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= 3964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 10-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------------------- Allyl alcohol(2-Propen-1-ol) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.20502 0.72597 0.00007 H 1.29297 0.77376 0.00007 C -0.5218 1.84207 0.00016 H -1.61058 1.82548 0.00016 H -0.05507 2.82269 0.00023 C -0.35315 -0.67595 -0.00003 H -0.99153 -0.82909 0.8864 H -0.99161 -0.82893 -0.88643 O 0.74784 -1.57948 -0.00016 H 0.3927 -2.48065 -0.00032 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 0.205020 0.725971 0.000069 2 1 0 1.292970 0.773763 0.000066 3 6 0 -0.521804 1.842067 0.000160 4 1 0 -1.610575 1.825485 0.000165 5 1 0 -0.055073 2.822692 0.000235 6 6 0 -0.353150 -0.675947 -0.000033 7 1 0 -0.991531 -0.829085 0.886399 8 1 0 -0.991611 -0.828927 -0.886433 9 8 0 0.747840 -1.579478 -0.000162 10 1 0 0.392700 -2.480654 -0.000319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088999 0.000000 3 C 1.331895 2.105867 0.000000 4 H 2.122574 3.088154 1.088898 0.000000 5 H 2.112792 2.452617 1.086031 1.847704 0.000000 6 C 1.508949 2.193484 2.523656 2.799693 3.511314 7 H 2.153025 2.928081 2.853265 2.866246 3.872689 8 H 2.153026 2.928107 2.853240 2.866195 3.872674 9 O 2.368490 2.415556 3.649516 4.141967 4.474793 10 H 3.212113 3.376644 4.418398 4.749310 5.322217 6 7 8 9 10 6 C 0.000000 7 H 1.103061 0.000000 8 H 1.103060 1.772832 0.000000 9 O 1.424270 2.091528 2.091529 0.000000 10 H 1.952757 2.330246 2.330176 0.968630 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 -0.652278 -0.378946 -0.000069 2 1 0 -0.428293 -1.444661 -0.000066 3 6 0 -1.913950 0.047820 -0.000160 4 1 0 -2.168371 1.106578 -0.000165 5 1 0 -2.747882 -0.647895 -0.000235 6 6 0 0.567023 0.510004 0.000033 7 1 0 0.556767 1.166416 -0.886399 8 1 0 0.556593 1.166455 0.886433 9 8 0 1.715747 -0.332005 0.000162 10 1 0 2.500444 0.235880 0.000319 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3700106 4.1755869 3.8122135 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.232626908148 -0.716104157828 -0.000130218020 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 -1.232626908148 -0.716104157828 -0.000130218020 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 -1.232626908148 -0.716104157828 -0.000130218020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.232626908148 -0.716104157828 -0.000130218020 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.809356641412 -2.730014318227 -0.000125502776 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 -0.809356641412 -2.730014318227 -0.000125502776 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -3.616841377195 0.090367058167 -0.000303176716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -3.616841377195 0.090367058167 -0.000303176716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -3.616841377195 0.090367058167 -0.000303176716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -3.616841377195 0.090367058167 -0.000303176716 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -4.097626967123 2.091129586679 -0.000311698436 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -4.097626967123 2.091129586679 -0.000311698436 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -5.192745091325 -1.224344285162 -0.000443794847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -5.192745091325 -1.224344285162 -0.000443794847 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 1.071517908160 0.963767879235 0.000061870185 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 1.071517908160 0.963767879235 0.000061870185 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 1.071517908160 0.963767879235 0.000061870185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 1.071517908160 0.963767879235 0.000061870185 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 1.052137506967 2.204207490823 -1.675051526777 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 1.052137506967 2.204207490823 -1.675051526777 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 1.051809242308 2.204279583501 1.675116178566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 1.051809242308 2.204279583501 1.675116178566 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 23 S 6 bf 56 - 56 3.242291218902 -0.627399010227 0.000305316421 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 O9 Shell 24 SP 3 bf 57 - 60 3.242291218902 -0.627399010227 0.000305316421 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 O9 Shell 25 SP 1 bf 61 - 64 3.242291218902 -0.627399010227 0.000305316421 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 26 D 1 bf 65 - 70 3.242291218902 -0.627399010227 0.000305316421 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 4.725154462474 0.445749346760 0.000602960212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 4.725154462474 0.445749346760 0.000602960212 0.1612777588D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9443035906 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 4192633. 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) = -193.105502341 A.U. after 13 cycles Convg = 0.8681D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3886112. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 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= 2.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 166 with in-core refinement. Isotropic polarizability for W= 0.000000 34.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14376 -10.23573 -10.18650 -10.17670 -1.01624 Alpha occ. eigenvalues -- -0.77639 -0.67060 -0.55890 -0.50898 -0.45024 Alpha occ. eigenvalues -- -0.44899 -0.40462 -0.36474 -0.32942 -0.27927 Alpha occ. eigenvalues -- -0.24546 Alpha virt. eigenvalues -- 0.01836 0.07235 0.12158 0.13512 0.15795 Alpha virt. eigenvalues -- 0.18788 0.19304 0.23199 0.28976 0.34241 Alpha virt. eigenvalues -- 0.52025 0.54245 0.55521 0.56241 0.64110 Alpha virt. eigenvalues -- 0.66961 0.71104 0.71955 0.75134 0.82730 Alpha virt. eigenvalues -- 0.83835 0.86204 0.89334 0.91702 0.94131 Alpha virt. eigenvalues -- 0.98869 0.99459 1.11770 1.17227 1.20947 Alpha virt. eigenvalues -- 1.32709 1.38028 1.47728 1.58655 1.68316 Alpha virt. eigenvalues -- 1.68349 1.74267 1.87365 1.93745 2.00205 Alpha virt. eigenvalues -- 2.01937 2.06370 2.19089 2.20607 2.25330 Alpha virt. eigenvalues -- 2.35150 2.45700 2.49345 2.56414 2.75198 Alpha virt. eigenvalues -- 2.82340 2.94051 3.74404 4.11008 4.20642 Alpha virt. eigenvalues -- 4.43172 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14376 -10.23573 -10.18650 -10.17670 -1.01624 1 1 C 1S -0.00002 0.00235 0.99175 -0.04530 -0.01695 2 2S 0.00000 -0.00018 0.04935 -0.00281 0.02860 3 2PX 0.00010 -0.00013 0.00005 0.00042 0.02208 4 2PY 0.00001 -0.00014 0.00019 -0.00017 0.00712 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00173 0.00464 -0.01505 0.00558 0.03803 7 3PX -0.00074 0.00286 -0.00017 -0.00210 0.01552 8 3PY 0.00041 0.00182 -0.00178 0.00086 0.01276 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00009 -0.00038 -0.00906 0.00012 0.00471 11 4YY -0.00007 -0.00019 -0.00935 0.00019 0.00036 12 4ZZ -0.00004 -0.00022 -0.00958 0.00030 -0.00240 13 4XY 0.00000 -0.00012 -0.00014 0.00001 0.00257 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 0.00011 -0.00015 -0.00033 -0.00003 0.00781 17 2S -0.00023 0.00022 0.00183 -0.00004 0.00554 18 3 C 1S 0.00002 -0.00003 0.04479 0.99170 -0.00287 19 2S 0.00010 -0.00013 0.00164 0.04929 0.00671 20 2PX -0.00001 -0.00008 -0.00040 0.00005 0.00424 21 2PY 0.00002 -0.00004 0.00010 0.00002 0.00029 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00134 0.00042 0.00448 -0.01367 0.00047 24 3PX -0.00068 0.00042 0.00217 -0.00123 -0.00559 25 3PY 0.00007 -0.00059 0.00019 0.00029 -0.00821 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00006 -0.00072 -0.00921 -0.00006 28 4YY 0.00002 0.00006 -0.00067 -0.00943 -0.00001 29 4ZZ 0.00004 -0.00009 -0.00058 -0.00977 -0.00008 30 4XY 0.00000 -0.00006 0.00007 -0.00010 0.00005 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 H 1S 0.00006 -0.00003 -0.00016 -0.00031 0.00202 34 2S 0.00000 0.00038 -0.00034 0.00221 0.00330 35 5 H 1S 0.00002 -0.00005 -0.00003 -0.00033 0.00010 36 2S -0.00007 0.00017 0.00034 0.00213 -0.00436 37 6 C 1S 0.00001 0.99303 -0.00261 0.00013 -0.07564 38 2S 0.00026 0.04930 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0.00000 -0.00003 -0.00080 -0.00003 -0.00081 59 2PY 0.00000 -0.00012 -0.00335 -0.00012 -0.00335 60 2PZ 0.00122 -0.00012 -0.00344 -0.00012 -0.00344 61 3S 0.00000 0.00000 0.00750 0.00000 0.00750 62 3PX 0.00000 -0.00051 -0.00219 -0.00051 -0.00220 63 3PY 0.00000 -0.00289 -0.01276 -0.00289 -0.01276 64 3PZ 0.00245 -0.00339 -0.01571 -0.00339 -0.01570 65 4XX 0.00000 -0.00001 -0.00020 -0.00001 -0.00020 66 4YY 0.00000 -0.00001 -0.00049 -0.00001 -0.00049 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00004 0.00004 0.00004 0.00004 69 4XZ -0.00008 0.00003 0.00011 0.00003 0.00011 70 4YZ 0.00004 0.00000 -0.00010 0.00000 -0.00010 71 10 H 1S 0.00000 -0.00002 -0.00086 -0.00002 -0.00086 72 2S 0.00000 -0.00038 -0.00269 -0.00038 -0.00269 56 57 58 59 60 56 9 O 1S 2.07495 57 2S -0.04116 0.50266 58 2PX 0.00000 0.00000 0.52757 59 2PY 0.00000 0.00000 0.00000 0.65172 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.84060 61 3S -0.04034 0.43756 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.13700 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.21094 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.31923 65 4XX -0.00072 0.00671 0.00000 0.00000 0.00000 66 4YY -0.00041 -0.00366 0.00000 0.00000 0.00000 67 4ZZ -0.00038 -0.00577 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S -0.00105 0.01874 0.05743 0.03263 0.00000 72 2S 0.00114 -0.01440 0.01807 0.00985 0.00000 61 62 63 64 65 61 3S 0.75139 62 3PX 0.00000 0.14213 63 3PY 0.00000 0.00000 0.27307 64 3PZ 0.00000 0.00000 0.00000 0.48405 65 4XX 0.00746 0.00000 0.00000 0.00000 0.00104 66 4YY -0.01807 0.00000 0.00000 0.00000 0.00009 67 4ZZ -0.00702 0.00000 0.00000 0.00000 -0.00007 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S -0.00045 0.05967 0.04231 0.00000 0.00355 72 2S -0.06354 0.03004 0.02098 0.00000 0.00161 66 67 68 69 70 66 4YY 0.00420 67 4ZZ -0.00002 0.00038 68 4XY 0.00000 0.00000 0.00241 69 4XZ 0.00000 0.00000 0.00000 0.00014 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 71 10 H 1S 0.00468 -0.00058 0.00608 0.00000 0.00000 72 2S 0.00375 -0.00015 0.00061 0.00000 0.00000 71 72 71 10 H 1S 0.19923 72 2S 0.06678 0.06655 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.71394 3 2PX 0.76478 4 2PY 0.73087 5 2PZ 0.55218 6 3S 0.52676 7 3PX 0.14083 8 3PY 0.22765 9 3PZ 0.41354 10 4XX 0.00210 11 4YY 0.01009 12 4ZZ -0.02472 13 4XY 0.01126 14 4XZ 0.00678 15 4YZ 0.00150 16 2 H 1S 0.52732 17 2S 0.31901 18 3 C 1S 1.99169 19 2S 0.69849 20 2PX 0.76290 21 2PY 0.72944 22 2PZ 0.57300 23 3S 0.58796 24 3PX 0.24972 25 3PY 0.27089 26 3PZ 0.46449 27 4XX 0.00739 28 4YY 0.01314 29 4ZZ -0.02600 30 4XY 0.01173 31 4XZ 0.00416 32 4YZ 0.00048 33 4 H 1S 0.52883 34 2S 0.33920 35 5 H 1S 0.52867 36 2S 0.32778 37 6 C 1S 1.99193 38 2S 0.69219 39 2PX 0.62460 40 2PY 0.68369 41 2PZ 0.74201 42 3S 0.51860 43 3PX 0.20175 44 3PY 0.24803 45 3PZ 0.30863 46 4XX 0.00092 47 4YY -0.00002 48 4ZZ 0.00431 49 4XY 0.01794 50 4XZ 0.00862 51 4YZ 0.01877 52 7 H 1S 0.53479 53 2S 0.32851 54 8 H 1S 0.53479 55 2S 0.32851 56 9 O 1S 1.99246 57 2S 0.90010 58 2PX 0.80611 59 2PY 0.95150 60 2PZ 1.16242 61 3S 0.99043 62 3PX 0.42416 63 3PY 0.59225 64 3PZ 0.77861 65 4XX 0.02162 66 4YY 0.00001 67 4ZZ -0.01407 68 4XY 0.01471 69 4XZ 0.00137 70 4YZ 0.00286 71 10 H 1S 0.48140 72 2S 0.12576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844786 0.372651 0.639064 -0.038996 -0.019481 0.384604 2 H 0.372651 0.560259 -0.038820 0.005541 -0.008164 -0.055109 3 C 0.639064 -0.038820 5.043090 0.371812 0.366817 -0.040032 4 H -0.038996 0.005541 0.371812 0.580215 -0.043678 -0.010823 5 H -0.019481 -0.008164 0.366817 -0.043678 0.556577 0.004720 6 C 0.384604 -0.055109 -0.040032 -0.010823 0.004720 4.839478 7 H -0.042807 0.003646 -0.002386 0.001951 -0.000142 0.361379 8 H -0.042804 0.003646 -0.002387 0.001952 -0.000142 0.361379 9 O -0.033156 0.002734 0.002653 0.000050 -0.000060 0.236782 10 H 0.005558 -0.000063 -0.000333 -0.000001 0.000004 -0.020386 7 8 9 10 1 C -0.042807 -0.042804 -0.033156 0.005558 2 H 0.003646 0.003646 0.002734 -0.000063 3 C -0.002386 -0.002387 0.002653 -0.000333 4 H 0.001951 0.001952 0.000050 -0.000001 5 H -0.000142 -0.000142 -0.000060 0.000004 6 C 0.361379 0.361379 0.236782 -0.020386 7 H 0.639886 -0.056131 -0.038141 -0.003953 8 H -0.056131 0.639884 -0.038138 -0.003955 9 O -0.038141 -0.038138 8.260870 0.230959 10 H -0.003953 -0.003955 0.230959 0.399332 Mulliken atomic charges: 1 1 C -0.069418 2 H 0.153678 3 C -0.339477 4 H 0.131977 5 H 0.143549 6 C -0.061991 7 H 0.136698 8 H 0.136697 9 O -0.624552 10 H 0.392841 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 H 0.000000 3 C -0.063952 4 H 0.000000 5 H 0.000000 6 C 0.211403 7 H 0.000000 8 H 0.000000 9 O -0.231712 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.029782 2 H 0.025497 3 C -0.102213 4 H 0.016794 5 H 0.020961 6 C 0.551180 7 H -0.104038 8 H -0.104033 9 O -0.575716 10 H 0.241785 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055280 2 H 0.000000 3 C -0.064458 4 H 0.000000 5 H 0.000000 6 C 0.343109 7 H 0.000000 8 H 0.000000 9 O -0.333931 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 341.3582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4214 Y= 1.5798 Z= 0.0002 Tot= 1.6350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0634 YY= -23.8514 ZZ= -26.5239 XY= 3.2184 XZ= 0.0009 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7495 YY= -0.0385 ZZ= -2.7110 XY= 3.2184 XZ= 0.0009 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2894 YYY= -1.3674 ZZZ= 0.0014 XYY= 0.8324 XXY= 5.4612 XXZ= 0.0021 XZZ= 4.8111 YZZ= 0.6342 YYZ= 0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.5949 YYYY= -65.7921 ZZZZ= -32.3930 XXXY= 14.5778 XXXZ= -0.0037 YYYX= -0.9558 YYYZ= 0.0001 ZZZX= -0.0147 ZZZY= 0.0000 XXYY= -64.3663 XXZZ= -66.0149 YYZZ= -16.6806 XXYZ= 0.0017 YYXZ= -0.0042 ZZXY= -0.0145 N-N= 1.159443035906D+02 E-N=-6.820812606963D+02 KE= 1.913223233859D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14376 29.02897 2 (A)--O -10.23573 15.88685 3 (A)--O -10.18650 15.87981 4 (A)--O -10.17670 15.87966 5 (A)--O -1.01624 2.49887 6 (A)--O -0.77639 1.57389 7 (A)--O -0.67060 1.62757 8 (A)--O -0.55890 1.23976 9 (A)--O -0.50898 1.67221 10 (A)--O -0.45024 1.14012 11 (A)--O -0.44899 1.10113 12 (A)--O -0.40462 1.53619 13 (A)--O -0.36474 1.65083 14 (A)--O -0.32942 1.64647 15 (A)--O -0.27927 1.93512 16 (A)--O -0.24546 1.36372 17 (A)--V 0.01836 1.23362 18 (A)--V 0.07235 1.20399 19 (A)--V 0.12158 1.12231 20 (A)--V 0.13512 0.98189 21 (A)--V 0.15795 1.11172 22 (A)--V 0.18788 1.12386 23 (A)--V 0.19304 1.40124 24 (A)--V 0.23199 1.79536 25 (A)--V 0.28976 1.49585 26 (A)--V 0.34241 1.29732 27 (A)--V 0.52025 1.89957 28 (A)--V 0.54245 1.96547 29 (A)--V 0.55521 1.99874 30 (A)--V 0.56241 2.14687 31 (A)--V 0.64110 2.27340 32 (A)--V 0.66961 1.76996 33 (A)--V 0.71104 2.25193 34 (A)--V 0.71955 2.05564 35 (A)--V 0.75134 2.60544 36 (A)--V 0.82730 2.91367 37 (A)--V 0.83835 2.56553 38 (A)--V 0.86204 2.90158 39 (A)--V 0.89334 2.69038 40 (A)--V 0.91702 2.68479 41 (A)--V 0.94131 2.66801 42 (A)--V 0.98869 2.88652 43 (A)--V 0.99459 3.26438 44 (A)--V 1.11770 2.36253 45 (A)--V 1.17227 2.37524 46 (A)--V 1.20947 2.37079 47 (A)--V 1.32709 2.94906 48 (A)--V 1.38028 2.48997 49 (A)--V 1.47728 2.65013 50 (A)--V 1.58655 2.76124 51 (A)--V 1.68316 2.82315 52 (A)--V 1.68349 2.80649 53 (A)--V 1.74267 2.80571 54 (A)--V 1.87365 3.31180 55 (A)--V 1.93745 3.25357 56 (A)--V 2.00205 3.21834 57 (A)--V 2.01937 3.31853 58 (A)--V 2.06370 3.68607 59 (A)--V 2.19089 3.46582 60 (A)--V 2.20607 3.66327 61 (A)--V 2.25330 3.67515 62 (A)--V 2.35150 3.57063 63 (A)--V 2.45700 3.78711 64 (A)--V 2.49345 3.78756 65 (A)--V 2.56414 4.07569 66 (A)--V 2.75198 4.48512 67 (A)--V 2.82340 4.74113 68 (A)--V 2.94051 4.61430 69 (A)--V 3.74404 10.31401 70 (A)--V 4.11008 10.10709 71 (A)--V 4.20642 10.10479 72 (A)--V 4.43172 10.20941 Total kinetic energy from orbitals= 1.913223233859D+02 Exact polarizability: 49.560 -1.362 33.446 0.003 0.000 20.343 Approx polarizability: 66.572 -5.967 45.932 0.003 0.000 27.301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003582 0.000067762 0.000000096 2 1 -0.000008345 -0.000012242 0.000000105 3 6 0.000017196 -0.000080027 -0.000000105 4 1 0.000005207 0.000030251 -0.000000018 5 1 -0.000012334 0.000025502 0.000000021 6 6 0.000024687 0.000015250 0.000000203 7 1 -0.000008448 -0.000009755 -0.000001321 8 1 -0.000008425 -0.000009504 0.000001196 9 8 -0.000016147 -0.000016202 -0.000000666 10 1 0.000010191 -0.000011036 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080027 RMS 0.000022503 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000068( 11) 0.000000( 21) 2 H -0.000008( 2) -0.000012( 12) 0.000000( 22) 3 C 0.000017( 3) -0.000080( 13) 0.000000( 23) 4 H 0.000005( 4) 0.000030( 14) 0.000000( 24) 5 H -0.000012( 5) 0.000026( 15) 0.000000( 25) 6 C 0.000025( 6) 0.000015( 16) 0.000000( 26) 7 H -0.000008( 7) -0.000010( 17) -0.000001( 27) 8 H -0.000008( 8) -0.000010( 18) 0.000001( 28) 9 O -0.000016( 9) -0.000016( 19) -0.000001( 29) 10 H 0.000010( 10) -0.000011( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000080027 RMS 0.000022503 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9443035906 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 115.9443035906 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= 4192583. SCF Done: E(RB+HF-LYP) = -193.105277543 A.U. after 9 cycles Convg = 0.4796D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14740 -10.23647 -10.18326 -10.17268 -1.01966 Alpha occ. eigenvalues -- -0.77407 -0.66974 -0.55706 -0.51007 -0.45007 Alpha occ. eigenvalues -- -0.44764 -0.40230 -0.36429 -0.32932 -0.28090 Alpha occ. eigenvalues -- -0.24356 Alpha virt. eigenvalues -- 0.02162 0.06704 0.12459 0.13587 0.16063 Alpha virt. eigenvalues -- 0.18724 0.19699 0.23168 0.29165 0.34698 Alpha virt. eigenvalues -- 0.52264 0.54337 0.55880 0.56174 0.64377 Alpha virt. eigenvalues -- 0.67411 0.71215 0.71983 0.75244 0.82456 Alpha virt. eigenvalues -- 0.83744 0.86617 0.89494 0.91676 0.94628 Alpha virt. eigenvalues -- 0.98455 0.99116 1.12010 1.17226 1.21219 Alpha virt. eigenvalues -- 1.32535 1.38004 1.48065 1.58465 1.68206 Alpha virt. eigenvalues -- 1.68684 1.73937 1.87499 1.93967 2.00246 Alpha virt. eigenvalues -- 2.02017 2.06398 2.19185 2.20861 2.25535 Alpha virt. eigenvalues -- 2.35037 2.45361 2.49523 2.56567 2.75193 Alpha virt. eigenvalues -- 2.82533 2.94125 3.74026 4.11335 4.20839 Alpha virt. eigenvalues -- 4.43291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846685 0.372770 0.640901 -0.040201 -0.019548 0.384093 2 H 0.372770 0.562705 -0.037679 0.005508 -0.008076 -0.056853 3 C 0.640901 -0.037679 5.035612 0.373083 0.368217 -0.040348 4 H -0.040201 0.005508 0.373083 0.574740 -0.042061 -0.010903 5 H -0.019548 -0.008076 0.368217 -0.042061 0.545000 0.004707 6 C 0.384093 -0.056853 -0.040348 -0.010903 0.004707 4.845138 7 H -0.042427 0.003666 -0.002417 0.001934 -0.000140 0.361439 8 H -0.042423 0.003666 -0.002418 0.001935 -0.000140 0.361439 9 O -0.032905 0.002698 0.002565 0.000050 -0.000059 0.235451 10 H 0.005635 -0.000064 -0.000333 -0.000001 0.000004 -0.021035 7 8 9 10 1 C -0.042427 -0.042423 -0.032905 0.005635 2 H 0.003666 0.003666 0.002698 -0.000064 3 C -0.002417 -0.002418 0.002565 -0.000333 4 H 0.001934 0.001935 0.000050 -0.000001 5 H -0.000140 -0.000140 -0.000059 0.000004 6 C 0.361439 0.361439 0.235451 -0.021035 7 H 0.640740 -0.056327 -0.038223 -0.004012 8 H -0.056327 0.640735 -0.038221 -0.004015 9 O -0.038223 -0.038221 8.265144 0.229304 10 H -0.004012 -0.004015 0.229304 0.407034 Mulliken atomic charges: 1 1 C -0.072580 2 H 0.151660 3 C -0.337181 4 H 0.135917 5 H 0.152097 6 C -0.063128 7 H 0.135768 8 H 0.135768 9 O -0.625804 10 H 0.387483 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079080 2 H 0.000000 3 C -0.049168 4 H 0.000000 5 H 0.000000 6 C 0.208408 7 H 0.000000 8 H 0.000000 9 O -0.238320 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.020269 2 H 0.023716 3 C -0.094647 4 H 0.020448 5 H 0.028619 6 C 0.555065 7 H -0.105463 8 H -0.105456 9 O -0.575464 10 H 0.232911 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043986 2 H 0.000000 3 C -0.045580 4 H 0.000000 5 H 0.000000 6 C 0.344147 7 H 0.000000 8 H 0.000000 9 O -0.342553 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 341.2087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1834 Y= 1.5863 Z= 0.0001 Tot= 1.5968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8589 YY= -23.8546 ZZ= -26.5242 XY= 3.2008 XZ= 0.0009 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8870 YY= -0.1087 ZZ= -2.7783 XY= 3.2008 XZ= 0.0009 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4402 YYY= -1.3439 ZZZ= 0.0013 XYY= 0.6239 XXY= 5.3793 XXZ= 0.0020 XZZ= 4.6825 YZZ= 0.6380 YYZ= 0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.4742 YYYY= -65.8077 ZZZZ= -32.3951 XXXY= 14.7059 XXXZ= -0.0036 YYYX= -1.0209 YYYZ= 0.0001 ZZZX= -0.0146 ZZZY= 0.0000 XXYY= -64.1155 XXZZ= -65.8520 YYZZ= -16.6965 XXYZ= 0.0017 YYXZ= -0.0042 ZZXY= -0.0389 N-N= 1.159443035906D+02 E-N=-6.820985992892D+02 KE= 1.913243153962D+02 Exact polarizability: 49.525 -1.343 33.399 0.003 0.000 20.344 Approx polarizability: 66.537 -5.921 45.856 0.003 0.000 27.295 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327296 -0.000194186 -0.000000139 2 1 -0.000030773 -0.000006134 -0.000000092 3 6 0.000304231 -0.000009509 0.000000080 4 1 -0.000106379 -0.000101533 0.000000029 5 1 0.000070251 0.000150965 0.000000010 6 6 -0.001452213 0.000521929 -0.000000276 7 1 0.000211462 -0.000012825 -0.000016023 8 1 0.000211206 -0.000012955 0.000016150 9 8 0.001455689 -0.000569303 0.000000700 10 1 -0.000336179 0.000233551 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455689 RMS 0.000423085 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9443035906 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 115.9443035906 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= 4192583. SCF Done: E(RB+HF-LYP) = -193.105904117 A.U. after 9 cycles Convg = 0.5016D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 34.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14014 -10.23500 -10.18975 -10.18073 -1.01284 Alpha occ. eigenvalues -- -0.77881 -0.67148 -0.56090 -0.50787 -0.45297 Alpha occ. eigenvalues -- -0.44796 -0.40687 -0.36554 -0.32903 -0.27815 Alpha occ. eigenvalues -- -0.24686 Alpha virt. eigenvalues -- 0.01508 0.07729 0.11811 0.13388 0.15604 Alpha virt. eigenvalues -- 0.18853 0.18923 0.23249 0.28793 0.33782 Alpha virt. eigenvalues -- 0.51772 0.54164 0.55153 0.56307 0.63839 Alpha virt. eigenvalues -- 0.66496 0.71005 0.71936 0.75023 0.82925 Alpha virt. eigenvalues -- 0.83925 0.85868 0.89163 0.91733 0.93618 Alpha virt. eigenvalues -- 0.99305 0.99801 1.11521 1.17232 1.20675 Alpha virt. eigenvalues -- 1.32888 1.38048 1.47392 1.58843 1.68010 Alpha virt. eigenvalues -- 1.68425 1.74599 1.87229 1.93516 2.00160 Alpha virt. eigenvalues -- 2.01847 2.06350 2.18991 2.20353 2.25126 Alpha virt. eigenvalues -- 2.35259 2.46037 2.49171 2.56260 2.75194 Alpha virt. eigenvalues -- 2.82150 2.93985 3.74780 4.10675 4.20445 Alpha virt. eigenvalues -- 4.43056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843423 0.372523 0.636861 -0.037779 -0.019402 0.384902 2 H 0.372523 0.557840 -0.039951 0.005576 -0.008254 -0.053400 3 C 0.636861 -0.039951 5.051056 0.370508 0.365242 -0.039711 4 H -0.037779 0.005576 0.370508 0.585758 -0.045338 -0.010742 5 H -0.019402 -0.008254 0.365242 -0.045338 0.568446 0.004732 6 C 0.384902 -0.053400 -0.039711 -0.010742 0.004732 4.834299 7 H -0.043189 0.003627 -0.002356 0.001970 -0.000144 0.361281 8 H -0.043186 0.003627 -0.002356 0.001970 -0.000144 0.361280 9 O -0.033403 0.002777 0.002742 0.000050 -0.000061 0.238033 10 H 0.005480 -0.000063 -0.000333 -0.000001 0.000004 -0.019754 7 8 9 10 1 C -0.043189 -0.043186 -0.033403 0.005480 2 H 0.003627 0.003627 0.002777 -0.000063 3 C -0.002356 -0.002356 0.002742 -0.000333 4 H 0.001970 0.001970 0.000050 -0.000001 5 H -0.000144 -0.000144 -0.000061 0.000004 6 C 0.361281 0.361280 0.238033 -0.019754 7 H 0.639068 -0.055954 -0.038056 -0.003894 8 H -0.055954 0.639068 -0.038053 -0.003896 9 O -0.038056 -0.038053 8.256679 0.232508 10 H -0.003894 -0.003896 0.232508 0.391813 Mulliken atomic charges: 1 1 C -0.066230 2 H 0.155696 3 C -0.341702 4 H 0.128028 5 H 0.134917 6 C -0.060921 7 H 0.137647 8 H 0.137644 9 O -0.623216 10 H 0.398137 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089467 2 H 0.000000 3 C -0.078758 4 H 0.000000 5 H 0.000000 6 C 0.214370 7 H 0.000000 8 H 0.000000 9 O -0.225079 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.039214 2 H 0.027344 3 C -0.109765 4 H 0.013165 5 H 0.013269 6 C 0.547108 7 H -0.102569 8 H -0.102565 9 O -0.575716 10 H 0.250516 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066559 2 H 0.000000 3 C -0.083332 4 H 0.000000 5 H 0.000000 6 C 0.341974 7 H 0.000000 8 H 0.000000 9 O -0.325201 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 341.5106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6595 Y= 1.5732 Z= 0.0002 Tot= 1.7058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2711 YY= -23.8487 ZZ= -26.5240 XY= 3.2352 XZ= 0.0009 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6102 YY= 0.0326 ZZ= -2.6428 XY= 3.2352 XZ= 0.0009 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.1420 YYY= -1.3910 ZZZ= 0.0014 XYY= 1.0416 XXY= 5.5432 XXZ= 0.0023 XZZ= 4.9401 YZZ= 0.6304 YYZ= 0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.7660 YYYY= -65.7786 ZZZZ= -32.3918 XXXY= 14.4411 XXXZ= -0.0038 YYYX= -0.8921 YYYZ= 0.0001 ZZZX= -0.0147 ZZZY= 0.0000 XXYY= -64.6219 XXZZ= -66.1805 YYZZ= -16.6652 XXYZ= 0.0017 YYXZ= -0.0043 ZZXY= 0.0098 N-N= 1.159443035906D+02 E-N=-6.820636791956D+02 KE= 1.913203473087D+02 Exact polarizability: 49.601 -1.376 33.494 0.003 0.000 20.341 Approx polarizability: 66.617 -6.005 46.014 0.003 0.000 27.307 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226369 0.000165284 -0.000000053 2 1 0.000056669 0.000024160 -0.000000118 3 6 -0.000164851 0.000028309 0.000000132 4 1 0.000040527 0.000081662 0.000000006 5 1 -0.000152824 -0.000150748 -0.000000054 6 6 0.001426520 -0.000576445 -0.000000128 7 1 -0.000194800 0.000037852 0.000013456 8 1 -0.000195023 0.000037813 -0.000013334 9 8 -0.001440037 0.000584491 0.000000628 10 1 0.000397451 -0.000232378 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440037 RMS 0.000417871 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9443035906 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 115.9443035906 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= 4192583. SCF Done: E(RB+HF-LYP) = -193.104387541 A.U. after 9 cycles Convg = 0.2498D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14418 -10.23739 -10.18610 -10.17670 -1.01679 Alpha occ. eigenvalues -- -0.77655 -0.67135 -0.55923 -0.50953 -0.45056 Alpha occ. eigenvalues -- -0.45036 -0.40450 -0.36468 -0.32966 -0.27943 Alpha occ. eigenvalues -- -0.24578 Alpha virt. eigenvalues -- 0.01824 0.07083 0.12036 0.13541 0.15538 Alpha virt. eigenvalues -- 0.18479 0.19424 0.23237 0.28898 0.34198 Alpha virt. eigenvalues -- 0.52065 0.54139 0.55529 0.56102 0.64110 Alpha virt. eigenvalues -- 0.66982 0.71037 0.71941 0.75104 0.82730 Alpha virt. eigenvalues -- 0.83551 0.86169 0.89490 0.91552 0.94108 Alpha virt. eigenvalues -- 0.98880 0.99480 1.11767 1.17184 1.20956 Alpha virt. eigenvalues -- 1.32761 1.37979 1.47747 1.58567 1.68277 Alpha virt. eigenvalues -- 1.68338 1.74262 1.87320 1.93744 2.00182 Alpha virt. eigenvalues -- 2.01921 2.06285 2.19009 2.20567 2.25310 Alpha virt. eigenvalues -- 2.35087 2.45673 2.49307 2.56379 2.75175 Alpha virt. eigenvalues -- 2.82330 2.94023 3.74401 4.11009 4.20577 Alpha virt. eigenvalues -- 4.43118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843028 0.374378 0.638425 -0.040312 -0.018164 0.384633 2 H 0.374378 0.547793 -0.037530 0.005528 -0.007943 -0.054828 3 C 0.638425 -0.037530 5.044993 0.370260 0.367411 -0.040593 4 H -0.040312 0.005528 0.370260 0.592345 -0.044102 -0.011113 5 H -0.018164 -0.007943 0.367411 -0.044102 0.549180 0.004703 6 C 0.384633 -0.054828 -0.040593 -0.011113 0.004703 4.841448 7 H -0.042878 0.003585 -0.002282 0.002016 -0.000143 0.359197 8 H -0.042875 0.003585 -0.002283 0.002017 -0.000143 0.359196 9 O -0.033362 0.002567 0.002666 0.000050 -0.000059 0.238260 10 H 0.005597 -0.000047 -0.000339 -0.000001 0.000004 -0.020121 7 8 9 10 1 C -0.042878 -0.042875 -0.033362 0.005597 2 H 0.003585 0.003585 0.002567 -0.000047 3 C -0.002282 -0.002283 0.002666 -0.000339 4 H 0.002016 0.002017 0.000050 -0.000001 5 H -0.000143 -0.000143 -0.000059 0.000004 6 C 0.359197 0.359196 0.238260 -0.020121 7 H 0.649372 -0.057820 -0.038274 -0.004036 8 H -0.057820 0.649370 -0.038271 -0.004038 9 O -0.038274 -0.038271 8.255491 0.230002 10 H -0.004036 -0.004038 0.230002 0.401936 Mulliken atomic charges: 1 1 C -0.068470 2 H 0.162912 3 C -0.340727 4 H 0.123312 5 H 0.149255 6 C -0.060782 7 H 0.131264 8 H 0.131262 9 O -0.619069 10 H 0.391044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094442 2 H 0.000000 3 C -0.068160 4 H 0.000000 5 H 0.000000 6 C 0.201744 7 H 0.000000 8 H 0.000000 9 O -0.228025 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.027870 2 H 0.032522 3 C -0.102268 4 H 0.010241 5 H 0.025211 6 C 0.556742 7 H -0.109728 8 H -0.109723 9 O -0.570149 10 H 0.239282 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060392 2 H 0.000000 3 C -0.066816 4 H 0.000000 5 H 0.000000 6 C 0.337291 7 H 0.000000 8 H 0.000000 9 O -0.330868 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 341.4009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4280 Y= 1.4191 Z= 0.0002 Tot= 1.4822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0693 YY= -23.8745 ZZ= -26.5524 XY= 3.2857 XZ= 0.0009 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7627 YY= -0.0424 ZZ= -2.7203 XY= 3.2857 XZ= 0.0009 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2603 YYY= -1.8303 ZZZ= 0.0013 XYY= 0.8314 XXY= 5.0401 XXZ= 0.0021 XZZ= 4.8018 YZZ= 0.5268 YYZ= 0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.4682 YYYY= -65.8501 ZZZZ= -32.4931 XXXY= 15.1427 XXXZ= -0.0037 YYYX= -0.7436 YYYZ= 0.0002 ZZZX= -0.0147 ZZZY= 0.0000 XXYY= -64.4665 XXZZ= -66.0524 YYZZ= -16.7668 XXYZ= 0.0017 YYXZ= -0.0042 ZZXY= -0.0135 N-N= 1.159443035906D+02 E-N=-6.820669506097D+02 KE= 1.913223868468D+02 Exact polarizability: 49.576 -1.409 33.470 0.003 0.000 20.403 Approx polarizability: 66.599 -6.038 46.003 0.003 0.000 27.375 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109234 -0.000201006 -0.000000112 2 1 -0.000037779 0.000138175 -0.000000104 3 6 0.000099393 -0.000225703 0.000000094 4 1 -0.000043085 0.000216398 0.000000024 5 1 0.000079489 0.000032986 -0.000000007 6 6 0.000443315 -0.000778861 -0.000000138 7 1 -0.000013340 0.000168943 -0.000233970 8 1 -0.000013624 0.000168869 0.000234090 9 8 -0.000559481 0.000806988 0.000000580 10 1 0.000154347 -0.000326789 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806988 RMS 0.000274150 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9443035906 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 115.9443035906 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= 4192583. SCF Done: E(RB+HF-LYP) = -193.106736576 A.U. after 9 cycles Convg = 0.2566D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14335 -10.23408 -10.18691 -10.17671 -1.01571 Alpha occ. eigenvalues -- -0.77626 -0.66988 -0.55861 -0.50844 -0.45014 Alpha occ. eigenvalues -- -0.44745 -0.40475 -0.36481 -0.32918 -0.27913 Alpha occ. eigenvalues -- -0.24514 Alpha virt. eigenvalues -- 0.01846 0.07384 0.12180 0.13564 0.16053 Alpha virt. eigenvalues -- 0.19097 0.19176 0.23179 0.29059 0.34283 Alpha virt. eigenvalues -- 0.51975 0.54357 0.55511 0.56379 0.64109 Alpha virt. eigenvalues -- 0.66939 0.71170 0.71970 0.75165 0.82726 Alpha virt. eigenvalues -- 0.84119 0.86232 0.89146 0.91883 0.94160 Alpha virt. eigenvalues -- 0.98861 0.99436 1.11767 1.17271 1.20938 Alpha virt. eigenvalues -- 1.32656 1.38075 1.47709 1.58741 1.68354 Alpha virt. eigenvalues -- 1.68359 1.74271 1.87408 1.93744 2.00226 Alpha virt. eigenvalues -- 2.01952 2.06455 2.19167 2.20646 2.25348 Alpha virt. eigenvalues -- 2.35211 2.45726 2.49383 2.56447 2.75219 Alpha virt. eigenvalues -- 2.82348 2.94078 3.74405 4.11005 4.20706 Alpha virt. eigenvalues -- 4.43227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846787 0.370716 0.639741 -0.037703 -0.020815 0.384443 2 H 0.370716 0.573067 -0.040147 0.005555 -0.008392 -0.055378 3 C 0.639741 -0.040147 5.041328 0.373195 0.366167 -0.039483 4 H -0.037703 0.005555 0.373195 0.568357 -0.043256 -0.010546 5 H -0.020815 -0.008392 0.366167 -0.043256 0.564069 0.004737 6 C 0.384443 -0.055378 -0.039483 -0.010546 0.004737 4.837893 7 H -0.042732 0.003707 -0.002490 0.001889 -0.000141 0.363460 8 H -0.042729 0.003707 -0.002491 0.001889 -0.000141 0.363460 9 O -0.032944 0.002901 0.002641 0.000049 -0.000061 0.235241 10 H 0.005519 -0.000080 -0.000327 -0.000001 0.000004 -0.020641 7 8 9 10 1 C -0.042732 -0.042729 -0.032944 0.005519 2 H 0.003707 0.003707 0.002901 -0.000080 3 C -0.002490 -0.002491 0.002641 -0.000327 4 H 0.001889 0.001889 0.000049 -0.000001 5 H -0.000141 -0.000141 -0.000061 0.000004 6 C 0.363460 0.363460 0.235241 -0.020641 7 H 0.630540 -0.054470 -0.038003 -0.003872 8 H -0.054470 0.630538 -0.038000 -0.003875 9 O -0.038003 -0.038000 8.266282 0.231896 10 H -0.003872 -0.003875 0.231896 0.396737 Mulliken atomic charges: 1 1 C -0.070283 2 H 0.144344 3 C -0.338135 4 H 0.140570 5 H 0.137828 6 C -0.063187 7 H 0.142113 8 H 0.142111 9 O -0.630002 10 H 0.394640 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.074062 2 H 0.000000 3 C -0.059736 4 H 0.000000 5 H 0.000000 6 C 0.221037 7 H 0.000000 8 H 0.000000 9 O -0.235362 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.031714 2 H 0.018437 3 C -0.102136 4 H 0.023313 5 H 0.016736 6 C 0.545518 7 H -0.098337 8 H -0.098331 9 O -0.581216 10 H 0.244302 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050150 2 H 0.000000 3 C -0.062087 4 H 0.000000 5 H 0.000000 6 C 0.348850 7 H 0.000000 8 H 0.000000 9 O -0.336913 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 341.3174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4149 Y= 1.7404 Z= 0.0002 Tot= 1.7892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0576 YY= -23.8303 ZZ= -26.4959 XY= 3.1512 XZ= 0.0009 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7370 YY= -0.0357 ZZ= -2.7013 XY= 3.1512 XZ= 0.0009 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3212 YYY= -0.9044 ZZZ= 0.0014 XYY= 0.8349 XXY= 5.8810 XXZ= 0.0021 XZZ= 4.8205 YZZ= 0.7412 YYZ= 0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.7290 YYYY= -65.7459 ZZZZ= -32.2945 XXXY= 14.0143 XXXZ= -0.0037 YYYX= -1.1673 YYYZ= 0.0001 ZZZX= -0.0147 ZZZY= 0.0000 XXYY= -64.2708 XXZZ= -65.9781 YYZZ= -16.5963 XXYZ= 0.0016 YYXZ= -0.0042 ZZXY= -0.0156 N-N= 1.159443035906D+02 E-N=-6.820952526022D+02 KE= 1.913222373432D+02 Exact polarizability: 49.543 -1.314 33.423 0.003 0.000 20.282 Approx polarizability: 66.549 -5.896 45.868 0.003 0.000 27.228 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028593 0.000189425 -0.000000079 2 1 0.000061302 -0.000145507 -0.000000106 3 6 0.000072522 0.000221835 0.000000116 4 1 -0.000017267 -0.000216848 0.000000011 5 1 -0.000141763 -0.000030617 -0.000000036 6 6 -0.000456504 0.000711497 -0.000000267 7 1 0.000027694 -0.000133409 0.000230233 8 1 0.000027502 -0.000133503 -0.000230103 9 8 0.000580763 -0.000780716 0.000000752 10 1 -0.000125656 0.000317842 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780716 RMS 0.000264940 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9443035906 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 115.9443035906 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= 4192583. SCF Done: E(RB+HF-LYP) = -193.105538545 A.U. after 8 cycles Convg = 0.4634D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 34.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14376 -10.23573 -10.18650 -10.17670 -1.01624 Alpha occ. eigenvalues -- -0.77640 -0.67061 -0.55891 -0.50898 -0.45028 Alpha occ. eigenvalues -- -0.44896 -0.40463 -0.36475 -0.32942 -0.27927 Alpha occ. eigenvalues -- -0.24546 Alpha virt. eigenvalues -- 0.01835 0.07235 0.12154 0.13509 0.15788 Alpha virt. eigenvalues -- 0.18802 0.19305 0.23199 0.28976 0.34241 Alpha virt. eigenvalues -- 0.52023 0.54245 0.55517 0.56243 0.64109 Alpha virt. eigenvalues -- 0.66963 0.71095 0.71964 0.75134 0.82729 Alpha virt. eigenvalues -- 0.83832 0.86204 0.89334 0.91705 0.94131 Alpha virt. eigenvalues -- 0.98864 0.99463 1.11770 1.17227 1.20946 Alpha virt. eigenvalues -- 1.32708 1.38027 1.47728 1.58655 1.68314 Alpha virt. eigenvalues -- 1.68350 1.74267 1.87365 1.93745 2.00205 Alpha virt. eigenvalues -- 2.01937 2.06370 2.19088 2.20607 2.25329 Alpha virt. eigenvalues -- 2.35149 2.45700 2.49345 2.56413 2.75198 Alpha virt. eigenvalues -- 2.82340 2.94051 3.74403 4.11008 4.20642 Alpha virt. eigenvalues -- 4.43172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844812 0.372651 0.639054 -0.038997 -0.019482 0.384598 2 H 0.372651 0.560256 -0.038821 0.005541 -0.008163 -0.055110 3 C 0.639054 -0.038821 5.043112 0.371811 0.366815 -0.040032 4 H -0.038997 0.005541 0.371811 0.580210 -0.043677 -0.010823 5 H -0.019482 -0.008163 0.366815 -0.043677 0.556573 0.004720 6 C 0.384598 -0.055110 -0.040032 -0.010823 0.004720 4.839602 7 H -0.042041 0.003569 -0.002292 0.001913 -0.000138 0.363837 8 H -0.043577 0.003723 -0.002485 0.001990 -0.000145 0.358772 9 O -0.033154 0.002734 0.002653 0.000050 -0.000060 0.236785 10 H 0.005557 -0.000063 -0.000333 -0.000001 0.000004 -0.020384 7 8 9 10 1 C -0.042041 -0.043577 -0.033154 0.005557 2 H 0.003569 0.003723 0.002734 -0.000063 3 C -0.002292 -0.002485 0.002653 -0.000333 4 H 0.001913 0.001990 0.000050 -0.000001 5 H -0.000138 -0.000145 -0.000060 0.000004 6 C 0.363837 0.358772 0.236785 -0.020384 7 H 0.628394 -0.056127 -0.037519 -0.003901 8 H -0.056127 0.651575 -0.038768 -0.004008 9 O -0.037519 -0.038768 8.260868 0.230958 10 H -0.003901 -0.004008 0.230958 0.399329 Mulliken atomic charges: 1 1 C -0.069422 2 H 0.153682 3 C -0.339482 4 H 0.131982 5 H 0.143553 6 C -0.061964 7 H 0.144304 8 H 0.129050 9 O -0.624547 10 H 0.392843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 H 0.000000 3 C -0.063947 4 H 0.000000 5 H 0.000000 6 C 0.211390 7 H 0.000000 8 H 0.000000 9 O -0.231704 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.029760 2 H 0.025519 3 C -0.102235 4 H 0.016810 5 H 0.020982 6 C 0.551152 7 H -0.097537 8 H -0.110546 9 O -0.575695 10 H 0.241790 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055279 2 H 0.000000 3 C -0.064443 4 H 0.000000 5 H 0.000000 6 C 0.343068 7 H 0.000000 8 H 0.000000 9 O -0.333904 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 341.3585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4213 Y= 1.5796 Z= -0.0975 Tot= 1.6378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0631 YY= -23.8517 ZZ= -26.5243 XY= 3.2183 XZ= 0.0051 YZ= -0.0460 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7499 YY= -0.0386 ZZ= -2.7112 XY= 3.2183 XZ= 0.0051 YZ= -0.0460 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2893 YYY= -1.3680 ZZZ= -0.1677 XYY= 0.8322 XXY= 5.4611 XXZ= -0.1693 XZZ= 4.8110 YZZ= 0.6338 YYZ= -0.1135 XYZ= -0.0277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.5930 YYYY= -65.7934 ZZZZ= -32.3945 XXXY= 14.5777 XXXZ= 0.1109 YYYX= -0.9562 YYYZ= -0.1402 ZZZX= -0.0363 ZZZY= -0.1229 XXYY= -64.3663 XXZZ= -66.0152 YYZZ= -16.6815 XXYZ= -0.0230 YYXZ= -0.0406 ZZXY= -0.0147 N-N= 1.159443035906D+02 E-N=-6.820811791809D+02 KE= 1.913223059026D+02 Exact polarizability: 49.559 -1.362 33.445 0.004 0.061 20.343 Approx polarizability: 66.572 -5.967 45.933 -0.013 0.081 27.302 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066898 -0.000014136 0.000303172 2 1 0.000010052 0.000010607 -0.000242845 3 6 0.000080697 0.000003903 0.000568848 4 1 -0.000027803 -0.000012035 -0.000238403 5 1 -0.000027858 0.000004989 -0.000262229 6 6 -0.000006383 -0.000036729 -0.000940028 7 1 0.000007726 -0.000188339 0.000227402 8 1 0.000006736 0.000218131 0.000243542 9 8 0.000010545 0.000020743 0.001022539 10 1 0.000013186 -0.000007135 -0.000682000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022539 RMS 0.000326798 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9443035906 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 115.9443035906 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= 4192583. SCF Done: E(RB+HF-LYP) = -193.105538780 A.U. after 8 cycles Convg = 0.4587D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 34.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14376 -10.23573 -10.18650 -10.17670 -1.01624 Alpha occ. eigenvalues -- -0.77640 -0.67061 -0.55891 -0.50898 -0.45028 Alpha occ. eigenvalues -- -0.44896 -0.40463 -0.36475 -0.32942 -0.27927 Alpha occ. eigenvalues -- -0.24546 Alpha virt. eigenvalues -- 0.01835 0.07235 0.12154 0.13508 0.15788 Alpha virt. eigenvalues -- 0.18802 0.19305 0.23199 0.28976 0.34241 Alpha virt. eigenvalues -- 0.52023 0.54245 0.55517 0.56243 0.64108 Alpha virt. eigenvalues -- 0.66963 0.71095 0.71964 0.75134 0.82729 Alpha virt. eigenvalues -- 0.83832 0.86204 0.89334 0.91705 0.94131 Alpha virt. eigenvalues -- 0.98864 0.99463 1.11770 1.17227 1.20946 Alpha virt. eigenvalues -- 1.32708 1.38027 1.47728 1.58655 1.68314 Alpha virt. eigenvalues -- 1.68350 1.74267 1.87365 1.93745 2.00205 Alpha virt. eigenvalues -- 2.01937 2.06370 2.19088 2.20607 2.25329 Alpha virt. eigenvalues -- 2.35149 2.45700 2.49345 2.56413 2.75198 Alpha virt. eigenvalues -- 2.82340 2.94051 3.74404 4.11008 4.20642 Alpha virt. eigenvalues -- 4.43172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844812 0.372651 0.639054 -0.038996 -0.019482 0.384598 2 H 0.372651 0.560256 -0.038821 0.005541 -0.008163 -0.055110 3 C 0.639054 -0.038821 5.043113 0.371811 0.366815 -0.040032 4 H -0.038996 0.005541 0.371811 0.580211 -0.043677 -0.010823 5 H -0.019482 -0.008163 0.366815 -0.043677 0.556575 0.004720 6 C 0.384598 -0.055110 -0.040032 -0.010823 0.004720 4.839601 7 H -0.043581 0.003723 -0.002484 0.001990 -0.000145 0.358773 8 H -0.042038 0.003570 -0.002293 0.001913 -0.000138 0.363837 9 O -0.033154 0.002734 0.002653 0.000050 -0.000060 0.236785 10 H 0.005557 -0.000063 -0.000333 -0.000001 0.000004 -0.020384 7 8 9 10 1 C -0.043581 -0.042038 -0.033154 0.005557 2 H 0.003723 0.003570 0.002734 -0.000063 3 C -0.002484 -0.002293 0.002653 -0.000333 4 H 0.001990 0.001913 0.000050 -0.000001 5 H -0.000145 -0.000138 -0.000060 0.000004 6 C 0.358773 0.363837 0.236785 -0.020384 7 H 0.651578 -0.056127 -0.038771 -0.004006 8 H -0.056127 0.628393 -0.037516 -0.003903 9 O -0.038771 -0.037516 8.260867 0.230959 10 H -0.004006 -0.003903 0.230959 0.399327 Mulliken atomic charges: 1 1 C -0.069421 2 H 0.153682 3 C -0.339483 4 H 0.131982 5 H 0.143552 6 C -0.061964 7 H 0.129051 8 H 0.144303 9 O -0.624547 10 H 0.392845 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084261 2 H 0.000000 3 C -0.063949 4 H 0.000000 5 H 0.000000 6 C 0.211390 7 H 0.000000 8 H 0.000000 9 O -0.231702 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.029762 2 H 0.025519 3 C -0.102236 4 H 0.016810 5 H 0.020980 6 C 0.551151 7 H -0.110552 8 H -0.097532 9 O -0.575696 10 H 0.241793 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055281 2 H 0.000000 3 C -0.064446 4 H 0.000000 5 H 0.000000 6 C 0.343068 7 H 0.000000 8 H 0.000000 9 O -0.333902 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 341.3585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4214 Y= 1.5796 Z= 0.0979 Tot= 1.6378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0632 YY= -23.8517 ZZ= -26.5243 XY= 3.2183 XZ= -0.0033 YZ= 0.0468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7499 YY= -0.0386 ZZ= -2.7112 XY= 3.2183 XZ= -0.0033 YZ= 0.0468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2895 YYY= -1.3680 ZZZ= 0.1704 XYY= 0.8322 XXY= 5.4611 XXZ= 0.1736 XZZ= 4.8111 YZZ= 0.6338 YYZ= 0.1137 XYZ= 0.0288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.5931 YYYY= -65.7934 ZZZZ= -32.3945 XXXY= 14.5776 XXXZ= -0.1183 YYYX= -0.9562 YYYZ= 0.1405 ZZZX= 0.0069 ZZZY= 0.1229 XXYY= -64.3663 XXZZ= -66.0153 YYZZ= -16.6815 XXYZ= 0.0264 YYXZ= 0.0321 ZZXY= -0.0147 N-N= 1.159443035906D+02 E-N=-6.820811767223D+02 KE= 1.913223053024D+02 Exact polarizability: 49.559 -1.362 33.445 0.001 -0.061 20.343 Approx polarizability: 66.572 -5.967 45.933 0.019 -0.082 27.302 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066825 -0.000014097 -0.000303361 2 1 0.000010024 0.000010599 0.000242635 3 6 0.000080753 0.000003929 -0.000568642 4 1 -0.000027829 -0.000012034 0.000238438 5 1 -0.000027920 0.000004958 0.000262187 6 6 -0.000006224 -0.000036895 0.000939623 7 1 0.000006978 0.000218225 -0.000243440 8 1 0.000007494 -0.000188414 -0.000227255 9 8 0.000010468 0.000020972 -0.001021207 10 1 0.000013082 -0.000007242 0.000681023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021207 RMS 0.000326539 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.9976299101D-04 Isotropic polarizability= 34.45 Bohr**3. 1 2 3 1 0.495601D+02 2 -0.136130D+01 0.334455D+02 3 0.262984D-02 0.106897D-03 0.203423D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.2028189660D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 17 D= 7.9597129908D-04 Max difference in off-diagonal hyperpolarizabilities= 2.8741131113D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.202424D+02 K= 2 block: 1 2 1 0.874518D+01 2 -0.251565D+02 0.124716D+02 K= 3 block: 1 2 3 1 0.131221D-02 2 -0.805750D-03 -0.186536D-02 3 0.683028D+00 0.321714D+02 -0.280091D-02 Full mass-weighted force constant matrix: Low frequencies --- -129.4942 -12.1841 -4.3739 -0.0001 0.0006 0.0010 Low frequencies --- 5.8673 272.9119 302.4597 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.8919146 1.4862977 59.9720319 Diagonal vibrational hyperpolarizability: 12.6061193 -0.7084358 0.0876970 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 -- -129.4743 272.9118 302.4576 Red. masses -- 2.1144 1.0727 2.5803 Frc consts -- 0.0209 0.0471 0.1391 IR Inten -- 5.3762 136.3818 5.0705 Raman Activ -- 7.4132 4.1897 1.5925 Depolar (P) -- 0.7500 0.7500 0.5326 Depolar (U) -- 0.8571 0.8571 0.6950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 0.00 -0.07 -0.20 0.00 2 1 0.00 0.00 0.61 0.00 0.00 -0.07 -0.24 -0.23 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 -0.02 0.05 0.15 0.00 4 1 0.00 0.00 -0.57 0.00 0.00 0.04 0.43 0.24 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.20 0.45 0.00 6 6 0.00 0.00 0.13 0.00 0.00 0.04 -0.09 -0.16 0.00 7 1 -0.13 0.15 0.25 0.01 -0.01 0.04 -0.21 -0.16 0.01 8 1 0.13 -0.15 0.25 -0.01 0.01 0.04 -0.21 -0.16 -0.01 9 8 0.00 0.00 -0.14 0.00 0.00 0.05 0.11 0.13 0.00 10 1 0.00 0.00 -0.08 0.00 0.00 -0.99 -0.05 0.36 0.00 4 5 6 A A A Frequencies -- 491.3240 562.5973 901.8885 Red. masses -- 4.0923 1.3855 1.8695 Frc consts -- 0.5820 0.2584 0.8959 IR Inten -- 5.7017 3.0873 0.3683 Raman Activ -- 3.2961 14.3569 6.0059 Depolar (P) -- 0.4045 0.7500 0.2055 Depolar (U) -- 0.5760 0.8571 0.3410 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.14 0.00 0.00 0.00 0.17 0.08 0.11 0.00 2 1 0.33 -0.10 0.00 0.00 0.00 -0.37 -0.18 0.06 0.00 3 6 0.28 0.01 0.00 0.00 0.00 -0.05 0.11 0.08 0.00 4 1 0.63 0.10 0.00 0.00 0.00 0.36 -0.46 -0.07 0.00 5 1 0.07 0.27 0.00 0.00 0.00 -0.69 0.53 -0.42 0.00 6 6 -0.12 0.12 0.00 0.00 0.00 0.01 -0.08 -0.18 0.00 7 1 -0.16 0.11 -0.01 -0.14 -0.25 -0.17 -0.16 -0.16 0.01 8 1 -0.16 0.11 0.01 0.14 0.25 -0.17 -0.16 -0.16 -0.01 9 8 -0.30 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.02 0.00 10 1 -0.13 -0.24 0.00 0.00 0.00 0.08 -0.21 0.24 0.00 7 8 9 A A A Frequencies -- 929.3084 1020.4550 1051.8445 Red. masses -- 1.3354 1.0610 1.6672 Frc consts -- 0.6795 0.6509 1.0868 IR Inten -- 35.7221 9.1560 9.8671 Raman Activ -- 0.5445 0.0333 0.7586 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.15 2 1 0.00 0.00 0.08 0.00 0.00 0.70 0.00 0.00 -0.40 3 6 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 -0.02 4 1 0.00 0.00 -0.63 0.00 0.00 0.56 0.00 0.00 -0.04 5 1 0.00 0.00 -0.74 0.00 0.00 -0.35 0.00 0.00 0.02 6 6 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.18 7 1 0.05 0.07 0.03 0.06 0.16 0.06 0.15 0.56 0.23 8 1 -0.05 -0.07 0.03 -0.06 -0.16 0.06 -0.15 -0.56 0.23 9 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 1077.7199 1119.2922 1250.3849 Red. masses -- 3.5341 1.7761 1.0682 Frc consts -- 2.4185 1.3110 0.9840 IR Inten -- 83.1072 2.0043 0.4265 Raman Activ -- 1.4113 3.4705 14.4085 Depolar (P) -- 0.7332 0.5473 0.7500 Depolar (U) -- 0.8460 0.7074 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 0.00 0.03 0.13 0.00 0.00 0.00 0.04 2 1 -0.61 -0.26 0.00 0.40 0.20 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.00 -0.05 -0.09 0.00 0.00 0.00 -0.01 4 1 -0.29 -0.03 0.00 0.40 0.03 0.00 0.00 0.00 0.01 5 1 0.11 -0.13 0.00 -0.33 0.26 0.00 0.00 0.00 0.00 6 6 0.33 -0.08 0.00 0.07 -0.16 0.00 0.00 0.00 0.04 7 1 0.24 -0.03 0.01 0.22 -0.12 0.01 0.69 -0.12 -0.05 8 1 0.24 -0.03 -0.01 0.22 -0.12 -0.01 -0.69 0.12 -0.05 9 8 -0.19 0.18 0.00 -0.08 0.05 0.00 0.00 0.00 -0.05 10 1 0.15 -0.33 0.00 -0.34 0.40 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 1274.5489 1317.5191 1437.9812 Red. masses -- 1.2033 1.2955 1.2768 Frc consts -- 1.1517 1.3250 1.5555 IR Inten -- 103.4162 0.2602 7.2891 Raman Activ -- 8.3151 9.6688 9.8804 Depolar (P) -- 0.7499 0.4017 0.5384 Depolar (U) -- 0.8571 0.5731 0.6999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.00 -0.01 -0.10 0.00 0.09 -0.02 0.00 2 1 -0.17 -0.11 0.00 0.87 0.07 0.00 -0.07 -0.06 0.00 3 6 0.02 0.02 0.00 -0.05 0.11 0.00 -0.01 0.00 0.00 4 1 -0.09 -0.01 0.00 -0.43 0.02 0.00 -0.45 -0.09 0.00 5 1 0.11 -0.08 0.00 0.06 -0.03 0.00 -0.33 0.36 0.00 6 6 -0.01 0.08 0.00 0.01 -0.02 0.00 0.10 0.05 0.00 7 1 0.41 0.11 0.01 0.09 -0.03 -0.01 -0.42 -0.03 -0.05 8 1 0.41 0.11 -0.01 0.09 -0.03 0.01 -0.42 -0.03 0.05 9 8 0.00 -0.05 0.00 -0.01 0.02 0.00 -0.01 -0.05 0.00 10 1 -0.45 0.59 0.00 0.03 -0.04 0.00 -0.26 0.31 0.00 16 17 18 A A A Frequencies -- 1487.1725 1540.8761 1734.5384 Red. masses -- 1.3163 1.0811 4.6829 Frc consts -- 1.7152 1.5123 8.3011 IR Inten -- 10.0344 5.3250 1.6938 Raman Activ -- 11.0278 10.3465 12.9136 Depolar (P) -- 0.5508 0.6166 0.1630 Depolar (U) -- 0.7103 0.7628 0.2803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.00 0.00 -0.01 0.00 0.42 -0.07 0.00 2 1 0.20 0.04 0.00 0.04 0.00 0.00 -0.28 -0.26 0.00 3 6 -0.04 0.03 0.00 -0.01 0.01 0.00 -0.37 0.11 0.00 4 1 0.48 0.14 0.00 0.04 0.02 0.00 0.41 0.34 0.00 5 1 0.37 -0.44 0.00 0.03 -0.04 0.00 0.05 -0.46 0.00 6 6 0.12 0.05 0.00 0.02 -0.08 0.00 -0.07 0.00 0.00 7 1 -0.34 -0.08 -0.09 -0.12 0.55 0.42 0.09 -0.03 -0.02 8 1 -0.34 -0.08 0.09 -0.12 0.55 -0.42 0.09 -0.03 0.02 9 8 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 10 1 -0.18 0.22 0.00 -0.03 0.03 0.00 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 2976.3557 2995.4559 3154.0467 Red. masses -- 1.0548 1.1072 1.0606 Frc consts -- 5.5052 5.8536 6.2161 IR Inten -- 49.3190 68.2841 11.7706 Raman Activ -- 113.2907 68.0762 71.4782 Depolar (P) -- 0.0636 0.7500 0.1076 Depolar (U) -- 0.1196 0.8571 0.1943 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 -0.01 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.14 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 0.00 4 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.18 0.80 0.00 5 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.42 -0.37 0.00 6 6 0.00 0.07 0.00 0.00 0.00 0.10 0.00 0.00 0.00 7 1 0.00 -0.39 0.59 0.01 0.42 -0.56 0.00 0.01 -0.01 8 1 0.00 -0.39 -0.58 -0.01 -0.42 -0.57 0.00 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3177.3628 3237.7821 3760.8469 Red. masses -- 1.0921 1.1140 1.0664 Frc consts -- 6.4957 6.8805 8.8865 IR Inten -- 2.9554 17.4580 13.7235 Raman Activ -- 94.1228 69.0316 122.9258 Depolar (P) -- 0.2917 0.5500 0.3082 Depolar (U) -- 0.4516 0.7097 0.4712 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 1 -0.19 0.95 0.00 -0.03 0.16 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 0.00 -0.05 -0.09 0.00 0.00 0.00 0.00 4 1 0.05 -0.19 0.00 -0.13 0.51 0.00 0.00 0.00 0.00 5 1 -0.05 -0.04 0.00 0.64 0.53 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.82 -0.57 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 58.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 52.50918 432.21258 473.41032 X 0.99985 0.01716 -0.00009 Y -0.01716 0.99985 0.00000 Z 0.00009 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.64950 0.20040 0.18296 Rotational constants (GHZ): 34.37001 4.17559 3.81221 1 imaginary frequencies ignored. Zero-point vibrational energy 221755.8 (Joules/Mol) 53.00090 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 392.66 435.17 706.90 809.45 1297.61 (Kelvin) 1337.07 1468.21 1513.37 1550.60 1610.41 1799.02 1833.79 1895.61 2068.93 2139.71 2216.97 2495.61 4282.31 4309.79 4537.96 4571.51 4658.44 5411.01 Zero-point correction= 0.084462 (Hartree/Particle) Thermal correction to Energy= 0.088850 Thermal correction to Enthalpy= 0.089794 Thermal correction to Gibbs Free Energy= 0.058033 Sum of electronic and zero-point Energies= -193.021040 Sum of electronic and thermal Energies= -193.016652 Sum of electronic and thermal Enthalpies= -193.015708 Sum of electronic and thermal Free Energies= -193.047470 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.754 14.681 66.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 23.889 Vibrational 53.977 8.719 4.862 Vibration 1 0.676 1.723 1.578 Vibration 2 0.694 1.669 1.403 Vibration 3 0.847 1.269 0.680 Vibration 4 0.918 1.112 0.519 Q Log10(Q) Ln(Q) Total Bot 0.202708D-26 -26.693130 -61.463203 Total V=0 0.143468D+13 12.156756 27.991966 Vib (Bot) 0.314320D-38 -38.502629 -88.655579 Vib (Bot) 1 0.707091D+00 -0.150525 -0.346596 Vib (Bot) 2 0.627899D+00 -0.202110 -0.465375 Vib (Bot) 3 0.337078D+00 -0.472270 -1.087442 Vib (Bot) 4 0.275560D+00 -0.559784 -1.288951 Vib (V=0) 0.222463D+01 0.347258 0.799590 Vib (V=0) 1 0.136601D+01 0.135455 0.311896 Vib (V=0) 2 0.130266D+01 0.114830 0.264406 Vib (V=0) 3 0.110301D+01 0.042580 0.098043 Vib (V=0) 4 0.107091D+01 0.029751 0.068505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173807D+08 7.240067 16.670871 Rotational 0.371049D+05 4.569432 10.521505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003582 0.000067762 0.000000096 2 1 -0.000008345 -0.000012242 0.000000105 3 6 0.000017196 -0.000080027 -0.000000105 4 1 0.000005207 0.000030251 -0.000000018 5 1 -0.000012334 0.000025502 0.000000021 6 6 0.000024687 0.000015250 0.000000203 7 1 -0.000008448 -0.000009755 -0.000001321 8 1 -0.000008425 -0.000009504 0.000001196 9 8 -0.000016147 -0.000016202 -0.000000666 10 1 0.000010191 -0.000011036 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080027 RMS 0.000022503 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000068( 11) 0.000000( 21) 2 H -0.000008( 2) -0.000012( 12) 0.000000( 22) 3 C 0.000017( 3) -0.000080( 13) 0.000000( 23) 4 H 0.000005( 4) 0.000030( 14) 0.000000( 24) 5 H -0.000012( 5) 0.000026( 15) 0.000000( 25) 6 C 0.000025( 6) 0.000015( 16) 0.000000( 26) 7 H -0.000008( 7) -0.000010( 17) -0.000001( 27) 8 H -0.000008( 8) -0.000010( 18) 0.000001( 28) 9 O -0.000016( 9) -0.000016( 19) -0.000001( 29) 10 H 0.000010( 10) -0.000011( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000080027 RMS 0.000022503 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 --- -0.00155 0.00400 0.00896 0.02106 0.03256 Eigenvalues --- 0.04743 0.05829 0.07176 0.07588 0.08328 Eigenvalues --- 0.11949 0.12013 0.15548 0.19447 0.19630 Eigenvalues --- 0.29087 0.41566 0.58624 0.68084 0.74218 Eigenvalues --- 0.80641 0.94845 1.00817 1.49819 Eigenvalue 1 out of range, new value = 0.001545 Eigenvector: 1 X1 0.00000 Y1 0.00001 Z1 -0.15553 X2 0.00000 Y2 0.00004 Z2 -0.52121 X3 0.00000 Y3 -0.00001 Z3 0.15147 X4 0.00000 Y4 -0.00003 Z4 0.50490 X5 0.00000 Y5 0.00000 Z5 0.03090 X6 -0.00001 Y6 0.00001 Z6 -0.12792 X7 -0.25110 Y7 0.10785 Z7 -0.29205 X8 0.25107 Y8 -0.10779 Z8 -0.29209 X9 0.00001 Y9 -0.00003 Z9 0.27364 X10 0.00003 Y10 -0.00001 Z10 0.11889 Angle between quadratic step and forces= 65.89 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -0.000006 -0.000017 0.000000 0.000008 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.38743 0.00000 0.00000 -0.00003 -0.00003 0.38741 Y1 1.37189 0.00007 0.00000 0.00008 0.00007 1.37196 Z1 0.00013 0.00000 0.00000 0.00002 0.00000 0.00013 X2 2.44336 -0.00001 0.00000 -0.00005 -0.00004 2.44332 Y2 1.46220 -0.00001 0.00000 -0.00011 -0.00011 1.46209 Z2 0.00013 0.00000 0.00000 0.00009 0.00005 0.00018 X3 -0.98607 0.00002 0.00000 0.00001 0.00002 -0.98605 Y3 3.48100 -0.00008 0.00000 0.00003 0.00002 3.48103 Z3 0.00030 0.00000 0.00000 -0.00002 -0.00003 0.00028 X4 -3.04355 0.00001 0.00000 0.00002 0.00002 -3.04352 Y4 3.44967 0.00003 0.00000 0.00051 0.00051 3.45018 Z4 0.00031 0.00000 0.00000 -0.00008 -0.00007 0.00024 X5 -0.10407 -0.00001 0.00000 -0.00014 -0.00013 -0.10420 Y5 5.33412 0.00003 0.00000 0.00017 0.00016 5.33428 Z5 0.00044 0.00000 0.00000 0.00002 0.00000 0.00045 X6 -0.66736 0.00002 0.00000 0.00004 0.00004 -0.66732 Y6 -1.27735 0.00002 0.00000 -0.00003 -0.00004 -1.27739 Z6 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00007 X7 -1.87372 -0.00001 0.00000 0.00001 0.00002 -1.87370 Y7 -1.56674 -0.00001 0.00000 -0.00021 -0.00021 -1.56695 Z7 1.67505 0.00000 0.00000 -0.00003 -0.00003 1.67502 X8 -1.87387 -0.00001 0.00000 -0.00009 -0.00010 -1.87397 Y8 -1.56644 -0.00001 0.00000 -0.00014 -0.00015 -1.56659 Z8 -1.67512 0.00000 0.00000 0.00009 0.00008 -1.67503 X9 1.41321 -0.00002 0.00000 0.00001 0.00001 1.41322 Y9 -2.98478 -0.00002 0.00000 -0.00009 -0.00009 -2.98487 Z9 -0.00031 0.00000 0.00000 -0.00008 -0.00011 -0.00042 X10 0.74210 0.00001 0.00000 0.00017 0.00017 0.74227 Y10 -4.68776 -0.00001 0.00000 -0.00016 -0.00016 -4.68792 Z10 -0.00060 0.00000 0.00000 0.00013 0.00011 -0.00050 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.806669D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 02:21:32 2010.