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= 3336. 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; --------------------------------------- 1,2-Ethanediol(Ethylene glycol, Glycol) --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.26357 0.37543 0.60593 H 1.36372 0.38963 0.56799 H -0.08724 1.418 0.56092 C -0.26303 -0.37581 -0.60593 H -1.36314 -0.39148 -0.56698 H 0.08918 -1.41793 -0.56192 O -0.22126 -0.30049 1.75977 H 0.11621 0.16401 2.53938 O 0.21973 0.30158 -1.75977 H -0.10972 -0.16866 -2.53937 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 0.263571 0.375429 0.605935 2 1 0 1.363716 0.389634 0.567990 3 1 0 -0.087242 1.417998 0.560918 4 6 0 -0.263027 -0.375814 -0.605934 5 1 0 -1.363142 -0.391477 -0.566981 6 1 0 0.089178 -1.417932 -0.561920 7 8 0 -0.221261 -0.300493 1.759772 8 1 0 0.116214 0.164007 2.539375 9 8 0 0.219728 0.301584 -1.759774 10 1 0 -0.109718 -0.168656 -2.539371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100891 0.000000 3 H 1.100929 1.778444 0.000000 4 C 1.519966 2.147161 2.147138 0.000000 5 H 2.147107 3.055167 2.484809 1.100915 0.000000 6 H 2.147193 2.483633 3.055223 1.100907 1.778445 7 O 1.422417 2.099707 2.099624 2.367273 2.593443 8 H 1.950540 2.343828 2.351208 3.213751 3.485183 9 O 2.367267 2.595178 2.593496 1.422416 2.099659 10 H 3.213771 3.484019 3.482782 1.950538 2.347561 6 7 8 9 10 6 H 0.000000 7 O 2.595244 0.000000 8 H 3.481565 0.968210 0.000000 9 O 2.099674 3.597801 4.302596 0.000000 10 H 2.347459 4.302610 5.094642 0.968211 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] 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 0.576255 -0.495483 -0.000151 2 1 0 0.495434 -1.139329 0.889170 3 1 0 0.493754 -1.139455 -0.889273 4 6 0 -0.576256 0.495482 0.000817 5 1 0 -0.494359 1.140436 -0.887632 6 1 0 -0.494831 1.138347 0.890812 7 8 0 1.779572 0.263002 -0.001464 8 1 0 2.521960 -0.358453 0.007718 9 8 0 -1.779569 -0.263007 -0.000418 10 1 0 -2.521978 0.358492 0.000269 --------------------------------------------------------------------- Rotational constants (GHZ): 30.3763532 3.9976428 3.6975055 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.088965037044 -0.936326575748 -0.000285406702 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 1.088965037044 -0.936326575748 -0.000285406702 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 1.088965037044 -0.936326575748 -0.000285406702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.088965037044 -0.936326575748 -0.000285406702 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.936235271293 -2.153019539870 1.680287399958 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 0.936235271293 -2.153019539870 1.680287399958 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.933059836835 -2.153258828079 -1.680482523385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.933059836835 -2.153258828079 -1.680482523385 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -1.088966786401 0.936325944239 0.001543093380 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -1.088966786401 0.936325944239 0.001543093380 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -1.088966786401 0.936325944239 0.001543093380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -1.088966786401 0.936325944239 0.001543093380 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.934203041831 2.155112620706 -1.677382004714 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 -0.934203041831 2.155112620706 -1.677382004714 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -0.935095381860 2.151163663896 1.683389928167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -0.935095381860 2.151163663896 1.683389928167 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 17 S 6 bf 39 - 39 3.362903665927 0.497001970583 -0.002766679650 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 O7 Shell 18 SP 3 bf 40 - 43 3.362903665927 0.497001970583 -0.002766679650 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 O7 Shell 19 SP 1 bf 44 - 47 3.362903665927 0.497001970583 -0.002766679650 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 20 D 1 bf 48 - 53 3.362903665927 0.497001970583 -0.002766679650 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 4.765814026534 -0.677377371785 0.014585615041 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 4.765814026534 -0.677377371785 0.014585615041 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 23 S 6 bf 56 - 56 -3.362897804374 -0.497010562439 -0.000789966879 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 -3.362897804374 -0.497010562439 -0.000789966879 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 -3.362897804374 -0.497010562439 -0.000789966879 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 26 D 1 bf 65 - 70 -3.362897804374 -0.497010562439 -0.000789966879 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -4.765847107250 0.677451979036 0.000508637097 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 -4.765847107250 0.677451979036 0.000508637097 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0891720787 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) (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) 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= 4192491. 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) = -230.235715568 A.U. after 11 cycles Convg = 0.6301D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 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. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 164 with in-core refinement. Isotropic polarizability for W= 0.000000 29.45 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14311 -19.14311 -10.22648 -10.22625 -1.02033 Alpha occ. eigenvalues -- -1.00945 -0.73386 -0.60179 -0.53205 -0.47747 Alpha occ. eigenvalues -- -0.47651 -0.40739 -0.39075 -0.35161 -0.32066 Alpha occ. eigenvalues -- -0.26748 -0.26507 Alpha virt. eigenvalues -- 0.06046 0.08755 0.13632 0.15395 0.16377 Alpha virt. eigenvalues -- 0.19740 0.21250 0.23600 0.26132 0.52663 Alpha virt. eigenvalues -- 0.57324 0.58268 0.59242 0.65421 0.71592 Alpha virt. eigenvalues -- 0.78726 0.80005 0.84590 0.85411 0.87299 Alpha virt. eigenvalues -- 0.90865 0.93975 0.98384 0.98435 1.01996 Alpha virt. eigenvalues -- 1.04854 1.07745 1.31555 1.35397 1.40645 Alpha virt. eigenvalues -- 1.47427 1.48457 1.64764 1.71916 1.75865 Alpha virt. eigenvalues -- 1.76220 1.85452 1.93976 1.99337 2.07404 Alpha virt. eigenvalues -- 2.07801 2.11534 2.29380 2.34411 2.44526 Alpha virt. eigenvalues -- 2.45954 2.46633 2.52300 2.58044 2.85278 Alpha virt. eigenvalues -- 2.89047 3.65288 3.84597 4.19836 4.43564 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14311 -19.14311 -10.22648 -10.22625 -1.02033 1 1 C 1S -0.00001 0.00000 0.70238 -0.70196 -0.06313 2 2S -0.00016 0.00022 0.03467 -0.03510 0.11827 3 2PX -0.00021 0.00016 0.00038 -0.00029 0.04474 4 2PY -0.00015 0.00020 0.00018 -0.00035 0.04245 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00218 -0.00078 -0.00841 0.01539 0.05483 7 3PX 0.00053 -0.00006 -0.00042 -0.00240 -0.00378 8 3PY 0.00098 -0.00028 0.00051 0.00174 -0.00436 9 3PZ -0.00001 0.00000 0.00000 0.00000 0.00002 10 4XX -0.00016 0.00011 -0.00644 0.00602 0.01120 11 4YY -0.00005 0.00009 -0.00649 0.00612 -0.00047 12 4ZZ -0.00004 0.00000 -0.00637 0.00620 -0.00591 13 4XY -0.00007 0.00013 0.00021 -0.00008 0.00743 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 H 1S -0.00001 0.00007 -0.00013 -0.00014 0.02125 17 2S -0.00002 -0.00005 0.00203 -0.00188 0.00106 18 3 H 1S -0.00001 0.00008 -0.00013 -0.00014 0.02123 19 2S -0.00003 -0.00005 0.00203 -0.00188 0.00102 20 4 C 1S 0.00001 0.00000 0.70178 0.70257 -0.06313 21 2S 0.00018 0.00021 0.03464 0.03513 0.11827 22 2PX -0.00022 -0.00015 -0.00038 -0.00029 -0.04474 23 2PY -0.00016 -0.00018 -0.00018 -0.00035 -0.04245 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 25 3S -0.00223 -0.00060 -0.00840 -0.01540 0.05483 26 3PX 0.00054 0.00002 0.00042 -0.00240 0.00378 27 3PY 0.00100 0.00020 -0.00051 0.00174 0.00436 28 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 29 4XX 0.00017 0.00009 -0.00644 -0.00603 0.01120 30 4YY 0.00006 0.00009 -0.00648 -0.00612 -0.00047 31 4ZZ 0.00004 -0.00001 -0.00636 -0.00620 -0.00591 32 4XY 0.00008 0.00012 0.00021 0.00008 0.00743 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 35 5 H 1S 0.00001 0.00007 -0.00013 0.00014 0.02124 36 2S 0.00002 -0.00006 0.00203 0.00188 0.00104 37 6 H 1S 0.00001 0.00007 -0.00013 0.00014 0.02125 38 2S 0.00002 -0.00005 0.00203 0.00188 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0.00000 0.00012 -0.04102 0.50104 41 2PX -0.00006 0.00000 -0.00005 0.00000 0.00000 42 2PY 0.00019 0.00000 0.00019 0.00000 0.00000 43 2PZ 0.00039 0.00000 0.00039 0.00000 0.00000 44 3S 0.00223 -0.00007 0.00220 -0.04017 0.43466 45 3PX 0.00024 -0.00012 0.00030 0.00000 0.00000 46 3PY 0.00101 0.00000 0.00101 0.00000 0.00000 47 3PZ 0.00224 -0.00005 0.00225 0.00000 0.00000 48 4XX -0.00011 0.00000 -0.00011 -0.00071 0.00630 49 4YY -0.00004 0.00000 -0.00004 -0.00042 -0.00327 50 4ZZ -0.00002 0.00000 -0.00001 -0.00037 -0.00583 51 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 52 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S -0.00002 0.00000 -0.00002 -0.00107 0.01909 55 2S -0.00024 0.00001 -0.00024 0.00107 -0.01346 56 9 O 1S -0.00004 0.00000 -0.00004 0.00000 0.00000 57 2S 0.00033 -0.00002 0.00033 0.00000 0.00000 58 2PX -0.00101 -0.00004 -0.00101 0.00000 0.00000 59 2PY -0.00298 -0.00010 -0.00296 0.00000 0.00000 60 2PZ -0.00337 -0.00011 -0.00339 0.00000 0.00000 61 3S 0.00801 -0.00004 0.00803 0.00000 0.00000 62 3PX -0.00279 -0.00079 -0.00277 0.00000 0.00000 63 3PY -0.01145 -0.00262 -0.01137 0.00000 0.00000 64 3PZ -0.01526 -0.00329 -0.01535 0.00000 0.00000 65 4XX -0.00024 -0.00001 -0.00024 0.00000 0.00000 66 4YY -0.00048 -0.00001 -0.00048 0.00000 0.00000 67 4ZZ -0.00002 0.00000 -0.00002 0.00000 0.00000 68 4XY 0.00004 0.00004 0.00004 0.00000 0.00000 69 4XZ 0.00011 0.00003 0.00011 0.00000 0.00000 70 4YZ -0.00009 0.00000 -0.00010 0.00000 0.00000 71 10 H 1S -0.00088 -0.00002 -0.00088 0.00000 0.00000 72 2S -0.00278 -0.00038 -0.00278 0.00000 0.00000 41 42 43 44 45 41 2PX 0.52733 42 2PY 0.00000 0.65437 43 2PZ 0.00000 0.00000 0.83973 44 3S 0.00000 0.00000 0.00000 0.74958 45 3PX 0.13901 0.00000 0.00000 0.00000 0.14774 46 3PY 0.00000 0.21218 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.31678 0.00000 0.00000 48 4XX 0.00000 0.00000 0.00000 0.00660 0.00000 49 4YY 0.00000 0.00000 0.00000 -0.01780 0.00000 50 4ZZ 0.00000 0.00000 0.00000 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0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 -0.00003 -0.00008 46 47 48 49 50 46 3PY 0.27547 47 3PZ 0.00000 0.47731 48 4XX 0.00000 0.00000 0.00096 49 4YY 0.00000 0.00000 0.00011 0.00432 50 4ZZ 0.00000 0.00000 -0.00004 -0.00002 0.00041 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.04964 0.00001 0.00249 0.00584 -0.00054 55 2S 0.02431 0.00000 0.00109 0.00427 -0.00006 56 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.00002 0.00000 0.00000 0.00000 0.00000 62 3PX -0.00004 0.00000 -0.00001 0.00000 0.00000 63 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4XY 0.00243 52 4XZ 0.00000 0.00013 53 4YZ 0.00000 0.00000 0.00177 54 8 H 1S 0.00599 0.00000 0.00000 0.19856 55 2S 0.00059 0.00000 0.00000 0.06542 0.06373 56 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 62 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00001 56 57 58 59 60 56 9 O 1S 2.07478 57 2S -0.04102 0.50104 58 2PX 0.00000 0.00000 0.52733 59 2PY 0.00000 0.00000 0.00000 0.65435 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.83975 61 3S -0.04017 0.43466 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.13900 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.21217 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.31679 65 4XX -0.00071 0.00630 0.00000 0.00000 0.00000 66 4YY -0.00042 -0.00327 0.00000 0.00000 0.00000 67 4ZZ -0.00037 -0.00583 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 -0.00107 0.01909 0.05108 0.03877 0.00000 72 2S 0.00107 -0.01346 0.01584 0.01152 0.00000 61 62 63 64 65 61 3S 0.74959 62 3PX 0.00000 0.14773 63 3PY 0.00000 0.00000 0.27545 64 3PZ 0.00000 0.00000 0.00000 0.47734 65 4XX 0.00660 0.00000 0.00000 0.00000 0.00096 66 4YY -0.01780 0.00000 0.00000 0.00000 0.00011 67 4ZZ -0.00756 0.00000 0.00000 0.00000 -0.00004 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 0.00019 0.05278 0.04964 0.00000 0.00249 72 2S -0.06087 0.02630 0.02432 0.00000 0.00109 66 67 68 69 70 66 4YY 0.00432 67 4ZZ -0.00002 0.00041 68 4XY 0.00000 0.00000 0.00243 69 4XZ 0.00000 0.00000 0.00000 0.00013 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00177 71 10 H 1S 0.00585 -0.00054 0.00599 0.00000 0.00000 72 2S 0.00427 -0.00006 0.00059 0.00000 0.00000 71 72 71 10 H 1S 0.19856 72 2S 0.06542 0.06373 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.69356 3 2PX 0.61064 4 2PY 0.69246 5 2PZ 0.74562 6 3S 0.52079 7 3PX 0.16092 8 3PY 0.25255 9 3PZ 0.32052 10 4XX 0.00082 11 4YY -0.00173 12 4ZZ 0.00504 13 4XY 0.01761 14 4XZ 0.00889 15 4YZ 0.01860 16 2 H 1S 0.53619 17 2S 0.33163 18 3 H 1S 0.53616 19 2S 0.33152 20 4 C 1S 1.99195 21 2S 0.69356 22 2PX 0.61064 23 2PY 0.69246 24 2PZ 0.74561 25 3S 0.52079 26 3PX 0.16092 27 3PY 0.25255 28 3PZ 0.32051 29 4XX 0.00082 30 4YY -0.00173 31 4ZZ 0.00504 32 4XY 0.01761 33 4XZ 0.00889 34 4YZ 0.01860 35 5 H 1S 0.53617 36 2S 0.33151 37 6 H 1S 0.53619 38 2S 0.33164 39 7 O 1S 1.99245 40 2S 0.89824 41 2PX 0.80637 42 2PY 0.95530 43 2PZ 1.16091 44 3S 0.98837 45 3PX 0.42531 46 3PY 0.59565 47 3PZ 0.77363 48 4XX 0.02036 49 4YY 0.00094 50 4ZZ -0.01420 51 4XY 0.01490 52 4XZ 0.00152 53 4YZ 0.00274 54 8 H 1S 0.48052 55 2S 0.12326 56 9 O 1S 1.99245 57 2S 0.89824 58 2PX 0.80636 59 2PY 0.95528 60 2PZ 1.16093 61 3S 0.98837 62 3PX 0.42530 63 3PY 0.59564 64 3PZ 0.77365 65 4XX 0.02036 66 4YY 0.00095 67 4ZZ -0.01420 68 4XY 0.01490 69 4XZ 0.00152 70 4YZ 0.00274 71 10 H 1S 0.48052 72 2S 0.12326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849594 0.360175 0.360324 0.372474 -0.040972 -0.040850 2 H 0.360175 0.643177 -0.057521 -0.040689 0.007504 -0.010254 3 H 0.360324 -0.057521 0.643229 -0.041137 -0.010216 0.007511 4 C 0.372474 -0.040689 -0.041137 4.849601 0.360368 0.360129 5 H -0.040972 0.007504 -0.010216 0.360368 0.643089 -0.057523 6 H -0.040850 -0.010254 0.007511 0.360129 -0.057523 0.643326 7 O 0.240744 -0.036078 -0.036310 -0.047725 0.005933 0.005978 8 H -0.022224 -0.004169 -0.003934 0.006684 -0.000249 -0.000252 9 O -0.047724 0.005922 0.005989 0.240741 -0.036206 -0.036184 10 H 0.006684 -0.000250 -0.000251 -0.022224 -0.004047 -0.004055 7 8 9 10 1 C 0.240744 -0.022224 -0.047724 0.006684 2 H -0.036078 -0.004169 0.005922 -0.000250 3 H -0.036310 -0.003934 0.005989 -0.000251 4 C -0.047725 0.006684 0.240741 -0.022224 5 H 0.005933 -0.000249 -0.036206 -0.004047 6 H 0.005978 -0.000252 -0.036184 -0.004055 7 O 8.254144 0.234880 0.001041 -0.000110 8 H 0.234880 0.393142 -0.000110 0.000007 9 O 0.001041 -0.000110 8.254146 0.234880 10 H -0.000110 0.000007 0.234880 0.393142 Mulliken atomic charges: 1 1 C -0.038224 2 H 0.132182 3 H 0.132315 4 C -0.038222 5 H 0.132318 6 H 0.132174 7 O -0.622497 8 H 0.396225 9 O -0.622496 10 H 0.396225 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.226272 2 H 0.000000 3 H 0.000000 4 C 0.226270 5 H 0.000000 6 H 0.000000 7 O -0.226271 8 H 0.000000 9 O -0.226271 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.513981 2 H -0.086892 3 H -0.087073 4 C 0.513982 5 H -0.086890 6 H -0.087083 7 O -0.582776 8 H 0.242765 9 O -0.582779 10 H 0.242766 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340016 2 H 0.000000 3 H 0.000000 4 C 0.340008 5 H 0.000000 6 H 0.000000 7 O -0.340012 8 H 0.000000 9 O -0.340013 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.9048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0191 Tot= 0.0191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4427 YY= -24.7862 ZZ= -25.1464 XY= -6.9853 XZ= 0.0424 YZ= -0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6824 YY= -1.6611 ZZ= -2.0213 XY= -6.9853 XZ= 0.0424 YZ= -0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= 0.0000 ZZZ= 0.0061 XYY= -0.0001 XXY= 0.0006 XXZ= 0.1251 XZZ= 0.0004 YZZ= 0.0000 YYZ= 0.0003 XYZ= -0.0156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5521 YYYY= -67.1889 ZZZZ= -36.0216 XXXY= -31.7197 XXXZ= 0.2905 YYYX= -0.2976 YYYZ= -0.0119 ZZZX= 0.0201 ZZZY= -0.0045 XXYY= -58.6176 XXZZ= -57.0840 YYZZ= -16.1823 XXYZ= -0.0371 YYXZ= 0.0108 ZZXY= -0.6960 N-N= 1.300891720787D+02 E-N=-8.001145247410D+02 KE= 2.282532573255D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14311 29.02778 2 (A)--O -19.14311 29.03024 3 (A)--O -10.22648 15.88358 4 (A)--O -10.22625 15.88923 5 (A)--O -1.02033 2.45056 6 (A)--O -1.00945 2.56158 7 (A)--O -0.73386 1.68291 8 (A)--O -0.60179 1.59825 9 (A)--O -0.53205 1.62216 10 (A)--O -0.47747 1.68361 11 (A)--O -0.47651 1.10034 12 (A)--O -0.40739 1.88396 13 (A)--O -0.39075 1.36523 14 (A)--O -0.35161 2.23700 15 (A)--O -0.32066 1.84219 16 (A)--O -0.26748 1.98075 17 (A)--O -0.26507 2.28726 18 (A)--V 0.06046 1.31178 19 (A)--V 0.08755 1.13451 20 (A)--V 0.13632 1.11643 21 (A)--V 0.15395 0.94786 22 (A)--V 0.16377 1.18784 23 (A)--V 0.19740 1.86095 24 (A)--V 0.21250 1.15323 25 (A)--V 0.23600 1.94614 26 (A)--V 0.26132 2.15896 27 (A)--V 0.52663 1.84091 28 (A)--V 0.57324 2.26368 29 (A)--V 0.58268 2.42450 30 (A)--V 0.59242 1.78244 31 (A)--V 0.65421 2.61745 32 (A)--V 0.71592 2.46609 33 (A)--V 0.78726 2.48758 34 (A)--V 0.80005 2.82330 35 (A)--V 0.84590 2.59598 36 (A)--V 0.85411 2.48940 37 (A)--V 0.87299 2.65003 38 (A)--V 0.90865 3.00300 39 (A)--V 0.93975 2.59693 40 (A)--V 0.98384 2.87248 41 (A)--V 0.98435 3.37962 42 (A)--V 1.01996 3.04343 43 (A)--V 1.04854 3.02783 44 (A)--V 1.07745 2.90878 45 (A)--V 1.31555 2.89410 46 (A)--V 1.35397 2.78082 47 (A)--V 1.40645 2.50228 48 (A)--V 1.47427 2.69049 49 (A)--V 1.48457 2.67992 50 (A)--V 1.64764 2.89582 51 (A)--V 1.71916 2.79082 52 (A)--V 1.75865 2.78369 53 (A)--V 1.76220 2.79701 54 (A)--V 1.85452 3.06894 55 (A)--V 1.93976 3.40673 56 (A)--V 1.99337 3.58669 57 (A)--V 2.07404 3.34369 58 (A)--V 2.07801 3.37995 59 (A)--V 2.11534 3.97807 60 (A)--V 2.29380 3.53708 61 (A)--V 2.34411 3.64174 62 (A)--V 2.44526 3.75297 63 (A)--V 2.45954 3.75064 64 (A)--V 2.46633 3.75255 65 (A)--V 2.52300 3.92002 66 (A)--V 2.58044 4.29285 67 (A)--V 2.85278 4.51851 68 (A)--V 2.89047 4.59094 69 (A)--V 3.65288 10.13663 70 (A)--V 3.84597 10.54721 71 (A)--V 4.19836 10.17884 72 (A)--V 4.43564 10.29592 Total kinetic energy from orbitals= 2.282532573255D+02 Exact polarizability: 34.791 -1.170 28.575 0.026 -0.009 24.985 Approx polarizability: 41.451 0.485 38.675 0.034 -0.021 32.930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048430 0.000090608 -0.000000899 2 1 -0.000046878 -0.000020496 0.000023865 3 1 0.000012059 -0.000045442 0.000032426 4 6 -0.000063622 -0.000079807 0.000001096 5 1 0.000045515 0.000013297 -0.000027857 6 1 -0.000005801 0.000049373 -0.000028409 7 8 0.000042649 -0.000023745 0.000094588 8 1 -0.000039704 0.000008887 0.000019476 9 8 -0.000001102 -0.000006530 -0.000095006 10 1 0.000008453 0.000013855 -0.000019280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095006 RMS 0.000043511 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000048( 1) 0.000091( 11) -0.000001( 21) 2 H -0.000047( 2) -0.000020( 12) 0.000024( 22) 3 H 0.000012( 3) -0.000045( 13) 0.000032( 23) 4 C -0.000064( 4) -0.000080( 14) 0.000001( 24) 5 H 0.000046( 5) 0.000013( 15) -0.000028( 25) 6 H -0.000006( 6) 0.000049( 16) -0.000028( 26) 7 O 0.000043( 7) -0.000024( 17) 0.000095( 27) 8 H -0.000040( 8) 0.000009( 18) 0.000019( 28) 9 O -0.000001( 9) -0.000007( 19) -0.000095( 29) 10 H 0.000008( 10) 0.000014( 20) -0.000019( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000095006 RMS 0.000043511 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0891720787 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 130.0891720787 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= 4192441. SCF Done: E(RB+HF-LYP) = -230.235777708 A.U. after 8 cycles Convg = 0.6209D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 29.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14740 -19.13884 -10.22781 -10.22493 -1.02172 Alpha occ. eigenvalues -- -1.00809 -0.73390 -0.60179 -0.53226 -0.47732 Alpha occ. eigenvalues -- -0.47654 -0.40748 -0.39073 -0.35178 -0.32037 Alpha occ. eigenvalues -- -0.27013 -0.26242 Alpha virt. eigenvalues -- 0.05915 0.08863 0.13626 0.15392 0.16388 Alpha virt. eigenvalues -- 0.19744 0.21253 0.23607 0.26135 0.52661 Alpha virt. eigenvalues -- 0.57310 0.58280 0.59239 0.65423 0.71593 Alpha virt. eigenvalues -- 0.78607 0.80103 0.84582 0.85423 0.87306 Alpha virt. eigenvalues -- 0.90860 0.93968 0.98345 0.98419 1.02042 Alpha virt. eigenvalues -- 1.04865 1.07762 1.31552 1.35399 1.40645 Alpha virt. eigenvalues -- 1.47419 1.48464 1.64765 1.71872 1.75902 Alpha virt. eigenvalues -- 1.76228 1.85451 1.93976 1.99331 2.07405 Alpha virt. eigenvalues -- 2.07799 2.11537 2.29381 2.34407 2.44461 Alpha virt. eigenvalues -- 2.45962 2.46688 2.52305 2.58045 2.85259 Alpha virt. eigenvalues -- 2.89066 3.65277 3.84607 4.19835 4.43565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858192 0.360197 0.360344 0.372349 -0.041545 -0.041424 2 H 0.360197 0.641770 -0.057286 -0.040119 0.007506 -0.010257 3 H 0.360344 -0.057286 0.641797 -0.040552 -0.010219 0.007512 4 C 0.372349 -0.040119 -0.040552 4.841458 0.360313 0.360079 5 H -0.041545 0.007506 -0.010219 0.360313 0.644545 -0.057774 6 H -0.041424 -0.010257 0.007512 0.360079 -0.057774 0.644777 7 O 0.237983 -0.036105 -0.036331 -0.046881 0.005834 0.005878 8 H -0.022828 -0.004221 -0.003988 0.006735 -0.000254 -0.000257 9 O -0.048568 0.006025 0.006091 0.243417 -0.036179 -0.036159 10 H 0.006632 -0.000245 -0.000247 -0.021636 -0.003994 -0.004002 7 8 9 10 1 C 0.237983 -0.022828 -0.048568 0.006632 2 H -0.036105 -0.004221 0.006025 -0.000245 3 H -0.036331 -0.003988 0.006091 -0.000247 4 C -0.046881 0.006735 0.243417 -0.021636 5 H 0.005834 -0.000254 -0.036179 -0.003994 6 H 0.005878 -0.000257 -0.036159 -0.004002 7 O 8.259418 0.233419 0.001041 -0.000108 8 H 0.233419 0.400239 -0.000112 0.000007 9 O 0.001041 -0.000112 8.248953 0.236253 10 H -0.000108 0.000007 0.236253 0.386202 Mulliken atomic charges: 1 1 C -0.041332 2 H 0.132734 3 H 0.132878 4 C -0.035163 5 H 0.131766 6 H 0.131626 7 O -0.624148 8 H 0.391261 9 O -0.620763 10 H 0.401139 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.224281 2 H 0.000000 3 H 0.000000 4 C 0.228230 5 H 0.000000 6 H 0.000000 7 O -0.232887 8 H 0.000000 9 O -0.219624 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.513580 2 H -0.086184 3 H -0.086353 4 C 0.514248 5 H -0.087566 6 H -0.087755 7 O -0.583079 8 H 0.234767 9 O -0.582328 10 H 0.250670 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341043 2 H 0.000000 3 H 0.000000 4 C 0.338926 5 H 0.000000 6 H 0.000000 7 O -0.348312 8 H 0.000000 9 O -0.331658 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.9057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1671 Y= 0.0057 Z= 0.0190 Tot= 0.1683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4436 YY= -24.7864 ZZ= -25.1465 XY= -6.9848 XZ= 0.0421 YZ= -0.0076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6819 YY= -1.6609 ZZ= -2.0210 XY= -6.9848 XZ= 0.0421 YZ= -0.0076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1684 YYY= 0.0061 ZZZ= 0.0060 XYY= -0.1166 XXY= 0.0829 XXZ= 0.1242 XZZ= -0.0607 YZZ= -0.0061 YYZ= 0.0002 XYZ= -0.0155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5669 YYYY= -67.1897 ZZZZ= -36.0220 XXXY= -31.7159 XXXZ= 0.2876 YYYX= -0.2968 YYYZ= -0.0116 ZZZX= 0.0197 ZZZY= -0.0043 XXYY= -58.6187 XXZZ= -57.0847 YYZZ= -16.1825 XXYZ= -0.0364 YYXZ= 0.0105 ZZXY= -0.6958 N-N= 1.300891720787D+02 E-N=-8.001144110928D+02 KE= 2.282532815560D+02 Exact polarizability: 34.793 -1.170 28.575 0.027 -0.009 24.984 Approx polarizability: 41.458 0.484 38.678 0.035 -0.022 32.931 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001348949 -0.000556414 -0.000012732 2 1 0.000109426 0.000112427 -0.000054679 3 1 0.000116975 0.000098529 0.000065365 4 6 -0.001332862 -0.000339795 -0.000006814 5 1 0.000054163 0.000035217 -0.000002777 6 1 0.000054131 0.000034995 -0.000001349 7 8 0.001657565 0.000503078 0.000046398 8 1 -0.000355891 -0.000188270 -0.000035402 9 8 0.001472023 0.000502386 0.000003329 10 1 -0.000426581 -0.000202152 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657565 RMS 0.000574261 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0891720787 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 130.0891720787 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= 4192441. SCF Done: E(RB+HF-LYP) = -230.235777664 A.U. after 8 cycles Convg = 0.6207D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 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. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14740 -19.13884 -10.22781 -10.22493 -1.02172 Alpha occ. eigenvalues -- -1.00809 -0.73390 -0.60179 -0.53226 -0.47732 Alpha occ. eigenvalues -- -0.47654 -0.40748 -0.39073 -0.35178 -0.32037 Alpha occ. eigenvalues -- -0.27013 -0.26242 Alpha virt. eigenvalues -- 0.05915 0.08862 0.13626 0.15392 0.16388 Alpha virt. eigenvalues -- 0.19744 0.21253 0.23607 0.26135 0.52661 Alpha virt. eigenvalues -- 0.57310 0.58280 0.59239 0.65423 0.71593 Alpha virt. eigenvalues -- 0.78607 0.80103 0.84582 0.85423 0.87306 Alpha virt. eigenvalues -- 0.90860 0.93967 0.98345 0.98419 1.02042 Alpha virt. eigenvalues -- 1.04865 1.07762 1.31552 1.35399 1.40645 Alpha virt. eigenvalues -- 1.47419 1.48464 1.64765 1.71875 1.75864 Alpha virt. eigenvalues -- 1.76263 1.85451 1.93976 1.99331 2.07405 Alpha virt. eigenvalues -- 2.07799 2.11537 2.29381 2.34407 2.44462 Alpha virt. eigenvalues -- 2.45956 2.46693 2.52305 2.58045 2.85259 Alpha virt. eigenvalues -- 2.89066 3.65277 3.84607 4.19835 4.43565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.841451 0.360121 0.360273 0.372348 -0.040395 -0.040272 2 H 0.360121 0.644617 -0.057772 -0.041255 0.007506 -0.010257 3 H 0.360273 -0.057772 0.644696 -0.041718 -0.010219 0.007512 4 C 0.372348 -0.041255 -0.041718 4.858199 0.360391 0.360147 5 H -0.040395 0.007506 -0.010219 0.360391 0.641666 -0.057288 6 H -0.040272 -0.010257 0.007512 0.360147 -0.057288 0.641909 7 O 0.243419 -0.036050 -0.036286 -0.048568 0.006035 0.006080 8 H -0.021636 -0.004116 -0.003880 0.006632 -0.000245 -0.000247 9 O -0.046880 0.005822 0.005891 0.237981 -0.036230 -0.036207 10 H 0.006735 -0.000254 -0.000256 -0.022828 -0.004100 -0.004109 7 8 9 10 1 C 0.243419 -0.021636 -0.046880 0.006735 2 H -0.036050 -0.004116 0.005822 -0.000254 3 H -0.036286 -0.003880 0.005891 -0.000256 4 C -0.048568 0.006632 0.237981 -0.022828 5 H 0.006035 -0.000245 -0.036230 -0.004100 6 H 0.006080 -0.000247 -0.036207 -0.004109 7 O 8.248951 0.236254 0.001041 -0.000112 8 H 0.236254 0.386201 -0.000108 0.000007 9 O 0.001041 -0.000108 8.259420 0.233418 10 H -0.000112 0.000007 0.233418 0.400240 Mulliken atomic charges: 1 1 C -0.035165 2 H 0.131638 3 H 0.131760 4 C -0.041329 5 H 0.132879 6 H 0.132729 7 O -0.620763 8 H 0.401139 9 O -0.624148 10 H 0.391260 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.228232 2 H 0.000000 3 H 0.000000 4 C 0.224279 5 H 0.000000 6 H 0.000000 7 O -0.219624 8 H 0.000000 9 O -0.232887 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.514247 2 H -0.087561 3 H -0.087752 4 C 0.513581 5 H -0.086174 6 H -0.086371 7 O -0.582325 8 H 0.250669 9 O -0.583081 10 H 0.234768 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338934 2 H 0.000000 3 H 0.000000 4 C 0.341035 5 H 0.000000 6 H 0.000000 7 O -0.331656 8 H 0.000000 9 O -0.348313 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.9057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1671 Y= -0.0056 Z= 0.0192 Tot= 0.1683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4436 YY= -24.7864 ZZ= -25.1465 XY= -6.9848 XZ= 0.0428 YZ= -0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6819 YY= -1.6609 ZZ= -2.0210 XY= -6.9848 XZ= 0.0428 YZ= -0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1669 YYY= -0.0062 ZZZ= 0.0063 XYY= 0.1163 XXY= -0.0817 XXZ= 0.1260 XZZ= 0.0614 YZZ= 0.0061 YYZ= 0.0004 XYZ= -0.0158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5670 YYYY= -67.1897 ZZZZ= -36.0220 XXXY= -31.7159 XXXZ= 0.2933 YYYX= -0.2968 YYYZ= -0.0121 ZZZX= 0.0204 ZZZY= -0.0047 XXYY= -58.6187 XXZZ= -57.0846 YYZZ= -16.1825 XXYZ= -0.0377 YYXZ= 0.0110 ZZXY= -0.6958 N-N= 1.300891720787D+02 E-N=-8.001144106437D+02 KE= 2.282532816161D+02 Exact polarizability: 34.793 -1.170 28.575 0.026 -0.009 24.984 Approx polarizability: 41.458 0.484 38.678 0.033 -0.021 32.931 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001333127 0.000339728 -0.000012974 2 1 -0.000057856 -0.000027913 0.000005341 3 1 -0.000050427 -0.000042453 0.000003722 4 6 0.001349186 0.000556389 -0.000004664 5 1 -0.000112873 -0.000105920 0.000058175 6 1 -0.000113545 -0.000105208 -0.000062062 7 8 -0.001472574 -0.000501655 0.000050965 8 1 0.000426878 0.000201626 -0.000039315 9 8 -0.001658074 -0.000502376 0.000001805 10 1 0.000356157 0.000187783 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658074 RMS 0.000574376 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0891720787 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 130.0891720787 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= 4192441. SCF Done: E(RB+HF-LYP) = -230.235766543 A.U. after 8 cycles Convg = 0.8471D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 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. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14346 -19.14277 -10.22770 -10.22505 -1.02036 Alpha occ. eigenvalues -- -1.00944 -0.73388 -0.60180 -0.53207 -0.47747 Alpha occ. eigenvalues -- -0.47654 -0.40740 -0.39074 -0.35161 -0.32066 Alpha occ. eigenvalues -- -0.26760 -0.26496 Alpha virt. eigenvalues -- 0.06036 0.08760 0.13602 0.15378 0.16408 Alpha virt. eigenvalues -- 0.19737 0.21266 0.23603 0.26131 0.52662 Alpha virt. eigenvalues -- 0.57303 0.58288 0.59241 0.65423 0.71591 Alpha virt. eigenvalues -- 0.78724 0.80004 0.84570 0.85409 0.87319 Alpha virt. eigenvalues -- 0.90861 0.93975 0.98388 0.98435 1.01997 Alpha virt. eigenvalues -- 1.04856 1.07745 1.31551 1.35401 1.40644 Alpha virt. eigenvalues -- 1.47425 1.48458 1.64763 1.71915 1.75865 Alpha virt. eigenvalues -- 1.76219 1.85452 1.93976 1.99336 2.07404 Alpha virt. eigenvalues -- 2.07800 2.11534 2.29380 2.34410 2.44525 Alpha virt. eigenvalues -- 2.45954 2.46632 2.52300 2.58044 2.85277 Alpha virt. eigenvalues -- 2.89046 3.65288 3.84597 4.19835 4.43564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848273 0.362416 0.362568 0.372382 -0.040990 -0.040865 2 H 0.362416 0.633289 -0.055827 -0.040667 0.007504 -0.010253 3 H 0.362568 -0.055827 0.633333 -0.041112 -0.010215 0.007510 4 C 0.372382 -0.040667 -0.041112 4.851326 0.358014 0.357776 5 H -0.040990 0.007504 -0.010215 0.358014 0.653151 -0.059249 6 H -0.040865 -0.010253 0.007510 0.357776 -0.059249 0.653366 7 O 0.239254 -0.035922 -0.036149 -0.047655 0.006040 0.006085 8 H -0.022364 -0.004064 -0.003833 0.006657 -0.000252 -0.000254 9 O -0.047794 0.005817 0.005884 0.242188 -0.036361 -0.036337 10 H 0.006711 -0.000247 -0.000249 -0.022073 -0.004153 -0.004161 7 8 9 10 1 C 0.239254 -0.022364 -0.047794 0.006711 2 H -0.035922 -0.004064 0.005817 -0.000247 3 H -0.036149 -0.003833 0.005884 -0.000249 4 C -0.047655 0.006657 0.242188 -0.022073 5 H 0.006040 -0.000252 -0.036361 -0.004153 6 H 0.006085 -0.000254 -0.036337 -0.004161 7 O 8.259369 0.235840 0.001041 -0.000111 8 H 0.235840 0.389937 -0.000109 0.000007 9 O 0.001041 -0.000109 8.248946 0.233896 10 H -0.000111 0.000007 0.233896 0.396368 Mulliken atomic charges: 1 1 C -0.039591 2 H 0.137954 3 H 0.138091 4 C -0.036834 5 H 0.126511 6 H 0.126382 7 O -0.627791 8 H 0.398435 9 O -0.617171 10 H 0.394013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.236455 2 H 0.000000 3 H 0.000000 4 C 0.216059 5 H 0.000000 6 H 0.000000 7 O -0.229356 8 H 0.000000 9 O -0.223158 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.509364 2 H -0.081135 3 H -0.081309 4 C 0.518562 5 H -0.092658 6 H -0.092837 7 O -0.588303 8 H 0.245900 9 O -0.577247 10 H 0.239662 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346921 2 H 0.000000 3 H 0.000000 4 C 0.333067 5 H 0.000000 6 H 0.000000 7 O -0.342403 8 H 0.000000 9 O -0.337585 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.9054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0056 Y= -0.1372 Z= 0.0191 Tot= 0.1386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4425 YY= -24.7868 ZZ= -25.1468 XY= -6.9851 XZ= 0.0427 YZ= -0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6828 YY= -1.6614 ZZ= -2.0214 XY= -6.9851 XZ= 0.0427 YZ= -0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0730 YYY= -0.3471 ZZZ= 0.0060 XYY= 0.0658 XXY= -0.2390 XXZ= 0.1256 XZZ= 0.0331 YZZ= -0.1482 YYZ= 0.0003 XYZ= -0.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5523 YYYY= -67.1918 ZZZZ= -36.0232 XXXY= -31.7186 XXXZ= 0.2923 YYYX= -0.2968 YYYZ= -0.0116 ZZZX= 0.0204 ZZZY= -0.0046 XXYY= -58.6181 XXZZ= -57.0842 YYZZ= -16.1835 XXYZ= -0.0373 YYXZ= 0.0110 ZZXY= -0.6957 N-N= 1.300891720787D+02 E-N=-8.001143845894D+02 KE= 2.282532454427D+02 Exact polarizability: 34.790 -1.169 28.575 0.026 -0.009 24.985 Approx polarizability: 41.453 0.485 38.678 0.034 -0.021 32.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415345 -0.000838763 -0.000014179 2 1 0.000052165 0.000193214 -0.000259987 3 1 0.000060589 0.000179882 0.000269945 4 6 -0.000405191 -0.000646317 -0.000005471 5 1 -0.000002628 0.000131778 -0.000210943 6 1 -0.000003119 0.000131483 0.000206999 7 8 0.000574855 0.000730819 0.000052232 8 1 -0.000103665 -0.000300038 -0.000040232 9 8 0.000389510 0.000740398 0.000002316 10 1 -0.000147171 -0.000322455 -0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838763 RMS 0.000346023 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0891720787 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 130.0891720787 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= 4192441. SCF Done: E(RB+HF-LYP) = -230.235766634 A.U. after 8 cycles Convg = 0.8475D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 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. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14346 -19.14277 -10.22770 -10.22505 -1.02036 Alpha occ. eigenvalues -- -1.00944 -0.73388 -0.60180 -0.53207 -0.47747 Alpha occ. eigenvalues -- -0.47654 -0.40740 -0.39074 -0.35161 -0.32066 Alpha occ. eigenvalues -- -0.26760 -0.26496 Alpha virt. eigenvalues -- 0.06036 0.08760 0.13602 0.15378 0.16408 Alpha virt. eigenvalues -- 0.19737 0.21266 0.23603 0.26131 0.52662 Alpha virt. eigenvalues -- 0.57303 0.58288 0.59241 0.65423 0.71591 Alpha virt. eigenvalues -- 0.78724 0.80004 0.84570 0.85409 0.87319 Alpha virt. eigenvalues -- 0.90861 0.93975 0.98387 0.98435 1.01997 Alpha virt. eigenvalues -- 1.04856 1.07745 1.31551 1.35401 1.40644 Alpha virt. eigenvalues -- 1.47425 1.48458 1.64763 1.71915 1.75864 Alpha virt. eigenvalues -- 1.76220 1.85452 1.93976 1.99336 2.07404 Alpha virt. eigenvalues -- 2.07800 2.11534 2.29380 2.34410 2.44526 Alpha virt. eigenvalues -- 2.45954 2.46632 2.52300 2.58044 2.85277 Alpha virt. eigenvalues -- 2.89046 3.65288 3.84597 4.19835 4.43564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.851318 0.357823 0.357969 0.372382 -0.040948 -0.040828 2 H 0.357823 0.653223 -0.059247 -0.040704 0.007504 -0.010253 3 H 0.357969 -0.059247 0.653285 -0.041155 -0.010215 0.007511 4 C 0.372382 -0.040704 -0.041155 4.848280 0.362610 0.362371 5 H -0.040948 0.007504 -0.010215 0.362610 0.633186 -0.055829 6 H -0.040828 -0.010253 0.007511 0.362371 -0.055829 0.633445 7 O 0.242190 -0.036230 -0.036466 -0.047795 0.005828 0.005872 8 H -0.022073 -0.004276 -0.004037 0.006711 -0.000247 -0.000249 9 O -0.047654 0.006029 0.006097 0.239252 -0.036046 -0.036027 10 H 0.006657 -0.000252 -0.000254 -0.022363 -0.003944 -0.003952 7 8 9 10 1 C 0.242190 -0.022073 -0.047654 0.006657 2 H -0.036230 -0.004276 0.006029 -0.000252 3 H -0.036466 -0.004037 0.006097 -0.000254 4 C -0.047795 0.006711 0.239252 -0.022363 5 H 0.005828 -0.000247 -0.036046 -0.003944 6 H 0.005872 -0.000249 -0.036027 -0.003952 7 O 8.248944 0.233896 0.001041 -0.000109 8 H 0.233896 0.396367 -0.000111 0.000007 9 O 0.001041 -0.000111 8.259371 0.235839 10 H -0.000109 0.000007 0.235839 0.389938 Mulliken atomic charges: 1 1 C -0.036837 2 H 0.126384 3 H 0.126514 4 C -0.039588 5 H 0.138101 6 H 0.137941 7 O -0.617171 8 H 0.394014 9 O -0.627791 10 H 0.398435 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.216061 2 H 0.000000 3 H 0.000000 4 C 0.236453 5 H 0.000000 6 H 0.000000 7 O -0.223158 8 H 0.000000 9 O -0.229356 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.518561 2 H -0.092650 3 H -0.092837 4 C 0.509365 5 H -0.081123 6 H -0.081329 7 O -0.577245 8 H 0.239661 9 O -0.588306 10 H 0.245902 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.333075 2 H 0.000000 3 H 0.000000 4 C 0.346913 5 H 0.000000 6 H 0.000000 7 O -0.337584 8 H 0.000000 9 O -0.342404 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.9054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0056 Y= 0.1373 Z= 0.0191 Tot= 0.1387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4425 YY= -24.7868 ZZ= -25.1468 XY= -6.9851 XZ= 0.0421 YZ= -0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6828 YY= -1.6614 ZZ= -2.0214 XY= -6.9851 XZ= 0.0421 YZ= -0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0745 YYY= 0.3471 ZZZ= 0.0062 XYY= -0.0661 XXY= 0.2402 XXZ= 0.1246 XZZ= -0.0324 YZZ= 0.1481 YYZ= 0.0003 XYZ= -0.0156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5523 YYYY= -67.1918 ZZZZ= -36.0232 XXXY= -31.7186 XXXZ= 0.2887 YYYX= -0.2968 YYYZ= -0.0121 ZZZX= 0.0197 ZZZY= -0.0044 XXYY= -58.6181 XXZZ= -57.0842 YYZZ= -16.1835 XXYZ= -0.0369 YYXZ= 0.0106 ZZXY= -0.6957 N-N= 1.300891720787D+02 E-N=-8.001143854849D+02 KE= 2.282532453741D+02 Exact polarizability: 34.790 -1.169 28.575 0.026 -0.009 24.985 Approx polarizability: 41.453 0.485 38.678 0.034 -0.022 32.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405418 0.000646280 -0.000011558 2 1 -0.000000410 -0.000124150 0.000213963 3 1 0.000006153 -0.000139262 -0.000204168 4 6 0.000415620 0.000838710 -0.000006048 5 1 -0.000056276 -0.000187007 0.000263027 6 1 -0.000056480 -0.000186264 -0.000267101 7 8 -0.000390005 -0.000739711 0.000045380 8 1 0.000147435 0.000321976 -0.000034694 9 8 -0.000575421 -0.000730074 0.000002856 10 1 0.000103965 0.000299503 -0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838710 RMS 0.000345920 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0891720787 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 130.0891720787 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= 4192441. SCF Done: E(RB+HF-LYP) = -230.235745979 A.U. after 8 cycles Convg = 0.2480D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 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. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14312 -19.14312 -10.22649 -10.22626 -1.02034 Alpha occ. eigenvalues -- -1.00946 -0.73387 -0.60180 -0.53206 -0.47784 Alpha occ. eigenvalues -- -0.47616 -0.40740 -0.39076 -0.35162 -0.32067 Alpha occ. eigenvalues -- -0.26749 -0.26508 Alpha virt. eigenvalues -- 0.06044 0.08749 0.13604 0.15425 0.16362 Alpha virt. eigenvalues -- 0.19738 0.21264 0.23600 0.26131 0.52662 Alpha virt. eigenvalues -- 0.57323 0.58267 0.59242 0.65419 0.71592 Alpha virt. eigenvalues -- 0.78725 0.80004 0.84588 0.85411 0.87292 Alpha virt. eigenvalues -- 0.90871 0.93976 0.98383 0.98436 1.01996 Alpha virt. eigenvalues -- 1.04854 1.07745 1.31555 1.35397 1.40644 Alpha virt. eigenvalues -- 1.47426 1.48457 1.64763 1.71915 1.75864 Alpha virt. eigenvalues -- 1.76220 1.85452 1.93975 1.99336 2.07404 Alpha virt. eigenvalues -- 2.07800 2.11533 2.29379 2.34410 2.44525 Alpha virt. eigenvalues -- 2.45954 2.46632 2.52299 2.58044 2.85277 Alpha virt. eigenvalues -- 2.89046 3.65288 3.84597 4.19835 4.43563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849716 0.357414 0.362933 0.372472 -0.040295 -0.041530 2 H 0.357414 0.654849 -0.057518 -0.041367 0.007504 -0.010458 3 H 0.362933 -0.057518 0.631752 -0.040459 -0.010017 0.007510 4 C 0.372472 -0.041367 -0.040459 4.849730 0.362972 0.357362 5 H -0.040295 0.007504 -0.010017 0.362972 0.631626 -0.057522 6 H -0.041530 -0.010458 0.007510 0.357362 -0.057522 0.655014 7 O 0.240742 -0.036641 -0.035751 -0.047726 0.005819 0.006095 8 H -0.022219 -0.004226 -0.003881 0.006684 -0.000241 -0.000260 9 O -0.047724 0.006038 0.005875 0.240746 -0.035648 -0.036747 10 H 0.006684 -0.000258 -0.000243 -0.022221 -0.003993 -0.004110 7 8 9 10 1 C 0.240742 -0.022219 -0.047724 0.006684 2 H -0.036641 -0.004226 0.006038 -0.000258 3 H -0.035751 -0.003881 0.005875 -0.000243 4 C -0.047726 0.006684 0.240746 -0.022221 5 H 0.005819 -0.000241 -0.035648 -0.003993 6 H 0.006095 -0.000260 -0.036747 -0.004110 7 O 8.254115 0.234866 0.001041 -0.000110 8 H 0.234866 0.393191 -0.000110 0.000007 9 O 0.001041 -0.000110 8.254134 0.234879 10 H -0.000110 0.000007 0.234879 0.393140 Mulliken atomic charges: 1 1 C -0.038193 2 H 0.124662 3 H 0.139799 4 C -0.038194 5 H 0.139795 6 H 0.124646 7 O -0.622451 8 H 0.396190 9 O -0.622482 10 H 0.396227 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.226269 2 H 0.000000 3 H 0.000000 4 C 0.226247 5 H 0.000000 6 H 0.000000 7 O -0.226261 8 H 0.000000 9 O -0.226255 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.513977 2 H -0.093213 3 H -0.080760 4 C 0.513982 5 H -0.080586 6 H -0.093413 7 O -0.582729 8 H 0.242733 9 O -0.582778 10 H 0.242785 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340005 2 H 0.000000 3 H 0.000000 4 C 0.339983 5 H 0.000000 6 H 0.000000 7 O -0.339996 8 H 0.000000 9 O -0.339992 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.9057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= -0.1009 Tot= 0.1009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4428 YY= -24.7867 ZZ= -25.1471 XY= -6.9849 XZ= 0.0424 YZ= -0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6827 YY= -1.6612 ZZ= -2.0216 XY= -6.9849 XZ= 0.0424 YZ= -0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= 0.0001 ZZZ= -0.2418 XYY= -0.0003 XXY= 0.0011 XXZ= -0.0105 XZZ= 0.0004 YZZ= -0.0002 YYZ= -0.1841 XYZ= 0.0296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5549 YYYY= -67.1911 ZZZZ= -36.0249 XXXY= -31.7177 XXXZ= 0.2904 YYYX= -0.2967 YYYZ= -0.0119 ZZZX= 0.0201 ZZZY= -0.0045 XXYY= -58.6181 XXZZ= -57.0845 YYZZ= -16.1840 XXYZ= -0.0371 YYXZ= 0.0108 ZZXY= -0.6954 N-N= 1.300891720787D+02 E-N=-8.001142785710D+02 KE= 2.282532452603D+02 Exact polarizability: 34.790 -1.169 28.575 0.026 -0.009 24.985 Approx polarizability: 41.453 0.485 38.677 0.034 -0.021 32.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005296 -0.000094270 -0.000842991 2 1 0.000012153 -0.000154950 0.000233119 3 1 0.000048471 0.000217577 0.000277330 4 6 0.000003441 0.000091836 -0.000835953 5 1 -0.000043999 -0.000224703 0.000269835 6 1 -0.000015510 0.000162305 0.000226802 7 8 0.000090852 -0.000006841 0.001052217 8 1 0.000022436 0.000010575 -0.000711327 9 8 -0.000092211 0.000013020 0.001006081 10 1 -0.000020338 -0.000014549 -0.000675113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052217 RMS 0.000405566 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0891720787 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 130.0891720787 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= 4192441. SCF Done: E(RB+HF-LYP) = -230.235774377 A.U. after 8 cycles Convg = 0.2270D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 29.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14311 -19.14311 -10.22649 -10.22625 -1.02034 Alpha occ. eigenvalues -- -1.00945 -0.73387 -0.60180 -0.53205 -0.47743 Alpha occ. eigenvalues -- -0.47656 -0.40740 -0.39076 -0.35161 -0.32066 Alpha occ. eigenvalues -- -0.26749 -0.26508 Alpha virt. eigenvalues -- 0.06046 0.08753 0.13605 0.15425 0.16362 Alpha virt. eigenvalues -- 0.19741 0.21264 0.23600 0.26132 0.52663 Alpha virt. eigenvalues -- 0.57323 0.58268 0.59243 0.65420 0.71591 Alpha virt. eigenvalues -- 0.78726 0.80004 0.84589 0.85412 0.87292 Alpha virt. eigenvalues -- 0.90872 0.93974 0.98384 0.98437 1.01997 Alpha virt. eigenvalues -- 1.04854 1.07745 1.31554 1.35397 1.40644 Alpha virt. eigenvalues -- 1.47426 1.48458 1.64763 1.71916 1.75864 Alpha virt. eigenvalues -- 1.76220 1.85453 1.93976 1.99337 2.07404 Alpha virt. eigenvalues -- 2.07800 2.11533 2.29380 2.34411 2.44526 Alpha virt. eigenvalues -- 2.45953 2.46632 2.52300 2.58044 2.85277 Alpha virt. eigenvalues -- 2.89046 3.65288 3.84597 4.19835 4.43564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849696 0.362787 0.357565 0.372495 -0.041654 -0.040176 2 H 0.362787 0.631700 -0.057517 -0.040016 0.007504 -0.010053 3 H 0.357565 -0.057517 0.654903 -0.041820 -0.010418 0.007510 4 C 0.372495 -0.040016 -0.041820 4.849697 0.357614 0.362745 5 H -0.041654 0.007504 -0.010418 0.357614 0.654747 -0.057517 6 H -0.040176 -0.010053 0.007510 0.362745 -0.057517 0.631835 7 O 0.240753 -0.035522 -0.036875 -0.047727 0.006049 0.005863 8 H -0.022225 -0.004113 -0.003987 0.006683 -0.000258 -0.000243 9 O -0.047726 0.005808 0.006106 0.240746 -0.036770 -0.035627 10 H 0.006684 -0.000241 -0.000260 -0.022222 -0.004102 -0.004001 7 8 9 10 1 C 0.240753 -0.022225 -0.047726 0.006684 2 H -0.035522 -0.004113 0.005808 -0.000241 3 H -0.036875 -0.003987 0.006106 -0.000260 4 C -0.047727 0.006683 0.240746 -0.022222 5 H 0.006049 -0.000258 -0.036770 -0.004102 6 H 0.005863 -0.000243 -0.035627 -0.004001 7 O 8.254162 0.234895 0.001041 -0.000110 8 H 0.234895 0.393084 -0.000110 0.000007 9 O 0.001041 -0.000110 8.254148 0.234881 10 H -0.000110 0.000007 0.234881 0.393136 Mulliken atomic charges: 1 1 C -0.038200 2 H 0.139663 3 H 0.124792 4 C -0.038194 5 H 0.124804 6 H 0.139664 7 O -0.622529 8 H 0.396268 9 O -0.622497 10 H 0.396230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.226255 2 H 0.000000 3 H 0.000000 4 C 0.226273 5 H 0.000000 6 H 0.000000 7 O -0.226261 8 H 0.000000 9 O -0.226267 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.513982 2 H -0.080585 3 H -0.093400 4 C 0.513978 5 H -0.093209 6 H -0.080767 7 O -0.582836 8 H 0.242839 9 O -0.582792 10 H 0.242789 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339997 2 H 0.000000 3 H 0.000000 4 C 0.340003 5 H 0.000000 6 H 0.000000 7 O -0.339997 8 H 0.000000 9 O -0.340003 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.9050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4419 YY= -24.7868 ZZ= -25.1468 XY= -6.9855 XZ= 0.0424 YZ= -0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6832 YY= -1.6616 ZZ= -2.0216 XY= -6.9855 XZ= 0.0424 YZ= -0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0001 ZZZ= 0.2540 XYY= 0.0000 XXY= 0.0001 XXZ= 0.2608 XZZ= 0.0003 YZZ= 0.0002 YYZ= 0.1847 XYZ= -0.0609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5445 YYYY= -67.1920 ZZZZ= -36.0233 XXXY= -31.7210 XXXZ= 0.2905 YYYX= -0.2973 YYYZ= -0.0119 ZZZX= 0.0201 ZZZY= -0.0045 XXYY= -58.6174 XXZZ= -57.0841 YYZZ= -16.1836 XXYZ= -0.0371 YYXZ= 0.0108 ZZXY= -0.6959 N-N= 1.300891720787D+02 E-N=-8.001144536979D+02 KE= 2.282532216202D+02 Exact polarizability: 34.789 -1.169 28.575 0.026 -0.009 24.984 Approx polarizability: 41.452 0.486 38.677 0.034 -0.021 32.931 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002030 -0.000089788 0.000817263 2 1 0.000039965 0.000231418 -0.000267386 3 1 0.000018639 -0.000169548 -0.000223323 4 6 0.000004376 0.000092123 0.000824353 5 1 -0.000015276 0.000162041 -0.000229472 6 1 -0.000044446 -0.000224459 -0.000275093 7 8 0.000094226 -0.000018281 -0.000954657 8 1 0.000018567 0.000018438 0.000636459 9 8 -0.000093922 0.000013532 -0.001000918 10 1 -0.000020100 -0.000015475 0.000672773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000918 RMS 0.000390184 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= 1.4877396566D-04 Isotropic polarizability= 29.45 Bohr**3. 1 2 3 1 0.347901D+02 2 -0.116932D+01 0.285745D+02 3 0.260765D-01 -0.912645D-02 0.249840D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 6.5662485689D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 4.5411824178D-04 Max difference in off-diagonal hyperpolarizabilities= 1.9832245509D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.296902D-02 K= 2 block: 1 2 1 0.134418D-02 2 -0.311966D-03 0.382622D-03 K= 3 block: 1 2 3 1 0.273642D+00 2 -0.156592D+00 0.263592D-03 3 0.217834D-02 -0.348996D-03 0.108905D+00 Full mass-weighted force constant matrix: Low frequencies --- -24.0458 -0.0012 -0.0011 -0.0002 1.5026 2.4158 Low frequencies --- 128.0680 242.6095 250.4280 Diagonal vibrational polarizability: 11.4800650 2.3144991 151.7713667 Diagonal vibrational hyperpolarizability: 0.0075176 -0.0225465 3.7431986 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 -- 128.0680 242.6078 250.4280 Red. masses -- 3.4082 1.1158 1.0390 Frc consts -- 0.0329 0.0387 0.0384 IR Inten -- 25.6416 0.0052 254.3742 Raman Activ -- 0.0000 9.8118 0.0007 Depolar (P) -- 0.7418 0.7500 0.7329 Depolar (U) -- 0.8518 0.8571 0.8459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 0.03 2 1 0.21 0.17 0.36 0.02 -0.03 -0.06 0.02 -0.02 0.01 3 1 -0.21 -0.17 0.36 -0.02 0.03 -0.06 -0.02 0.02 0.01 4 6 0.00 0.00 0.22 0.00 0.00 0.04 0.00 0.00 0.03 5 1 0.21 0.17 0.36 -0.02 0.03 0.06 0.02 -0.02 0.01 6 1 -0.21 -0.17 0.36 0.02 -0.03 0.06 -0.02 0.02 0.01 7 8 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.02 8 1 0.00 0.00 0.00 0.00 0.01 0.70 0.00 -0.01 -0.70 9 8 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 0.02 10 1 0.00 0.00 0.00 0.00 0.00 -0.70 0.00 0.00 -0.70 4 5 6 A A A Frequencies -- 295.8467 481.0806 844.0610 Red. masses -- 3.3095 6.9035 1.0884 Frc consts -- 0.1707 0.9414 0.4569 IR Inten -- 20.5849 0.0005 3.1471 Raman Activ -- 0.0000 1.7407 0.0001 Depolar (P) -- 0.7500 0.4914 0.5830 Depolar (U) -- 0.8571 0.6589 0.7365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.00 0.19 0.11 0.00 0.00 0.00 0.06 2 1 -0.26 0.21 -0.01 0.29 0.09 -0.01 0.21 -0.40 -0.22 3 1 -0.26 0.22 0.01 0.29 0.09 0.01 -0.21 0.40 -0.22 4 6 -0.10 0.21 0.00 -0.19 -0.11 0.00 0.00 0.00 0.06 5 1 -0.26 0.22 -0.01 -0.29 -0.09 0.01 0.21 -0.40 -0.22 6 1 -0.26 0.21 0.01 -0.29 -0.09 -0.01 -0.21 0.40 -0.22 7 8 0.11 -0.16 0.00 0.40 -0.01 0.00 0.00 0.00 -0.02 8 1 -0.10 -0.42 0.00 0.20 -0.26 -0.01 0.00 0.00 0.04 9 8 0.11 -0.16 0.00 -0.40 0.01 0.00 0.00 0.00 -0.02 10 1 -0.10 -0.42 0.00 -0.20 0.26 0.00 0.00 0.00 0.04 7 8 9 A A A Frequencies -- 995.4843 1085.9402 1097.1076 Red. masses -- 2.2544 8.6825 4.0728 Frc consts -- 1.3163 6.0326 2.8883 IR Inten -- 0.0003 211.1023 0.0000 Raman Activ -- 7.5408 0.0001 10.7226 Depolar (P) -- 0.2152 0.7496 0.5871 Depolar (U) -- 0.3542 0.8569 0.7399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.22 0.00 0.36 0.22 0.00 0.26 0.11 0.00 2 1 -0.10 0.21 -0.01 0.16 0.21 0.00 0.43 0.02 -0.03 3 1 -0.10 0.21 0.01 0.16 0.21 0.00 0.43 0.02 0.03 4 6 0.09 -0.22 0.00 0.36 0.22 0.00 -0.26 -0.11 0.00 5 1 0.10 -0.21 0.01 0.16 0.21 0.00 -0.43 -0.02 0.03 6 1 0.10 -0.21 -0.01 0.16 0.21 0.00 -0.43 -0.01 -0.03 7 8 -0.02 0.01 0.00 -0.29 -0.20 0.00 -0.16 -0.14 0.00 8 1 -0.38 -0.43 0.00 0.05 0.24 0.00 -0.09 -0.03 0.00 9 8 0.02 -0.01 0.00 -0.29 -0.20 0.00 0.16 0.14 0.00 10 1 0.38 0.43 0.00 0.05 0.24 0.00 0.09 0.03 0.00 10 11 12 A A A Frequencies -- 1175.4601 1207.8101 1236.4407 Red. masses -- 1.5169 1.0318 1.1367 Frc consts -- 1.2349 0.8868 1.0239 IR Inten -- 0.0490 107.5580 2.2051 Raman Activ -- 6.9819 0.0039 0.0004 Depolar (P) -- 0.7500 0.7500 0.6915 Depolar (U) -- 0.8571 0.8571 0.8176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 -0.01 0.00 0.00 0.00 -0.06 2 1 -0.27 -0.38 -0.15 -0.29 0.03 0.00 0.47 0.14 0.07 3 1 0.25 0.38 -0.16 -0.29 0.02 0.00 -0.48 -0.14 0.07 4 6 0.00 0.00 -0.14 0.00 -0.01 0.00 0.00 0.00 -0.06 5 1 0.26 0.38 0.16 -0.30 0.02 0.00 0.47 0.14 0.07 6 1 -0.27 -0.38 0.15 -0.28 0.04 -0.01 -0.48 -0.14 0.07 7 8 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 0.04 8 1 0.01 0.01 0.00 0.38 0.43 0.00 0.00 0.00 0.01 9 8 0.00 0.00 0.05 0.01 -0.02 0.00 0.00 0.00 0.04 10 1 0.01 0.01 0.00 0.38 0.43 0.00 0.01 0.01 0.01 13 14 15 A A A Frequencies -- 1309.6653 1316.8063 1433.3883 Red. masses -- 1.2578 1.1158 1.3529 Frc consts -- 1.2711 1.1399 1.6377 IR Inten -- 0.0005 0.0003 12.5952 Raman Activ -- 10.2485 21.5539 0.0001 Depolar (P) -- 0.7399 0.7500 0.7500 Depolar (U) -- 0.8505 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.00 0.00 0.00 0.07 -0.10 0.05 0.00 2 1 0.26 -0.14 -0.01 0.47 -0.17 -0.02 0.41 -0.04 -0.03 3 1 0.28 -0.14 0.01 -0.46 0.17 -0.02 0.41 -0.04 0.03 4 6 0.02 0.09 0.00 0.00 0.00 -0.07 -0.10 0.05 0.00 5 1 -0.26 0.14 0.01 -0.47 0.17 0.02 0.41 -0.04 -0.03 6 1 -0.27 0.14 -0.01 0.46 -0.17 0.02 0.41 -0.04 0.03 7 8 0.00 0.05 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 8 1 -0.37 -0.41 0.00 0.00 0.00 0.01 0.27 0.28 0.00 9 8 0.00 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.05 0.00 10 1 0.37 0.41 0.00 0.00 0.00 -0.01 0.27 0.28 0.00 16 17 18 A A A Frequencies -- 1510.6071 1555.1385 1566.1345 Red. masses -- 1.6183 1.0815 1.0884 Frc consts -- 2.1758 1.5410 1.5729 IR Inten -- 0.0002 0.0000 7.4183 Raman Activ -- 3.0327 26.3343 0.0000 Depolar (P) -- 0.4591 0.6932 0.7497 Depolar (U) -- 0.6293 0.8188 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.00 0.02 0.05 0.00 -0.01 -0.06 0.00 2 1 -0.42 0.08 0.06 -0.12 -0.38 -0.30 0.07 0.39 0.30 3 1 -0.41 0.08 -0.06 -0.12 -0.38 0.30 0.07 0.39 -0.30 4 6 -0.15 0.06 0.00 -0.02 -0.05 0.00 -0.01 -0.06 0.00 5 1 0.41 -0.08 -0.06 0.12 0.38 0.30 0.07 0.39 0.30 6 1 0.42 -0.08 0.06 0.12 0.38 -0.30 0.07 0.39 -0.30 7 8 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.23 -0.24 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 9 8 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.23 0.24 0.00 0.01 0.01 0.00 0.01 0.01 0.00 19 20 21 A A A Frequencies -- 3001.4987 3006.4201 3024.0816 Red. masses -- 1.0550 1.0545 1.1065 Frc consts -- 5.5998 5.6157 5.9618 IR Inten -- 0.0007 116.1045 0.0026 Raman Activ -- 208.4307 0.0057 142.5459 Depolar (P) -- 0.0995 0.7370 0.7500 Depolar (U) -- 0.1810 0.8486 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.07 2 1 0.03 0.27 -0.41 -0.03 -0.27 0.41 0.03 0.30 -0.41 3 1 0.03 0.28 0.42 -0.03 -0.28 -0.42 -0.03 -0.29 -0.40 4 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.07 5 1 -0.03 -0.28 0.41 -0.03 -0.28 0.41 -0.03 -0.29 0.40 6 1 -0.03 -0.28 -0.42 -0.03 -0.28 -0.41 0.03 0.29 0.40 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 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 0.00 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 -- 3052.3620 3767.1119 3767.8206 Red. masses -- 1.1121 1.0666 1.0666 Frc consts -- 6.1048 8.9179 8.9215 IR Inten -- 135.0534 0.0018 34.4911 Raman Activ -- 0.0013 215.6048 0.0105 Depolar (P) -- 0.3414 0.3066 0.4625 Depolar (U) -- 0.5091 0.4693 0.6324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 -0.29 0.40 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.29 0.40 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.29 0.40 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.29 0.40 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.03 0.03 0.00 0.04 -0.03 0.00 8 1 0.00 0.00 0.00 0.54 -0.44 0.01 -0.55 0.45 -0.01 9 8 0.00 0.00 0.00 0.04 -0.03 0.00 0.03 -0.03 0.00 10 1 0.00 0.00 0.00 -0.55 0.45 0.00 -0.54 0.44 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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: 62.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 59.41270 451.45134 488.09696 X 0.99933 -0.03669 0.00016 Y 0.03669 0.99933 -0.00012 Z -0.00015 0.00013 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.45783 0.19186 0.17745 Rotational constants (GHZ): 30.37635 3.99764 3.69751 Zero-point vibrational energy 223410.8 (Joules/Mol) 53.39646 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.26 349.06 360.31 425.66 692.17 (Kelvin) 1214.41 1432.28 1562.42 1578.49 1691.22 1737.77 1778.96 1884.31 1894.59 2062.32 2173.42 2237.49 2253.32 4318.48 4325.56 4350.97 4391.66 5420.03 5421.05 Zero-point correction= 0.085093 (Hartree/Particle) Thermal correction to Energy= 0.090499 Thermal correction to Enthalpy= 0.091443 Thermal correction to Gibbs Free Energy= 0.057409 Sum of electronic and zero-point Energies= -230.150623 Sum of electronic and thermal Energies= -230.145216 Sum of electronic and thermal Enthalpies= -230.144272 Sum of electronic and thermal Free Energies= -230.178306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.789 17.110 71.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 24.086 Vibrational 55.012 11.149 9.250 Vibration 1 0.611 1.925 2.975 Vibration 2 0.659 1.775 1.784 Vibration 3 0.663 1.762 1.728 Vibration 4 0.690 1.681 1.440 Vibration 5 0.837 1.292 0.707 Q Log10(Q) Ln(Q) Total Bot 0.392341D-26 -26.406337 -60.802837 Total V=0 0.541375D+13 12.733498 29.319963 Vib (Bot) 0.498758D-38 -38.302110 -88.193868 Vib (Bot) 1 0.159262D+01 0.202112 0.465379 Vib (Bot) 2 0.807257D+00 -0.092988 -0.214114 Vib (Bot) 3 0.779195D+00 -0.108354 -0.249494 Vib (Bot) 4 0.644317D+00 -0.190901 -0.439565 Vib (Bot) 5 0.347326D+00 -0.459263 -1.057493 Vib (V=0) 0.688215D+01 0.837724 1.928932 Vib (V=0) 1 0.216926D+01 0.336312 0.774387 Vib (V=0) 2 0.144956D+01 0.161236 0.371260 Vib (V=0) 3 0.142582D+01 0.154065 0.354748 Vib (V=0) 4 0.131556D+01 0.119112 0.274265 Vib (V=0) 5 0.110880D+01 0.044852 0.103277 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192057D+08 7.283429 16.770715 Rotational 0.409585D+05 4.612345 10.620316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048430 0.000090608 -0.000000899 2 1 -0.000046878 -0.000020496 0.000023865 3 1 0.000012059 -0.000045442 0.000032426 4 6 -0.000063622 -0.000079807 0.000001096 5 1 0.000045515 0.000013297 -0.000027857 6 1 -0.000005801 0.000049373 -0.000028409 7 8 0.000042649 -0.000023745 0.000094588 8 1 -0.000039704 0.000008887 0.000019476 9 8 -0.000001102 -0.000006530 -0.000095006 10 1 0.000008453 0.000013855 -0.000019280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095006 RMS 0.000043511 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000048( 1) 0.000091( 11) -0.000001( 21) 2 H -0.000047( 2) -0.000020( 12) 0.000024( 22) 3 H 0.000012( 3) -0.000045( 13) 0.000032( 23) 4 C -0.000064( 4) -0.000080( 14) 0.000001( 24) 5 H 0.000046( 5) 0.000013( 15) -0.000028( 25) 6 H -0.000006( 6) 0.000049( 16) -0.000028( 26) 7 O 0.000043( 7) -0.000024( 17) 0.000095( 27) 8 H -0.000040( 8) 0.000009( 18) 0.000019( 28) 9 O -0.000001( 9) -0.000007( 19) -0.000095( 29) 10 H 0.000008( 10) 0.000014( 20) -0.000019( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000095006 RMS 0.000043511 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 --- 0.00219 0.00333 0.00372 0.01178 0.03217 Eigenvalues --- 0.04222 0.06236 0.07026 0.07781 0.08740 Eigenvalues --- 0.11822 0.12494 0.15294 0.16795 0.24984 Eigenvalues --- 0.31724 0.43572 0.67723 0.69749 0.75160 Eigenvalues --- 0.82419 0.86192 1.00507 1.01771 Angle between quadratic step and forces= 73.61 degrees. Linear search not attempted -- first point. TrRot= 0.000824 -0.000592 0.000000 -0.542186 0.000361 0.542406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.49808 0.00005 0.00000 0.00087 0.00189 0.49997 Y1 0.70946 0.00009 0.00000 -0.00063 -0.00132 0.70814 Z1 1.14505 0.00000 0.00000 0.00027 0.00025 1.14530 X2 2.57705 -0.00005 0.00000 0.00067 0.00166 2.57871 Y2 0.73630 -0.00002 0.00000 0.00035 0.00013 0.73643 Z2 1.07334 0.00002 0.00000 -0.00136 -0.00202 1.07133 X3 -0.16486 0.00001 0.00000 -0.00034 0.00023 -0.16464 Y3 2.67963 -0.00005 0.00000 -0.00114 -0.00197 2.67766 Z3 1.05998 0.00003 0.00000 0.00266 0.00321 1.06319 X4 -0.49705 -0.00006 0.00000 -0.00053 0.00010 -0.49695 Y4 -0.71018 -0.00008 0.00000 0.00037 -0.00012 -0.71031 Z4 -1.14505 0.00000 0.00000 -0.00027 -0.00025 -1.14530 X5 -2.57596 0.00005 0.00000 -0.00038 0.00027 -2.57569 Y5 -0.73978 0.00001 0.00000 0.00212 0.00116 -0.73862 Z5 -1.07144 -0.00003 0.00000 -0.00054 0.00012 -1.07131 X6 0.16852 -0.00001 0.00000 -0.00193 -0.00085 0.16767 Y6 -2.67950 0.00005 0.00000 0.00004 -0.00032 -2.67982 Z6 -1.06187 -0.00003 0.00000 -0.00079 -0.00134 -1.06321 X7 -0.41812 0.00004 0.00000 0.00394 0.00592 -0.41221 Y7 -0.56785 -0.00002 0.00000 -0.00267 -0.00397 -0.57182 Z7 3.32549 0.00009 0.00000 0.00069 0.00071 3.32620 X8 0.21961 -0.00004 0.00000 -0.01004 -0.00781 0.21181 Y8 0.30993 0.00001 0.00000 0.00760 0.00616 0.31609 Z8 4.79872 0.00002 0.00000 0.00064 0.00063 4.79936 X9 0.41522 0.00000 0.00000 0.00029 -0.00004 0.41519 Y9 0.56991 -0.00001 0.00000 -0.00037 -0.00025 0.56966 Z9 -3.32549 -0.00010 0.00000 -0.00069 -0.00071 -3.32620 X10 -0.20734 0.00001 0.00000 -0.00079 -0.00138 -0.20872 Y10 -0.31871 0.00001 0.00000 0.00025 0.00050 -0.31821 Z10 -4.79872 -0.00002 0.00000 -0.00061 -0.00061 -4.79933 Item Value Threshold Converged? 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days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 05:06:55 2010.