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= 1104. 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; ------------------------------------- Glycerol(Glycerin 1,2,3-Propanetriol) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.13125 -0.27341 -0.08079 C 0.38973 -0.23236 0.00497 C 0.93271 1.19408 0.09529 H -1.47593 0.23097 -0.99292 H -1.55388 0.24773 0.79183 H 0.79224 -0.71048 -0.90813 H 0.48025 1.70506 0.95117 H 2.01695 1.14939 0.27293 O 0.60854 1.97283 -1.05118 H 1.11402 1.61802 -1.79904 O -1.48838 -1.65947 -0.07099 H -2.44363 -1.72858 0.07085 O 0.83305 -0.92637 1.16039 H 0.29722 -1.73793 1.19073 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 -1.131255 -0.273411 -0.080786 2 6 0 0.389732 -0.232359 0.004970 3 6 0 0.932710 1.194078 0.095292 4 1 0 -1.475929 0.230969 -0.992917 5 1 0 -1.553877 0.247726 0.791834 6 1 0 0.792238 -0.710483 -0.908135 7 1 0 0.480251 1.705057 0.951167 8 1 0 2.016949 1.149392 0.272929 9 8 0 0.608543 1.972834 -1.051183 10 1 0 1.114021 1.618021 -1.799038 11 8 0 -1.488385 -1.659468 -0.070991 12 1 0 -2.443628 -1.728580 0.070847 13 8 0 0.833045 -0.926368 1.160389 14 1 0 0.297221 -1.737934 1.190735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523956 0.000000 3 C 2.538597 1.528956 0.000000 4 H 1.097808 2.165905 2.813063 0.000000 5 H 1.100754 2.151105 2.750248 1.786531 0.000000 6 H 2.139009 1.106514 2.157302 2.457256 3.051608 7 H 2.752492 2.158024 1.094688 3.127146 2.507365 8 H 3.472847 2.151482 1.099603 3.827018 3.719283 9 O 3.002363 2.454835 1.423359 2.717078 3.323969 10 H 3.401642 2.683830 1.949638 3.046570 3.963332 11 O 1.431361 2.360028 3.745941 2.103297 2.094313 12 H 1.965410 3.204832 4.465668 2.430611 2.284134 13 O 2.413575 1.418861 2.375006 3.362665 2.685466 14 H 2.408763 1.918685 3.193827 3.433508 2.743817 6 7 8 9 10 6 H 0.000000 7 H 3.064176 0.000000 8 H 2.520707 1.769241 0.000000 9 O 2.693399 2.024246 2.101176 0.000000 10 H 2.513799 2.823626 2.308233 0.969890 0.000000 11 O 2.608184 4.029934 4.505035 4.307146 4.527759 12 H 3.530688 4.594986 5.312279 4.926984 5.230017 13 O 2.080159 2.663200 2.549115 3.653330 3.912936 14 H 2.388713 3.456165 3.483745 4.346598 4.568187 11 12 13 14 11 O 0.000000 12 H 0.968186 0.000000 13 O 2.728144 3.545030 0.000000 14 H 2.187807 2.960826 0.972969 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 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 0.805167 -0.785785 0.308650 2 6 0 -0.015477 0.353099 -0.284585 3 6 0 -1.449540 0.379001 0.245036 4 1 0 0.370939 -1.754741 0.029806 5 1 0 0.798675 -0.698815 1.405944 6 1 0 -0.042571 0.213538 -1.381928 7 1 0 -1.435662 0.436971 1.338099 8 1 0 -1.947946 1.285679 -0.127327 9 8 0 -2.171548 -0.803086 -0.082570 10 1 0 -2.317020 -0.801433 -1.041486 11 8 0 2.130134 -0.626893 -0.209046 12 1 0 2.724838 -1.206838 0.288323 13 8 0 0.576072 1.601651 0.038454 14 1 0 1.530584 1.474371 -0.100743 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7090703 2.3084727 1.7649625 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.521544510826 -1.484918926163 0.583264304693 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 1.521544510826 -1.484918926163 0.583264304693 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 1.521544510826 -1.484918926163 0.583264304693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.521544510826 -1.484918926163 0.583264304693 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.029246765721 0.667259902202 -0.537787905372 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 C2 Shell 6 SP 3 bf 17 - 20 -0.029246765721 0.667259902202 -0.537787905372 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 C2 Shell 7 SP 1 bf 21 - 24 -0.029246765721 0.667259902202 -0.537787905372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.029246765721 0.667259902202 -0.537787905372 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.739233565957 0.716208761961 0.463050528289 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.739233565957 0.716208761961 0.463050528289 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.739233565957 0.716208761961 0.463050528289 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.739233565957 0.716208761961 0.463050528289 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.700972561442 -3.315979184443 0.056325264260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.700972561442 -3.315979184443 0.056325264260 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 1.509276927405 -1.320568956043 2.656849142936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 1.509276927405 -1.320568956043 2.656849142936 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.080448009275 0.403528444295 -2.611465606620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.080448009275 0.403528444295 -2.611465606620 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.713008736279 0.825756154198 2.528641331326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.713008736279 0.825756154198 2.528641331326 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -3.681084276612 2.429581517994 -0.240612654409 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 -3.681084276612 2.429581517994 -0.240612654409 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 23 S 6 bf 56 - 56 -4.103630922732 -1.517612605772 -0.156034302918 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 -4.103630922732 -1.517612605772 -0.156034302918 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 -4.103630922732 -1.517612605772 -0.156034302918 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 26 D 1 bf 65 - 70 -4.103630922732 -1.517612605772 -0.156034302918 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -4.378533746851 -1.514488946432 -1.968124155686 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 -4.378533746851 -1.514488946432 -1.968124155686 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 29 S 6 bf 73 - 73 4.025369374768 -1.184655469581 -0.395038943936 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 O11 Shell 30 SP 3 bf 74 - 77 4.025369374768 -1.184655469581 -0.395038943936 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 O11 Shell 31 SP 1 bf 78 - 81 4.025369374768 -1.184655469581 -0.395038943936 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 32 D 1 bf 82 - 87 4.025369374768 -1.184655469581 -0.395038943936 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 5.149197382535 -2.280592563987 0.544851568803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 5.149197382535 -2.280592563987 0.544851568803 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 35 S 6 bf 90 - 90 1.088618914968 3.026681621549 0.072666990575 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 O13 Shell 36 SP 3 bf 91 - 94 1.088618914968 3.026681621549 0.072666990575 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 O13 Shell 37 SP 1 bf 95 - 98 1.088618914968 3.026681621549 0.072666990575 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 38 D 1 bf 99 - 104 1.088618914968 3.026681621549 0.072666990575 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.892383886709 2.786156736845 -0.190376406036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.892383886709 2.786156736845 -0.190376406036 0.1612777588D+00 0.1000000000D+01 There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.1250996269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -344.763991215 A.U. after 12 cycles Convg = 0.4556D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 106 NOA= 25 NOB= 25 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 230 with in-core refinement. Isotropic polarizability for W= 0.000000 42.99 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15817 -19.14863 -19.13640 -10.23249 -10.23189 Alpha occ. eigenvalues -- -10.22857 -1.03575 -1.01962 -1.00394 -0.75603 Alpha occ. eigenvalues -- -0.67775 -0.59370 -0.53120 -0.50634 -0.49139 Alpha occ. eigenvalues -- -0.46367 -0.43515 -0.41540 -0.38807 -0.35907 Alpha occ. eigenvalues -- -0.33764 -0.32841 -0.28535 -0.26849 -0.26222 Alpha virt. eigenvalues -- 0.05355 0.07359 0.11363 0.12492 0.15215 Alpha virt. eigenvalues -- 0.15974 0.17966 0.18434 0.19465 0.21975 Alpha virt. eigenvalues -- 0.24697 0.26887 0.29003 0.52915 0.54081 Alpha virt. eigenvalues -- 0.56051 0.57864 0.61459 0.64594 0.68413 Alpha virt. eigenvalues -- 0.70992 0.75519 0.78736 0.80879 0.82279 Alpha virt. eigenvalues -- 0.83687 0.85699 0.87697 0.89131 0.91996 Alpha virt. eigenvalues -- 0.93864 0.96263 0.97897 1.00922 1.03604 Alpha virt. eigenvalues -- 1.05538 1.08694 1.13004 1.23445 1.25714 Alpha virt. eigenvalues -- 1.27819 1.35229 1.39155 1.46324 1.53508 Alpha virt. eigenvalues -- 1.57851 1.62590 1.65079 1.69949 1.74028 Alpha virt. eigenvalues -- 1.77651 1.82407 1.85657 1.91704 1.92236 Alpha virt. eigenvalues -- 1.92935 2.04453 2.06107 2.09059 2.10528 Alpha virt. eigenvalues -- 2.16631 2.17961 2.28418 2.34032 2.37234 Alpha virt. eigenvalues -- 2.41886 2.47171 2.49272 2.52946 2.55171 Alpha virt. eigenvalues -- 2.61709 2.73466 2.85930 2.88540 2.93687 Alpha virt. eigenvalues -- 3.68617 3.76873 3.88144 4.21396 4.35066 Alpha virt. eigenvalues -- 4.54401 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15817 -19.14863 -19.13640 -10.23249 -10.23189 1 1 C 1S 0.00001 0.00000 0.00002 0.97452 -0.19084 2 2S 0.00023 -0.00003 0.00015 0.04846 -0.00996 3 2PX 0.00028 -0.00002 -0.00002 0.00058 -0.00015 4 2PY 0.00007 0.00001 0.00002 0.00013 -0.00008 5 2PZ -0.00016 -0.00001 -0.00001 -0.00021 0.00005 6 3S -0.00205 0.00013 -0.00039 -0.01534 0.00963 7 3PX -0.00063 0.00018 0.00013 0.00064 -0.00156 8 3PY -0.00041 -0.00021 -0.00016 -0.00065 0.00275 9 3PZ 0.00056 -0.00005 0.00019 0.00024 -0.00078 10 4XX 0.00025 0.00005 0.00002 -0.00865 0.00151 11 4YY 0.00002 -0.00003 -0.00005 -0.00882 0.00147 12 4ZZ 0.00007 0.00001 0.00002 -0.00875 0.00151 13 4XY 0.00003 0.00001 -0.00001 0.00011 0.00002 14 4XZ -0.00011 -0.00003 -0.00003 -0.00011 -0.00003 15 4YZ -0.00002 0.00000 0.00002 0.00009 0.00013 16 2 C 1S -0.00002 0.00001 0.00001 0.19057 0.97418 17 2S -0.00002 0.00008 0.00024 0.00939 0.04904 18 2PX 0.00010 -0.00001 0.00013 0.00002 0.00028 19 2PY 0.00000 0.00001 0.00032 0.00010 0.00039 20 2PZ -0.00001 -0.00002 0.00010 -0.00002 0.00026 21 3S 0.00136 -0.00003 -0.00174 -0.00036 -0.02188 22 3PX -0.00066 0.00015 -0.00002 0.00146 -0.00025 23 3PY -0.00016 -0.00007 -0.00116 -0.00176 0.00129 24 3PZ 0.00047 0.00036 -0.00022 0.00028 -0.00218 25 4XX -0.00008 -0.00004 0.00007 -0.00193 -0.00852 26 4YY 0.00001 0.00002 0.00022 -0.00193 -0.00839 27 4ZZ -0.00003 0.00003 0.00004 -0.00179 -0.00843 28 4XY 0.00004 -0.00002 0.00006 0.00006 0.00011 29 4XZ -0.00002 0.00001 0.00003 -0.00005 0.00003 30 4YZ 0.00001 -0.00001 0.00004 0.00007 0.00007 31 3 C 1S 0.00003 0.00000 0.00000 0.00434 0.03238 32 2S 0.00015 0.00022 0.00006 -0.00017 0.00130 33 2PX -0.00001 -0.00019 0.00003 -0.00014 0.00002 34 2PY -0.00001 -0.00033 0.00001 0.00008 -0.00003 35 2PZ 0.00001 -0.00002 0.00000 -0.00004 0.00003 36 3S -0.00132 -0.00170 0.00080 0.00228 0.00474 37 3PX -0.00047 0.00057 -0.00015 0.00102 0.00264 38 3PY 0.00030 0.00105 -0.00045 -0.00067 0.00014 39 3PZ 0.00013 -0.00028 -0.00028 0.00007 -0.00042 40 4XX 0.00000 0.00009 -0.00005 -0.00016 -0.00057 41 4YY 0.00002 0.00018 0.00001 -0.00012 -0.00044 42 4ZZ 0.00005 0.00000 0.00000 -0.00017 -0.00043 43 4XY -0.00001 0.00011 -0.00001 -0.00001 -0.00002 44 4XZ 0.00000 0.00002 0.00001 0.00000 0.00013 45 4YZ -0.00002 0.00005 0.00003 -0.00002 0.00000 46 4 H 1S 0.00008 0.00008 0.00004 -0.00006 -0.00015 47 2S 0.00002 -0.00032 -0.00005 0.00271 -0.00040 48 5 H 1S 0.00004 -0.00002 0.00003 -0.00003 -0.00028 49 2S 0.00004 0.00004 -0.00005 0.00278 -0.00074 50 6 H 1S 0.00004 0.00001 0.00006 -0.00016 0.00010 51 2S 0.00003 0.00029 0.00004 0.00066 0.00261 52 7 H 1S 0.00006 0.00014 0.00003 -0.00013 -0.00025 53 2S 0.00004 0.00023 0.00002 -0.00039 0.00007 54 8 H 1S 0.00002 0.00000 0.00006 -0.00005 -0.00016 55 2S -0.00004 -0.00007 -0.00010 0.00051 0.00004 56 9 O 1S -0.00001 0.99279 0.00009 0.00002 -0.00006 57 2S -0.00004 0.02600 0.00019 0.00009 -0.00027 58 2PX 0.00000 0.00026 0.00003 0.00001 -0.00004 59 2PY 0.00000 0.00066 0.00003 0.00000 -0.00006 60 2PZ -0.00001 -0.00075 0.00001 0.00000 0.00005 61 3S 0.00031 0.01145 -0.00099 -0.00060 0.00093 62 3PX 0.00011 0.00025 -0.00025 -0.00030 0.00001 63 3PY 0.00011 0.00030 -0.00029 -0.00013 0.00020 64 3PZ 0.00006 0.00027 -0.00004 -0.00009 -0.00023 65 4XX -0.00002 -0.00795 0.00011 0.00002 -0.00011 66 4YY -0.00001 -0.00801 0.00012 0.00007 -0.00021 67 4ZZ -0.00001 -0.00798 0.00013 0.00000 -0.00019 68 4XY 0.00002 -0.00004 -0.00004 -0.00003 0.00001 69 4XZ 0.00001 0.00000 0.00000 -0.00002 -0.00007 70 4YZ 0.00000 0.00002 0.00000 0.00000 0.00003 71 10 H 1S 0.00000 0.00040 0.00005 0.00007 -0.00015 72 2S 0.00003 -0.00109 -0.00007 -0.00018 -0.00015 73 11 O 1S 0.99277 0.00001 -0.00005 -0.00011 0.00004 74 2S 0.02595 0.00004 -0.00007 -0.00023 0.00007 75 2PX -0.00010 -0.00001 0.00000 0.00012 0.00004 76 2PY -0.00066 0.00000 -0.00002 0.00002 -0.00004 77 2PZ 0.00076 0.00000 0.00001 -0.00003 0.00004 78 3S 0.01165 -0.00023 0.00035 0.00236 -0.00119 79 3PX -0.00057 0.00010 -0.00006 -0.00028 0.00001 80 3PY 0.00025 0.00003 0.00015 0.00005 0.00013 81 3PZ 0.00002 -0.00004 -0.00004 0.00001 -0.00027 82 4XX -0.00807 0.00000 -0.00007 -0.00073 0.00022 83 4YY -0.00802 0.00003 -0.00004 -0.00008 0.00011 84 4ZZ -0.00807 0.00002 -0.00007 -0.00016 -0.00001 85 4XY -0.00002 -0.00001 -0.00001 -0.00010 -0.00006 86 4XZ 0.00002 0.00001 0.00001 0.00031 -0.00004 87 4YZ 0.00004 0.00001 0.00001 0.00006 -0.00008 88 12 H 1S 0.00046 0.00001 0.00001 -0.00005 0.00009 89 2S -0.00106 -0.00003 0.00000 0.00025 0.00026 90 13 O 1S 0.00001 -0.00003 0.99277 -0.00009 -0.00016 91 2S -0.00010 0.00007 0.02595 -0.00036 -0.00042 92 2PX -0.00003 -0.00003 0.00055 0.00001 0.00006 93 2PY -0.00003 -0.00001 -0.00077 0.00011 0.00010 94 2PZ 0.00001 0.00001 -0.00030 -0.00001 0.00003 95 3S 0.00057 -0.00030 0.01175 0.00161 0.00389 96 3PX 0.00038 0.00017 -0.00035 -0.00014 -0.00033 97 3PY 0.00009 0.00009 -0.00039 -0.00050 -0.00073 98 3PZ -0.00008 -0.00008 -0.00008 0.00002 0.00002 99 4XX -0.00005 0.00005 -0.00802 -0.00023 -0.00036 100 4YY -0.00011 0.00005 -0.00806 -0.00018 -0.00073 101 4ZZ -0.00006 0.00007 -0.00801 -0.00030 -0.00018 102 4XY -0.00003 -0.00002 0.00001 -0.00009 -0.00026 103 4XZ -0.00001 0.00001 0.00000 0.00006 -0.00013 104 4YZ 0.00000 0.00001 -0.00002 -0.00008 -0.00020 105 14 H 1S -0.00003 -0.00003 0.00043 -0.00009 -0.00001 106 2S -0.00064 -0.00004 -0.00121 0.00015 0.00011 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.22857 -1.03575 -1.01962 -1.00394 -0.75603 1 1 C 1S 0.00184 -0.06653 0.02086 0.02314 -0.10408 2 2S -0.00010 0.12617 -0.04050 -0.04482 0.20710 3 2PX 0.00010 0.06638 -0.04103 -0.05429 -0.07495 4 2PY -0.00003 0.02140 0.00088 0.01656 0.03942 5 2PZ -0.00001 -0.02965 0.01003 0.01144 -0.01430 6 3S -0.00011 0.04095 -0.01025 -0.00609 0.16481 7 3PX -0.00098 0.00080 -0.00426 -0.00007 -0.01901 8 3PY -0.00026 -0.00607 0.00643 0.01215 -0.00110 9 3PZ 0.00059 0.00853 -0.00109 -0.00205 0.00100 10 4XX -0.00015 0.01240 -0.00550 -0.00861 -0.00626 11 4YY -0.00009 -0.00386 0.00320 0.00711 0.00228 12 4ZZ -0.00012 -0.00357 0.00138 0.00186 0.00031 13 4XY -0.00005 0.00086 -0.00169 -0.00340 -0.00312 14 4XZ 0.00005 -0.00682 0.00405 0.00520 0.00400 15 4YZ 0.00000 -0.00141 -0.00026 -0.00131 -0.00221 16 2 C 1S -0.03289 -0.05555 -0.01702 -0.05600 -0.12651 17 2S -0.00198 0.10313 0.03359 0.11031 0.25053 18 2PX 0.00009 0.03409 -0.02260 0.04000 -0.04475 19 2PY -0.00004 0.03052 0.00774 0.08595 -0.08135 20 2PZ -0.00008 0.01746 0.00469 0.01841 0.02650 21 3S 0.00569 0.05390 0.00676 0.02014 0.20811 22 3PX -0.00254 0.00541 -0.01000 0.00047 -0.01050 23 3PY -0.00018 -0.01458 -0.00006 0.00028 -0.02079 24 3PZ 0.00089 0.00072 -0.00015 -0.01079 0.00568 25 4XX 0.00000 0.00149 0.00313 -0.00399 -0.00133 26 4YY 0.00007 0.00635 -0.00027 0.00961 -0.00788 27 4ZZ 0.00013 -0.00393 -0.00058 -0.00509 -0.00001 28 4XY 0.00000 0.00378 0.00316 0.01246 -0.00951 29 4XZ 0.00006 0.00232 -0.00191 0.00280 -0.00214 30 4YZ -0.00001 0.00204 0.00107 0.00624 -0.00347 31 3 C 1S 0.99251 -0.02699 -0.07064 0.00825 -0.09251 32 2S 0.04954 0.05137 0.13242 -0.01799 0.18434 33 2PX -0.00019 0.00249 -0.04396 0.03360 0.08340 34 2PY -0.00058 -0.01730 -0.07661 0.03133 0.01764 35 2PZ -0.00016 -0.00961 -0.02796 0.00452 -0.00247 36 3S -0.01778 0.02146 0.05407 0.00953 0.14526 37 3PX -0.00183 0.00239 -0.00001 0.01219 0.01121 38 3PY 0.00046 0.00718 0.00255 0.00081 0.00542 39 3PZ 0.00022 -0.00381 -0.00417 0.00120 -0.00327 40 4XX -0.00896 0.00206 -0.00152 0.00434 0.00273 41 4YY -0.00874 0.00210 0.00965 -0.00391 -0.00634 42 4ZZ -0.00883 -0.00114 -0.00451 0.00086 -0.00013 43 4XY 0.00010 0.00346 0.01186 -0.00290 -0.00636 44 4XZ 0.00012 0.00015 0.00469 -0.00295 -0.00458 45 4YZ 0.00000 0.00137 0.00677 -0.00253 -0.00277 46 4 H 1S -0.00007 0.02129 -0.00544 -0.00936 0.06543 47 2S -0.00021 -0.00020 0.00283 -0.00024 0.00645 48 5 H 1S -0.00007 0.02296 -0.00704 -0.00725 0.06290 49 2S -0.00035 0.00053 -0.00086 -0.00063 0.01195 50 6 H 1S -0.00020 0.01871 0.00684 0.01802 0.07340 51 2S 0.00004 0.00247 0.00411 -0.00364 0.01077 52 7 H 1S 0.00009 0.01014 0.02388 -0.00274 0.05921 53 2S 0.00300 0.00302 0.00484 -0.00098 0.01305 54 8 H 1S -0.00001 0.00887 0.02328 -0.00141 0.05063 55 2S 0.00248 -0.00050 0.00022 0.00265 0.00396 56 9 O 1S -0.00012 -0.04763 -0.18690 0.05976 0.04683 57 2S -0.00027 0.10609 0.41519 -0.13227 -0.10497 58 2PX -0.00007 0.01130 0.03456 -0.00830 0.04626 59 2PY -0.00011 0.02073 0.07567 -0.02185 0.03332 60 2PZ -0.00008 -0.01663 -0.06811 0.02291 0.06032 61 3S 0.00271 0.10110 0.39845 -0.13047 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82 4XX -0.00009 0.00887 -0.00423 -0.00568 0.00512 83 4YY -0.00021 0.00046 -0.00062 -0.00001 -0.00291 84 4ZZ -0.00020 -0.00063 -0.00075 -0.00151 -0.00002 85 4XY -0.00001 -0.00649 0.00285 0.00315 0.00523 86 4XZ -0.00003 0.00071 -0.00074 -0.00135 -0.00675 87 4YZ 0.00000 -0.00943 0.00463 0.00675 0.00327 88 12 H 1S -0.00001 0.09891 -0.04892 -0.06952 -0.06162 89 2S 0.00015 0.00074 -0.00004 -0.00089 -0.01486 90 13 O 1S -0.00001 -0.10264 -0.01849 -0.17096 0.06272 91 2S -0.00011 0.22493 0.04143 0.37706 -0.14130 92 2PX 0.00007 0.02425 -0.00038 0.04096 -0.09688 93 2PY 0.00003 -0.05691 -0.00961 -0.08179 -0.04646 94 2PZ -0.00002 -0.01776 -0.00314 -0.02950 0.00560 95 3S 0.00000 0.22066 0.04038 0.37804 -0.17563 96 3PX -0.00021 0.01189 0.00296 0.02055 -0.04313 97 3PY -0.00011 -0.02998 -0.00487 -0.04238 -0.01771 98 3PZ 0.00005 -0.00948 -0.00249 -0.01406 0.00224 99 4XX 0.00002 0.00714 0.00153 0.01275 -0.00883 100 4YY -0.00001 0.00407 0.00088 0.00374 0.00983 101 4ZZ -0.00011 -0.00560 -0.00046 -0.00833 0.00257 102 4XY 0.00006 -0.00053 0.00055 0.00047 0.00543 103 4XZ -0.00007 -0.00142 -0.00022 -0.00294 0.00311 104 4YZ 0.00004 0.00327 0.00070 0.00458 0.00113 105 14 H 1S 0.00006 0.06591 0.00809 0.10475 -0.07776 106 2S 0.00023 -0.00037 -0.00259 -0.00709 -0.01741 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.67775 -0.59370 -0.53120 -0.50634 -0.49139 1 1 C 1S 0.12328 0.06695 -0.03423 0.01350 0.01696 2 2S -0.24921 -0.13586 0.06791 -0.03009 -0.03404 3 2PX 0.01837 -0.03068 -0.10688 -0.18782 0.03111 4 2PY -0.00212 0.07472 -0.11867 -0.02493 0.18873 5 2PZ 0.00250 -0.08410 0.20969 -0.01436 0.05902 6 3S -0.22437 -0.14525 0.08705 -0.03452 -0.04476 7 3PX 0.00815 0.00051 -0.02196 -0.06393 -0.00017 8 3PY 0.00338 0.02765 -0.04913 -0.01049 0.08403 9 3PZ -0.00949 -0.03222 0.08005 -0.00475 0.02625 10 4XX 0.00984 0.00424 -0.00908 -0.00561 0.00081 11 4YY 0.00009 0.00430 0.00399 0.00694 -0.00147 12 4ZZ -0.00122 -0.00160 0.00573 0.00003 0.00053 13 4XY -0.00494 -0.00733 -0.00474 -0.00634 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0.67846 82 4XX 0.01528 83 4YY -0.00297 84 4ZZ -0.00677 85 4XY 0.00688 86 4XZ 0.00823 87 4YZ 0.00559 88 12 H 1S 0.47810 89 2S 0.12003 90 13 O 1S 1.99243 91 2S 0.89591 92 2PX 0.86507 93 2PY 0.93049 94 2PZ 1.12800 95 3S 1.00435 96 3PX 0.48950 97 3PY 0.56989 98 3PZ 0.74447 99 4XX 0.02615 100 4YY 0.00062 101 4ZZ -0.01384 102 4XY 0.00455 103 4XZ 0.00188 104 4YZ 0.00431 105 14 H 1S 0.46854 106 2S 0.12343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.955014 0.343465 -0.034353 0.340288 0.349521 -0.064490 2 C 0.343465 4.910768 0.331091 -0.032933 -0.032963 0.352343 3 C -0.034353 0.331091 4.906914 -0.003647 -0.004772 -0.053747 4 H 0.340288 -0.032933 -0.003647 0.626837 -0.047120 -0.000811 5 H 0.349521 -0.032963 -0.004772 -0.047120 0.636028 0.007746 6 H -0.064490 0.352343 -0.053747 -0.000811 0.007746 0.683451 7 H -0.013342 -0.037229 0.366803 0.000250 0.007247 0.006882 8 H 0.006992 -0.050161 0.364580 0.000035 -0.000133 -0.006550 9 O -0.000053 -0.043066 0.243206 0.010529 0.000048 0.001381 10 H -0.001118 -0.003113 -0.032214 0.000210 0.000059 0.006046 11 O 0.239275 -0.050215 0.002458 -0.038478 -0.037698 0.001122 12 H -0.022007 0.005857 -0.000230 -0.001211 -0.005892 -0.000262 13 O -0.035610 0.214903 -0.039698 0.004079 0.000030 -0.040666 14 H -0.013566 -0.031233 0.006007 0.000945 -0.000418 -0.001195 7 8 9 10 11 12 1 C -0.013342 0.006992 -0.000053 -0.001118 0.239275 -0.022007 2 C -0.037229 -0.050161 -0.043066 -0.003113 -0.050215 0.005857 3 C 0.366803 0.364580 0.243206 -0.032214 0.002458 -0.000230 4 H 0.000250 0.000035 0.010529 0.000210 -0.038478 -0.001211 5 H 0.007247 -0.000133 0.000048 0.000059 -0.037698 -0.005892 6 H 0.006882 -0.006550 0.001381 0.006046 0.001122 -0.000262 7 H 0.580036 -0.040226 -0.036139 0.007548 -0.000031 -0.000007 8 H -0.040226 0.614496 -0.029700 -0.007176 -0.000052 0.000006 9 O -0.036139 -0.029700 8.231857 0.234957 0.000031 0.000006 10 H 0.007548 -0.007176 0.234957 0.403495 -0.000013 0.000000 11 O -0.000031 -0.000052 0.000031 -0.000013 8.262662 0.236390 12 H -0.000007 0.000006 0.000006 0.000000 0.236390 0.386490 13 O 0.004842 0.005576 0.001448 -0.000021 -0.007289 0.000311 14 H -0.000294 -0.000438 -0.000119 -0.000001 0.029496 -0.001317 13 14 1 C -0.035610 -0.013566 2 C 0.214903 -0.031233 3 C -0.039698 0.006007 4 H 0.004079 0.000945 5 H 0.000030 -0.000418 6 H -0.040666 -0.001195 7 H 0.004842 -0.000294 8 H 0.005576 -0.000438 9 O 0.001448 -0.000119 10 H -0.000021 -0.000001 11 O -0.007289 0.029496 12 H 0.000311 -0.001317 13 O 8.303547 0.232323 14 H 0.232323 0.371774 Mulliken atomic charges: 1 1 C -0.050017 2 C 0.122485 3 C -0.052398 4 H 0.141027 5 H 0.128317 6 H 0.108751 7 H 0.153661 8 H 0.142751 9 O -0.614387 10 H 0.391340 11 O -0.637657 12 H 0.401865 13 O -0.643774 14 H 0.408036 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219327 2 C 0.231237 3 C 0.244013 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.223047 10 H 0.000000 11 O -0.235791 12 H 0.000000 13 O -0.235739 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.449007 2 C 0.432972 3 C 0.486868 4 H -0.053345 5 H -0.075947 6 H -0.114744 7 H -0.032068 8 H -0.070532 9 O -0.569607 10 H 0.239253 11 O -0.601205 12 H 0.242564 13 O -0.622683 14 H 0.289468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.319715 2 C 0.318228 3 C 0.384268 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.330355 10 H 0.000000 11 O -0.358641 12 H 0.000000 13 O -0.333215 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 677.3033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1410 Y= -1.3589 Z= -0.3213 Tot= 1.8033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4552 YY= -38.6720 ZZ= -34.2244 XY= -3.9706 XZ= 5.9934 YZ= -0.4807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9953 YY= -3.2215 ZZ= 1.2261 XY= -3.9706 XZ= 5.9934 YZ= -0.4807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.3812 YYY= -8.8952 ZZZ= -2.2071 XYY= 9.5407 XXY= 0.1252 XXZ= -1.9933 XZZ= -4.7124 YZZ= -1.8970 YYZ= -1.2985 XYZ= -6.8891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.0728 YYYY= -224.1800 ZZZZ= -65.6481 XXXY= -25.5331 XXXZ= 41.3501 YYYX= -3.3312 YYYZ= 0.5364 ZZZX= 7.0426 ZZZY= 2.4441 XXYY= -98.8057 XXZZ= -84.1094 YYZZ= -47.5527 XXYZ= -0.3490 YYXZ= 6.4496 ZZXY= 4.8948 N-N= 2.611250996269D+02 E-N=-1.330804851095D+03 KE= 3.418059908145D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15817 29.02832 2 (A)--O -19.14863 29.02909 3 (A)--O -19.13640 29.02836 4 (A)--O -10.23249 15.88520 5 (A)--O -10.23189 15.88956 6 (A)--O -10.22857 15.88666 7 (A)--O -1.03575 2.39330 8 (A)--O -1.01962 2.51040 9 (A)--O -1.00394 2.60162 10 (A)--O -0.75603 1.73065 11 (A)--O -0.67775 1.64811 12 (A)--O -0.59370 1.59245 13 (A)--O -0.53120 1.51822 14 (A)--O -0.50634 1.59613 15 (A)--O -0.49139 1.48387 16 (A)--O -0.46367 1.65126 17 (A)--O -0.43515 1.44887 18 (A)--O -0.41540 1.63784 19 (A)--O -0.38807 1.73024 20 (A)--O -0.35907 2.09172 21 (A)--O -0.33764 2.06039 22 (A)--O -0.32841 1.93977 23 (A)--O -0.28535 2.17195 24 (A)--O -0.26849 2.18597 25 (A)--O -0.26222 2.16305 26 (A)--V 0.05355 1.32865 27 (A)--V 0.07359 1.19736 28 (A)--V 0.11363 1.37026 29 (A)--V 0.12492 1.14970 30 (A)--V 0.15215 1.10128 31 (A)--V 0.15974 1.28832 32 (A)--V 0.17966 1.14972 33 (A)--V 0.18434 1.27880 34 (A)--V 0.19465 1.97786 35 (A)--V 0.21975 1.82958 36 (A)--V 0.24697 2.04496 37 (A)--V 0.26887 1.91494 38 (A)--V 0.29003 2.17958 39 (A)--V 0.52915 2.42443 40 (A)--V 0.54081 1.94335 41 (A)--V 0.56051 2.19579 42 (A)--V 0.57864 2.37120 43 (A)--V 0.61459 2.26034 44 (A)--V 0.64594 2.38527 45 (A)--V 0.68413 2.34376 46 (A)--V 0.70992 2.34956 47 (A)--V 0.75519 2.54848 48 (A)--V 0.78736 2.59369 49 (A)--V 0.80879 2.69046 50 (A)--V 0.82279 2.88540 51 (A)--V 0.83687 2.61458 52 (A)--V 0.85699 2.72327 53 (A)--V 0.87697 2.94567 54 (A)--V 0.89131 2.87186 55 (A)--V 0.91996 2.87696 56 (A)--V 0.93864 2.42943 57 (A)--V 0.96263 2.84993 58 (A)--V 0.97897 2.83445 59 (A)--V 1.00922 3.29073 60 (A)--V 1.03604 3.16279 61 (A)--V 1.05538 3.01523 62 (A)--V 1.08694 3.04838 63 (A)--V 1.13004 3.04675 64 (A)--V 1.23445 2.86806 65 (A)--V 1.25714 2.83800 66 (A)--V 1.27819 2.82033 67 (A)--V 1.35229 2.71441 68 (A)--V 1.39155 2.53240 69 (A)--V 1.46324 2.69539 70 (A)--V 1.53508 2.67387 71 (A)--V 1.57851 2.71737 72 (A)--V 1.62590 2.79074 73 (A)--V 1.65079 2.88095 74 (A)--V 1.69949 2.88129 75 (A)--V 1.74028 2.87188 76 (A)--V 1.77651 2.88692 77 (A)--V 1.82407 2.98052 78 (A)--V 1.85657 3.06298 79 (A)--V 1.91704 3.10682 80 (A)--V 1.92236 3.25908 81 (A)--V 1.92935 3.54489 82 (A)--V 2.04453 3.73952 83 (A)--V 2.06107 3.59693 84 (A)--V 2.09059 3.68642 85 (A)--V 2.10528 3.43264 86 (A)--V 2.16631 3.51541 87 (A)--V 2.17961 3.58287 88 (A)--V 2.28418 3.57533 89 (A)--V 2.34032 3.66372 90 (A)--V 2.37234 3.69700 91 (A)--V 2.41886 3.76962 92 (A)--V 2.47171 3.83988 93 (A)--V 2.49272 3.86130 94 (A)--V 2.52946 3.95456 95 (A)--V 2.55171 3.97966 96 (A)--V 2.61709 4.10158 97 (A)--V 2.73466 4.28224 98 (A)--V 2.85930 4.55314 99 (A)--V 2.88540 4.58413 100 (A)--V 2.93687 4.60945 101 (A)--V 3.68617 10.19170 102 (A)--V 3.76873 10.37061 103 (A)--V 3.88144 10.64072 104 (A)--V 4.21396 10.29588 105 (A)--V 4.35066 10.35080 106 (A)--V 4.54401 10.46253 Total kinetic energy from orbitals= 3.418059908145D+02 Exact polarizability: 47.678 -0.367 42.093 1.584 0.292 39.196 Approx polarizability: 58.340 1.745 57.710 1.276 0.809 55.652 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011772 -0.000016955 0.000003717 2 6 0.000011295 -0.000010480 0.000015507 3 6 -0.000013893 0.000010536 -0.000001596 4 1 -0.000001604 0.000005583 0.000000802 5 1 -0.000004904 0.000005668 0.000000165 6 1 0.000003367 -0.000008607 -0.000004672 7 1 0.000000302 -0.000000370 0.000005260 8 1 0.000007271 0.000000109 -0.000001303 9 8 0.000012013 -0.000015092 0.000012872 10 1 0.000000446 0.000002404 -0.000010218 11 8 0.000003479 0.000014774 0.000002550 12 1 -0.000002521 -0.000002053 0.000000417 13 8 0.000005416 0.000016053 -0.000023143 14 1 -0.000008893 -0.000001569 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023143 RMS 0.000008870 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) -0.000017( 15) 0.000004( 29) 2 C 0.000011( 2) -0.000010( 16) 0.000016( 30) 3 C -0.000014( 3) 0.000011( 17) -0.000002( 31) 4 H -0.000002( 4) 0.000006( 18) 0.000001( 32) 5 H -0.000005( 5) 0.000006( 19) 0.000000( 33) 6 H 0.000003( 6) -0.000009( 20) -0.000005( 34) 7 H 0.000000( 7) 0.000000( 21) 0.000005( 35) 8 H 0.000007( 8) 0.000000( 22) -0.000001( 36) 9 O 0.000012( 9) -0.000015( 23) 0.000013( 37) 10 H 0.000000( 10) 0.000002( 24) -0.000010( 38) 11 O 0.000003( 11) 0.000015( 25) 0.000003( 39) 12 H -0.000003( 12) -0.000002( 26) 0.000000( 40) 13 O 0.000005( 13) 0.000016( 27) -0.000023( 41) 14 H -0.000009( 14) -0.000002( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000023143 RMS 0.000008870 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.1250996269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 261.1250996269 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. SCF Done: E(RB+HF-LYP) = -344.763228040 A.U. after 9 cycles Convg = 0.4562D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 106 NOA= 25 NOB= 25 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16312 -19.14334 -19.13786 -10.23458 -10.23185 Alpha occ. eigenvalues -- -10.22485 -1.03915 -1.01601 -1.00515 -0.75602 Alpha occ. eigenvalues -- -0.67718 -0.59277 -0.53366 -0.50605 -0.49019 Alpha occ. eigenvalues -- -0.46433 -0.43505 -0.41345 -0.38739 -0.36202 Alpha occ. eigenvalues -- -0.33761 -0.32511 -0.28868 -0.26647 -0.26195 Alpha virt. eigenvalues -- 0.04983 0.07606 0.11160 0.12590 0.15162 Alpha virt. eigenvalues -- 0.16050 0.18021 0.18555 0.19447 0.21961 Alpha virt. eigenvalues -- 0.24864 0.26886 0.29155 0.52924 0.54094 Alpha virt. eigenvalues -- 0.56088 0.58079 0.61492 0.64568 0.68455 Alpha virt. eigenvalues -- 0.70913 0.75575 0.79055 0.80703 0.81862 Alpha virt. eigenvalues -- 0.83892 0.85624 0.88043 0.89152 0.91869 Alpha virt. eigenvalues -- 0.94145 0.95838 0.98119 1.00867 1.03865 Alpha virt. eigenvalues -- 1.05211 1.08786 1.13209 1.23176 1.25767 Alpha virt. eigenvalues -- 1.27700 1.35226 1.39108 1.46365 1.53713 Alpha virt. eigenvalues -- 1.57680 1.62869 1.65192 1.69825 1.73822 Alpha virt. eigenvalues -- 1.77574 1.82550 1.85813 1.91563 1.92249 Alpha virt. eigenvalues -- 1.92945 2.04222 2.06275 2.09137 2.10445 Alpha virt. eigenvalues -- 2.16904 2.17968 2.28375 2.34155 2.37070 Alpha virt. eigenvalues -- 2.42073 2.47034 2.49075 2.52976 2.55324 Alpha virt. eigenvalues -- 2.61789 2.73420 2.85927 2.88651 2.93652 Alpha virt. eigenvalues -- 3.68861 3.76467 3.88212 4.21444 4.35143 Alpha virt. eigenvalues -- 4.54429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962781 0.342246 -0.034789 0.341314 0.349600 -0.065036 2 C 0.342246 4.915378 0.331066 -0.032605 -0.032970 0.352654 3 C -0.034789 0.331066 4.899966 -0.003600 -0.004537 -0.052742 4 H 0.341314 -0.032605 -0.003600 0.621160 -0.046416 -0.000732 5 H 0.349600 -0.032970 -0.004537 -0.046416 0.635373 0.007734 6 H -0.065036 0.352654 -0.052742 -0.000732 0.007734 0.682525 7 H -0.013563 -0.037886 0.367841 0.000252 0.007192 0.006844 8 H 0.007000 -0.050338 0.366089 0.000053 -0.000136 -0.006549 9 O 0.000004 -0.043351 0.244831 0.010797 0.000053 0.001388 10 H -0.001126 -0.003306 -0.031856 0.000190 0.000061 0.006000 11 O 0.236396 -0.049765 0.002416 -0.038328 -0.037918 0.001006 12 H -0.022576 0.005913 -0.000231 -0.001204 -0.005916 -0.000261 13 O -0.035320 0.213012 -0.039054 0.004059 0.000126 -0.040649 14 H -0.013897 -0.031270 0.005999 0.000927 -0.000409 -0.001216 7 8 9 10 11 12 1 C -0.013563 0.007000 0.000004 -0.001126 0.236396 -0.022576 2 C -0.037886 -0.050338 -0.043351 -0.003306 -0.049765 0.005913 3 C 0.367841 0.366089 0.244831 -0.031856 0.002416 -0.000231 4 H 0.000252 0.000053 0.010797 0.000190 -0.038328 -0.001204 5 H 0.007192 -0.000136 0.000053 0.000061 -0.037918 -0.005916 6 H 0.006844 -0.006549 0.001388 0.006000 0.001006 -0.000261 7 H 0.578886 -0.039626 -0.036290 0.007492 -0.000030 -0.000006 8 H -0.039626 0.607111 -0.029262 -0.007071 -0.000051 0.000006 9 O -0.036290 -0.029262 8.226815 0.235474 0.000032 0.000007 10 H 0.007492 -0.007071 0.235474 0.400887 -0.000012 0.000000 11 O -0.000030 -0.000051 0.000032 -0.000012 8.268991 0.235111 12 H -0.000006 0.000006 0.000007 0.000000 0.235111 0.392826 13 O 0.004739 0.005479 0.001448 -0.000019 -0.007318 0.000320 14 H -0.000305 -0.000436 -0.000122 -0.000001 0.029465 -0.001356 13 14 1 C -0.035320 -0.013897 2 C 0.213012 -0.031270 3 C -0.039054 0.005999 4 H 0.004059 0.000927 5 H 0.000126 -0.000409 6 H -0.040649 -0.001216 7 H 0.004739 -0.000305 8 H 0.005479 -0.000436 9 O 0.001448 -0.000122 10 H -0.000019 -0.000001 11 O -0.007318 0.029465 12 H 0.000320 -0.001356 13 O 8.304847 0.231012 14 H 0.231012 0.378085 Mulliken atomic charges: 1 1 C -0.053033 2 C 0.121222 3 C -0.051397 4 H 0.144133 5 H 0.128163 6 H 0.109035 7 H 0.154463 8 H 0.147732 9 O -0.611822 10 H 0.393289 11 O -0.639994 12 H 0.397367 13 O -0.642681 14 H 0.403524 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219263 2 C 0.230256 3 C 0.250798 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.218533 10 H 0.000000 11 O -0.242628 12 H 0.000000 13 O -0.239157 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.447948 2 C 0.432324 3 C 0.485351 4 H -0.049924 5 H -0.075559 6 H -0.113985 7 H -0.031075 8 H -0.065840 9 O -0.566540 10 H 0.241827 11 O -0.601927 12 H 0.234859 13 O -0.620328 14 H 0.282868 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322466 2 C 0.318339 3 C 0.388436 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.324713 10 H 0.000000 11 O -0.367068 12 H 0.000000 13 O -0.337460 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 677.3191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9119 Y= -1.3570 Z= -0.3289 Tot= 1.6677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4979 YY= -38.6672 ZZ= -34.2077 XY= -3.9421 XZ= 5.9997 YZ= -0.4661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9597 YY= -3.2096 ZZ= 1.2499 XY= -3.9421 XZ= 5.9997 YZ= -0.4661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7697 YYY= -8.9248 ZZZ= -2.2187 XYY= 9.1711 XXY= 0.2804 XXZ= -2.0404 XZZ= -4.8639 YZZ= -1.8914 YYZ= -1.3242 XYZ= -6.8801 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.5041 YYYY= -224.1287 ZZZZ= -65.5706 XXXY= -24.9128 XXXZ= 41.3790 YYYX= -3.3685 YYYZ= 0.5670 ZZZX= 7.0484 ZZZY= 2.4756 XXYY= -98.9483 XXZZ= -84.0580 YYZZ= -47.5423 XXYZ= -0.2372 YYXZ= 6.4476 ZZXY= 4.9247 N-N= 2.611250996269D+02 E-N=-1.330808750858D+03 KE= 3.418085067166D+02 Exact polarizability: 47.749 -0.393 42.073 1.601 0.267 39.155 Approx polarizability: 58.413 1.691 57.689 1.308 0.771 55.586 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362228 0.000055036 0.000248383 2 6 -0.000581434 -0.000423827 -0.000165021 3 6 -0.001034990 -0.000393357 -0.000110875 4 1 0.000046622 0.000168690 0.000002402 5 1 0.000100010 0.000006025 -0.000050595 6 1 0.000074871 0.000045746 0.000061860 7 1 -0.000035677 0.000059863 -0.000013849 8 1 0.000131419 -0.000107264 0.000064626 9 8 0.001479702 0.000351355 0.000074650 10 1 -0.000719308 0.000023027 0.000020065 11 8 0.001750004 -0.000004112 -0.000321237 12 1 -0.000455695 -0.000129766 0.000093777 13 8 0.000955318 0.000384152 0.000167396 14 1 -0.000348612 -0.000035568 -0.000071582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750004 RMS 0.000517511 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.1250996269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 261.1250996269 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. SCF Done: E(RB+HF-LYP) = -344.764924647 A.U. after 9 cycles Convg = 0.4487D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 106 NOA= 25 NOB= 25 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15394 -19.15325 -19.13496 -10.23234 -10.23195 Alpha occ. eigenvalues -- -10.23037 -1.03332 -1.02310 -1.00195 -0.75620 Alpha occ. eigenvalues -- -0.67835 -0.59462 -0.52905 -0.50710 -0.49225 Alpha occ. eigenvalues -- -0.46291 -0.43540 -0.41739 -0.38854 -0.35636 Alpha occ. eigenvalues -- -0.33816 -0.33085 -0.28320 -0.27029 -0.26143 Alpha virt. eigenvalues -- 0.05431 0.07369 0.11529 0.12349 0.15246 Alpha virt. eigenvalues -- 0.15899 0.17915 0.18376 0.19486 0.22023 Alpha virt. eigenvalues -- 0.24521 0.26913 0.28856 0.52889 0.54048 Alpha virt. eigenvalues -- 0.55978 0.57696 0.61425 0.64624 0.68374 Alpha virt. eigenvalues -- 0.71058 0.75452 0.78397 0.81036 0.82685 Alpha virt. eigenvalues -- 0.83529 0.85713 0.87406 0.89116 0.92111 Alpha virt. eigenvalues -- 0.93577 0.96701 0.97653 1.00959 1.03350 Alpha virt. eigenvalues -- 1.05880 1.08623 1.12815 1.23712 1.25668 Alpha virt. eigenvalues -- 1.27934 1.35237 1.39200 1.46276 1.53297 Alpha virt. eigenvalues -- 1.58017 1.62304 1.64981 1.70040 1.74252 Alpha virt. eigenvalues -- 1.77733 1.82268 1.85508 1.91820 1.92222 Alpha virt. eigenvalues -- 1.92951 2.04685 2.05922 2.08966 2.10626 Alpha virt. eigenvalues -- 2.16357 2.17967 2.28442 2.33904 2.37403 Alpha virt. eigenvalues -- 2.41695 2.47304 2.49467 2.52927 2.55028 Alpha virt. eigenvalues -- 2.61637 2.73512 2.85828 2.88536 2.93724 Alpha virt. eigenvalues -- 3.68348 3.77286 3.88090 4.21338 4.34994 Alpha virt. eigenvalues -- 4.54375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947669 0.344505 -0.033903 0.339194 0.349408 -0.063958 2 C 0.344505 4.906788 0.330757 -0.033276 -0.032954 0.352010 3 C -0.033903 0.330757 4.914399 -0.003692 -0.005001 -0.054749 4 H 0.339194 -0.033276 -0.003692 0.632610 -0.047835 -0.000895 5 H 0.349408 -0.032954 -0.005001 -0.047835 0.636704 0.007760 6 H -0.063958 0.352010 -0.054749 -0.000895 0.007760 0.684398 7 H -0.013124 -0.036563 0.365730 0.000246 0.007310 0.006923 8 H 0.006984 -0.049966 0.362969 0.000016 -0.000130 -0.006553 9 O -0.000110 -0.042781 0.241540 0.010269 0.000044 0.001371 10 H -0.001111 -0.002913 -0.032576 0.000231 0.000058 0.006097 11 O 0.242053 -0.050660 0.002501 -0.038625 -0.037477 0.001241 12 H -0.021451 0.005801 -0.000230 -0.001215 -0.005867 -0.000263 13 O -0.035886 0.216721 -0.040336 0.004100 -0.000067 -0.040690 14 H -0.013242 -0.031190 0.006014 0.000963 -0.000428 -0.001175 7 8 9 10 11 12 1 C -0.013124 0.006984 -0.000110 -0.001111 0.242053 -0.021451 2 C -0.036563 -0.049966 -0.042781 -0.002913 -0.050660 0.005801 3 C 0.365730 0.362969 0.241540 -0.032576 0.002501 -0.000230 4 H 0.000246 0.000016 0.010269 0.000231 -0.038625 -0.001215 5 H 0.007310 -0.000130 0.000044 0.000058 -0.037477 -0.005867 6 H 0.006923 -0.006553 0.001371 0.006097 0.001241 -0.000263 7 H 0.581205 -0.040838 -0.035987 0.007606 -0.000033 -0.000007 8 H -0.040838 0.622000 -0.030141 -0.007283 -0.000053 0.000006 9 O -0.035987 -0.030141 8.236923 0.234421 0.000030 0.000006 10 H 0.007606 -0.007283 0.234421 0.406123 -0.000013 0.000000 11 O -0.000033 -0.000053 0.000030 -0.000013 8.256427 0.237585 12 H -0.000007 0.000006 0.000006 0.000000 0.237585 0.380294 13 O 0.004946 0.005677 0.001448 -0.000024 -0.007260 0.000303 14 H -0.000283 -0.000441 -0.000117 0.000000 0.029524 -0.001279 13 14 1 C -0.035886 -0.013242 2 C 0.216721 -0.031190 3 C -0.040336 0.006014 4 H 0.004100 0.000963 5 H -0.000067 -0.000428 6 H -0.040690 -0.001175 7 H 0.004946 -0.000283 8 H 0.005677 -0.000441 9 O 0.001448 -0.000117 10 H -0.000024 0.000000 11 O -0.007260 0.029524 12 H 0.000303 -0.001279 13 O 8.302327 0.233550 14 H 0.233550 0.365602 Mulliken atomic charges: 1 1 C -0.047028 2 C 0.123722 3 C -0.053423 4 H 0.137908 5 H 0.128476 6 H 0.108482 7 H 0.152869 8 H 0.137753 9 O -0.616914 10 H 0.389384 11 O -0.635240 12 H 0.406317 13 O -0.644809 14 H 0.412503 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219356 2 C 0.232204 3 C 0.237199 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.227531 10 H 0.000000 11 O -0.228923 12 H 0.000000 13 O -0.232305 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.450044 2 C 0.433561 3 C 0.488243 4 H -0.056758 5 H -0.076353 6 H -0.115487 7 H -0.033014 8 H -0.075214 9 O -0.572544 10 H 0.236668 11 O -0.600342 12 H 0.250154 13 O -0.624830 14 H 0.295872 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.316933 2 C 0.318074 3 C 0.380016 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.335876 10 H 0.000000 11 O -0.350188 12 H 0.000000 13 O -0.328958 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 677.2894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3699 Y= -1.3606 Z= -0.3137 Tot= 1.9561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4138 YY= -38.6776 ZZ= -34.2415 XY= -3.9985 XZ= 5.9866 YZ= -0.4952 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0305 YY= -3.2333 ZZ= 1.2028 XY= -3.9985 XZ= 5.9866 YZ= -0.4952 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.9885 YYY= -8.8646 ZZZ= -2.1956 XYY= 9.9091 XXY= -0.0304 XXZ= -1.9470 XZZ= -4.5609 YZZ= -1.9023 YYZ= -1.2727 XYZ= -6.8977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.6620 YYYY= -224.2369 ZZZZ= -65.7273 XXXY= -26.1452 XXXZ= 41.3177 YYYX= -3.2912 YYYZ= 0.5064 ZZZX= 7.0360 ZZZY= 2.4129 XXYY= -98.6700 XXZZ= -84.1631 YYZZ= -47.5641 XXYZ= -0.4593 YYXZ= 6.4508 ZZXY= 4.8652 N-N= 2.611250996269D+02 E-N=-1.330800635967D+03 KE= 3.418035101711D+02 Exact polarizability: 47.619 -0.344 42.115 1.567 0.317 39.236 Approx polarizability: 58.292 1.796 57.738 1.245 0.846 55.721 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001399481 -0.000060717 -0.000242380 2 6 0.000604878 0.000466287 0.000163984 3 6 0.001023681 0.000361061 0.000136400 4 1 -0.000063269 -0.000175802 0.000003284 5 1 -0.000104074 -0.000013907 0.000064217 6 1 -0.000070231 -0.000042090 -0.000083562 7 1 0.000039524 -0.000053912 0.000024472 8 1 -0.000151184 0.000123675 -0.000077631 9 8 -0.001472864 -0.000314611 -0.000077464 10 1 0.000706591 -0.000036462 -0.000038119 11 8 -0.001771404 0.000018100 0.000320531 12 1 0.000485931 0.000114100 -0.000081803 13 8 -0.001014538 -0.000409452 -0.000187022 14 1 0.000387477 0.000023729 0.000075093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771404 RMS 0.000525594 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.1250996269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 261.1250996269 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. SCF Done: E(RB+HF-LYP) = -344.765076638 A.U. after 9 cycles Convg = 0.3022D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 106 NOA= 25 NOB= 25 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15612 -19.14757 -19.13905 -10.23250 -10.23051 Alpha occ. eigenvalues -- -10.22956 -1.03520 -1.01858 -1.00499 -0.75605 Alpha occ. eigenvalues -- -0.67723 -0.59392 -0.53003 -0.50616 -0.49181 Alpha occ. eigenvalues -- -0.46346 -0.43452 -0.41577 -0.38778 -0.35830 Alpha occ. eigenvalues -- -0.33844 -0.32877 -0.28361 -0.26796 -0.26399 Alpha virt. eigenvalues -- 0.05527 0.07564 0.11234 0.12503 0.15356 Alpha virt. eigenvalues -- 0.15855 0.17971 0.18554 0.19485 0.22040 Alpha virt. eigenvalues -- 0.24668 0.26936 0.28914 0.52990 0.54148 Alpha virt. eigenvalues -- 0.56072 0.57797 0.61470 0.64646 0.68363 Alpha virt. eigenvalues -- 0.71081 0.75497 0.78820 0.80681 0.82379 Alpha virt. eigenvalues -- 0.83659 0.85818 0.87717 0.89051 0.92180 Alpha virt. eigenvalues -- 0.93748 0.96365 0.97981 1.00893 1.03637 Alpha virt. eigenvalues -- 1.05392 1.08831 1.13025 1.23535 1.25664 Alpha virt. eigenvalues -- 1.27817 1.35143 1.39110 1.46376 1.53496 Alpha virt. eigenvalues -- 1.57907 1.62601 1.65102 1.69967 1.74134 Alpha virt. eigenvalues -- 1.77611 1.82379 1.85677 1.91695 1.92182 Alpha virt. eigenvalues -- 1.92952 2.04620 2.06011 2.09019 2.10578 Alpha virt. eigenvalues -- 2.16632 2.17926 2.28424 2.34076 2.37367 Alpha virt. eigenvalues -- 2.41918 2.47191 2.49254 2.52901 2.55142 Alpha virt. eigenvalues -- 2.61676 2.73468 2.86033 2.88635 2.93515 Alpha virt. eigenvalues -- 3.68603 3.77059 3.88003 4.21398 4.35123 Alpha virt. eigenvalues -- 4.54369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947939 0.345420 -0.034429 0.343712 0.349964 -0.063524 2 C 0.345420 4.915973 0.330947 -0.032965 -0.033546 0.352711 3 C -0.034429 0.330947 4.903128 -0.003586 -0.004747 -0.053421 4 H 0.343712 -0.032965 -0.003586 0.614117 -0.046289 -0.000967 5 H 0.349964 -0.033546 -0.004747 -0.046289 0.635691 0.007717 6 H -0.063524 0.352711 -0.053421 -0.000967 0.007717 0.681646 7 H -0.013194 -0.037353 0.366793 0.000229 0.007209 0.006892 8 H 0.007048 -0.051099 0.361885 0.000041 -0.000133 -0.006615 9 O -0.000045 -0.043352 0.245793 0.010394 0.000035 0.001387 10 H -0.001098 -0.003190 -0.031817 0.000200 0.000056 0.005974 11 O 0.238747 -0.050125 0.002454 -0.037858 -0.037814 0.001202 12 H -0.021847 0.005807 -0.000228 -0.001152 -0.005841 -0.000261 13 O -0.035515 0.211854 -0.039158 0.004027 -0.000138 -0.040990 14 H -0.013539 -0.031849 0.006022 0.000949 -0.000410 -0.001181 7 8 9 10 11 12 1 C -0.013194 0.007048 -0.000045 -0.001098 0.238747 -0.021847 2 C -0.037353 -0.051099 -0.043352 -0.003190 -0.050125 0.005807 3 C 0.366793 0.361885 0.245793 -0.031817 0.002454 -0.000228 4 H 0.000229 0.000041 0.010394 0.000200 -0.037858 -0.001152 5 H 0.007209 -0.000133 0.000035 0.000056 -0.037814 -0.005841 6 H 0.006892 -0.006615 0.001387 0.005974 0.001202 -0.000261 7 H 0.582141 -0.041254 -0.036166 0.007553 -0.000030 -0.000007 8 H -0.041254 0.627232 -0.029913 -0.007302 -0.000053 0.000006 9 O -0.036166 -0.029913 8.225446 0.235192 0.000031 0.000006 10 H 0.007553 -0.007302 0.235192 0.401991 -0.000013 0.000000 11 O -0.000030 -0.000053 0.000031 -0.000013 8.263157 0.237331 12 H -0.000007 0.000006 0.000006 0.000000 0.237331 0.382497 13 O 0.004829 0.005715 0.001447 -0.000020 -0.007409 0.000310 14 H -0.000297 -0.000452 -0.000120 -0.000001 0.030304 -0.001335 13 14 1 C -0.035515 -0.013539 2 C 0.211854 -0.031849 3 C -0.039158 0.006022 4 H 0.004027 0.000949 5 H -0.000138 -0.000410 6 H -0.040990 -0.001181 7 H 0.004829 -0.000297 8 H 0.005715 -0.000452 9 O 0.001447 -0.000120 10 H -0.000020 -0.000001 11 O -0.007409 0.030304 12 H 0.000310 -0.001335 13 O 8.312615 0.231722 14 H 0.231722 0.373887 Mulliken atomic charges: 1 1 C -0.049641 2 C 0.120766 3 C -0.049636 4 H 0.149146 5 H 0.128247 6 H 0.109431 7 H 0.152654 8 H 0.134894 9 O -0.610136 10 H 0.392475 11 O -0.639923 12 H 0.404712 13 O -0.649289 14 H 0.406300 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.227752 2 C 0.230197 3 C 0.237912 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.217661 10 H 0.000000 11 O -0.235211 12 H 0.000000 13 O -0.242989 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.447307 2 C 0.432846 3 C 0.489814 4 H -0.046332 5 H -0.075635 6 H -0.113917 7 H -0.033149 8 H -0.077906 9 O -0.565712 10 H 0.241007 11 O -0.604723 12 H 0.247015 13 O -0.628829 14 H 0.288215 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.325340 2 C 0.318928 3 C 0.378759 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.324705 10 H 0.000000 11 O -0.357708 12 H 0.000000 13 O -0.340614 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 677.2709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1429 Y= -1.5610 Z= -0.3227 Tot= 1.9614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4149 YY= -38.6759 ZZ= -34.2172 XY= -3.9505 XZ= 6.0202 YZ= -0.4823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0211 YY= -3.2399 ZZ= 1.2188 XY= -3.9505 XZ= 6.0202 YZ= -0.4823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.4715 YYY= -9.6830 ZZZ= -2.2256 XYY= 9.6184 XXY= -0.4243 XXZ= -1.9823 XZZ= -4.7022 YZZ= -2.0073 YYZ= -1.2850 XYZ= -6.9293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.4432 YYYY= -224.2417 ZZZZ= -65.6174 XXXY= -25.3364 XXXZ= 41.5325 YYYX= -3.3830 YYYZ= 0.5220 ZZZX= 7.1112 ZZZY= 2.4338 XXYY= -98.7120 XXZZ= -84.0717 YYZZ= -47.5416 XXYZ= -0.3430 YYXZ= 6.4903 ZZXY= 4.9123 N-N= 2.611250996269D+02 E-N=-1.330812916547D+03 KE= 3.418050538534D+02 Exact polarizability: 47.654 -0.389 42.070 1.559 0.274 39.168 Approx polarizability: 58.312 1.708 57.652 1.243 0.783 55.602 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133920 -0.000475205 -0.000148992 2 6 -0.000247694 -0.001070891 -0.000122183 3 6 -0.000269516 -0.001152315 -0.000173788 4 1 0.000099292 0.000243015 0.000118902 5 1 -0.000028567 -0.000052371 0.000006324 6 1 0.000032739 0.000111422 0.000087466 7 1 0.000034252 -0.000042572 0.000048691 8 1 -0.000147036 0.000306999 -0.000137877 9 8 0.000325334 0.001325608 0.000270660 10 1 0.000021247 -0.000499936 -0.000034796 11 8 -0.000018212 0.000844810 0.000194524 12 1 -0.000053516 -0.000433426 -0.000178657 13 8 0.000386837 0.001607819 -0.000022508 14 1 -0.000001239 -0.000712957 0.000092235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607819 RMS 0.000477649 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.1250996269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 261.1250996269 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. SCF Done: E(RB+HF-LYP) = -344.763056108 A.U. after 9 cycles Convg = 0.3007D-08 -V/T = 2.0086 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 106 NOA= 25 NOB= 25 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 43.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16025 -19.14970 -19.13377 -10.23444 -10.23133 Alpha occ. eigenvalues -- -10.22758 -1.03659 -1.02065 -1.00267 -0.75606 Alpha occ. eigenvalues -- -0.67827 -0.59352 -0.53250 -0.50650 -0.49103 Alpha occ. eigenvalues -- -0.46386 -0.43582 -0.41502 -0.38839 -0.35995 Alpha occ. eigenvalues -- -0.33687 -0.32787 -0.28716 -0.26914 -0.26024 Alpha virt. eigenvalues -- 0.05161 0.07152 0.11487 0.12463 0.15049 Alpha virt. eigenvalues -- 0.16079 0.17926 0.18380 0.19473 0.21921 Alpha virt. eigenvalues -- 0.24727 0.26838 0.29094 0.52829 0.54011 Alpha virt. eigenvalues -- 0.56031 0.57935 0.61448 0.64541 0.68457 Alpha virt. eigenvalues -- 0.70907 0.75537 0.78644 0.81021 0.82223 Alpha virt. eigenvalues -- 0.83720 0.85567 0.87692 0.89216 0.91800 Alpha virt. eigenvalues -- 0.93987 0.96157 0.97809 1.00930 1.03595 Alpha virt. eigenvalues -- 1.05696 1.08557 1.12985 1.23346 1.25769 Alpha virt. eigenvalues -- 1.27822 1.35315 1.39200 1.46272 1.53519 Alpha virt. eigenvalues -- 1.57794 1.62578 1.65053 1.69929 1.73920 Alpha virt. eigenvalues -- 1.77689 1.82434 1.85639 1.91709 1.92294 Alpha virt. eigenvalues -- 1.92919 2.04285 2.06202 2.09092 2.10483 Alpha virt. eigenvalues -- 2.16628 2.17997 2.28410 2.33987 2.37101 Alpha virt. eigenvalues -- 2.41849 2.47133 2.49302 2.52997 2.55201 Alpha virt. eigenvalues -- 2.61743 2.73464 2.85822 2.88448 2.93860 Alpha virt. eigenvalues -- 3.68624 3.76686 3.88289 4.21391 4.35009 Alpha virt. eigenvalues -- 4.54433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962563 0.341281 -0.034269 0.336611 0.349073 -0.065464 2 C 0.341281 4.905982 0.331185 -0.032875 -0.032379 0.351955 3 C -0.034269 0.331185 4.910997 -0.003712 -0.004800 -0.054081 4 H 0.336611 -0.032875 -0.003712 0.639866 -0.047955 -0.000647 5 H 0.349073 -0.032379 -0.004800 -0.047955 0.636361 0.007777 6 H -0.065464 0.351955 -0.054081 -0.000647 0.007777 0.685278 7 H -0.013491 -0.037109 0.366817 0.000271 0.007287 0.006871 8 H 0.006937 -0.049235 0.367075 0.000028 -0.000133 -0.006487 9 O -0.000063 -0.042774 0.240549 0.010666 0.000061 0.001374 10 H -0.001139 -0.003035 -0.032607 0.000220 0.000063 0.006120 11 O 0.239795 -0.050304 0.002463 -0.039107 -0.037586 0.001039 12 H -0.022164 0.005908 -0.000233 -0.001271 -0.005943 -0.000263 13 O -0.035703 0.217849 -0.040233 0.004131 0.000202 -0.040344 14 H -0.013592 -0.030626 0.005993 0.000941 -0.000426 -0.001209 7 8 9 10 11 12 1 C -0.013491 0.006937 -0.000063 -0.001139 0.239795 -0.022164 2 C -0.037109 -0.049235 -0.042774 -0.003035 -0.050304 0.005908 3 C 0.366817 0.367075 0.240549 -0.032607 0.002463 -0.000233 4 H 0.000271 0.000028 0.010666 0.000220 -0.039107 -0.001271 5 H 0.007287 -0.000133 0.000061 0.000063 -0.037586 -0.005943 6 H 0.006871 -0.006487 0.001374 0.006120 0.001039 -0.000263 7 H 0.577932 -0.039211 -0.036112 0.007543 -0.000033 -0.000006 8 H -0.039211 0.602049 -0.029482 -0.007051 -0.000051 0.000006 9 O -0.036112 -0.029482 8.238301 0.234712 0.000032 0.000006 10 H 0.007543 -0.007051 0.234712 0.405002 -0.000013 0.000000 11 O -0.000033 -0.000051 0.000032 -0.000013 8.262169 0.235413 12 H -0.000006 0.000006 0.000006 0.000000 0.235413 0.390527 13 O 0.004854 0.005438 0.001449 -0.000022 -0.007175 0.000313 14 H -0.000291 -0.000425 -0.000118 -0.000001 0.028708 -0.001299 13 14 1 C -0.035703 -0.013592 2 C 0.217849 -0.030626 3 C -0.040233 0.005993 4 H 0.004131 0.000941 5 H 0.000202 -0.000426 6 H -0.040344 -0.001209 7 H 0.004854 -0.000291 8 H 0.005438 -0.000425 9 O 0.001449 -0.000118 10 H -0.000022 -0.000001 11 O -0.007175 0.028708 12 H 0.000313 -0.001299 13 O 8.294564 0.232887 14 H 0.232887 0.369711 Mulliken atomic charges: 1 1 C -0.050373 2 C 0.124178 3 C -0.055143 4 H 0.132834 5 H 0.128400 6 H 0.108080 7 H 0.154678 8 H 0.150542 9 O -0.618599 10 H 0.390208 11 O -0.635350 12 H 0.399008 13 O -0.638211 14 H 0.409748 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.210861 2 C 0.232258 3 C 0.250077 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.228391 10 H 0.000000 11 O -0.236342 12 H 0.000000 13 O -0.228462 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.450706 2 C 0.433114 3 C 0.483852 4 H -0.060424 5 H -0.076259 6 H -0.115566 7 H -0.030949 8 H -0.063219 9 O -0.573393 10 H 0.237494 11 O -0.597670 12 H 0.238112 13 O -0.616435 14 H 0.290636 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.314023 2 C 0.317548 3 C 0.389684 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.335899 10 H 0.000000 11 O -0.359558 12 H 0.000000 13 O -0.325799 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 677.3373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1393 Y= -1.1566 Z= -0.3198 Tot= 1.6547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4958 YY= -38.6698 ZZ= -34.2318 XY= -3.9898 XZ= 5.9663 YZ= -0.4791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9700 YY= -3.2040 ZZ= 1.2340 XY= -3.9898 XZ= 5.9663 YZ= -0.4791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.2906 YYY= -8.1051 ZZZ= -2.1883 XYY= 9.4637 XXY= 0.6723 XXZ= -2.0045 XZZ= -4.7227 YZZ= -1.7866 YYZ= -1.3117 XYZ= -6.8490 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.7081 YYYY= -224.1316 ZZZZ= -65.6794 XXXY= -25.7237 XXXZ= 41.1660 YYYX= -3.2742 YYYZ= 0.5512 ZZZX= 6.9735 ZZZY= 2.4546 XXYY= -98.9048 XXZZ= -84.1481 YYZZ= -47.5651 XXYZ= -0.3539 YYXZ= 6.4081 ZZXY= 4.8778 N-N= 2.611250996269D+02 E-N=-1.330796408043D+03 KE= 3.418069038693D+02 Exact polarizability: 47.702 -0.347 42.124 1.609 0.309 39.222 Approx polarizability: 58.374 1.781 57.787 1.312 0.834 55.704 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183850 0.000480810 0.000154077 2 6 0.000252437 0.001111865 0.000120719 3 6 0.000273458 0.001112616 0.000198444 4 1 -0.000110854 -0.000274088 -0.000114543 5 1 0.000023608 0.000041183 0.000005244 6 1 -0.000022889 -0.000109350 -0.000108918 7 1 -0.000033032 0.000052018 -0.000039474 8 1 0.000132704 -0.000273371 0.000125471 9 8 -0.000309837 -0.001295697 -0.000273329 10 1 -0.000029856 0.000483909 0.000018132 11 8 -0.000013494 -0.000836001 -0.000184017 12 1 0.000064845 0.000422025 0.000182954 13 8 -0.000431533 -0.001615034 0.000002509 14 1 0.000020593 0.000699116 -0.000087269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615034 RMS 0.000476119 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.1250996269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 261.1250996269 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. SCF Done: E(RB+HF-LYP) = -344.764300083 A.U. after 9 cycles Convg = 0.2833D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 106 NOA= 25 NOB= 25 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15837 -19.14814 -19.13623 -10.23333 -10.23132 Alpha occ. eigenvalues -- -10.22912 -1.03585 -1.01927 -1.00382 -0.75611 Alpha occ. eigenvalues -- -0.67816 -0.59368 -0.53158 -0.50626 -0.49127 Alpha occ. eigenvalues -- -0.46376 -0.43560 -0.41556 -0.38804 -0.35920 Alpha occ. eigenvalues -- -0.33779 -0.32850 -0.28551 -0.26835 -0.26192 Alpha virt. eigenvalues -- 0.05340 0.07510 0.11404 0.12235 0.15230 Alpha virt. eigenvalues -- 0.16075 0.17699 0.18520 0.19456 0.21997 Alpha virt. eigenvalues -- 0.24717 0.26825 0.28961 0.52860 0.54043 Alpha virt. eigenvalues -- 0.55980 0.57809 0.61467 0.64608 0.68416 Alpha virt. eigenvalues -- 0.71007 0.75492 0.78767 0.80913 0.82242 Alpha virt. eigenvalues -- 0.83673 0.85591 0.87641 0.89283 0.91917 Alpha virt. eigenvalues -- 0.93781 0.96232 0.97963 1.00924 1.03657 Alpha virt. eigenvalues -- 1.05571 1.08703 1.12988 1.23465 1.25698 Alpha virt. eigenvalues -- 1.27825 1.35217 1.39143 1.46327 1.53507 Alpha virt. eigenvalues -- 1.57818 1.62567 1.65085 1.69966 1.74032 Alpha virt. eigenvalues -- 1.77675 1.82387 1.85707 1.91687 1.92223 Alpha virt. eigenvalues -- 1.92924 2.04395 2.06096 2.09080 2.10499 Alpha virt. eigenvalues -- 2.16608 2.17963 2.28385 2.34013 2.37212 Alpha virt. eigenvalues -- 2.41894 2.47160 2.49264 2.52957 2.55186 Alpha virt. eigenvalues -- 2.61712 2.73463 2.85918 2.88524 2.93708 Alpha virt. eigenvalues -- 3.68639 3.76881 3.88161 4.21368 4.34994 Alpha virt. eigenvalues -- 4.54421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956496 0.342551 -0.034201 0.340741 0.345817 -0.063691 2 C 0.342551 4.910165 0.330634 -0.032444 -0.033230 0.356182 3 C -0.034201 0.330634 4.905746 -0.003654 -0.004979 -0.052941 4 H 0.340741 -0.032444 -0.003654 0.624553 -0.047980 -0.000855 5 H 0.345817 -0.033230 -0.004979 -0.047980 0.650409 0.007757 6 H -0.063691 0.356182 -0.052941 -0.000855 0.007757 0.668092 7 H -0.013727 -0.037701 0.364460 0.000258 0.007520 0.006885 8 H 0.006989 -0.049755 0.365331 0.000037 -0.000141 -0.006506 9 O 0.000031 -0.043335 0.244090 0.010558 0.000056 0.001346 10 H -0.001103 -0.002933 -0.031960 0.000205 0.000059 0.005842 11 O 0.240294 -0.050377 0.002474 -0.038213 -0.038256 0.001058 12 H -0.021871 0.005863 -0.000233 -0.001211 -0.006039 -0.000255 13 O -0.035750 0.214231 -0.039645 0.004071 0.000107 -0.040080 14 H -0.013440 -0.031363 0.006000 0.000945 -0.000414 -0.001147 7 8 9 10 11 12 1 C -0.013727 0.006989 0.000031 -0.001103 0.240294 -0.021871 2 C -0.037701 -0.049755 -0.043335 -0.002933 -0.050377 0.005863 3 C 0.364460 0.365331 0.244090 -0.031960 0.002474 -0.000233 4 H 0.000258 0.000037 0.010558 0.000205 -0.038213 -0.001211 5 H 0.007520 -0.000141 0.000056 0.000059 -0.038256 -0.006039 6 H 0.006885 -0.006506 0.001346 0.005842 0.001058 -0.000255 7 H 0.593068 -0.040974 -0.036760 0.007559 -0.000033 -0.000007 8 H -0.040974 0.611004 -0.029434 -0.007043 -0.000051 0.000006 9 O -0.036760 -0.029434 8.232418 0.236551 0.000031 0.000006 10 H 0.007559 -0.007043 0.236551 0.397081 -0.000013 0.000000 11 O -0.000033 -0.000051 0.000031 -0.000013 8.259167 0.235665 12 H -0.000007 0.000006 0.000006 0.000000 0.235665 0.388985 13 O 0.004991 0.005577 0.001448 -0.000022 -0.007266 0.000315 14 H -0.000301 -0.000433 -0.000119 -0.000001 0.029437 -0.001323 13 14 1 C -0.035750 -0.013440 2 C 0.214231 -0.031363 3 C -0.039645 0.006000 4 H 0.004071 0.000945 5 H 0.000107 -0.000414 6 H -0.040080 -0.001147 7 H 0.004991 -0.000301 8 H 0.005577 -0.000433 9 O 0.001448 -0.000119 10 H -0.000022 -0.000001 11 O -0.007266 0.029437 12 H 0.000315 -0.001323 13 O 8.304987 0.232547 14 H 0.232547 0.371200 Mulliken atomic charges: 1 1 C -0.049135 2 C 0.121513 3 C -0.051121 4 H 0.142991 5 H 0.119313 6 H 0.118311 7 H 0.144763 8 H 0.145393 9 O -0.616888 10 H 0.395777 11 O -0.633918 12 H 0.400100 13 O -0.645511 14 H 0.408412 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.213169 2 C 0.239825 3 C 0.239034 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.221112 10 H 0.000000 11 O -0.233818 12 H 0.000000 13 O -0.237098 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.451598 2 C 0.428310 3 C 0.489620 4 H -0.052195 5 H -0.083481 6 H -0.106362 7 H -0.039216 8 H -0.068918 9 O -0.573998 10 H 0.245373 11 O -0.597126 12 H 0.240132 13 O -0.623562 14 H 0.289824 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.315922 2 C 0.321948 3 C 0.381486 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.328625 10 H 0.000000 11 O -0.356993 12 H 0.000000 13 O -0.333738 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 677.3102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1335 Y= -1.3602 Z= -0.5096 Tot= 1.8425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4329 YY= -38.6738 ZZ= -34.2542 XY= -3.9465 XZ= 6.0447 YZ= -0.4607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0208 YY= -3.2202 ZZ= 1.1994 XY= -3.9465 XZ= 6.0447 YZ= -0.4607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.2884 YYY= -8.9081 ZZZ= -2.7720 XYY= 9.4807 XXY= 0.1353 XXZ= -2.4153 XZZ= -4.7387 YZZ= -1.8817 YYZ= -1.4726 XYZ= -6.8568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.8587 YYYY= -224.1639 ZZZZ= -65.8348 XXXY= -25.3441 XXXZ= 41.6640 YYYX= -3.2952 YYYZ= 0.5573 ZZZX= 7.2090 ZZZY= 2.5027 XXYY= -98.7949 XXZZ= -84.1365 YYZZ= -47.5950 XXYZ= -0.2104 YYXZ= 6.4677 ZZXY= 5.0192 N-N= 2.611250996269D+02 E-N=-1.330801805770D+03 KE= 3.418050459567D+02 Exact polarizability: 47.694 -0.393 42.075 1.543 0.266 39.214 Approx polarizability: 58.370 1.716 57.690 1.225 0.761 55.674 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251488 -0.000145454 -0.000697951 2 6 -0.000168086 -0.000118698 -0.000753750 3 6 -0.000136115 -0.000174819 -0.000599536 4 1 -0.000000899 0.000050669 -0.000007339 5 1 -0.000009246 0.000063642 0.000395012 6 1 0.000045573 0.000070127 0.000441809 7 1 0.000041461 0.000001741 0.000284289 8 1 0.000067418 -0.000039052 -0.000036603 9 8 0.000122263 0.000242832 0.000449111 10 1 -0.000083270 -0.000103013 -0.000170190 11 8 -0.000276959 0.000221504 0.000811118 12 1 0.000031551 -0.000191791 -0.000473881 13 8 0.000168001 0.000035352 0.000922009 14 1 -0.000053180 0.000086960 -0.000564097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922009 RMS 0.000331727 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.1250996269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 261.1250996269 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. SCF Done: E(RB+HF-LYP) = -344.763822315 A.U. after 9 cycles Convg = 0.2890D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 106 NOA= 25 NOB= 25 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 42.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15799 -19.14913 -19.13659 -10.23253 -10.23162 Alpha occ. eigenvalues -- -10.22803 -1.03567 -1.01999 -1.00408 -0.75597 Alpha occ. eigenvalues -- -0.67735 -0.59375 -0.53085 -0.50643 -0.49153 Alpha occ. eigenvalues -- -0.46360 -0.43472 -0.41524 -0.38811 -0.35895 Alpha occ. eigenvalues -- -0.33751 -0.32833 -0.28520 -0.26864 -0.26253 Alpha virt. eigenvalues -- 0.05340 0.07224 0.11306 0.12756 0.15175 Alpha virt. eigenvalues -- 0.15881 0.18217 0.18375 0.19474 0.21962 Alpha virt. eigenvalues -- 0.24677 0.26950 0.29046 0.52965 0.54120 Alpha virt. eigenvalues -- 0.56121 0.57914 0.61452 0.64579 0.68409 Alpha virt. eigenvalues -- 0.70976 0.75543 0.78704 0.80842 0.82312 Alpha virt. eigenvalues -- 0.83696 0.85802 0.87756 0.88978 0.92077 Alpha virt. eigenvalues -- 0.93949 0.96297 0.97833 1.00920 1.03553 Alpha virt. eigenvalues -- 1.05505 1.08683 1.13019 1.23423 1.25729 Alpha virt. eigenvalues -- 1.27812 1.35241 1.39165 1.46320 1.53508 Alpha virt. eigenvalues -- 1.57883 1.62611 1.65073 1.69931 1.74022 Alpha virt. eigenvalues -- 1.77626 1.82427 1.85606 1.91720 1.92249 Alpha virt. eigenvalues -- 1.92945 2.04510 2.06116 2.09036 2.10557 Alpha virt. eigenvalues -- 2.16653 2.17958 2.28450 2.34049 2.37255 Alpha virt. eigenvalues -- 2.41877 2.47182 2.49279 2.52935 2.55154 Alpha virt. eigenvalues -- 2.61705 2.73468 2.85940 2.88556 2.93666 Alpha virt. eigenvalues -- 3.68593 3.76865 3.88127 4.21422 4.35136 Alpha virt. eigenvalues -- 4.54380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953797 0.344334 -0.034492 0.339844 0.352968 -0.065290 2 C 0.344334 4.911658 0.331536 -0.033426 -0.032687 0.348218 3 C -0.034492 0.331536 4.908270 -0.003641 -0.004575 -0.054560 4 H 0.339844 -0.033426 -0.003641 0.629109 -0.046265 -0.000766 5 H 0.352968 -0.032687 -0.004575 -0.046265 0.621976 0.007735 6 H -0.065290 0.348218 -0.054560 -0.000766 0.007735 0.699185 7 H -0.012969 -0.036755 0.368926 0.000241 0.006985 0.006877 8 H 0.006995 -0.050571 0.363830 0.000033 -0.000126 -0.006594 9 O -0.000136 -0.042795 0.242330 0.010500 0.000040 0.001414 10 H -0.001134 -0.003300 -0.032471 0.000215 0.000060 0.006257 11 O 0.238240 -0.050053 0.002442 -0.038745 -0.037142 0.001188 12 H -0.022134 0.005851 -0.000227 -0.001210 -0.005748 -0.000269 13 O -0.035475 0.215577 -0.039757 0.004087 -0.000043 -0.041258 14 H -0.013691 -0.031098 0.006015 0.000945 -0.000423 -0.001244 7 8 9 10 11 12 1 C -0.012969 0.006995 -0.000136 -0.001134 0.238240 -0.022134 2 C -0.036755 -0.050571 -0.042795 -0.003300 -0.050053 0.005851 3 C 0.368926 0.363830 0.242330 -0.032471 0.002442 -0.000227 4 H 0.000241 0.000033 0.010500 0.000215 -0.038745 -0.001210 5 H 0.006985 -0.000126 0.000040 0.000060 -0.037142 -0.005748 6 H 0.006877 -0.006594 0.001414 0.006257 0.001188 -0.000269 7 H 0.567294 -0.039480 -0.035519 0.007536 -0.000030 -0.000007 8 H -0.039480 0.617984 -0.029967 -0.007311 -0.000053 0.000006 9 O -0.035519 -0.029967 8.231319 0.233289 0.000031 0.000006 10 H 0.007536 -0.007311 0.233289 0.410027 -0.000013 0.000000 11 O -0.000030 -0.000053 0.000031 -0.000013 8.266170 0.237100 12 H -0.000007 0.000006 0.000006 0.000000 0.237100 0.384004 13 O 0.004697 0.005574 0.001448 -0.000021 -0.007313 0.000308 14 H -0.000287 -0.000444 -0.000119 -0.000001 0.029554 -0.001311 13 14 1 C -0.035475 -0.013691 2 C 0.215577 -0.031098 3 C -0.039757 0.006015 4 H 0.004087 0.000945 5 H -0.000043 -0.000423 6 H -0.041258 -0.001244 7 H 0.004697 -0.000287 8 H 0.005574 -0.000444 9 O 0.001448 -0.000119 10 H -0.000021 -0.000001 11 O -0.007313 0.029554 12 H 0.000308 -0.001311 13 O 8.302095 0.232097 14 H 0.232097 0.372342 Mulliken atomic charges: 1 1 C -0.050856 2 C 0.123509 3 C -0.053626 4 H 0.139080 5 H 0.137245 6 H 0.099107 7 H 0.162490 8 H 0.140123 9 O -0.611842 10 H 0.386866 11 O -0.641377 12 H 0.403632 13 O -0.642017 14 H 0.407665 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.225469 2 C 0.222616 3 C 0.248987 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.224976 10 H 0.000000 11 O -0.237744 12 H 0.000000 13 O -0.234351 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.446419 2 C 0.437739 3 C 0.484014 4 H -0.054465 5 H -0.068503 6 H -0.123205 7 H -0.024945 8 H -0.072103 9 O -0.565065 10 H 0.233059 11 O -0.605303 12 H 0.245032 13 O -0.621709 14 H 0.289034 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.323451 2 C 0.314535 3 C 0.386967 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O -0.332006 10 H 0.000000 11 O -0.360271 12 H 0.000000 13 O -0.332674 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 677.2982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1488 Y= -1.3574 Z= -0.1331 Tot= 1.7832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4773 YY= -38.6699 ZZ= -34.1976 XY= -3.9946 XZ= 5.9416 YZ= -0.5008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9709 YY= -3.2216 ZZ= 1.2507 XY= -3.9946 XZ= 5.9416 YZ= -0.5008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.4753 YYY= -8.8818 ZZZ= -1.6431 XYY= 9.6010 XXY= 0.1152 XXZ= -1.5711 XZZ= -4.6849 YZZ= -1.9117 YYZ= -1.1244 XYZ= -6.9206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.2871 YYYY= -224.1946 ZZZZ= -65.4801 XXXY= -25.7225 XXXZ= 41.0331 YYYX= -3.3667 YYYZ= 0.5154 ZZZX= 6.8750 ZZZY= 2.3860 XXYY= -98.8163 XXZZ= -84.0878 YYZZ= -47.5127 XXYZ= -0.4886 YYXZ= 6.4309 ZZXY= 4.7708 N-N= 2.611250996269D+02 E-N=-1.330807374845D+03 KE= 3.418068884415D+02 Exact polarizability: 47.660 -0.343 42.110 1.624 0.319 39.181 Approx polarizability: 58.314 1.774 57.732 1.328 0.857 55.641 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205537 0.000141394 0.000674938 2 6 0.000183616 0.000170097 0.000786645 3 6 0.000131204 0.000143358 0.000596593 4 1 -0.000006769 -0.000057046 0.000014898 5 1 0.000004393 -0.000072400 -0.000355680 6 1 -0.000038640 -0.000069529 -0.000493397 7 1 -0.000038701 0.000007033 -0.000248962 8 1 -0.000076783 0.000049328 0.000026678 9 8 -0.000102153 -0.000199931 -0.000434874 10 1 0.000071715 0.000089139 0.000132679 11 8 0.000248444 -0.000220925 -0.000803242 12 1 -0.000024019 0.000188597 0.000479290 13 8 -0.000212197 -0.000069914 -0.000944855 14 1 0.000065429 -0.000099201 0.000569289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944855 RMS 0.000331779 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= 3 J= 2 Difference= 2.8204197519D-04 Isotropic polarizability= 42.99 Bohr**3. 1 2 3 1 0.476780D+02 2 -0.367924D+00 0.420932D+02 3 0.158345D+01 0.292148D+00 0.391954D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.0067743238D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 31 D= 1.0155365106D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1943486031D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.342030D+02 K= 2 block: 1 2 1 -0.129090D+02 2 -0.109467D+02 -0.142074D+02 K= 3 block: 1 2 3 1 0.888013D+01 2 -0.131913D+02 -0.922263D+01 3 -0.214076D+02 -0.141557D+02 0.875013D+01 Full mass-weighted force constant matrix: Low frequencies --- -12.3364 -6.1144 -5.2343 -0.0011 -0.0010 0.0010 Low frequencies --- 114.0817 132.8023 228.1395 Diagonal vibrational polarizability: 48.7709747 44.9475353 41.7965345 Diagonal vibrational hyperpolarizability: -33.2605821 -159.2331527 72.1098781 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 -- 114.0773 132.7842 228.1393 Red. masses -- 2.7438 3.2856 3.0125 Frc consts -- 0.0210 0.0341 0.0924 IR Inten -- 9.5032 1.2830 8.8975 Raman Activ -- 0.2205 0.4249 0.2435 Depolar (P) -- 0.7197 0.7491 0.5138 Depolar (U) -- 0.8370 0.8566 0.6788 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.17 -0.04 0.09 0.10 -0.12 0.02 -0.08 2 6 0.00 -0.05 0.10 0.03 0.09 0.05 -0.04 0.10 -0.03 3 6 0.01 -0.07 0.12 -0.03 0.04 -0.10 0.04 -0.05 0.18 4 1 0.04 0.01 0.44 -0.22 0.11 0.32 -0.19 0.09 -0.21 5 1 0.29 0.29 0.16 0.13 0.27 0.09 -0.24 -0.09 -0.07 6 1 -0.04 -0.18 0.11 0.14 0.09 0.05 -0.20 0.11 -0.03 7 1 -0.01 -0.33 0.14 -0.15 0.21 -0.11 0.17 -0.35 0.19 8 1 0.09 0.05 0.33 -0.10 -0.08 -0.30 -0.11 -0.01 0.48 9 8 -0.07 0.06 -0.17 0.16 -0.10 0.01 0.17 -0.06 -0.06 10 1 -0.02 0.29 -0.18 0.31 -0.31 -0.02 0.01 0.22 -0.04 11 8 0.01 -0.05 -0.09 -0.10 -0.18 -0.13 -0.05 -0.07 0.12 12 1 0.09 0.01 -0.11 -0.13 -0.27 -0.21 -0.21 -0.31 0.02 13 8 -0.05 0.02 -0.08 -0.02 0.11 0.10 0.03 0.09 -0.13 14 1 -0.06 0.09 -0.17 -0.03 0.19 0.00 0.03 0.02 -0.05 4 5 6 A A A Frequencies -- 263.4444 277.3309 328.2468 Red. masses -- 1.6183 1.7181 1.2910 Frc consts -- 0.0662 0.0779 0.0820 IR Inten -- 49.3742 87.6589 105.6517 Raman Activ -- 1.4665 3.5183 2.7889 Depolar (P) -- 0.7309 0.7498 0.7347 Depolar (U) -- 0.8445 0.8570 0.8471 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.02 -0.02 0.06 0.02 -0.03 -0.05 2 6 0.04 -0.01 -0.04 -0.02 -0.03 0.06 0.00 0.00 0.01 3 6 0.04 -0.02 -0.04 -0.03 0.03 0.01 0.01 0.00 0.04 4 1 0.02 0.03 -0.06 0.04 -0.03 0.01 0.01 0.00 -0.12 5 1 0.00 -0.03 -0.02 0.00 -0.08 0.07 -0.02 -0.11 -0.04 6 1 0.09 0.01 -0.04 -0.04 -0.10 0.07 -0.04 0.02 0.00 7 1 0.08 0.02 -0.04 -0.11 0.05 0.01 0.01 -0.04 0.04 8 1 0.07 0.00 -0.04 -0.01 0.01 -0.06 0.05 0.04 0.06 9 8 -0.06 0.02 0.03 0.02 0.00 -0.02 -0.05 0.06 0.01 10 1 -0.32 0.11 0.08 0.34 -0.15 -0.07 0.85 -0.41 -0.13 11 8 0.08 -0.04 0.06 -0.07 0.15 0.01 0.05 -0.04 0.02 12 1 -0.12 -0.71 -0.48 -0.12 -0.50 -0.68 0.01 -0.02 0.08 13 8 -0.11 0.06 0.01 0.08 -0.06 -0.04 -0.07 0.03 -0.02 14 1 -0.09 0.23 0.06 0.08 -0.16 -0.01 -0.06 0.11 -0.06 7 8 9 A A A Frequencies -- 435.1453 469.7630 491.1510 Red. masses -- 2.3509 2.3439 1.4265 Frc consts -- 0.2623 0.3047 0.2028 IR Inten -- 27.1364 33.2564 99.4288 Raman Activ -- 0.8826 2.1518 2.5333 Depolar (P) -- 0.4984 0.3378 0.6550 Depolar (U) -- 0.6652 0.5050 0.7916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.02 -0.05 0.01 0.04 0.03 -0.05 0.00 2 6 0.00 -0.07 0.10 0.02 -0.08 -0.13 -0.01 0.01 0.09 3 6 0.03 0.10 0.00 0.16 0.00 -0.01 -0.05 0.03 0.01 4 1 0.03 -0.11 -0.20 -0.02 -0.06 0.22 0.00 0.00 -0.14 5 1 0.01 -0.39 0.03 -0.07 0.23 0.02 0.09 -0.25 0.02 6 1 -0.02 -0.15 0.11 0.11 -0.08 -0.13 -0.04 -0.08 0.10 7 1 -0.10 0.23 0.00 0.38 -0.09 -0.01 -0.19 0.12 0.01 8 1 0.11 0.07 -0.17 0.17 0.07 0.16 -0.02 0.00 -0.12 9 8 0.16 0.06 -0.02 0.09 0.08 0.02 0.02 -0.01 -0.01 10 1 -0.13 0.26 0.02 0.18 0.02 0.00 -0.07 0.05 0.00 11 8 -0.03 0.02 0.00 -0.10 0.04 -0.02 0.04 -0.03 -0.03 12 1 0.08 0.15 0.01 -0.03 0.10 -0.04 0.06 0.04 0.02 13 8 -0.14 -0.01 -0.02 -0.13 -0.07 0.02 -0.03 0.06 -0.09 14 1 -0.18 0.30 -0.56 -0.03 -0.11 0.69 0.08 -0.23 0.85 10 11 12 A A A Frequencies -- 567.4734 851.5843 945.0229 Red. masses -- 3.6291 2.1867 1.5532 Frc consts -- 0.6886 0.9343 0.8173 IR Inten -- 25.6234 5.1830 9.6051 Raman Activ -- 2.5584 6.8597 1.9319 Depolar (P) -- 0.7388 0.1959 0.6751 Depolar (U) -- 0.8498 0.3276 0.8060 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 -0.06 -0.04 0.20 -0.09 -0.02 0.10 0.08 2 6 -0.19 -0.01 -0.07 0.04 -0.04 0.14 0.01 0.06 0.03 3 6 -0.15 0.14 0.07 0.12 -0.09 0.03 -0.04 0.03 -0.08 4 1 0.18 -0.03 0.25 -0.23 0.34 -0.26 -0.15 0.28 -0.37 5 1 0.07 0.46 -0.09 -0.06 0.02 -0.08 0.03 -0.41 0.11 6 1 -0.42 0.05 -0.08 -0.16 -0.09 0.14 0.30 -0.19 0.05 7 1 -0.17 0.19 0.06 -0.25 0.25 0.01 0.25 -0.31 -0.06 8 1 -0.18 0.09 -0.01 0.40 -0.12 -0.43 -0.20 0.12 0.35 9 8 0.14 0.04 -0.02 -0.02 0.01 -0.01 0.02 0.02 0.02 10 1 0.05 0.16 -0.01 0.02 0.10 -0.01 -0.09 -0.19 0.03 11 8 0.18 -0.06 0.01 -0.02 0.00 0.00 0.05 -0.01 -0.03 12 1 -0.06 -0.28 0.05 -0.25 -0.08 0.18 -0.01 -0.02 0.03 13 8 -0.06 -0.19 0.04 -0.02 -0.08 -0.02 -0.03 -0.09 -0.01 14 1 -0.07 -0.26 0.04 -0.02 -0.06 -0.01 -0.04 -0.10 -0.05 13 14 15 A A A Frequencies -- 1035.2068 1066.9898 1097.3816 Red. masses -- 2.8710 4.2459 2.0694 Frc consts -- 1.8128 2.8480 1.4683 IR Inten -- 166.6096 20.3704 72.4765 Raman Activ -- 2.1288 3.5797 2.9354 Depolar (P) -- 0.5584 0.3201 0.6426 Depolar (U) -- 0.7166 0.4850 0.7824 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.01 0.32 0.07 -0.16 0.15 0.02 0.08 2 6 0.21 0.00 -0.11 0.04 -0.04 0.04 -0.11 0.14 -0.06 3 6 -0.09 0.16 0.16 -0.14 -0.06 -0.07 0.11 -0.01 0.00 4 1 -0.08 0.15 -0.16 0.33 0.01 -0.06 0.19 0.09 -0.24 5 1 -0.04 -0.06 0.00 0.32 0.05 -0.14 0.02 -0.34 0.12 6 1 0.35 -0.13 -0.10 0.00 0.01 0.03 -0.25 0.21 -0.07 7 1 -0.08 0.34 0.15 -0.20 -0.40 -0.05 0.20 0.28 -0.02 8 1 -0.25 -0.01 -0.02 -0.10 0.09 0.21 0.00 -0.15 -0.18 9 8 -0.06 -0.12 -0.03 0.08 0.11 0.03 -0.04 -0.03 -0.01 10 1 0.21 0.37 -0.08 -0.20 -0.32 0.08 0.11 0.21 -0.04 11 8 -0.07 -0.01 0.01 -0.25 -0.04 0.10 -0.08 -0.05 0.04 12 1 0.02 0.07 -0.02 -0.25 -0.01 0.11 0.29 0.12 -0.23 13 8 -0.02 -0.10 -0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.01 14 1 0.06 0.46 0.14 0.03 0.12 0.07 -0.08 -0.40 -0.10 16 17 18 A A A Frequencies -- 1102.3573 1136.0208 1178.2457 Red. masses -- 2.7570 2.5209 1.1985 Frc consts -- 1.9739 1.9168 0.9803 IR Inten -- 16.5480 31.9709 3.6512 Raman Activ -- 5.7035 3.5147 4.1018 Depolar (P) -- 0.7370 0.7364 0.4196 Depolar (U) -- 0.8486 0.8482 0.5911 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.06 -0.02 -0.10 -0.03 0.00 -0.04 -0.06 2 6 -0.04 -0.01 0.10 0.13 0.24 0.07 -0.02 0.05 0.07 3 6 0.15 0.26 -0.03 0.02 -0.03 -0.01 0.01 -0.02 -0.03 4 1 0.05 -0.07 0.12 -0.27 -0.08 0.28 -0.02 -0.11 0.20 5 1 0.18 0.11 -0.07 0.05 0.28 -0.06 0.39 0.06 -0.06 6 1 -0.23 0.03 0.10 -0.13 0.49 0.03 0.34 0.03 0.06 7 1 0.22 -0.16 -0.02 -0.31 -0.16 0.00 0.38 0.19 -0.04 8 1 0.32 0.46 0.26 0.00 -0.03 0.00 -0.30 -0.19 0.00 9 8 -0.08 -0.17 -0.04 0.00 0.03 0.01 -0.02 -0.01 0.01 10 1 -0.21 -0.40 -0.03 -0.15 -0.22 0.03 0.18 0.34 -0.03 11 8 -0.02 0.01 0.02 0.01 0.01 0.03 0.00 0.03 0.01 12 1 -0.19 -0.07 0.12 0.32 0.12 -0.22 -0.33 -0.13 0.22 13 8 -0.02 0.00 -0.01 -0.07 -0.15 -0.07 -0.02 -0.01 -0.02 14 1 -0.02 -0.04 0.01 -0.03 0.09 0.03 -0.04 -0.15 -0.06 19 20 21 A A A Frequencies -- 1255.5104 1276.6232 1306.7688 Red. masses -- 1.1979 1.1919 1.1408 Frc consts -- 1.1126 1.1445 1.1477 IR Inten -- 34.2478 9.8871 57.0259 Raman Activ -- 5.6682 11.7971 10.3226 Depolar (P) -- 0.7354 0.7163 0.7450 Depolar (U) -- 0.8475 0.8347 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.07 0.00 -0.03 0.03 -0.01 -0.01 0.01 2 6 0.02 0.06 -0.01 -0.01 0.03 -0.10 0.00 0.02 -0.07 3 6 0.03 -0.01 0.01 0.02 -0.01 0.02 -0.02 0.00 0.07 4 1 0.64 -0.24 -0.05 -0.37 0.10 0.08 0.03 -0.03 0.02 5 1 -0.18 -0.16 0.09 0.60 -0.28 0.05 0.21 -0.09 0.01 6 1 -0.10 0.16 -0.02 -0.40 -0.22 -0.07 0.53 0.14 -0.09 7 1 -0.12 -0.02 0.01 -0.12 -0.01 0.02 -0.37 -0.04 0.07 8 1 -0.02 -0.05 -0.03 -0.01 -0.07 -0.07 0.40 0.19 -0.05 9 8 -0.01 0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 10 1 -0.04 -0.06 0.01 -0.06 -0.13 0.01 -0.05 -0.10 0.01 11 8 0.00 0.01 -0.05 0.01 0.03 0.00 0.00 0.01 0.00 12 1 -0.44 -0.17 0.29 -0.22 -0.07 0.16 -0.14 -0.06 0.09 13 8 0.00 -0.04 -0.02 0.02 0.00 0.02 -0.03 0.02 0.00 14 1 0.04 0.26 0.08 0.04 0.21 0.06 -0.09 -0.46 -0.14 22 23 24 A A A Frequencies -- 1377.6930 1404.6439 1414.6916 Red. masses -- 1.2099 1.2623 1.2781 Frc consts -- 1.3530 1.4674 1.5071 IR Inten -- 4.8018 62.6546 9.8050 Raman Activ -- 9.9864 2.4506 3.5543 Depolar (P) -- 0.7489 0.7144 0.7480 Depolar (U) -- 0.8564 0.8334 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 0.04 -0.01 0.03 -0.05 0.03 -0.03 2 6 -0.01 -0.06 0.01 0.02 -0.10 0.00 -0.05 0.04 0.01 3 6 -0.09 -0.03 -0.04 0.03 0.02 0.06 -0.05 -0.05 0.07 4 1 -0.17 0.08 0.01 -0.23 0.13 -0.05 0.20 -0.11 0.07 5 1 0.10 -0.16 0.05 -0.11 0.00 0.03 0.17 -0.08 -0.02 6 1 -0.12 0.65 -0.07 0.02 0.52 -0.05 0.22 -0.14 0.03 7 1 0.28 0.00 -0.05 0.13 0.22 0.06 0.45 0.39 0.05 8 1 0.41 0.27 0.00 -0.39 -0.26 -0.02 0.25 0.04 -0.11 9 8 0.01 -0.02 0.02 0.00 0.03 -0.05 0.01 0.02 -0.05 10 1 0.14 0.25 0.00 -0.24 -0.46 0.00 -0.22 -0.43 0.00 11 8 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.02 0.02 12 1 -0.05 -0.01 0.04 -0.14 -0.05 0.09 0.20 0.07 -0.13 13 8 0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.02 -0.01 14 1 0.05 0.22 0.06 -0.04 -0.17 -0.05 0.06 0.28 0.07 25 26 27 A A A Frequencies -- 1454.3516 1481.5383 1537.3375 Red. masses -- 1.4495 1.6991 1.0885 Frc consts -- 1.8064 2.1973 1.5157 IR Inten -- 16.9572 17.9995 1.2829 Raman Activ -- 4.1872 2.8278 11.1659 Depolar (P) -- 0.5280 0.7467 0.7283 Depolar (U) -- 0.6911 0.8550 0.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.03 -0.12 0.08 -0.03 -0.01 0.01 0.00 2 6 0.10 0.07 -0.01 0.18 -0.05 0.00 0.01 -0.01 0.00 3 6 -0.10 -0.04 0.01 -0.05 0.02 0.00 0.03 -0.06 -0.05 4 1 -0.16 0.05 -0.07 0.40 -0.17 0.09 0.03 0.00 -0.03 5 1 -0.35 0.23 0.01 0.39 -0.23 -0.01 0.08 0.00 0.00 6 1 -0.31 -0.34 0.03 -0.45 0.09 0.00 -0.06 0.03 0.00 7 1 0.37 0.22 0.00 0.16 -0.07 0.00 -0.30 0.63 -0.06 8 1 0.26 0.17 0.00 -0.11 -0.03 -0.04 -0.06 0.22 0.67 9 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.03 -0.08 0.00 0.01 0.01 0.00 0.01 0.01 0.00 11 8 0.00 0.03 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 12 1 -0.27 -0.10 0.17 0.17 0.05 -0.12 0.02 0.01 -0.02 13 8 -0.02 0.02 0.02 -0.03 0.03 0.01 0.00 0.00 0.00 14 1 -0.07 -0.35 -0.10 -0.10 -0.45 -0.13 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1542.9466 2948.6204 3014.0954 Red. masses -- 1.0868 1.0822 1.0612 Frc consts -- 1.5244 5.5436 5.6800 IR Inten -- 4.4123 61.9435 48.3729 Raman Activ -- 8.2516 109.9952 62.6508 Depolar (P) -- 0.7356 0.2919 0.1132 Depolar (U) -- 0.8476 0.4519 0.2034 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.05 0.00 0.00 0.01 0.01 0.02 -0.06 2 6 0.00 0.01 0.00 0.00 -0.01 -0.08 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.16 -0.10 0.68 -0.02 -0.03 -0.01 -0.16 -0.37 -0.13 5 1 -0.39 -0.57 0.02 0.00 -0.01 -0.09 0.01 0.09 0.89 6 1 0.02 -0.06 0.01 0.02 0.10 0.98 0.00 0.01 0.06 7 1 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 8 1 -0.01 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3032.3157 3072.3747 3110.4565 Red. masses -- 1.0675 1.1029 1.0984 Frc consts -- 5.7831 6.1340 6.2614 IR Inten -- 49.3311 50.5174 38.3083 Raman Activ -- 113.3165 56.3403 60.1501 Depolar (P) -- 0.1487 0.5062 0.5396 Depolar (U) -- 0.2590 0.6722 0.7010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.07 -0.05 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.04 -0.06 0.00 0.00 0.00 0.01 -0.01 0.02 -0.09 4 1 -0.01 -0.03 -0.01 0.34 0.80 0.24 0.01 0.04 0.01 5 1 0.00 0.00 0.03 0.01 0.02 0.40 0.00 0.00 0.05 6 1 0.00 0.00 -0.03 0.00 0.01 0.07 0.00 0.01 0.06 7 1 0.01 0.00 0.31 0.00 0.00 -0.05 0.01 0.04 0.95 8 1 -0.44 0.77 -0.34 -0.02 0.03 -0.01 0.14 -0.24 0.09 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3706.3725 3740.6264 3770.5088 Red. masses -- 1.0652 1.0662 1.0667 Frc consts -- 8.6217 8.7898 8.9352 IR Inten -- 42.2034 12.3671 23.7581 Raman Activ -- 66.5220 70.2570 130.1357 Depolar (P) -- 0.2282 0.2919 0.3061 Depolar (U) -- 0.3716 0.4519 0.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.16 -0.01 -0.98 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.62 -0.59 0.51 13 8 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.98 0.10 0.14 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 92.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 316.11823 781.790151022.53799 X 0.99956 -0.02657 0.01302 Y 0.02669 0.99960 -0.00911 Z -0.01277 0.00945 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27399 0.11079 0.08470 Rotational constants (GHZ): 5.70907 2.30847 1.76496 Zero-point vibrational energy 312033.0 (Joules/Mol) 74.57767 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 164.13 191.05 328.24 379.04 399.02 (Kelvin) 472.27 626.08 675.88 706.66 816.47 1225.24 1359.68 1489.43 1535.16 1578.89 1586.04 1634.48 1695.23 1806.40 1836.77 1880.15 1982.19 2020.97 2035.42 2092.48 2131.60 2211.88 2219.95 4242.40 4336.61 4362.82 4420.46 4475.25 5332.64 5381.92 5424.91 Zero-point correction= 0.118847 (Hartree/Particle) Thermal correction to Energy= 0.126155 Thermal correction to Enthalpy= 0.127100 Thermal correction to Gibbs Free Energy= 0.087865 Sum of electronic and zero-point Energies= -344.645144 Sum of electronic and thermal Energies= -344.637836 Sum of electronic and thermal Enthalpies= -344.636892 Sum of electronic and thermal Free Energies= -344.676126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.164 25.559 82.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.471 Rotational 0.889 2.981 27.027 Vibrational 77.386 19.597 16.078 Vibration 1 0.607 1.938 3.198 Vibration 2 0.613 1.921 2.905 Vibration 3 0.651 1.798 1.894 Vibration 4 0.670 1.740 1.639 Vibration 5 0.678 1.715 1.550 Vibration 6 0.711 1.619 1.269 Vibration 7 0.796 1.394 0.842 Vibration 8 0.827 1.317 0.738 Vibration 9 0.847 1.270 0.681 Vibration 10 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.384443D-40 -40.415168 -93.059364 Total V=0 0.178066D+15 14.250581 32.813176 Vib (Bot) 0.615465D-53 -53.210796 -122.522386 Vib (Bot) 1 0.179379D+01 0.253773 0.584333 Vib (Bot) 2 0.153423D+01 0.185891 0.428030 Vib (Bot) 3 0.864026D+00 -0.063473 -0.146153 Vib (Bot) 4 0.736022D+00 -0.133109 -0.306495 Vib (Bot) 5 0.694230D+00 -0.158496 -0.364952 Vib (Bot) 6 0.569837D+00 -0.244249 -0.562404 Vib (Bot) 7 0.398803D+00 -0.399242 -0.919288 Vib (Bot) 8 0.359134D+00 -0.444743 -1.024059 Vib (Bot) 9 0.337247D+00 -0.472051 -1.086939 Vib (Bot) 10 0.271888D+00 -0.565610 -1.302364 Vib (V=0) 0.285071D+02 1.454953 3.350154 Vib (V=0) 1 0.236218D+01 0.373312 0.859583 Vib (V=0) 2 0.211365D+01 0.325033 0.748416 Vib (V=0) 3 0.149827D+01 0.175590 0.404310 Vib (V=0) 4 0.138979D+01 0.142950 0.329154 Vib (V=0) 5 0.135554D+01 0.132114 0.304203 Vib (V=0) 6 0.125810D+01 0.099715 0.229602 Vib (V=0) 7 0.113957D+01 0.056739 0.130647 Vib (V=0) 8 0.111561D+01 0.047513 0.109403 Vib (V=0) 9 0.110311D+01 0.042617 0.098129 Vib (V=0) 10 0.106914D+01 0.029036 0.066857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347114D+08 7.540472 17.362579 Rotational 0.179952D+06 5.255156 12.100444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011772 -0.000016955 0.000003717 2 6 0.000011295 -0.000010480 0.000015507 3 6 -0.000013893 0.000010536 -0.000001596 4 1 -0.000001604 0.000005583 0.000000802 5 1 -0.000004904 0.000005668 0.000000165 6 1 0.000003367 -0.000008607 -0.000004672 7 1 0.000000302 -0.000000370 0.000005260 8 1 0.000007271 0.000000109 -0.000001303 9 8 0.000012013 -0.000015092 0.000012872 10 1 0.000000446 0.000002404 -0.000010218 11 8 0.000003479 0.000014774 0.000002550 12 1 -0.000002521 -0.000002053 0.000000417 13 8 0.000005416 0.000016053 -0.000023143 14 1 -0.000008893 -0.000001569 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023143 RMS 0.000008870 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) -0.000017( 15) 0.000004( 29) 2 C 0.000011( 2) -0.000010( 16) 0.000016( 30) 3 C -0.000014( 3) 0.000011( 17) -0.000002( 31) 4 H -0.000002( 4) 0.000006( 18) 0.000001( 32) 5 H -0.000005( 5) 0.000006( 19) 0.000000( 33) 6 H 0.000003( 6) -0.000009( 20) -0.000005( 34) 7 H 0.000000( 7) 0.000000( 21) 0.000005( 35) 8 H 0.000007( 8) 0.000000( 22) -0.000001( 36) 9 O 0.000012( 9) -0.000015( 23) 0.000013( 37) 10 H 0.000000( 10) 0.000002( 24) -0.000010( 38) 11 O 0.000003( 11) 0.000015( 25) 0.000003( 39) 12 H -0.000003( 12) -0.000002( 26) 0.000000( 40) 13 O 0.000005( 13) 0.000016( 27) -0.000023( 41) 14 H -0.000009( 14) -0.000002( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000023143 RMS 0.000008870 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 --- 0.00142 0.00186 0.00435 0.00601 0.00862 Eigenvalues --- 0.01020 0.01804 0.02640 0.03368 0.04163 Eigenvalues --- 0.05207 0.06191 0.06942 0.07208 0.08202 Eigenvalues --- 0.08808 0.11345 0.12298 0.13682 0.15792 Eigenvalues --- 0.19952 0.21525 0.23247 0.29772 0.42247 Eigenvalues --- 0.53321 0.63889 0.66043 0.69787 0.77968 Eigenvalues --- 0.80926 0.83880 0.88284 0.97699 1.00526 Eigenvalues --- 1.04926 Angle between quadratic step and forces= 76.68 degrees. Linear search not attempted -- first point. TrRot= 0.000036 -0.000012 -0.000010 -0.000002 0.000019 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.13776 -0.00001 0.00000 -0.00008 -0.00005 -2.13781 Y1 -0.51667 -0.00002 0.00000 -0.00006 -0.00006 -0.51673 Z1 -0.15266 0.00000 0.00000 0.00001 0.00004 -0.15262 X2 0.73649 0.00001 0.00000 -0.00001 0.00003 0.73651 Y2 -0.43910 -0.00001 0.00000 0.00000 -0.00001 -0.43911 Z2 0.00939 0.00002 0.00000 -0.00012 -0.00015 0.00924 X3 1.76257 -0.00001 0.00000 -0.00009 -0.00004 1.76253 Y3 2.25648 0.00001 0.00000 0.00003 0.00001 2.25650 Z3 0.18008 0.00000 0.00000 0.00004 0.00000 0.18008 X4 -2.78910 0.00000 0.00000 -0.00014 -0.00014 -2.78924 Y4 0.43647 0.00001 0.00000 -0.00017 -0.00017 0.43630 Z4 -1.87634 0.00000 0.00000 -0.00004 0.00000 -1.87634 X5 -2.93640 0.00000 0.00000 -0.00010 -0.00004 -2.93644 Y5 0.46813 0.00001 0.00000 0.00012 0.00012 0.46826 Z5 1.49635 0.00000 0.00000 -0.00009 -0.00004 1.49631 X6 1.49711 0.00000 0.00000 -0.00007 -0.00007 1.49704 Y6 -1.34262 -0.00001 0.00000 0.00008 0.00006 -1.34256 Z6 -1.71613 0.00000 0.00000 -0.00023 -0.00027 -1.71639 X7 0.90754 0.00000 0.00000 -0.00029 -0.00021 0.90733 Y7 3.22209 0.00000 0.00000 -0.00003 -0.00005 3.22204 Z7 1.79745 0.00001 0.00000 -0.00001 -0.00004 1.79741 X8 3.81148 0.00001 0.00000 -0.00011 -0.00005 3.81143 Y8 2.17204 0.00000 0.00000 0.00004 0.00001 2.17205 Z8 0.51576 0.00000 0.00000 0.00031 0.00023 0.51599 X9 1.14998 0.00001 0.00000 0.00023 0.00025 1.15023 Y9 3.72812 -0.00002 0.00000 0.00004 0.00002 3.72813 Z9 -1.98645 0.00001 0.00000 0.00002 -0.00002 -1.98646 X10 2.10519 0.00000 0.00000 0.00036 0.00034 2.10554 Y10 3.05762 0.00000 0.00000 0.00013 0.00011 3.05773 Z10 -3.39969 -0.00001 0.00000 0.00004 -0.00001 -3.39970 X11 -2.81264 0.00000 0.00000 0.00005 0.00007 -2.81257 Y11 -3.13594 0.00001 0.00000 -0.00004 -0.00004 -3.13598 Z11 -0.13415 0.00000 0.00000 0.00029 0.00033 -0.13382 X12 -4.61779 0.00000 0.00000 0.00003 0.00005 -4.61774 Y12 -3.26654 0.00000 0.00000 -0.00018 -0.00017 -3.26672 Z12 0.13388 0.00000 0.00000 0.00013 0.00020 0.13408 X13 1.57423 0.00001 0.00000 0.00013 0.00020 1.57443 Y13 -1.75058 0.00002 0.00000 -0.00007 -0.00009 -1.75067 Z13 2.19282 -0.00002 0.00000 -0.00031 -0.00035 2.19246 X14 0.56167 -0.00001 0.00000 -0.00040 -0.00034 0.56133 Y14 -3.28422 0.00000 0.00000 0.00027 0.00026 -3.28396 Z14 2.25016 0.00000 0.00000 0.00007 0.00005 2.25022 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-7.520598D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 32 minutes 54.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 06:24:13 2010.