,-0.0015327,0.6079872,-0.0015245,1.3820 057,-0.6073659,-0.0000533,0.0348589,0.0005661,-0.3561393,0.0010085,-0. 3504892,0.0008617,-0.9866312,-0.1169298,-0.0001328,0.0941012,-0.000111 7,0.0765483,0.0001151,0.1036302,0.0001787,-0.0395801,-1.4102541,0.0003 214,-0.2493364,0.0004578,-0.2927501,0.0004931,-0.2326196,0.000587,-0.6 844719,0.743031,0.0001904,-0.05019,0.0000815,0.309677,-0.0002333,-0.18 63831,-0.0001966,0.3150661,-0.0095051,0.0261602,-0.011746,-0.0249355,- 0.0592299,0.0713423,0.0738437,0.0701099,0.0204774,-0.0091992,-0.026404 1,-0.0120639,0.0243928,-0.0581199,-0.0716548,0.0738513,-0.0705107,0.01 96764,-0.0552171,0.0002527,-0.0571041,0.000405,0.0796285,0.0004618,-0. 0898204,0.0004946,-0.0265423|Polar=32.8201262,-0.0018346,18.779484,1.5 606372,-0.0154533,28.2953572|PolarDeriv=-1.5450785,-0.0020969,0.460428 9,2.6238628,0.0032044,-1.4073768,0.0000845,0.3640246,0.0059061,0.00621 69,-1.1266956,0.0008176,3.3749624,0.0058279,0.0301073,-3.5763021,0.002 9824,-1.8436096,1.3648496,-0.00515,-0.1706742,3.0476738,-0.0009941,0.6 943867,-0.0016787,1.044185,-0.0110635,-0.0045194,3.0798294,-0.005064,1 .3878159,-0.0051015,0.4078932,3.9264421,-0.0096416,8.8139421,7.7110365 ,0.0040559,0.4185023,-3.3778023,-0.0016086,1.730455,0.0036077,1.822795 9,0.0025602,-0.0021834,-1.0162523,0.0018758,-3.6023607,-0.0023055,-0.3 839718,3.5628405,0.0026941,-3.6167414,2.1115716,0.0028385,-1.0231547,- 3.2589907,-0.0011175,-0.1713831,0.0036587,0.2899158,0.001389,0.0004977 ,-1.3085043,0.0035487,-3.7444801,0.0030164,0.4731854,-0.2436492,0.0074 893,-4.8281673,-2.4697262,-0.0022275,1.0260055,1.9886081,-0.0089524,1. 3498244,-0.0055691,1.2227986,0.0374466,-0.0091126,-3.4590347,-0.024534 1,3.8624013,-0.0124617,-4.2339735,2.0159282,-0.0265142,0.5889433,-0.80 31767,-2.1869443,-0.2459449,1.1280572,0.421686,-0.4470785,-1.1575927,- 1.4143123,-5.1191856,0.4106504,2.3168105,-0.9160413,0.6436474,0.670492 4,1.8760952,-1.3848514,-2.1691098,2.5472551,-0.7838227,2.1753281,-0.23 86422,1.1401814,-0.4180661,-0.4511411,1.1478902,-1.4017151,5.0740281,- 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 12 11:21:25 2011.