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= 304. 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 09-Jan-2011 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------------------------- Perfomic acid (Peroxyformic acid) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1702 -0.87784 -0.00002 O 1.03795 -0.92649 0.00143 O -0.88589 0.25905 -0.00114 O -0.02419 1.41893 -0.00033 H 0.86361 0.98255 0.00097 H -0.8654 -1.72739 -0.00059 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 -0.170199 -0.877843 -0.000016 2 8 0 1.037953 -0.926493 0.001428 3 8 0 -0.885890 0.259049 -0.001138 4 8 0 -0.024190 1.418932 -0.000326 5 1 0 0.863613 0.982546 0.000968 6 1 0 -0.865398 -1.727392 -0.000586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209133 0.000000 3 O 1.343406 2.259799 0.000000 4 O 2.301412 2.574718 1.444942 0.000000 5 H 2.128337 1.916983 1.893202 0.989256 0.000000 6 H 1.097740 2.064991 1.986546 3.256837 3.214536 6 6 H 0.000000 Stoichiometry CH2O3 Framework group C1[X(CH2O3)] Deg. of freedom 12 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 -0.765731 0.461771 -0.000016 2 8 0 -1.226988 -0.655923 0.001428 3 8 0 0.547967 0.742725 -0.001138 4 8 0 1.340668 -0.465366 -0.000326 5 1 0 0.625527 -1.148886 0.000968 6 1 0 -1.324306 1.406772 -0.000586 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3003883 7.5453355 5.5007814 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.447022239991 0.872620887271 -0.000030846726 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 -1.447022239991 0.872620887271 -0.000030846726 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 -1.447022239991 0.872620887271 -0.000030846726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.447022239991 0.872620887271 -0.000030846726 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -2.318672079196 -1.239515734300 0.002698732756 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -2.318672079196 -1.239515734300 0.002698732756 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -2.318672079196 -1.239515734300 0.002698732756 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -2.318672079196 -1.239515734300 0.002698732756 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 1.035507085639 1.403546875294 -0.002150238042 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 1.035507085639 1.403546875294 -0.002150238042 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 1.035507085639 1.403546875294 -0.002150238042 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 1.035507085639 1.403546875294 -0.002150238042 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 2.533494418754 -0.879413446275 -0.000615557868 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 2.533494418754 -0.879413446275 -0.000615557868 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 2.533494418754 -0.879413446275 -0.000615557868 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 2.533494418754 -0.879413446275 -0.000615557868 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.182074527380 -2.171080485611 0.001829108700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.182074527380 -2.171080485611 0.001829108700 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.502576489010 2.658413604228 -0.001107523104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.502576489010 2.658413604228 -0.001107523104 0.1612777588D+00 0.1000000000D+01 There are 64 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2845811124 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 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) 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= 2809310. 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) = -264.879658717 A.U. after 14 cycles Convg = 0.7256D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 64 NOA= 16 NOB= 16 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 2595088. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 15 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.71D-15 Conv= 1.00D-12. Inverted reduced A of dimension 109 with in-core refinement. Isotropic polarizability for W= 0.000000 21.23 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27330 -19.23253 -19.18308 -10.34983 -1.18837 Alpha occ. eigenvalues -- -1.07424 -0.95710 -0.66299 -0.58045 -0.51179 Alpha occ. eigenvalues -- -0.49326 -0.43768 -0.41705 -0.38846 -0.32606 Alpha occ. eigenvalues -- -0.29580 Alpha virt. eigenvalues -- -0.02309 -0.01485 0.09605 0.13456 0.23151 Alpha virt. eigenvalues -- 0.27084 0.48712 0.51334 0.64552 0.68279 Alpha virt. eigenvalues -- 0.74925 0.79183 0.81117 0.82361 0.85015 Alpha virt. eigenvalues -- 0.91485 0.93616 1.00883 1.01497 1.10446 Alpha virt. eigenvalues -- 1.13601 1.26224 1.34076 1.41644 1.46409 Alpha virt. eigenvalues -- 1.50170 1.54895 1.60721 1.71339 1.75070 Alpha virt. eigenvalues -- 1.81155 1.82381 1.91358 2.06093 2.17671 Alpha virt. eigenvalues -- 2.26907 2.33533 2.42813 2.49970 2.62292 Alpha virt. eigenvalues -- 2.69622 2.86696 2.97524 3.00245 3.48586 Alpha virt. eigenvalues -- 3.82564 3.89043 4.15795 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.27330 -19.23253 -19.18308 -10.34983 -1.18837 1 1 C 1S 0.00002 0.00000 0.00001 0.99280 -0.08294 2 2S 0.00045 0.00011 0.00053 0.04834 0.16004 3 2PX 0.00032 -0.00006 0.00003 0.00086 0.07626 4 2PY 0.00007 -0.00003 0.00007 -0.00072 -0.03347 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.00216 -0.00007 -0.00294 -0.00485 0.01951 7 3PX -0.00167 -0.00019 0.00058 0.00064 -0.02151 8 3PY -0.00061 0.00012 0.00256 -0.00255 0.02771 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4XX -0.00001 -0.00015 -0.00017 -0.00878 0.01120 11 4YY 0.00003 -0.00005 -0.00080 -0.00860 -0.00295 12 4ZZ 0.00003 -0.00001 -0.00002 -0.00990 -0.01447 13 4XY 0.00006 0.00001 -0.00032 0.00045 0.00680 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 16 2 O 1S -0.00004 0.00000 0.99276 -0.00014 -0.05761 17 2S 0.00010 -0.00006 0.02576 0.00043 0.12056 18 2PX -0.00005 -0.00002 0.00053 0.00006 0.03403 19 2PY 0.00001 0.00003 0.00113 -0.00003 0.04870 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 21 3S -0.00043 0.00041 0.01346 -0.00312 0.12883 22 3PX 0.00021 0.00017 0.00075 -0.00123 0.02462 23 3PY -0.00017 -0.00011 0.00125 -0.00172 0.01824 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 25 4XX -0.00001 -0.00008 -0.00799 0.00015 -0.00035 26 4YY 0.00001 -0.00007 -0.00766 -0.00009 0.00136 27 4ZZ 0.00008 -0.00007 -0.00814 0.00039 -0.00373 28 4XY -0.00003 -0.00002 0.00023 -0.00027 0.00538 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3 O 1S 0.99280 -0.00095 0.00003 0.00000 -0.15852 32 2S 0.02588 0.00014 -0.00009 0.00053 0.35333 33 2PX -0.00036 0.00017 -0.00003 0.00010 -0.04035 34 2PY -0.00099 -0.00025 0.00007 -0.00010 -0.09961 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 36 3S 0.01186 -0.00088 0.00051 -0.00212 0.31848 37 3PX -0.00085 -0.00032 0.00017 0.00112 -0.02750 38 3PY 0.00010 0.00009 -0.00061 0.00153 -0.05080 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 40 4XX -0.00795 0.00028 0.00001 -0.00054 0.00785 41 4YY -0.00806 0.00037 -0.00005 0.00007 0.01257 42 4ZZ -0.00796 0.00009 -0.00008 0.00054 -0.01129 43 4XY 0.00007 -0.00015 -0.00013 -0.00015 -0.00424 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 46 4 O 1S 0.00099 0.99291 -0.00005 -0.00004 -0.11145 47 2S 0.00019 0.02614 -0.00004 -0.00027 0.24981 48 2PX -0.00014 -0.00112 0.00001 0.00004 -0.08757 49 2PY 0.00025 0.00016 0.00002 0.00002 0.04431 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00101 0.00989 0.00027 0.00117 0.19868 52 3PX 0.00003 0.00000 -0.00002 -0.00076 -0.03772 53 3PY -0.00015 -0.00015 -0.00046 0.00045 0.00746 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 55 4XX 0.00021 -0.00771 -0.00007 0.00007 0.01374 56 4YY 0.00042 -0.00772 -0.00013 -0.00006 0.01183 57 4ZZ 0.00006 -0.00765 -0.00003 -0.00020 -0.00873 58 4XY -0.00022 0.00006 0.00011 -0.00021 -0.00779 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 61 5 H 1S -0.00001 0.00040 -0.00009 -0.00014 0.06325 62 2S 0.00006 -0.00137 -0.00055 0.00014 -0.00813 63 6 H 1S 0.00010 0.00000 0.00003 -0.00037 0.01847 64 2S -0.00001 -0.00010 -0.00053 0.00257 -0.01572 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.07424 -0.95710 -0.66299 -0.58045 -0.51179 1 1 C 1S -0.09650 0.05097 0.11445 0.05396 0.06985 2 2S 0.19097 -0.10374 -0.25189 -0.11879 -0.17219 3 2PX -0.09830 -0.13472 -0.03575 0.31775 0.02370 4 2PY -0.17474 -0.09964 -0.19098 -0.17246 0.22095 5 2PZ 0.00024 0.00019 0.00021 -0.00003 -0.00023 6 3S 0.05858 -0.03121 -0.21209 -0.13350 -0.12951 7 3PX -0.00426 0.00470 -0.00149 0.07875 0.00473 8 3PY 0.01924 -0.01393 -0.05500 -0.07479 0.06146 9 3PZ -0.00002 0.00001 0.00005 0.00003 -0.00006 10 4XX -0.01998 -0.01798 -0.00183 0.01360 0.00856 11 4YY 0.02107 0.01337 0.00032 -0.00983 0.00620 12 4ZZ -0.01726 0.00745 0.01119 0.00076 0.00752 13 4XY 0.01421 -0.00377 0.00665 0.00644 0.01247 14 4XZ -0.00001 0.00002 0.00000 -0.00002 -0.00001 15 4YZ -0.00005 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0.00000 0.00000 0.00000 0.00184 41 4YY -0.00892 0.00000 0.00000 0.00000 -0.00011 42 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00092 0.00006 -0.00034 0.00000 -0.00001 47 2S -0.01497 -0.00047 0.00407 0.00000 0.00033 48 2PX 0.00640 -0.00012 0.01543 0.00000 -0.00039 49 2PY -0.00542 0.01060 0.02142 0.00000 0.00057 50 2PZ 0.00000 0.00000 0.00000 -0.00618 0.00000 51 3S -0.06519 -0.01350 0.00135 0.00000 0.00222 52 3PX 0.00900 -0.00401 0.02294 0.00000 -0.00139 53 3PY -0.02897 0.01464 0.01319 0.00000 0.00135 54 3PZ 0.00000 0.00000 0.00000 -0.02419 0.00000 55 4XX 0.00043 -0.00011 0.00473 0.00000 -0.00005 56 4YY 0.00437 0.00247 -0.00085 0.00000 -0.00015 57 4ZZ 0.00002 0.00005 -0.00107 0.00000 0.00001 58 4XY 0.00061 -0.00005 0.00200 0.00000 0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00048 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00184 0.00000 61 5 H 1S 0.00108 0.00007 -0.00757 0.00000 -0.00004 62 2S 0.00420 0.00056 -0.02146 0.00000 -0.00037 63 6 H 1S -0.00623 -0.00613 0.00011 0.00000 0.00020 64 2S -0.02701 -0.02321 0.00086 0.00000 0.00039 41 42 43 44 45 41 4YY 0.00325 42 4ZZ -0.00013 0.00056 43 4XY 0.00000 0.00000 0.00201 44 4XZ 0.00000 0.00000 0.00000 0.00158 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 46 4 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 47 2S 0.00165 -0.00006 0.00164 0.00000 0.00000 48 2PX 0.00342 -0.00010 -0.00018 0.00000 0.00000 49 2PY 0.00223 -0.00008 0.00169 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00079 0.00130 51 3S 0.00138 -0.00019 0.00129 0.00000 0.00000 52 3PX 0.00491 -0.00057 0.00003 0.00000 0.00000 53 3PY 0.00270 -0.00014 0.00065 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00157 0.00225 55 4XX 0.00062 -0.00003 -0.00004 0.00000 0.00000 56 4YY 0.00010 -0.00002 0.00029 0.00000 0.00000 57 4ZZ -0.00007 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00038 -0.00004 0.00007 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00018 60 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00005 61 5 H 1S 0.00022 0.00000 0.00000 0.00000 0.00000 62 2S -0.00028 0.00021 0.00000 0.00000 0.00000 63 6 H 1S 0.00002 0.00000 0.00011 0.00000 0.00000 64 2S 0.00055 0.00023 0.00030 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.07849 47 2S -0.04439 0.54969 48 2PX 0.00000 0.00000 0.61701 49 2PY 0.00000 0.00000 0.00000 0.46030 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.89994 51 3S -0.04071 0.45402 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.18957 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.12331 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.32390 55 4XX -0.00049 -0.00077 0.00000 0.00000 0.00000 56 4YY -0.00067 0.00553 0.00000 0.00000 0.00000 57 4ZZ -0.00036 -0.00574 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00087 0.01563 0.04724 0.03981 0.00000 62 2S 0.00137 -0.01903 0.01033 0.00905 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00005 0.00019 0.00014 0.00000 51 52 53 54 55 51 3S 0.70661 52 3PX 0.00000 0.23238 53 3PY 0.00000 0.00000 0.13631 54 3PZ 0.00000 0.00000 0.00000 0.46480 55 4XX -0.00999 0.00000 0.00000 0.00000 0.00419 56 4YY 0.00420 0.00000 0.00000 0.00000 0.00018 57 4ZZ -0.00584 0.00000 0.00000 0.00000 -0.00025 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00256 0.06099 0.04435 0.00000 0.00686 62 2S -0.06178 0.02044 0.01263 0.00000 0.00283 63 6 H 1S -0.00001 0.00005 0.00006 0.00000 0.00000 64 2S -0.00100 0.00160 0.00151 0.00000 0.00004 56 57 58 59 60 56 4YY 0.00117 57 4ZZ -0.00006 0.00053 58 4XY 0.00000 0.00000 0.00379 59 4XZ 0.00000 0.00000 0.00000 0.00196 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 61 5 H 1S 0.00127 -0.00077 0.00634 0.00000 0.00000 62 2S 0.00046 0.00008 0.00052 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 0.00002 0.00000 0.00000 61 62 63 64 61 5 H 1S 0.18751 62 2S 0.04961 0.06433 63 6 H 1S 0.00000 0.00013 0.21717 64 2S 0.00009 0.00219 0.10305 0.14358 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.73384 3 2PX 0.66283 4 2PY 0.78190 5 2PZ 0.50808 6 3S 0.34460 7 3PX 0.10014 8 3PY 0.11034 9 3PZ 0.27893 10 4XX 0.01452 11 4YY 0.03007 12 4ZZ -0.03058 13 4XY 0.03753 14 4XZ 0.01575 15 4YZ 0.01480 16 2 O 1S 1.99261 17 2S 0.91044 18 2PX 1.06729 19 2PY 0.94466 20 2PZ 0.86158 21 3S 1.01923 22 3PX 0.63975 23 3PY 0.42759 24 3PZ 0.56659 25 4XX -0.00875 26 4YY -0.00059 27 4ZZ -0.00976 28 4XY 0.00848 29 4XZ 0.00203 30 4YZ 0.00901 31 3 O 1S 1.99271 32 2S 0.94349 33 2PX 0.85775 34 2PY 0.85743 35 2PZ 1.10323 36 3S 0.94398 37 3PX 0.36563 38 3PY 0.45101 39 3PZ 0.64702 40 4XX 0.01415 41 4YY 0.00852 42 4ZZ -0.01352 43 4XY 0.01256 44 4XZ 0.00808 45 4YZ 0.00527 46 4 O 1S 1.99288 47 2S 0.94794 48 2PX 0.89520 49 2PY 0.69090 50 2PZ 1.21780 51 3S 0.95900 52 3PX 0.52630 53 3PY 0.35457 54 3PZ 0.75554 55 4XX 0.01050 56 4YY 0.02100 57 4ZZ -0.01364 58 4XY 0.02039 59 4XZ 0.00300 60 4YZ 0.00329 61 5 H 1S 0.45522 62 2S 0.11229 63 6 H 1S 0.52646 64 2S 0.29934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495399 0.533171 0.227940 -0.022661 -0.008737 0.369434 2 O 0.533171 7.973030 -0.066047 -0.017652 0.051995 -0.044329 3 O 0.227940 -0.066047 8.054468 0.081618 -0.029535 -0.071130 4 O -0.022661 -0.017652 0.081618 8.140472 0.200311 0.002570 5 H -0.008737 0.051995 -0.029535 0.200311 0.351065 0.002409 6 H 0.369434 -0.044329 -0.071130 0.002570 0.002409 0.566853 Mulliken atomic charges: 1 1 C 0.405455 2 O -0.430167 3 O -0.197314 4 O -0.384658 5 H 0.432491 6 H 0.174192 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.579648 2 O -0.430167 3 O -0.197314 4 O 0.047833 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.929254 2 O -0.623817 3 O -0.411020 4 O -0.225178 5 H 0.303864 6 H 0.026897 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.956151 2 O -0.623817 3 O -0.411020 4 O 0.078686 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.6845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9929 Y= 0.8726 Z= 0.0000 Tot= 1.3218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4752 YY= -19.7499 ZZ= -21.9416 XY= -3.9555 XZ= 0.0064 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0863 YY= 2.6390 ZZ= 0.4473 XY= -3.9555 XZ= 0.0064 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9783 YYY= -2.6959 ZZZ= 0.0011 XYY= 0.9395 XXY= 4.0576 XXZ= -0.0047 XZZ= 0.0690 YZZ= -0.3656 YYZ= 0.0021 XYZ= -0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.7634 YYYY= -66.1747 ZZZZ= -16.2156 XXXY= -3.0596 XXXZ= 0.0499 YYYX= -5.8857 YYYZ= 0.0254 ZZZX= 0.0429 ZZZY= 0.0297 XXYY= -35.9295 XXZZ= -29.6387 YYZZ= -15.0934 XXYZ= 0.0091 YYXZ= 0.0201 ZZXY= 0.5016 N-N= 1.212845811124D+02 E-N=-8.657624312068D+02 KE= 2.626627054346D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.27330 29.03054 2 (A)--O -19.23253 29.03436 3 (A)--O -19.18308 29.02863 4 (A)--O -10.34983 15.88356 5 (A)--O -1.18837 2.50791 6 (A)--O -1.07424 2.79690 7 (A)--O -0.95710 2.85459 8 (A)--O -0.66299 2.11393 9 (A)--O -0.58045 1.59420 10 (A)--O -0.51179 2.49364 11 (A)--O -0.49326 1.83982 12 (A)--O -0.43768 2.34231 13 (A)--O -0.41705 2.60244 14 (A)--O -0.38846 2.20061 15 (A)--O -0.32606 2.35228 16 (A)--O -0.29580 2.65562 17 (A)--V -0.02309 2.22565 18 (A)--V -0.01485 3.33117 19 (A)--V 0.09605 1.34767 20 (A)--V 0.13456 1.68430 21 (A)--V 0.23151 2.56522 22 (A)--V 0.27084 1.62294 23 (A)--V 0.48712 1.93439 24 (A)--V 0.51334 2.50013 25 (A)--V 0.64552 3.17896 26 (A)--V 0.68279 2.51308 27 (A)--V 0.74925 2.66052 28 (A)--V 0.79183 2.62819 29 (A)--V 0.81117 2.59940 30 (A)--V 0.82361 2.61187 31 (A)--V 0.85015 3.53888 32 (A)--V 0.91485 3.46037 33 (A)--V 0.93616 2.58435 34 (A)--V 1.00883 3.37487 35 (A)--V 1.01497 3.21378 36 (A)--V 1.10446 2.95339 37 (A)--V 1.13601 2.96004 38 (A)--V 1.26224 2.88194 39 (A)--V 1.34076 2.54449 40 (A)--V 1.41644 2.56610 41 (A)--V 1.46409 2.67453 42 (A)--V 1.50170 2.76070 43 (A)--V 1.54895 2.75583 44 (A)--V 1.60721 2.93282 45 (A)--V 1.71339 2.80262 46 (A)--V 1.75070 3.09009 47 (A)--V 1.81155 2.91697 48 (A)--V 1.82381 3.42379 49 (A)--V 1.91358 3.91775 50 (A)--V 2.06093 3.60646 51 (A)--V 2.17671 3.92960 52 (A)--V 2.26907 3.49822 53 (A)--V 2.33533 3.58430 54 (A)--V 2.42813 3.97201 55 (A)--V 2.49970 4.25101 56 (A)--V 2.62292 3.90623 57 (A)--V 2.69622 4.59883 58 (A)--V 2.86696 4.68551 59 (A)--V 2.97524 4.62150 60 (A)--V 3.00245 4.90592 61 (A)--V 3.48586 9.74811 62 (A)--V 3.82564 10.39516 63 (A)--V 3.89043 10.67874 64 (A)--V 4.15795 10.13301 Total kinetic energy from orbitals= 2.626627054346D+02 Exact polarizability: 27.521 -2.431 25.593 -0.008 -0.014 10.563 Approx polarizability: 42.990 1.159 43.664 -0.019 -0.032 14.343 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016538 0.000022174 0.000002005 2 8 0.000028876 -0.000012930 0.000001648 3 8 -0.000022497 -0.000004418 0.000002156 4 8 -0.000024185 -0.000005753 -0.000000746 5 1 0.000034386 -0.000002777 -0.000001792 6 1 -0.000000042 0.000003704 -0.000003270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034386 RMS 0.000015165 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000017( 1) 0.000022( 7) 0.000002( 13) 2 O 0.000029( 2) -0.000013( 8) 0.000002( 14) 3 O -0.000022( 3) -0.000004( 9) 0.000002( 15) 4 O -0.000024( 4) -0.000006( 10) -0.000001( 16) 5 H 0.000034( 5) -0.000003( 11) -0.000002( 17) 6 H 0.000000( 6) 0.000004( 12) -0.000003( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000034386 RMS 0.000015165 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2845811124 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 121.2845811124 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= 2809268. SCF Done: E(RB+HF-LYP) = -264.880446022 A.U. after 10 cycles Convg = 0.2216D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 64 NOA= 16 NOB= 16 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 2594584. 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= 7.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 21.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27344 -19.23387 -19.18137 -10.34814 -1.18872 Alpha occ. eigenvalues -- -1.07273 -0.95785 -0.66287 -0.57940 -0.51065 Alpha occ. eigenvalues -- -0.49302 -0.43781 -0.41812 -0.38780 -0.32408 Alpha occ. eigenvalues -- -0.29682 Alpha virt. eigenvalues -- -0.02139 -0.01583 0.09763 0.13579 0.23240 Alpha virt. eigenvalues -- 0.27382 0.48921 0.51429 0.64676 0.68389 Alpha virt. eigenvalues -- 0.74919 0.79066 0.81275 0.82540 0.84825 Alpha virt. eigenvalues -- 0.91589 0.93495 1.00915 1.01568 1.10341 Alpha virt. eigenvalues -- 1.13509 1.26256 1.34126 1.41709 1.46379 Alpha virt. eigenvalues -- 1.50290 1.54912 1.60735 1.71189 1.75152 Alpha virt. eigenvalues -- 1.81291 1.82563 1.91317 2.06148 2.17695 Alpha virt. eigenvalues -- 2.26893 2.33536 2.42683 2.50064 2.62437 Alpha virt. eigenvalues -- 2.69594 2.86870 2.97492 3.00317 3.48397 Alpha virt. eigenvalues -- 3.82791 3.88956 4.15969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.497903 0.534110 0.223813 -0.022564 -0.008417 0.370243 2 O 0.534110 7.965744 -0.065948 -0.017731 0.052905 -0.043539 3 O 0.223813 -0.065948 8.062291 0.080770 -0.030089 -0.070922 4 O -0.022564 -0.017731 0.080770 8.148596 0.200191 0.002559 5 H -0.008417 0.052905 -0.030089 0.200191 0.350406 0.002413 6 H 0.370243 -0.043539 -0.070922 0.002559 0.002413 0.559477 Mulliken atomic charges: 1 1 C 0.404913 2 O -0.425541 3 O -0.199914 4 O -0.391821 5 H 0.432592 6 H 0.179770 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.584683 2 O -0.425541 3 O -0.199914 4 O 0.040772 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.927262 2 O -0.616902 3 O -0.411892 4 O -0.236473 5 H 0.305822 6 H 0.032184 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.959445 2 O -0.616902 3 O -0.411892 4 O 0.069349 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.6540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1249 Y= 0.8842 Z= 0.0000 Tot= 1.4308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4628 YY= -19.7229 ZZ= -21.9401 XY= -3.9520 XZ= 0.0064 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0875 YY= 2.6524 ZZ= 0.4352 XY= -3.9520 XZ= 0.0064 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5370 YYY= -2.6358 ZZZ= 0.0011 XYY= 0.7957 XXY= 4.1144 XXZ= -0.0046 XZZ= 0.0208 YZZ= -0.3621 YYZ= 0.0021 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.7017 YYYY= -66.0432 ZZZZ= -16.2107 XXXY= -3.0198 XXXZ= 0.0498 YYYX= -5.9542 YYYZ= 0.0253 ZZZX= 0.0429 ZZZY= 0.0297 XXYY= -35.8386 XXZZ= -29.6293 YYZZ= -15.0841 XXYZ= 0.0090 YYXZ= 0.0201 ZZXY= 0.5017 N-N= 1.212845811124D+02 E-N=-8.657752627527D+02 KE= 2.626636566086D+02 Exact polarizability: 27.431 -2.421 25.567 -0.008 -0.014 10.562 Approx polarizability: 42.759 1.138 43.641 -0.019 -0.032 14.343 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002740642 -0.001056854 0.000004505 2 8 0.001304422 0.000821495 0.000000356 3 8 0.001637492 0.000564013 0.000000664 4 8 0.000409503 -0.000295997 -0.000000242 5 1 -0.000572445 0.000050912 -0.000001983 6 1 -0.000038331 -0.000083570 -0.000003299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740642 RMS 0.000900555 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2845811124 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 121.2845811124 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= 2809268. SCF Done: E(RB+HF-LYP) = -264.878969696 A.U. after 9 cycles Convg = 0.9767D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 64 NOA= 16 NOB= 16 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 2594584. 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= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 21.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27319 -19.23120 -19.18479 -10.35152 -1.18804 Alpha occ. eigenvalues -- -1.07576 -0.95635 -0.66318 -0.58148 -0.51299 Alpha occ. eigenvalues -- -0.49355 -0.43759 -0.41590 -0.38912 -0.32805 Alpha occ. eigenvalues -- -0.29477 Alpha virt. eigenvalues -- -0.02480 -0.01390 0.09418 0.13360 0.23061 Alpha virt. eigenvalues -- 0.26787 0.48503 0.51238 0.64421 0.68168 Alpha virt. eigenvalues -- 0.74921 0.79272 0.80951 0.82229 0.85203 Alpha virt. eigenvalues -- 0.91372 0.93740 1.00858 1.01416 1.10558 Alpha virt. eigenvalues -- 1.13697 1.26192 1.34025 1.41577 1.46432 Alpha virt. eigenvalues -- 1.50058 1.54881 1.60705 1.71484 1.74987 Alpha virt. eigenvalues -- 1.81023 1.82200 1.91399 2.06037 2.17649 Alpha virt. eigenvalues -- 2.26917 2.33532 2.42940 2.49877 2.62147 Alpha virt. eigenvalues -- 2.69649 2.86518 2.97552 3.00180 3.48773 Alpha virt. eigenvalues -- 3.82336 3.89129 4.15622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.493119 0.532169 0.232004 -0.022760 -0.009044 0.368548 2 O 0.532169 7.980379 -0.066148 -0.017573 0.051090 -0.045138 3 O 0.232004 -0.066148 8.046682 0.082435 -0.028989 -0.071327 4 O -0.022760 -0.017573 0.082435 8.132396 0.200401 0.002581 5 H -0.009044 0.051090 -0.028989 0.200401 0.351759 0.002406 6 H 0.368548 -0.045138 -0.071327 0.002581 0.002406 0.574351 Mulliken atomic charges: 1 1 C 0.405963 2 O -0.434780 3 O -0.194658 4 O -0.377481 5 H 0.432377 6 H 0.168579 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.574542 2 O -0.434780 3 O -0.194658 4 O 0.054896 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.931099 2 O -0.630717 3 O -0.409912 4 O -0.213990 5 H 0.301923 6 H 0.021597 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.952696 2 O -0.630717 3 O -0.409912 4 O 0.087932 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.7156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8605 Y= 0.8609 Z= 0.0000 Tot= 1.2172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4880 YY= -19.7772 ZZ= -21.9433 XY= -3.9587 XZ= 0.0064 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0852 YY= 2.6257 ZZ= 0.4595 XY= -3.9587 XZ= 0.0064 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4206 YYY= -2.7564 ZZZ= 0.0010 XYY= 1.0840 XXY= 4.0002 XXZ= -0.0048 XZZ= 0.1176 YZZ= -0.3692 YYZ= 0.0021 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.8278 YYYY= -66.3084 ZZZZ= -16.2208 XXXY= -3.0983 XXXZ= 0.0499 YYYX= -5.8157 YYYZ= 0.0254 ZZZX= 0.0429 ZZZY= 0.0298 XXYY= -36.0217 XXZZ= -29.6486 YYZZ= -15.1031 XXYZ= 0.0092 YYXZ= 0.0201 ZZXY= 0.5017 N-N= 1.212845811124D+02 E-N=-8.657494528253D+02 KE= 2.626617398730D+02 Exact polarizability: 27.617 -2.443 25.619 -0.008 -0.015 10.563 Approx polarizability: 43.235 1.177 43.688 -0.019 -0.032 14.344 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002794504 0.001077317 -0.000000505 2 8 -0.001368701 -0.000882986 0.000002960 3 8 -0.001624782 -0.000512430 0.000003641 4 8 -0.000367223 0.000344617 -0.000001259 5 1 0.000533324 -0.000116953 -0.000001590 6 1 0.000032879 0.000090435 -0.000003248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794504 RMS 0.000915496 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2845811124 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 121.2845811124 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= 2809268. SCF Done: E(RB+HF-LYP) = -264.879055717 A.U. after 10 cycles Convg = 0.1539D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 64 NOA= 16 NOB= 16 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 2594584. 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= 5.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 21.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27371 -19.23210 -19.18308 -10.35050 -1.18855 Alpha occ. eigenvalues -- -1.07413 -0.95702 -0.66361 -0.58122 -0.51153 Alpha occ. eigenvalues -- -0.49373 -0.43781 -0.41698 -0.38824 -0.32603 Alpha occ. eigenvalues -- -0.29559 Alpha virt. eigenvalues -- -0.02370 -0.01472 0.09464 0.13459 0.23084 Alpha virt. eigenvalues -- 0.26994 0.48591 0.51222 0.64593 0.68242 Alpha virt. eigenvalues -- 0.74945 0.79183 0.80874 0.82438 0.85037 Alpha virt. eigenvalues -- 0.91500 0.93647 1.00894 1.01553 1.10437 Alpha virt. eigenvalues -- 1.13562 1.26289 1.34028 1.41598 1.46405 Alpha virt. eigenvalues -- 1.50166 1.54876 1.60629 1.71396 1.75080 Alpha virt. eigenvalues -- 1.81190 1.82365 1.91357 2.06079 2.17629 Alpha virt. eigenvalues -- 2.26897 2.33487 2.42878 2.49924 2.62267 Alpha virt. eigenvalues -- 2.69551 2.86746 2.97490 3.00243 3.48623 Alpha virt. eigenvalues -- 3.82626 3.88974 4.15702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495714 0.535039 0.226909 -0.022895 -0.008223 0.367753 2 O 0.535039 7.965868 -0.066411 -0.017309 0.051071 -0.044621 3 O 0.226909 -0.066411 8.062579 0.081276 -0.029286 -0.072630 4 O -0.022895 -0.017309 0.081276 8.137207 0.201629 0.002590 5 H -0.008223 0.051071 -0.029286 0.201629 0.345639 0.002430 6 H 0.367753 -0.044621 -0.072630 0.002590 0.002430 0.578350 Mulliken atomic charges: 1 1 C 0.405703 2 O -0.423637 3 O -0.202437 4 O -0.382498 5 H 0.436741 6 H 0.166127 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571830 2 O -0.423637 3 O -0.202437 4 O 0.054244 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.930516 2 O -0.617126 3 O -0.419284 4 O -0.220910 5 H 0.307528 6 H 0.019275 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.949792 2 O -0.617126 3 O -0.419284 4 O 0.086618 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.6990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9812 Y= 0.7495 Z= 0.0001 Tot= 1.2347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4622 YY= -19.7786 ZZ= -21.9456 XY= -3.9136 XZ= 0.0063 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0667 YY= 2.6169 ZZ= 0.4499 XY= -3.9136 XZ= 0.0063 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0358 YYY= -3.0092 ZZZ= 0.0011 XYY= 1.0135 XXY= 3.8599 XXZ= -0.0046 XZZ= 0.0750 YZZ= -0.4096 YYZ= 0.0022 XYZ= -0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.7249 YYYY= -66.3746 ZZZZ= -16.2261 XXXY= -2.9192 XXXZ= 0.0497 YYYX= -5.7204 YYYZ= 0.0254 ZZZX= 0.0428 ZZZY= 0.0297 XXYY= -35.9902 XXZZ= -29.6381 YYZZ= -15.1066 XXYZ= 0.0091 YYXZ= 0.0200 ZZXY= 0.5217 N-N= 1.212845811124D+02 E-N=-8.657572227483D+02 KE= 2.626621617632D+02 Exact polarizability: 27.533 -2.458 25.649 -0.008 -0.015 10.567 Approx polarizability: 42.981 1.162 43.809 -0.019 -0.032 14.351 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330292 -0.001888992 0.000003534 2 8 0.000056963 0.001506342 0.000000681 3 8 0.000121591 0.000502213 0.000001831 4 8 0.000123164 0.000348380 -0.000000557 5 1 0.000159257 -0.000563103 -0.000002029 6 1 -0.000130683 0.000095159 -0.000003459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888992 RMS 0.000611094 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2845811124 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 121.2845811124 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= 2809268. SCF Done: E(RB+HF-LYP) = -264.880353111 A.U. after 10 cycles Convg = 0.1535D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 64 NOA= 16 NOB= 16 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 2594584. 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= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 21.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27291 -19.23296 -19.18309 -10.34918 -1.18820 Alpha occ. eigenvalues -- -1.07437 -0.95718 -0.66240 -0.57969 -0.51207 Alpha occ. eigenvalues -- -0.49281 -0.43757 -0.41711 -0.38869 -0.32611 Alpha occ. eigenvalues -- -0.29601 Alpha virt. eigenvalues -- -0.02250 -0.01501 0.09686 0.13511 0.23216 Alpha virt. eigenvalues -- 0.27176 0.48831 0.51444 0.64508 0.68310 Alpha virt. eigenvalues -- 0.74908 0.79161 0.81361 0.82306 0.84990 Alpha virt. eigenvalues -- 0.91468 0.93582 1.00872 1.01445 1.10451 Alpha virt. eigenvalues -- 1.13645 1.26158 1.34124 1.41690 1.46413 Alpha virt. eigenvalues -- 1.50174 1.54914 1.60813 1.71281 1.75058 Alpha virt. eigenvalues -- 1.81118 1.82397 1.91359 2.06107 2.17713 Alpha virt. eigenvalues -- 2.26916 2.33578 2.42747 2.50016 2.62316 Alpha virt. eigenvalues -- 2.69692 2.86645 2.97557 3.00248 3.48547 Alpha virt. eigenvalues -- 3.82501 3.89111 4.15887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495262 0.531254 0.228974 -0.022412 -0.009270 0.370940 2 O 0.531254 7.980182 -0.065680 -0.018001 0.052927 -0.044032 3 O 0.228974 -0.065680 8.046408 0.081914 -0.029776 -0.069661 4 O -0.022412 -0.018001 0.081914 8.143812 0.198930 0.002551 5 H -0.009270 0.052927 -0.029776 0.198930 0.356602 0.002388 6 H 0.370940 -0.044032 -0.069661 0.002551 0.002388 0.555642 Mulliken atomic charges: 1 1 C 0.405251 2 O -0.436650 3 O -0.192179 4 O -0.386794 5 H 0.428198 6 H 0.182173 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.587424 2 O -0.436650 3 O -0.192179 4 O 0.041404 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.928059 2 O -0.630481 3 O -0.402728 4 O -0.229438 5 H 0.300163 6 H 0.034424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.962483 2 O -0.630481 3 O -0.402728 4 O 0.070725 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.6710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0045 Y= 0.9954 Z= -0.0001 Tot= 1.4142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4884 YY= -19.7223 ZZ= -21.9378 XY= -3.9966 XZ= 0.0064 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1056 YY= 2.6605 ZZ= 0.4451 XY= -3.9966 XZ= 0.0064 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9216 YYY= -2.3840 ZZZ= 0.0010 XYY= 0.8666 XXY= 4.2541 XXZ= -0.0048 XZZ= 0.0631 YZZ= -0.3217 YYZ= 0.0019 XYZ= -0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.8031 YYYY= -65.9819 ZZZZ= -16.2053 XXXY= -3.1973 XXXZ= 0.0500 YYYX= -6.0472 YYYZ= 0.0253 ZZZX= 0.0429 ZZZY= 0.0298 XXYY= -35.8715 XXZZ= -29.6397 YYZZ= -15.0810 XXYZ= 0.0091 YYXZ= 0.0202 ZZXY= 0.4819 N-N= 1.212845811124D+02 E-N=-8.657673972283D+02 KE= 2.626632330595D+02 Exact polarizability: 27.511 -2.406 25.539 -0.008 -0.014 10.559 Approx polarizability: 43.001 1.154 43.524 -0.019 -0.032 14.336 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393783 0.001897662 0.000000486 2 8 -0.000106707 -0.001569582 0.000002618 3 8 -0.000119513 -0.000433526 0.000002473 4 8 -0.000104500 -0.000308925 -0.000000940 5 1 -0.000192426 0.000485658 -0.000001546 6 1 0.000129363 -0.000071287 -0.000003091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897662 RMS 0.000616192 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2845811124 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 121.2845811124 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= 2809268. SCF Done: E(RB+HF-LYP) = -264.879677582 A.U. after 8 cycles Convg = 0.7990D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 64 NOA= 16 NOB= 16 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 2594584. 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= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 21.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27330 -19.23253 -19.18308 -10.34984 -1.18837 Alpha occ. eigenvalues -- -1.07425 -0.95710 -0.66300 -0.58045 -0.51179 Alpha occ. eigenvalues -- -0.49326 -0.43769 -0.41705 -0.38846 -0.32607 Alpha occ. eigenvalues -- -0.29580 Alpha virt. eigenvalues -- -0.02310 -0.01485 0.09605 0.13456 0.23150 Alpha virt. eigenvalues -- 0.27084 0.48707 0.51339 0.64552 0.68279 Alpha virt. eigenvalues -- 0.74924 0.79182 0.81117 0.82360 0.85017 Alpha virt. eigenvalues -- 0.91484 0.93616 1.00881 1.01499 1.10446 Alpha virt. eigenvalues -- 1.13602 1.26224 1.34076 1.41644 1.46409 Alpha virt. eigenvalues -- 1.50170 1.54895 1.60721 1.71339 1.75069 Alpha virt. eigenvalues -- 1.81154 1.82381 1.91358 2.06093 2.17671 Alpha virt. eigenvalues -- 2.26907 2.33533 2.42813 2.49970 2.62292 Alpha virt. eigenvalues -- 2.69622 2.86696 2.97524 3.00245 3.48586 Alpha virt. eigenvalues -- 3.82564 3.89043 4.15795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495477 0.533129 0.227917 -0.022662 -0.008738 0.369437 2 O 0.533129 7.973069 -0.066041 -0.017652 0.051995 -0.044330 3 O 0.227917 -0.066041 8.054472 0.081617 -0.029535 -0.071129 4 O -0.022662 -0.017652 0.081617 8.140474 0.200310 0.002570 5 H -0.008738 0.051995 -0.029535 0.200310 0.351072 0.002409 6 H 0.369437 -0.044330 -0.071129 0.002570 0.002409 0.566843 Mulliken atomic charges: 1 1 C 0.405440 2 O -0.430169 3 O -0.197302 4 O -0.384656 5 H 0.432487 6 H 0.174200 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.579640 2 O -0.430169 3 O -0.197302 4 O 0.047831 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.929259 2 O -0.623831 3 O -0.411011 4 O -0.225186 5 H 0.303864 6 H 0.026905 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.956164 2 O -0.623831 3 O -0.411011 4 O 0.078679 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.6845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9929 Y= 0.8726 Z= -0.0507 Tot= 1.3228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4752 YY= -19.7498 ZZ= -21.9417 XY= -3.9556 XZ= 0.0182 YZ= -0.0053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0863 YY= 2.6391 ZZ= 0.4472 XY= -3.9556 XZ= 0.0182 YZ= -0.0053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9783 YYY= -2.6957 ZZZ= -0.0504 XYY= 0.9395 XXY= 4.0577 XXZ= -0.0720 XZZ= 0.0691 YZZ= -0.3656 YYZ= -0.0335 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.7634 YYYY= -66.1746 ZZZZ= -16.2158 XXXY= -3.0597 XXXZ= 0.0712 YYYX= -5.8858 YYYZ= 0.0158 ZZZX= 0.0579 ZZZY= 0.0226 XXYY= -35.9295 XXZZ= -29.6389 YYZZ= -15.0935 XXYZ= 0.0166 YYXZ= 0.0317 ZZXY= 0.5016 N-N= 1.212845811124D+02 E-N=-8.657623893587D+02 KE= 2.626626901972D+02 Exact polarizability: 27.522 -2.431 25.593 -0.008 -0.011 10.563 Approx polarizability: 42.990 1.159 43.664 -0.016 -0.021 14.343 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028710 0.000010564 -0.000605177 2 8 -0.000022673 -0.000025484 0.000663663 3 8 0.000002714 0.000021862 0.000233107 4 8 0.000002772 0.000024884 0.000558907 5 1 -0.000014501 -0.000031373 -0.000647184 6 1 0.000002977 -0.000000452 -0.000203315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663663 RMS 0.000301662 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. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2845811124 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 The nuclear repulsion energy is now 121.2845811124 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= 2809268. SCF Done: E(RB+HF-LYP) = -264.879677572 A.U. after 8 cycles Convg = 0.8289D-08 -V/T = 2.0084 S**2 = 0.0000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 64 NOA= 16 NOB= 16 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 2594584. 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= 4.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 21.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.27330 -19.23253 -19.18308 -10.34984 -1.18837 Alpha occ. eigenvalues -- -1.07424 -0.95710 -0.66300 -0.58045 -0.51179 Alpha occ. eigenvalues -- -0.49326 -0.43769 -0.41705 -0.38846 -0.32606 Alpha occ. eigenvalues -- -0.29580 Alpha virt. eigenvalues -- -0.02310 -0.01485 0.09605 0.13456 0.23150 Alpha virt. eigenvalues -- 0.27084 0.48707 0.51339 0.64552 0.68279 Alpha virt. eigenvalues -- 0.74924 0.79182 0.81117 0.82361 0.85016 Alpha virt. eigenvalues -- 0.91484 0.93616 1.00881 1.01499 1.10446 Alpha virt. eigenvalues -- 1.13601 1.26224 1.34076 1.41644 1.46409 Alpha virt. eigenvalues -- 1.50170 1.54895 1.60721 1.71339 1.75070 Alpha virt. eigenvalues -- 1.81155 1.82381 1.91358 2.06093 2.17671 Alpha virt. eigenvalues -- 2.26907 2.33532 2.42813 2.49970 2.62292 Alpha virt. eigenvalues -- 2.69621 2.86696 2.97524 3.00245 3.48586 Alpha virt. eigenvalues -- 3.82564 3.89043 4.15795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495481 0.533134 0.227910 -0.022662 -0.008737 0.369435 2 O 0.533134 7.973046 -0.066042 -0.017652 0.051994 -0.044330 3 O 0.227910 -0.066042 8.054499 0.081615 -0.029535 -0.071132 4 O -0.022662 -0.017652 0.081615 8.140477 0.200313 0.002570 5 H -0.008737 0.051994 -0.029535 0.200313 0.351058 0.002409 6 H 0.369435 -0.044330 -0.071132 0.002570 0.002409 0.566856 Mulliken atomic charges: 1 1 C 0.405438 2 O -0.430151 3 O -0.197316 4 O -0.384661 5 H 0.432498 6 H 0.174192 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.579630 2 O -0.430151 3 O -0.197316 4 O 0.047837 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.929258 2 O -0.623809 3 O -0.411030 4 O -0.225192 5 H 0.303876 6 H 0.026897 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.956155 2 O -0.623809 3 O -0.411030 4 O 0.078684 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 223.6845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9930 Y= 0.8725 Z= 0.0507 Tot= 1.3228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4752 YY= -19.7498 ZZ= -21.9417 XY= -3.9555 XZ= -0.0054 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0863 YY= 2.6391 ZZ= 0.4472 XY= -3.9555 XZ= -0.0054 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9782 YYY= -2.6961 ZZZ= 0.0525 XYY= 0.9395 XXY= 4.0575 XXZ= 0.0626 XZZ= 0.0690 YZZ= -0.3657 YYZ= 0.0377 XYZ= -0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.7633 YYYY= -66.1747 ZZZZ= -16.2158 XXXY= -3.0595 XXXZ= 0.0285 YYYX= -5.8856 YYYZ= 0.0350 ZZZX= 0.0278 ZZZY= 0.0369 XXYY= -35.9295 XXZZ= -29.6388 YYZZ= -15.0935 XXYZ= 0.0016 YYXZ= 0.0085 ZZXY= 0.5017 N-N= 1.212845811124D+02 E-N=-8.657623997264D+02 KE= 2.626626911128D+02 Exact polarizability: 27.522 -2.431 25.593 -0.007 -0.018 10.563 Approx polarizability: 42.990 1.159 43.664 -0.022 -0.043 14.343 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025230 0.000006719 0.000609175 2 8 -0.000021662 -0.000022654 -0.000660338 3 8 0.000004691 0.000022994 -0.000228812 4 8 0.000002740 0.000023933 -0.000560406 5 1 -0.000013916 -0.000030994 0.000643613 6 1 0.000002916 0.000000003 0.000196767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660338 RMS 0.000300967 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= 7.7089602044D-05 Isotropic polarizability= 21.23 Bohr**3. 1 2 3 1 0.275225D+02 2 -0.243110D+01 0.255931D+02 3 -0.794274D-02 -0.144817D-01 0.105627D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.9411308634D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 3.1498710280D-04 Max difference in off-diagonal hyperpolarizabilities= 2.8055373491D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.491511D+02 K= 2 block: 1 2 1 0.575601D+01 2 -0.137418D+02 0.292380D+02 K= 3 block: 1 2 3 1 0.253102D-01 2 0.101092D-01 -0.124854D-01 3 -0.260581D+00 0.210448D+01 -0.669260D-02 Full mass-weighted force constant matrix: Low frequencies --- -19.9407 -12.9788 -7.9609 0.0011 0.0012 0.0013 Low frequencies --- 338.1868 353.0493 471.7219 Diagonal vibrational polarizability: 8.6554384 3.9224110 19.7777831 Diagonal vibrational hyperpolarizability: 16.7188277 -7.2671004 0.1669084 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 -- 338.1859 353.0492 471.7215 Red. masses -- 1.9359 7.0101 1.3922 Frc consts -- 0.1305 0.5148 0.1825 IR Inten -- 21.0322 25.8935 122.5841 Raman Activ -- 3.0089 1.5994 0.3845 Depolar (P) -- 0.7500 0.2949 0.7500 Depolar (U) -- 0.8571 0.4555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.05 0.09 0.00 0.00 0.00 -0.11 2 8 0.00 0.00 0.05 0.42 -0.08 0.00 0.00 0.00 0.09 3 8 0.00 0.00 0.16 0.01 0.14 0.00 0.00 0.00 0.09 4 8 0.00 0.00 -0.13 -0.41 -0.13 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.86 -0.72 0.16 0.00 0.00 0.00 -0.86 6 1 0.00 0.00 -0.44 -0.22 -0.08 0.00 0.00 0.00 -0.48 4 5 6 A A A Frequencies -- 848.5323 892.9915 994.6472 Red. masses -- 8.0105 8.9954 1.5818 Frc consts -- 3.3982 4.2264 0.9220 IR Inten -- 6.7694 23.0105 0.1440 Raman Activ -- 7.5967 7.2171 2.6301 Depolar (P) -- 0.5777 0.1683 0.7500 Depolar (U) -- 0.7324 0.2881 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 0.29 0.00 -0.08 -0.09 0.00 0.00 0.00 0.21 2 8 0.28 0.12 0.00 -0.16 -0.11 0.00 0.00 0.00 -0.06 3 8 -0.31 -0.10 0.00 0.08 0.55 0.00 0.00 0.00 -0.04 4 8 0.28 -0.24 0.00 0.19 -0.37 0.00 0.00 0.00 -0.01 5 1 0.37 -0.33 0.00 -0.30 0.13 0.00 0.00 0.00 0.06 6 1 -0.41 0.26 0.00 -0.50 -0.33 0.00 0.00 0.00 -0.97 7 8 9 A A A Frequencies -- 1167.5172 1374.8674 1520.8163 Red. masses -- 6.9097 1.2029 1.1576 Frc consts -- 5.5493 1.3397 1.5775 IR Inten -- 123.7762 17.0017 101.5521 Raman Activ -- 2.3593 5.5420 7.2265 Depolar (P) -- 0.6684 0.4965 0.7493 Depolar (U) -- 0.8012 0.6635 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.48 -0.14 0.00 0.08 -0.02 0.00 -0.02 -0.03 0.00 2 8 0.00 0.09 0.00 0.00 0.08 0.00 0.01 0.01 0.00 3 8 -0.43 0.10 0.00 -0.01 -0.03 0.00 0.02 0.06 0.00 4 8 0.03 -0.08 0.00 -0.01 0.01 0.00 -0.07 0.00 0.00 5 1 0.02 -0.09 0.00 0.08 -0.08 0.00 0.68 -0.72 0.00 6 1 0.73 0.03 0.00 -0.80 -0.57 0.00 0.08 0.04 0.00 10 11 12 A A A Frequencies -- 1812.1448 3113.7360 3470.4971 Red. masses -- 7.8887 1.0946 1.0662 Frc consts -- 15.2631 6.2530 7.5661 IR Inten -- 234.0881 19.3185 53.0010 Raman Activ -- 7.8516 110.1487 26.0566 Depolar (P) -- 0.0871 0.2968 0.1440 Depolar (U) -- 0.1602 0.4578 0.2517 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.55 0.00 0.04 -0.08 0.00 0.00 -0.01 0.00 2 8 -0.16 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.00 5 1 0.24 -0.32 0.00 0.01 0.03 0.00 -0.69 -0.72 0.00 6 1 -0.50 0.18 0.00 -0.52 0.85 0.00 -0.01 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 62.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 88.90181 239.18634 328.08815 X 0.99814 -0.06097 0.00061 Y 0.06097 0.99814 0.00106 Z -0.00067 -0.00102 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.97426 0.36212 0.26400 Rotational constants (GHZ): 20.30039 7.54534 5.50078 Zero-point vibrational energy 97846.8 (Joules/Mol) 23.38594 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 486.57 507.96 678.70 1220.85 1284.81 (Kelvin) 1431.07 1679.79 1978.13 2188.11 2607.27 4479.97 4993.27 Zero-point correction= 0.037268 (Hartree/Particle) Thermal correction to Energy= 0.041270 Thermal correction to Enthalpy= 0.042215 Thermal correction to Gibbs Free Energy= 0.011164 Sum of electronic and zero-point Energies= -264.842391 Sum of electronic and thermal Energies= -264.838388 Sum of electronic and thermal Enthalpies= -264.837444 Sum of electronic and thermal Free Energies= -264.868494 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.898 12.346 65.351 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.293 Rotational 0.889 2.981 23.460 Vibrational 24.120 6.384 3.598 Vibration 1 0.718 1.599 1.221 Vibration 2 0.729 1.569 1.153 Vibration 3 0.829 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.732396D-05 -5.135254 -11.824359 Total V=0 0.101565D+13 12.006743 27.646546 Vib (Bot) 0.127654D-16 -16.893966 -38.899794 Vib (Bot) 1 0.549690D+00 -0.259882 -0.598400 Vib (Bot) 2 0.521552D+00 -0.282703 -0.650947 Vib (Bot) 3 0.357053D+00 -0.447268 -1.029872 Vib (V=0) 0.177023D+01 0.248031 0.571112 Vib (V=0) 1 0.124307D+01 0.094497 0.217588 Vib (V=0) 2 0.122251D+01 0.087251 0.200904 Vib (V=0) 3 0.111440D+01 0.047041 0.108316 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191888D+08 7.283047 16.769835 Rotational 0.298996D+05 4.475665 10.305600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016538 0.000022174 0.000002005 2 8 0.000028876 -0.000012930 0.000001648 3 8 -0.000022497 -0.000004418 0.000002156 4 8 -0.000024185 -0.000005753 -0.000000746 5 1 0.000034386 -0.000002777 -0.000001792 6 1 -0.000000042 0.000003704 -0.000003270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034386 RMS 0.000015165 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000017( 1) 0.000022( 7) 0.000002( 13) 2 O 0.000029( 2) -0.000013( 8) 0.000002( 14) 3 O -0.000022( 3) -0.000004( 9) 0.000002( 15) 4 O -0.000024( 4) -0.000006( 10) -0.000001( 16) 5 H 0.000034( 5) -0.000003( 11) -0.000002( 17) 6 H 0.000000( 6) 0.000004( 12) -0.000003( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000034386 RMS 0.000015165 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 1.06510 Y1 0.08679 0.63172 Z1 0.00103 -0.00001 0.17332 X2 -0.75892 -0.00927 -0.00081 0.86762 Y2 0.00472 -0.11391 0.00001 -0.05386 0.10532 Z2 -0.00082 0.00000 -0.07093 0.00100 -0.00008 X3 -0.15646 0.04998 -0.00013 -0.08044 0.05390 Y3 0.09423 -0.23132 0.00016 0.05748 -0.01366 Z3 -0.00014 0.00010 -0.05642 -0.00015 0.00007 X4 -0.01098 0.00431 -0.00002 0.01341 0.02190 Y4 -0.03164 -0.07511 -0.00002 -0.00749 0.00055 Z4 -0.00001 0.00002 0.00032 0.00002 0.00003 X5 0.01179 -0.00469 0.00001 -0.00893 -0.00026 Y5 -0.03309 0.00140 -0.00004 0.01433 0.00812 Z5 0.00001 -0.00001 0.00762 0.00000 0.00000 X6 -0.15053 -0.12712 -0.00008 -0.03273 -0.02639 Y6 -0.12101 -0.21278 -0.00010 -0.00118 0.01358 Z6 -0.00008 -0.00010 -0.05392 -0.00006 -0.00003 Z2 X3 Y3 Z3 X4 Z2 0.03355 X3 -0.00015 0.39811 Y3 0.00008 -0.04159 0.43874 Z3 0.02977 0.00045 -0.00014 0.03645 X4 0.00002 -0.13321 -0.12244 -0.00012 0.46606 Y4 -0.00001 -0.00434 -0.14999 0.00003 -0.09177 Z4 -0.00205 -0.00015 -0.00012 -0.01217 0.00062 X5 0.00000 -0.04045 0.00211 -0.00005 -0.33781 Y5 0.00002 -0.04034 -0.00796 -0.00005 0.18379 Z5 -0.00712 -0.00003 0.00000 -0.00366 -0.00049 X6 -0.00005 0.01245 0.01023 0.00001 0.00253 Y6 0.00000 -0.01761 -0.03581 -0.00001 0.00421 Z6 0.01679 0.00001 0.00002 0.00602 -0.00001 Y4 Z4 X5 Y5 Z5 Y4 0.36265 Z4 -0.00022 0.01096 X5 0.12969 -0.00047 0.37812 Y5 -0.13634 0.00028 -0.12784 0.13474 Z5 0.00021 -0.00336 0.00052 -0.00021 0.00631 X6 0.00556 -0.00001 -0.00271 0.00315 0.00000 Y6 -0.00176 0.00001 0.00100 0.00005 0.00000 Z6 0.00001 0.00631 0.00000 0.00000 0.00020 X6 Y6 Z6 X6 0.17098 Y6 0.13458 0.23672 Z6 0.00013 0.00010 0.02460 Eigenvalues --- 0.00963 0.02886 0.03081 0.09390 0.15693 Eigenvalues --- 0.23252 0.26056 0.49317 0.60881 0.81783 Eigenvalues --- 0.88676 1.75357 Angle between quadratic step and forces= 65.64 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000016 0.000040 0.000002 -0.000005 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.32163 -0.00002 0.00000 0.00001 0.00000 -0.32163 Y1 -1.65888 0.00002 0.00000 0.00004 0.00002 -1.65886 Z1 -0.00003 0.00000 0.00000 0.00001 0.00005 0.00002 X2 1.96145 0.00003 0.00000 0.00003 0.00003 1.96148 Y2 -1.75082 -0.00001 0.00000 -0.00005 -0.00006 -1.75088 Z2 0.00270 0.00000 0.00000 0.00006 0.00011 0.00281 X3 -1.67409 -0.00002 0.00000 -0.00004 -0.00005 -1.67414 Y3 0.48953 0.00000 0.00000 -0.00001 -0.00003 0.48950 Z3 -0.00215 0.00000 0.00000 0.00005 0.00008 -0.00207 X4 -0.04571 -0.00002 0.00000 -0.00003 -0.00005 -0.04576 Y4 2.68139 -0.00001 0.00000 -0.00002 -0.00004 2.68136 Z4 -0.00062 0.00000 0.00000 0.00002 0.00006 -0.00056 X5 1.63199 0.00003 0.00000 0.00009 0.00008 1.63207 Y5 1.85674 0.00000 0.00000 0.00008 0.00007 1.85681 Z5 0.00183 0.00000 0.00000 -0.00021 -0.00016 0.00166 X6 -1.63536 0.00000 0.00000 -0.00001 -0.00001 -1.63537 Y6 -3.26430 0.00000 0.00000 0.00006 0.00004 -3.26426 Z6 -0.00111 0.00000 0.00000 -0.00016 -0.00013 -0.00123 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-4.275138D-09 Optimization completed. -- Stationary point found. 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I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 4 minutes 58.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 01:16:25 2011.