Entering Gaussian System, Link 0=g03 Input=a00070.gjf Output=a00070.log Initial command: l1.exe .\gxx.inp a00070.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Jan-2011 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------- Dimethyl malonate ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.34793 -1.04126 0.05494 H 0.4935 -1.52298 -0.91685 H 0.76295 -1.69701 0.82604 C 1.10643 0.27834 0.07424 O 0.67631 1.33048 0.48765 O 2.35117 0.10705 -0.41572 C -1.12871 -0.83809 0.33854 O -1.68425 -1.13443 1.37097 O -1.74437 -0.28827 -0.72648 C 3.18159 1.28248 -0.40663 H 4.13718 0.96677 -0.82563 H 2.73385 2.07069 -1.01722 H 3.31071 1.6519 0.61397 C -3.13877 0.00983 -0.5421 H -3.26897 0.72163 0.27691 H -3.4716 0.44394 -1.4851 H -3.69936 -0.90141 -0.31743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347935 -1.041262 0.054940 2 1 0 0.493496 -1.522977 -0.916851 3 1 0 0.762948 -1.697013 0.826037 4 6 0 1.106434 0.278338 0.074235 5 8 0 0.676307 1.330483 0.487649 6 8 0 2.351168 0.107053 -0.415719 7 6 0 -1.128709 -0.838090 0.338544 8 8 0 -1.684248 -1.134432 1.370968 9 8 0 -1.744368 -0.288266 -0.726476 10 6 0 3.181586 1.282477 -0.406633 11 1 0 4.137185 0.966766 -0.825631 12 1 0 2.733854 2.070694 -1.017218 13 1 0 3.310705 1.651899 0.613966 14 6 0 -3.138767 0.009831 -0.542096 15 1 0 -3.268975 0.721633 0.276915 16 1 0 -3.471601 0.443939 -1.485104 17 1 0 -3.699356 -0.901408 -0.317432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094356 0.000000 3 H 1.094000 1.772161 0.000000 4 C 1.522182 2.145386 2.141308 0.000000 5 O 2.433154 3.185636 3.047580 1.209516 0.000000 6 O 2.356499 2.521721 2.705375 1.348612 2.262302 7 C 1.517296 2.162553 2.133955 2.512396 2.825425 8 O 2.422886 3.182397 2.569477 3.386051 3.525376 9 O 2.356978 2.562965 3.268256 3.014838 3.155014 10 C 3.693561 3.918766 4.030713 2.354949 2.660539 11 H 4.377899 4.414024 4.605345 3.235605 3.719498 12 H 4.065268 4.236006 4.634401 2.655618 2.654437 13 H 4.042726 4.512195 4.213223 2.652695 2.656938 14 C 3.690304 3.960212 4.473085 4.298104 4.166448 15 H 4.029778 4.540874 4.733686 4.402476 3.997544 16 H 4.377946 4.462473 5.277921 4.839150 4.677912 17 H 4.066790 4.280847 4.674683 4.963952 4.977541 6 7 8 9 10 6 O 0.000000 7 C 3.683986 0.000000 8 O 4.584552 1.209273 0.000000 9 O 4.126289 1.347445 2.262495 0.000000 10 C 1.439200 4.861146 5.716437 5.180208 0.000000 11 H 2.024103 5.687042 6.567279 6.014782 1.090138 12 H 2.089051 5.021803 5.957843 5.069881 1.092962 13 H 2.089859 5.097480 5.769423 5.578063 1.093054 14 C 5.492250 2.352622 2.661725 1.437779 6.448632 15 H 5.695915 2.649013 2.674564 2.085933 6.510877 16 H 5.929732 3.233950 3.720623 2.023605 6.791992 17 H 6.134777 2.653778 2.639252 2.089315 7.219742 11 12 13 14 15 11 H 0.000000 12 H 1.795745 0.000000 13 H 1.795805 1.780144 0.000000 14 C 7.344086 6.241841 6.754892 0.000000 15 H 7.491788 6.287185 6.653660 1.092884 0.000000 16 H 7.655186 6.432179 7.201732 1.090179 1.795238 17 H 8.072156 7.121044 7.518499 1.093202 1.781218 16 17 16 H 0.000000 17 H 1.795909 0.000000 Stoichiometry C5H8O4 Framework group C1[X(C5H8O4)] Deg. of freedom 45 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 -0.059473 0.971754 -0.510353 2 1 0 -0.121264 0.908458 -1.601128 3 1 0 -0.249438 2.008642 -0.217755 4 6 0 -1.135653 0.085530 0.100778 5 8 0 -0.976754 -0.676668 1.026378 6 8 0 -2.314439 0.287596 -0.522430 7 6 0 1.324282 0.580140 -0.026568 8 8 0 1.988258 1.212037 0.762219 9 8 0 1.720922 -0.569789 -0.606178 10 6 0 -3.422613 -0.467234 0.000523 11 1 0 -4.281372 -0.182415 -0.607599 12 1 0 -3.227956 -1.539362 -0.084426 13 1 0 -3.593679 -0.217955 1.050934 14 6 0 2.995628 -1.069587 -0.167392 15 1 0 2.974742 -1.269744 0.906803 16 1 0 3.156067 -1.991314 -0.727008 17 1 0 3.785976 -0.345339 -0.381651 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9567687 0.8185497 0.7726672 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.112388149994 1.836349716294 -0.964427180743 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 -0.112388149994 1.836349716294 -0.964427180743 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 -0.112388149994 1.836349716294 -0.964427180743 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.112388149994 1.836349716294 -0.964427180743 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.229155004941 1.716737602098 -3.025693636681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.229155004941 1.716737602098 -3.025693636681 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.471370206251 3.795782987875 -0.411497423069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.471370206251 3.795782987875 -0.411497423069 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.146072904354 0.161628216471 0.190441980826 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -2.146072904354 0.161628216471 0.190441980826 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -2.146072904354 0.161628216471 0.190441980826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.146072904354 0.161628216471 0.190441980826 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -1.845797015470 -1.278717093665 1.939572411819 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 O5 Shell 14 SP 3 bf 36 - 39 -1.845797015470 -1.278717093665 1.939572411819 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 O5 Shell 15 SP 1 bf 40 - 43 -1.845797015470 -1.278717093665 1.939572411819 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -1.845797015470 -1.278717093665 1.939572411819 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -4.373655586989 0.543476772266 -0.987250289464 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 O6 Shell 18 SP 3 bf 51 - 54 -4.373655586989 0.543476772266 -0.987250289464 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 O6 Shell 19 SP 1 bf 55 - 58 -4.373655586989 0.543476772266 -0.987250289464 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -4.373655586989 0.543476772266 -0.987250289464 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.502530013342 1.096306241625 -0.050205491582 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 C7 Shell 22 SP 3 bf 66 - 69 2.502530013342 1.096306241625 -0.050205491582 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 C7 Shell 23 SP 1 bf 70 - 73 2.502530013342 1.096306241625 -0.050205491582 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.502530013342 1.096306241625 -0.050205491582 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 80 - 80 3.757262422894 2.290418088557 1.440385088973 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 O8 Shell 26 SP 3 bf 81 - 84 3.757262422894 2.290418088557 1.440385088973 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 O8 Shell 27 SP 1 bf 85 - 88 3.757262422894 2.290418088557 1.440385088973 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 89 - 94 3.757262422894 2.290418088557 1.440385088973 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 95 - 95 3.252071214704 -1.076744806729 -1.145510569489 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 30 SP 3 bf 96 - 99 3.252071214704 -1.076744806729 -1.145510569489 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 31 SP 1 bf 100 - 103 3.252071214704 -1.076744806729 -1.145510569489 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 104 - 109 3.252071214704 -1.076744806729 -1.145510569489 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -6.467801312820 -0.882944359433 0.000987780206 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 C10 Shell 34 SP 3 bf 111 - 114 -6.467801312820 -0.882944359433 0.000987780206 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 C10 Shell 35 SP 1 bf 115 - 118 -6.467801312820 -0.882944359433 0.000987780206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -6.467801312820 -0.882944359433 0.000987780206 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -8.090621143620 -0.344715051615 -1.148195533339 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -8.090621143620 -0.344715051615 -1.148195533339 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -6.099952660869 -2.908972405184 -0.159542148027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -6.099952660869 -2.908972405184 -0.159542148027 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -6.791068552990 -0.411874981051 1.985976946815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -6.791068552990 -0.411874981051 1.985976946815 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 43 S 6 bf 131 - 131 5.660917462177 -2.021226304476 -0.316325283614 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 C14 Shell 44 SP 3 bf 132 - 135 5.660917462177 -2.021226304476 -0.316325283614 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 C14 Shell 45 SP 1 bf 136 - 139 5.660917462177 -2.021226304476 -0.316325283614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 46 D 1 bf 140 - 145 5.660917462177 -2.021226304476 -0.316325283614 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 5.621448121866 -2.399467524960 1.713609910336 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 5.621448121866 -2.399467524960 1.713609910336 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 5.964102581684 -3.763038418972 -1.373845399172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 5.964102581684 -3.763038418972 -1.373845399172 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 7.154457933913 -0.652596954503 -0.721216682141 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 7.154457933913 -0.652596954503 -0.721216682141 0.1612777588D+00 0.1000000000D+01 There are 151 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.3634619634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -496.256093095 A.U. after 14 cycles Convg = 0.6661D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 151 NOA= 35 NOB= 35 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 36 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 294 with in-core refinement. Isotropic polarizability for W= 0.000000 62.43 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20151 -19.19454 -19.14481 -19.13802 -10.32768 Alpha occ. eigenvalues -- -10.31961 -10.24690 -10.24015 -10.21660 -1.11173 Alpha occ. eigenvalues -- -1.10308 -1.02331 -1.01631 -0.79745 -0.73763 Alpha occ. eigenvalues -- -0.70328 -0.58896 -0.56149 -0.52140 -0.50381 Alpha occ. eigenvalues -- -0.49793 -0.47553 -0.47293 -0.46705 -0.43621 Alpha occ. eigenvalues -- -0.42700 -0.41258 -0.38456 -0.37653 -0.36420 Alpha occ. eigenvalues -- -0.35824 -0.31120 -0.30221 -0.28223 -0.27480 Alpha virt. eigenvalues -- 0.00370 0.00726 0.09960 0.11345 0.11948 Alpha virt. eigenvalues -- 0.12348 0.13337 0.15161 0.15743 0.15831 Alpha virt. eigenvalues -- 0.17226 0.17817 0.23030 0.24248 0.28553 Alpha virt. eigenvalues -- 0.32000 0.34705 0.38017 0.49762 0.50609 Alpha virt. eigenvalues -- 0.51183 0.53504 0.54226 0.55382 0.56826 Alpha virt. eigenvalues -- 0.57643 0.60062 0.62923 0.64052 0.67783 Alpha virt. eigenvalues -- 0.70189 0.72873 0.74669 0.77737 0.82522 Alpha virt. eigenvalues -- 0.83277 0.83793 0.84833 0.85138 0.85974 Alpha virt. eigenvalues -- 0.89476 0.90428 0.92638 0.92809 0.93900 Alpha virt. eigenvalues -- 0.96057 0.97882 0.98903 1.01942 1.06937 Alpha virt. eigenvalues -- 1.09645 1.10857 1.11914 1.15972 1.22244 Alpha virt. eigenvalues -- 1.27179 1.31198 1.37289 1.38596 1.39651 Alpha virt. eigenvalues -- 1.47029 1.50513 1.52273 1.56981 1.58775 Alpha virt. eigenvalues -- 1.64323 1.65816 1.66445 1.73260 1.74496 Alpha virt. eigenvalues -- 1.78718 1.81983 1.85477 1.87524 1.89438 Alpha virt. eigenvalues -- 1.92153 1.94423 1.96127 2.00631 2.02234 Alpha virt. eigenvalues -- 2.03374 2.03819 2.09030 2.10260 2.12747 Alpha virt. eigenvalues -- 2.15089 2.18765 2.27547 2.29330 2.29764 Alpha virt. eigenvalues -- 2.32580 2.35843 2.40027 2.44189 2.46928 Alpha virt. eigenvalues -- 2.56547 2.62164 2.67010 2.68769 2.73980 Alpha virt. eigenvalues -- 2.77102 2.92529 2.94814 2.97527 3.02974 Alpha virt. eigenvalues -- 3.11779 3.16404 3.94602 3.99666 4.05919 Alpha virt. eigenvalues -- 4.17229 4.21346 4.27040 4.27547 4.39972 Alpha virt. eigenvalues -- 4.57263 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20151 -19.19454 -19.14481 -19.13802 -10.32768 1 1 C 1S -0.00001 0.00003 -0.00001 0.00001 0.00090 2 2S 0.00001 0.00021 -0.00003 0.00009 -0.00007 3 2PX -0.00005 0.00004 -0.00001 0.00000 0.00014 4 2PY 0.00002 -0.00008 -0.00004 -0.00004 0.00021 5 2PZ 0.00001 0.00003 -0.00001 -0.00002 -0.00013 6 3S 0.00133 -0.00040 -0.00020 -0.00112 0.00334 7 3PX 0.00042 -0.00009 0.00133 -0.00019 -0.00260 8 3PY -0.00028 0.00010 0.00012 0.00101 -0.00140 9 3PZ -0.00001 -0.00035 0.00055 0.00046 0.00063 10 4XX -0.00003 -0.00005 0.00001 0.00000 -0.00036 11 4YY -0.00004 0.00000 0.00001 0.00002 -0.00023 12 4ZZ -0.00004 0.00003 -0.00002 0.00001 -0.00017 13 4XY -0.00004 0.00003 -0.00002 0.00001 -0.00013 14 4XZ 0.00002 -0.00003 0.00002 0.00002 0.00007 15 4YZ 0.00002 -0.00004 -0.00003 0.00000 0.00012 16 2 H 1S 0.00003 0.00006 0.00005 0.00010 -0.00015 17 2S -0.00021 -0.00021 0.00013 0.00018 0.00023 18 3 H 1S 0.00002 0.00004 -0.00003 -0.00002 -0.00015 19 2S 0.00008 -0.00020 -0.00007 -0.00040 0.00042 20 4 C 1S 0.00001 0.00000 -0.00002 0.00000 0.99294 21 2S 0.00038 -0.00006 0.00038 -0.00001 0.04831 22 2PX -0.00031 0.00003 -0.00003 0.00001 -0.00074 23 2PY 0.00006 -0.00002 0.00006 -0.00001 -0.00029 24 2PZ -0.00016 -0.00005 -0.00009 -0.00002 0.00010 25 3S -0.00202 0.00008 -0.00301 0.00020 -0.00697 26 3PX 0.00177 -0.00024 -0.00040 -0.00009 -0.00267 27 3PY -0.00085 0.00048 0.00276 0.00023 -0.00322 28 3PZ 0.00164 -0.00041 -0.00333 -0.00049 0.00269 29 4XX -0.00001 0.00011 -0.00008 0.00000 -0.00877 30 4YY 0.00003 0.00001 -0.00044 -0.00002 -0.00900 31 4ZZ 0.00007 0.00002 -0.00061 0.00002 -0.00869 32 4XY -0.00004 -0.00002 0.00009 0.00001 -0.00010 33 4XZ 0.00006 0.00001 -0.00011 -0.00001 0.00041 34 4YZ -0.00008 0.00003 0.00051 -0.00001 -0.00074 35 5 O 1S -0.00004 -0.00003 0.99268 -0.00010 -0.00010 36 2S 0.00021 -0.00014 0.02545 -0.00008 0.00062 37 2PX 0.00004 0.00000 -0.00019 0.00000 -0.00008 38 2PY 0.00001 -0.00001 0.00075 -0.00003 -0.00002 39 2PZ 0.00001 0.00001 -0.00092 -0.00002 -0.00002 40 3S -0.00125 0.00079 0.01547 0.00050 -0.00418 41 3PX -0.00026 0.00005 -0.00030 0.00000 0.00107 42 3PY -0.00031 0.00013 0.00129 0.00015 -0.00118 43 3PZ 0.00023 -0.00020 -0.00157 -0.00001 0.00176 44 4XX 0.00008 -0.00006 -0.00831 -0.00006 0.00036 45 4YY 0.00007 -0.00008 -0.00809 -0.00004 0.00034 46 4ZZ 0.00005 -0.00006 -0.00797 -0.00006 0.00016 47 4XY 0.00001 0.00001 -0.00006 0.00002 0.00011 48 4XZ -0.00003 -0.00001 0.00008 0.00001 -0.00020 49 4YZ 0.00007 -0.00002 -0.00037 0.00000 0.00033 50 6 O 1S 0.99266 0.00009 0.00009 0.00001 0.00000 51 2S 0.02563 0.00009 0.00004 0.00005 0.00049 52 2PX 0.00006 0.00001 0.00005 0.00000 -0.00010 53 2PY -0.00057 0.00002 0.00004 0.00001 -0.00006 54 2PZ 0.00069 0.00000 -0.00004 0.00001 0.00004 55 3S 0.01404 -0.00050 -0.00043 -0.00034 -0.00173 56 3PX 0.00079 -0.00025 -0.00044 -0.00010 -0.00086 57 3PY -0.00008 -0.00010 -0.00040 -0.00004 0.00095 58 3PZ 0.00034 -0.00006 0.00033 -0.00004 -0.00138 59 4XX -0.00836 0.00002 0.00008 0.00002 -0.00036 60 4YY -0.00837 0.00007 -0.00001 0.00002 0.00035 61 4ZZ -0.00836 0.00004 -0.00003 0.00004 0.00013 62 4XY -0.00006 0.00000 0.00005 0.00000 0.00010 63 4XZ 0.00005 -0.00002 -0.00002 0.00000 -0.00045 64 4YZ 0.00005 -0.00001 0.00000 -0.00001 0.00028 65 7 C 1S 0.00004 0.00001 0.00003 -0.00002 -0.00050 66 2S 0.00018 0.00033 0.00007 0.00039 -0.00034 67 2PX -0.00006 0.00009 -0.00007 -0.00004 0.00014 68 2PY 0.00000 -0.00029 -0.00003 -0.00006 0.00001 69 2PZ 0.00000 -0.00015 0.00003 -0.00007 0.00002 70 3S -0.00127 -0.00141 -0.00156 -0.00297 0.00207 71 3PX 0.00091 -0.00041 0.00046 -0.00242 -0.00088 72 3PY -0.00008 0.00188 -0.00029 -0.00234 0.00029 73 3PZ 0.00012 0.00122 -0.00002 -0.00282 -0.00028 74 4XX 0.00001 0.00002 0.00006 -0.00034 -0.00004 75 4YY 0.00007 0.00008 0.00003 -0.00031 -0.00008 76 4ZZ 0.00007 0.00005 0.00006 -0.00046 -0.00012 77 4XY -0.00001 0.00003 0.00005 -0.00031 -0.00003 78 4XZ -0.00001 0.00003 -0.00005 -0.00038 0.00002 79 4YZ -0.00002 0.00011 -0.00003 -0.00035 0.00000 80 8 O 1S -0.00001 -0.00005 0.00006 0.99269 0.00002 81 2S -0.00002 0.00019 -0.00010 0.02548 0.00011 82 2PX 0.00002 -0.00004 0.00001 -0.00064 -0.00004 83 2PY 0.00000 0.00005 0.00001 -0.00064 -0.00001 84 2PZ 0.00000 0.00001 0.00000 -0.00078 -0.00001 85 3S 0.00005 -0.00110 0.00062 0.01536 -0.00053 86 3PX -0.00019 0.00046 -0.00019 -0.00107 0.00029 87 3PY 0.00003 -0.00008 -0.00010 -0.00107 0.00002 88 3PZ 0.00002 0.00016 -0.00009 -0.00133 0.00010 89 4XX 0.00002 0.00007 -0.00005 -0.00812 0.00004 90 4YY -0.00002 0.00007 -0.00007 -0.00813 0.00010 91 4ZZ -0.00002 0.00008 -0.00007 -0.00804 0.00008 92 4XY 0.00001 -0.00002 0.00003 0.00020 -0.00001 93 4XZ 0.00002 -0.00005 0.00001 0.00027 -0.00001 94 4YZ -0.00001 -0.00006 0.00000 0.00026 0.00000 95 9 O 1S -0.00006 0.99267 0.00000 0.00010 0.00000 96 2S 0.00001 0.02570 -0.00006 0.00008 0.00005 97 2PX -0.00001 0.00052 0.00002 -0.00008 0.00003 98 2PY 0.00000 0.00042 0.00000 0.00002 0.00003 99 2PZ 0.00000 0.00060 0.00000 -0.00003 -0.00002 100 3S 0.00003 0.01364 0.00027 -0.00066 -0.00032 101 3PX -0.00004 -0.00020 -0.00014 0.00068 0.00006 102 3PY 0.00000 0.00057 0.00009 -0.00021 -0.00020 103 3PZ 0.00000 0.00030 0.00006 0.00023 0.00003 104 4XX 0.00002 -0.00838 -0.00002 0.00009 -0.00003 105 4YY 0.00001 -0.00829 -0.00003 0.00003 0.00000 106 4ZZ 0.00003 -0.00831 -0.00003 0.00000 0.00000 107 4XY -0.00002 0.00004 -0.00001 -0.00006 0.00003 108 4XZ -0.00001 -0.00005 -0.00003 0.00001 -0.00001 109 4YZ -0.00002 0.00001 0.00001 -0.00002 0.00002 110 10 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 111 2S 0.00016 0.00000 0.00004 -0.00001 -0.00011 112 2PX 0.00027 -0.00001 -0.00001 0.00000 0.00012 113 2PY 0.00024 -0.00001 -0.00007 0.00000 0.00008 114 2PZ -0.00019 0.00001 0.00008 -0.00001 -0.00006 115 3S -0.00161 -0.00006 -0.00025 0.00002 0.00048 116 3PX -0.00051 0.00002 -0.00020 0.00003 0.00042 117 3PY -0.00051 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0.00205 144 4XZ 0.00000 0.00000 0.00000 0.00115 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 146 15 H 1S -0.00087 0.00726 0.00000 0.00000 0.00061 147 2S -0.00198 0.00611 0.00000 -0.00001 0.00014 148 16 H 1S 0.00384 -0.00032 0.00025 0.00017 0.00333 149 2S 0.00368 -0.00072 0.00007 0.00003 0.00066 150 17 H 1S 0.00043 -0.00097 0.00428 0.00048 0.00022 151 2S 0.00002 -0.00265 0.00090 0.00009 0.00003 146 147 148 149 150 146 15 H 1S 0.21418 147 2S 0.10007 0.12909 148 16 H 1S -0.00046 -0.00644 0.21609 149 2S -0.00681 -0.01689 0.10222 0.12625 150 17 H 1S -0.00048 -0.00722 -0.00047 -0.00696 0.21463 151 2S -0.00750 -0.02147 -0.00673 -0.01764 0.10254 151 151 2S 0.13570 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68217 3 2PX 0.69074 4 2PY 0.72873 5 2PZ 0.73458 6 3S 0.63783 7 3PX 0.25447 8 3PY 0.34590 9 3PZ 0.34801 10 4XX -0.00276 11 4YY 0.00457 12 4ZZ 0.00716 13 4XY 0.00690 14 4XZ 0.00536 15 4YZ 0.00365 16 2 H 1S 0.51925 17 2S 0.28240 18 3 H 1S 0.51853 19 2S 0.27240 20 4 C 1S 1.99201 21 2S 0.73169 22 2PX 0.66388 23 2PY 0.62464 24 2PZ 0.64079 25 3S 0.26915 26 3PX 0.09254 27 3PY 0.16175 28 3PZ 0.11755 29 4XX 0.00210 30 4YY -0.00567 31 4ZZ 0.00152 32 4XY 0.02614 33 4XZ 0.03634 34 4YZ 0.01637 35 5 O 1S 1.99249 36 2S 0.90406 37 2PX 1.09296 38 2PY 0.89310 39 2PZ 0.88994 40 3S 1.04798 41 3PX 0.66014 42 3PY 0.50797 43 3PZ 0.47925 44 4XX -0.01376 45 4YY -0.00560 46 4ZZ -0.00303 47 4XY 0.00339 48 4XZ 0.00445 49 4YZ 0.00828 50 6 O 1S 1.99228 51 2S 0.90031 52 2PX 0.84157 53 2PY 1.03723 54 2PZ 1.04201 55 3S 0.98649 56 3PX 0.38491 57 3PY 0.62783 58 3PZ 0.62307 59 4XX 0.01320 60 4YY -0.00953 61 4ZZ -0.01005 62 4XY 0.00691 63 4XZ 0.00888 64 4YZ 0.00388 65 7 C 1S 1.99208 66 2S 0.73083 67 2PX 0.70797 68 2PY 0.62200 69 2PZ 0.60402 70 3S 0.28216 71 3PX 0.11046 72 3PY 0.09421 73 3PZ 0.15522 74 4XX 0.00615 75 4YY 0.00818 76 4ZZ -0.00567 77 4XY 0.02292 78 4XZ 0.02019 79 4YZ 0.02546 80 8 O 1S 1.99250 81 2S 0.90517 82 2PX 1.01275 83 2PY 0.98663 84 2PZ 0.87669 85 3S 1.03624 86 3PX 0.56954 87 3PY 0.58614 88 3PZ 0.50240 89 4XX -0.00957 90 4YY -0.00862 91 4ZZ -0.00404 92 4XY 0.00563 93 4XZ 0.00586 94 4YZ 0.00568 95 9 O 1S 1.99231 96 2S 0.90083 97 2PX 0.92956 98 2PY 0.94638 99 2PZ 1.04541 100 3S 0.97871 101 3PX 0.50411 102 3PY 0.49173 103 3PZ 0.63582 104 4XX 0.00429 105 4YY 0.00347 106 4ZZ -0.01033 107 4XY 0.00492 108 4XZ 0.00523 109 4YZ 0.00644 110 10 C 1S 1.99179 111 2S 0.69174 112 2PX 0.62012 113 2PY 0.70887 114 2PZ 0.74240 115 3S 0.58280 116 3PX 0.22729 117 3PY 0.29077 118 3PZ 0.31539 119 4XX 0.00390 120 4YY 0.00881 121 4ZZ 0.00799 122 4XY 0.01156 123 4XZ 0.01290 124 4YZ 0.00470 125 11 H 1S 0.53186 126 2S 0.29987 127 12 H 1S 0.52866 128 2S 0.29639 129 13 H 1S 0.52864 130 2S 0.29676 131 14 C 1S 1.99179 132 2S 0.69184 133 2PX 0.59176 134 2PY 0.73042 135 2PZ 0.74979 136 3S 0.58139 137 3PX 0.18822 138 3PY 0.31664 139 3PZ 0.32794 140 4XX 0.00613 141 4YY 0.00457 142 4ZZ 0.00867 143 4XY 0.01457 144 4XZ 0.00818 145 4YZ 0.00789 146 15 H 1S 0.52821 147 2S 0.29305 148 16 H 1S 0.53227 149 2S 0.30235 150 17 H 1S 0.52911 151 2S 0.30042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447372 0.334607 0.343057 0.326018 -0.086799 -0.094457 2 H 0.334607 0.519210 -0.020725 -0.017808 0.001837 0.002092 3 H 0.343057 -0.020725 0.500599 -0.016294 0.000334 0.000480 4 C 0.326018 -0.017808 -0.016294 4.290727 0.571539 0.262585 5 O -0.086799 0.001837 0.000334 0.571539 8.025168 -0.077799 6 O -0.094457 0.002092 0.000480 0.262585 -0.077799 8.241964 7 C 0.315802 -0.023027 -0.023138 -0.023287 0.014255 0.001687 8 O -0.063276 0.001502 0.003795 -0.001607 -0.000701 -0.000015 9 O -0.098094 0.004359 0.003118 0.004203 -0.001439 -0.000015 10 C 0.007685 -0.000100 -0.000118 -0.019780 0.003155 0.206796 11 H -0.000084 -0.000032 -0.000006 0.004893 0.000691 -0.032480 12 H 0.000032 -0.000013 -0.000010 -0.005097 0.005674 -0.030853 13 H 0.000136 0.000007 0.000020 -0.005101 0.005625 -0.031003 14 C 0.007538 -0.000221 -0.000198 -0.000137 -0.000033 0.000002 15 H 0.000200 0.000017 0.000003 -0.000065 0.000119 0.000000 16 H -0.000135 -0.000029 0.000002 -0.000014 0.000000 0.000000 17 H -0.000086 -0.000023 0.000017 0.000022 0.000000 0.000000 7 8 9 10 11 12 1 C 0.315802 -0.063276 -0.098094 0.007685 -0.000084 0.000032 2 H -0.023027 0.001502 0.004359 -0.000100 -0.000032 -0.000013 3 H -0.023138 0.003795 0.003118 -0.000118 -0.000006 -0.000010 4 C -0.023287 -0.001607 0.004203 -0.019780 0.004893 -0.005097 5 O 0.014255 -0.000701 -0.001439 0.003155 0.000691 0.005674 6 O 0.001687 -0.000015 -0.000015 0.206796 -0.032480 -0.030853 7 C 4.331733 0.559363 0.248449 -0.000165 -0.000001 0.000049 8 O 0.559363 8.028655 -0.081531 0.000001 0.000000 0.000000 9 O 0.248449 -0.081531 8.244585 0.000003 0.000000 -0.000002 10 C -0.000165 0.000001 0.000003 4.896955 0.378239 0.374243 11 H -0.000001 0.000000 0.000000 0.378239 0.542453 -0.030989 12 H 0.000049 0.000000 -0.000002 0.374243 -0.030989 0.548597 13 H 0.000002 0.000000 0.000000 0.374111 -0.030950 -0.036577 14 C -0.020889 0.004804 0.210353 0.000000 0.000000 0.000000 15 H -0.004049 0.005219 -0.031395 0.000000 0.000000 0.000000 16 H 0.005331 0.000763 -0.032707 0.000000 0.000000 0.000000 17 H -0.005939 0.006035 -0.031004 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000136 0.007538 0.000200 -0.000135 -0.000086 2 H 0.000007 -0.000221 0.000017 -0.000029 -0.000023 3 H 0.000020 -0.000198 0.000003 0.000002 0.000017 4 C -0.005101 -0.000137 -0.000065 -0.000014 0.000022 5 O 0.005625 -0.000033 0.000119 0.000000 0.000000 6 O -0.031003 0.000002 0.000000 0.000000 0.000000 7 C 0.000002 -0.020889 -0.004049 0.005331 -0.005939 8 O 0.000000 0.004804 0.005219 0.000763 0.006035 9 O 0.000000 0.210353 -0.031395 -0.032707 -0.031004 10 C 0.374111 0.000000 0.000000 0.000000 0.000000 11 H -0.030950 0.000000 0.000000 0.000000 0.000000 12 H -0.036577 0.000000 0.000000 0.000000 0.000000 13 H 0.549131 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.892910 0.375076 0.377038 0.373569 15 H 0.000000 0.375076 0.543405 -0.030608 -0.036667 16 H 0.000000 0.377038 -0.030608 0.546779 -0.031800 17 H 0.000000 0.373569 -0.036667 -0.031800 0.555404 Mulliken atomic charges: 1 1 C -0.439517 2 H 0.198347 3 H 0.209064 4 C 0.629202 5 O -0.461625 6 O -0.448985 7 C 0.623824 8 O -0.463004 9 O -0.438883 10 C -0.221023 11 H 0.168267 12 H 0.174947 13 H 0.174600 14 C -0.219812 15 H 0.178745 16 H 0.165381 17 H 0.170473 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032106 2 H 0.000000 3 H 0.000000 4 C 0.629202 5 O -0.461625 6 O -0.448985 7 C 0.623824 8 O -0.463004 9 O -0.438883 10 C 0.296791 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.294786 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.135554 2 H 0.031551 3 H 0.024631 4 C 1.137051 5 O -0.672582 6 O -0.858299 7 C 1.099728 8 O -0.670919 9 O -0.823395 10 C 0.478576 11 H -0.007764 12 H -0.019258 13 H -0.019070 14 C 0.482139 15 H -0.015591 16 H -0.007724 17 H -0.023521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079371 2 H 0.000000 3 H 0.000000 4 C 1.137051 5 O -0.672582 6 O -0.858299 7 C 1.099728 8 O -0.670919 9 O -0.823395 10 C 0.432484 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.435303 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1524.3724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3825 Y= -0.7021 Z= -2.1054 Tot= 2.6147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6654 YY= -51.7759 ZZ= -54.5467 XY= -4.4509 XZ= -2.6078 YZ= -0.8405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3306 YY= -2.7799 ZZ= -5.5508 XY= -4.4509 XZ= -2.6078 YZ= -0.8405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3988 YYY= -3.3399 ZZZ= -0.9671 XYY= -0.9434 XXY= -24.2638 XXZ= -3.1761 XZZ= -0.2163 YZZ= 0.5593 YYZ= -3.7519 XYZ= -7.2353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.4988 YYYY= -245.4401 ZZZZ= -149.6173 XXXY= -17.3132 XXXZ= -18.0101 YYYX= -10.0772 YYYZ= 1.3447 ZZZX= 1.9423 ZZZY= -0.2802 XXYY= -285.5696 XXZZ= -277.2491 YYZZ= -69.5730 XXYZ= -3.2871 YYXZ= -5.9526 ZZXY= -4.9232 N-N= 4.613634619634D+02 E-N=-2.084591020214D+03 KE= 4.918894925028D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20151 29.02464 2 (A)--O -19.19454 29.02497 3 (A)--O -19.14481 29.02654 4 (A)--O -19.13802 29.02683 5 (A)--O -10.32768 15.88688 6 (A)--O -10.31961 15.88720 7 (A)--O -10.24690 15.88409 8 (A)--O -10.24015 15.88410 9 (A)--O -10.21660 15.88284 10 (A)--O -1.11173 2.46691 11 (A)--O -1.10308 2.49929 12 (A)--O -1.02331 2.81312 13 (A)--O -1.01631 2.81297 14 (A)--O -0.79745 1.56597 15 (A)--O -0.73763 1.67524 16 (A)--O -0.70328 1.62101 17 (A)--O -0.58896 1.86074 18 (A)--O -0.56149 1.88627 19 (A)--O -0.52140 1.48295 20 (A)--O -0.50381 1.55270 21 (A)--O -0.49793 1.39928 22 (A)--O -0.47553 1.68504 23 (A)--O -0.47293 1.90772 24 (A)--O -0.46705 1.91584 25 (A)--O -0.43621 1.46782 26 (A)--O -0.42700 1.47093 27 (A)--O -0.41258 1.51880 28 (A)--O -0.38456 1.59533 29 (A)--O -0.37653 1.61576 30 (A)--O -0.36420 2.09959 31 (A)--O -0.35824 2.15262 32 (A)--O -0.31120 2.24364 33 (A)--O -0.30221 2.28205 34 (A)--O -0.28223 2.39804 35 (A)--O -0.27480 2.42705 36 (A)--V 0.00370 2.11481 37 (A)--V 0.00726 2.14541 38 (A)--V 0.09960 1.30919 39 (A)--V 0.11345 1.20076 40 (A)--V 0.11948 1.29672 41 (A)--V 0.12348 1.97621 42 (A)--V 0.13337 1.44658 43 (A)--V 0.15161 1.03209 44 (A)--V 0.15743 1.16815 45 (A)--V 0.15831 1.06570 46 (A)--V 0.17226 1.06530 47 (A)--V 0.17817 1.23049 48 (A)--V 0.23030 2.08947 49 (A)--V 0.24248 2.42248 50 (A)--V 0.28553 2.58240 51 (A)--V 0.32000 2.37152 52 (A)--V 0.34705 1.85692 53 (A)--V 0.38017 2.12556 54 (A)--V 0.49762 2.20450 55 (A)--V 0.50609 2.31201 56 (A)--V 0.51183 1.90303 57 (A)--V 0.53504 1.83209 58 (A)--V 0.54226 2.32200 59 (A)--V 0.55382 2.01704 60 (A)--V 0.56826 2.10140 61 (A)--V 0.57643 2.06443 62 (A)--V 0.60062 2.13101 63 (A)--V 0.62923 2.67173 64 (A)--V 0.64052 2.91242 65 (A)--V 0.67783 2.98461 66 (A)--V 0.70189 2.27266 67 (A)--V 0.72873 2.61890 68 (A)--V 0.74669 2.38640 69 (A)--V 0.77737 2.38357 70 (A)--V 0.82522 2.63273 71 (A)--V 0.83277 2.78891 72 (A)--V 0.83793 2.65222 73 (A)--V 0.84833 2.56687 74 (A)--V 0.85138 2.51014 75 (A)--V 0.85974 2.53203 76 (A)--V 0.89476 2.47983 77 (A)--V 0.90428 2.59818 78 (A)--V 0.92638 2.62517 79 (A)--V 0.92809 2.75789 80 (A)--V 0.93900 2.59719 81 (A)--V 0.96057 2.69717 82 (A)--V 0.97882 3.17663 83 (A)--V 0.98903 3.07766 84 (A)--V 1.01942 3.00605 85 (A)--V 1.06937 3.10128 86 (A)--V 1.09645 3.08528 87 (A)--V 1.10857 2.90826 88 (A)--V 1.11914 2.99740 89 (A)--V 1.15972 2.66446 90 (A)--V 1.22244 2.76757 91 (A)--V 1.27179 2.86475 92 (A)--V 1.31198 2.89983 93 (A)--V 1.37289 2.60884 94 (A)--V 1.38596 2.59453 95 (A)--V 1.39651 2.75429 96 (A)--V 1.47029 2.94296 97 (A)--V 1.50513 2.66110 98 (A)--V 1.52273 2.81063 99 (A)--V 1.56981 3.00183 100 (A)--V 1.58775 2.87524 101 (A)--V 1.64323 2.91944 102 (A)--V 1.65816 2.90903 103 (A)--V 1.66445 2.94480 104 (A)--V 1.73260 3.00926 105 (A)--V 1.74496 3.14294 106 (A)--V 1.78718 2.95493 107 (A)--V 1.81983 3.29457 108 (A)--V 1.85477 3.13079 109 (A)--V 1.87524 3.11523 110 (A)--V 1.89438 3.34468 111 (A)--V 1.92153 3.13399 112 (A)--V 1.94423 3.30398 113 (A)--V 1.96127 3.43006 114 (A)--V 2.00631 3.86797 115 (A)--V 2.02234 3.84583 116 (A)--V 2.03374 3.46704 117 (A)--V 2.03819 3.43382 118 (A)--V 2.09030 3.42238 119 (A)--V 2.10260 3.43941 120 (A)--V 2.12747 3.69439 121 (A)--V 2.15089 3.66674 122 (A)--V 2.18765 3.58059 123 (A)--V 2.27547 3.78442 124 (A)--V 2.29330 3.66626 125 (A)--V 2.29764 3.68583 126 (A)--V 2.32580 3.68461 127 (A)--V 2.35843 3.87577 128 (A)--V 2.40027 3.93263 129 (A)--V 2.44189 3.76393 130 (A)--V 2.46928 3.87347 131 (A)--V 2.56547 4.26619 132 (A)--V 2.62164 4.29940 133 (A)--V 2.67010 4.09616 134 (A)--V 2.68769 4.15796 135 (A)--V 2.73980 4.67532 136 (A)--V 2.77102 4.93765 137 (A)--V 2.92529 4.80289 138 (A)--V 2.94814 4.82397 139 (A)--V 2.97527 5.09540 140 (A)--V 3.02974 5.11652 141 (A)--V 3.11779 4.91226 142 (A)--V 3.16404 4.91797 143 (A)--V 3.94602 10.40843 144 (A)--V 3.99666 10.84847 145 (A)--V 4.05919 10.28114 146 (A)--V 4.17229 10.68201 147 (A)--V 4.21346 10.88874 148 (A)--V 4.27040 10.50764 149 (A)--V 4.27547 10.76557 150 (A)--V 4.39972 10.66967 151 (A)--V 4.57263 10.50953 Total kinetic energy from orbitals= 4.918894925028D+02 Exact polarizability: 77.286 -1.244 57.658 3.516 -0.089 52.334 Approx polarizability: 88.072 -0.234 86.057 10.786 -0.015 85.337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001549 0.000002998 -0.000000614 2 1 0.000000128 0.000002709 -0.000004591 3 1 0.000002746 -0.000002676 -0.000005270 4 6 0.000002948 -0.000004358 -0.000000556 5 8 -0.000003400 0.000002351 0.000001286 6 8 0.000001160 0.000004557 0.000001259 7 6 0.000000651 -0.000001963 -0.000007577 8 8 0.000001686 -0.000004204 0.000000957 9 8 0.000001725 -0.000001826 0.000004633 10 6 -0.000003698 0.000000436 -0.000000409 11 1 -0.000000670 0.000005567 -0.000000557 12 1 -0.000002280 0.000004740 0.000003018 13 1 -0.000000686 0.000001743 0.000001440 14 6 -0.000001283 -0.000002663 0.000000775 15 1 -0.000000319 -0.000003772 0.000002944 16 1 -0.000001354 -0.000000686 0.000002762 17 1 0.000001097 -0.000002953 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007577 RMS 0.000002817 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000003( 18) -0.000001( 35) 2 H 0.000000( 2) 0.000003( 19) -0.000005( 36) 3 H 0.000003( 3) -0.000003( 20) -0.000005( 37) 4 C 0.000003( 4) -0.000004( 21) -0.000001( 38) 5 O -0.000003( 5) 0.000002( 22) 0.000001( 39) 6 O 0.000001( 6) 0.000005( 23) 0.000001( 40) 7 C 0.000001( 7) -0.000002( 24) -0.000008( 41) 8 O 0.000002( 8) -0.000004( 25) 0.000001( 42) 9 O 0.000002( 9) -0.000002( 26) 0.000005( 43) 10 C -0.000004( 10) 0.000000( 27) 0.000000( 44) 11 H -0.000001( 11) 0.000006( 28) -0.000001( 45) 12 H -0.000002( 12) 0.000005( 29) 0.000003( 46) 13 H -0.000001( 13) 0.000002( 30) 0.000001( 47) 14 C -0.000001( 14) -0.000003( 31) 0.000001( 48) 15 H 0.000000( 15) -0.000004( 32) 0.000003( 49) 16 H -0.000001( 16) -0.000001( 33) 0.000003( 50) 17 H 0.000001( 17) -0.000003( 34) 0.000001( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000007577 RMS 0.000002817 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.3634619634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 461.3634619634 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) = -496.257258982 A.U. after 10 cycles Convg = 0.5534D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 151 NOA= 35 NOB= 35 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 62.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20006 -19.19552 -19.14264 -19.14108 -10.32419 Alpha occ. eigenvalues -- -10.32371 -10.24901 -10.23699 -10.21641 -1.11076 Alpha occ. eigenvalues -- -1.10399 -1.02133 -1.01881 -0.79733 -0.73729 Alpha occ. eigenvalues -- -0.70292 -0.58804 -0.56257 -0.51937 -0.50559 Alpha occ. eigenvalues -- -0.49578 -0.47872 -0.47372 -0.46523 -0.43501 Alpha occ. eigenvalues -- -0.42342 -0.41607 -0.38686 -0.37361 -0.36477 Alpha occ. eigenvalues -- -0.35771 -0.30996 -0.30330 -0.27968 -0.27828 Alpha virt. eigenvalues -- 0.00291 0.00782 0.09934 0.10972 0.11995 Alpha virt. eigenvalues -- 0.12965 0.13385 0.14851 0.15768 0.16407 Alpha virt. eigenvalues -- 0.16605 0.18363 0.23002 0.24186 0.28770 Alpha virt. eigenvalues -- 0.31986 0.34366 0.38194 0.49493 0.50837 Alpha virt. eigenvalues -- 0.51517 0.52931 0.54500 0.55534 0.57054 Alpha virt. eigenvalues -- 0.57566 0.60099 0.63140 0.63710 0.67752 Alpha virt. eigenvalues -- 0.70236 0.72742 0.74728 0.77808 0.82641 Alpha virt. eigenvalues -- 0.82965 0.84130 0.84394 0.85294 0.86350 Alpha virt. eigenvalues -- 0.89362 0.90559 0.92382 0.92983 0.94190 Alpha virt. eigenvalues -- 0.95833 0.97683 0.99306 1.01887 1.06922 Alpha virt. eigenvalues -- 1.09416 1.10639 1.12174 1.16030 1.21860 Alpha virt. eigenvalues -- 1.27364 1.31467 1.37607 1.38211 1.39704 Alpha virt. eigenvalues -- 1.46709 1.51019 1.51975 1.57196 1.59084 Alpha virt. eigenvalues -- 1.64454 1.65427 1.66251 1.73218 1.74674 Alpha virt. eigenvalues -- 1.78624 1.81696 1.85442 1.87450 1.89371 Alpha virt. eigenvalues -- 1.92229 1.94369 1.96385 2.01251 2.01706 Alpha virt. eigenvalues -- 2.03145 2.03868 2.09439 2.10011 2.13128 Alpha virt. eigenvalues -- 2.14902 2.18671 2.27840 2.29095 2.29706 Alpha virt. eigenvalues -- 2.32788 2.35737 2.39989 2.44474 2.46773 Alpha virt. eigenvalues -- 2.56368 2.62413 2.67223 2.68460 2.74151 Alpha virt. eigenvalues -- 2.76962 2.92550 2.94689 2.97239 3.03212 Alpha virt. eigenvalues -- 3.11568 3.16560 3.94621 3.99635 4.05832 Alpha virt. eigenvalues -- 4.17006 4.21587 4.26650 4.28137 4.39861 Alpha virt. eigenvalues -- 4.57279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447989 0.334508 0.343761 0.322925 -0.087556 -0.094774 2 H 0.334508 0.519029 -0.020792 -0.017031 0.001832 0.002098 3 H 0.343761 -0.020792 0.499009 -0.015825 0.000332 0.000470 4 C 0.322925 -0.017031 -0.015825 4.286854 0.571781 0.267197 5 O -0.087556 0.001832 0.000332 0.571781 8.027100 -0.077777 6 O -0.094774 0.002098 0.000470 0.267197 -0.077777 8.237129 7 C 0.317125 -0.023377 -0.023621 -0.022958 0.014760 0.001733 8 O -0.063063 0.001536 0.003549 -0.001622 -0.000725 -0.000015 9 O -0.097144 0.004162 0.003108 0.004054 -0.001439 -0.000014 10 C 0.007520 -0.000095 -0.000108 -0.020137 0.002683 0.205321 11 H -0.000089 -0.000032 -0.000006 0.004819 0.000671 -0.031881 12 H 0.000033 -0.000011 -0.000010 -0.005223 0.005558 -0.030724 13 H 0.000132 0.000007 0.000022 -0.005208 0.005484 -0.030705 14 C 0.007620 -0.000230 -0.000203 -0.000142 -0.000036 0.000002 15 H 0.000184 0.000016 0.000003 -0.000061 0.000123 0.000000 16 H -0.000127 -0.000029 0.000002 -0.000014 0.000000 0.000000 17 H -0.000086 -0.000024 0.000017 0.000022 0.000000 0.000000 7 8 9 10 11 12 1 C 0.317125 -0.063063 -0.097144 0.007520 -0.000089 0.000033 2 H -0.023377 0.001536 0.004162 -0.000095 -0.000032 -0.000011 3 H -0.023621 0.003549 0.003108 -0.000108 -0.000006 -0.000010 4 C -0.022958 -0.001622 0.004054 -0.020137 0.004819 -0.005223 5 O 0.014760 -0.000725 -0.001439 0.002683 0.000671 0.005558 6 O 0.001733 -0.000015 -0.000014 0.205321 -0.031881 -0.030724 7 C 4.335896 0.557623 0.246283 -0.000161 -0.000001 0.000050 8 O 0.557623 8.034166 -0.081432 0.000001 0.000000 0.000000 9 O 0.246283 -0.081432 8.242653 0.000002 0.000000 -0.000002 10 C -0.000161 0.000001 0.000002 4.900566 0.379505 0.374050 11 H -0.000001 0.000000 0.000000 0.379505 0.530737 -0.030345 12 H 0.000050 0.000000 -0.000002 0.374050 -0.030345 0.547691 13 H 0.000002 0.000000 0.000000 0.374669 -0.029964 -0.036313 14 C -0.020624 0.005070 0.211974 0.000000 0.000000 0.000000 15 H -0.004059 0.005334 -0.031409 0.000000 0.000000 0.000000 16 H 0.005377 0.000774 -0.032916 0.000000 0.000000 0.000000 17 H -0.006023 0.006248 -0.031429 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000132 0.007620 0.000184 -0.000127 -0.000086 2 H 0.000007 -0.000230 0.000016 -0.000029 -0.000024 3 H 0.000022 -0.000203 0.000003 0.000002 0.000017 4 C -0.005208 -0.000142 -0.000061 -0.000014 0.000022 5 O 0.005484 -0.000036 0.000123 0.000000 0.000000 6 O -0.030705 0.000002 0.000000 0.000000 0.000000 7 C 0.000002 -0.020624 -0.004059 0.005377 -0.006023 8 O 0.000000 0.005070 0.005334 0.000774 0.006248 9 O 0.000000 0.211974 -0.031409 -0.032916 -0.031429 10 C 0.374669 0.000000 0.000000 0.000000 0.000000 11 H -0.029964 0.000000 0.000000 0.000000 0.000000 12 H -0.036313 0.000000 0.000000 0.000000 0.000000 13 H 0.544043 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.889755 0.375077 0.376951 0.371712 15 H 0.000000 0.375077 0.545268 -0.030707 -0.037534 16 H 0.000000 0.376951 -0.030707 0.550458 -0.032709 17 H 0.000000 0.371712 -0.037534 -0.032709 0.566993 Mulliken atomic charges: 1 1 C -0.438960 2 H 0.198432 3 H 0.210292 4 C 0.630569 5 O -0.462790 6 O -0.448061 7 C 0.621976 8 O -0.467446 9 O -0.436450 10 C -0.223816 11 H 0.176586 12 H 0.175246 13 H 0.177831 14 C -0.216927 15 H 0.177766 16 H 0.162941 17 H 0.162813 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030236 2 H 0.000000 3 H 0.000000 4 C 0.630569 5 O -0.462790 6 O -0.448061 7 C 0.621976 8 O -0.467446 9 O -0.436450 10 C 0.305847 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.286592 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.137553 2 H 0.032109 3 H 0.025139 4 C 1.137689 5 O -0.674254 6 O -0.858829 7 C 1.102243 8 O -0.676641 9 O -0.819655 10 C 0.478703 11 H 0.000217 12 H -0.018333 13 H -0.015634 14 C 0.482758 15 H -0.016921 16 H -0.010476 17 H -0.030561 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.080305 2 H 0.000000 3 H 0.000000 4 C 1.137689 5 O -0.674254 6 O -0.858829 7 C 1.102243 8 O -0.676641 9 O -0.819655 10 C 0.444953 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.424799 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1524.2885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7538 Y= -0.6961 Z= -2.1222 Tot= 2.8398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5115 YY= -51.8188 ZZ= -54.5449 XY= -4.3926 XZ= -2.5602 YZ= -0.8604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4469 YY= -2.8604 ZZ= -5.5865 XY= -4.3926 XZ= -2.5602 YZ= -0.8604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.4884 YYY= -3.2742 ZZZ= -0.9958 XYY= -1.4178 XXY= -24.1918 XXZ= -3.2487 XZZ= -0.5730 YZZ= 0.5692 YYZ= -3.7504 XYZ= -7.2694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1267.9587 YYYY= -245.6375 ZZZZ= -149.5957 XXXY= -15.1233 XXXZ= -16.8250 YYYX= -9.7736 YYYZ= 1.2516 ZZZX= 1.9578 ZZZY= -0.3158 XXYY= -286.0867 XXZZ= -276.9384 YYZZ= -69.6382 XXYZ= -3.5730 YYXZ= -5.8972 ZZXY= -4.8680 N-N= 4.613634619634D+02 E-N=-2.084596137305D+03 KE= 4.918889344781D+02 Exact polarizability: 77.322 -1.255 57.641 3.513 -0.102 52.305 Approx polarizability: 88.163 -0.292 85.963 10.820 -0.099 85.281 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670509 0.000254364 -0.000062097 2 1 -0.000055175 -0.000031753 0.000022317 3 1 -0.000009722 -0.000058829 -0.000018768 4 6 -0.003539266 -0.000168742 -0.000861812 5 8 0.001464699 -0.000128469 0.000400573 6 8 0.003114567 0.000347452 0.000435910 7 6 -0.002484496 0.001042984 -0.000237745 8 8 0.001404701 -0.000199080 0.000277507 9 8 0.001851794 -0.001097178 -0.000008681 10 6 -0.001434491 -0.000497988 0.000317366 11 1 0.000150932 -0.000050437 0.000154474 12 1 0.000032630 0.000096734 -0.000095395 13 1 0.000009328 0.000085819 -0.000170761 14 6 -0.001336904 0.000390562 -0.000187077 15 1 0.000019813 -0.000033290 0.000066748 16 1 -0.000038933 -0.000122492 -0.000024334 17 1 0.000180015 0.000170342 -0.000008225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539266 RMS 0.000936921 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.3634619634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 461.3634619634 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) = -496.255203218 A.U. after 10 cycles Convg = 0.5797D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 151 NOA= 35 NOB= 35 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 62.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20755 -19.18905 -19.14856 -19.13342 -10.33118 Alpha occ. eigenvalues -- -10.31552 -10.25682 -10.23130 -10.21680 -1.11655 Alpha occ. eigenvalues -- -1.09841 -1.02774 -1.01135 -0.79814 -0.73994 Alpha occ. eigenvalues -- -0.70143 -0.59201 -0.55866 -0.52369 -0.50398 Alpha occ. eigenvalues -- -0.50079 -0.47351 -0.47293 -0.46589 -0.43735 Alpha occ. eigenvalues -- -0.43117 -0.40795 -0.38400 -0.37842 -0.36790 Alpha occ. eigenvalues -- -0.35226 -0.31667 -0.29688 -0.28562 -0.27037 Alpha virt. eigenvalues -- 0.00054 0.01056 0.09384 0.10876 0.11889 Alpha virt. eigenvalues -- 0.12759 0.13495 0.14034 0.15340 0.16712 Alpha virt. eigenvalues -- 0.17319 0.18323 0.23044 0.24308 0.28338 Alpha virt. eigenvalues -- 0.32037 0.35047 0.37852 0.49136 0.50620 Alpha virt. eigenvalues -- 0.51287 0.53837 0.54127 0.55158 0.56584 Alpha virt. eigenvalues -- 0.57888 0.60117 0.62669 0.64461 0.67767 Alpha virt. eigenvalues -- 0.70184 0.72824 0.74828 0.77631 0.82091 Alpha virt. eigenvalues -- 0.82974 0.83514 0.84916 0.85481 0.86260 Alpha virt. eigenvalues -- 0.89521 0.90237 0.92146 0.92899 0.94054 Alpha virt. eigenvalues -- 0.96419 0.98033 0.98603 1.02042 1.06885 Alpha virt. eigenvalues -- 1.09746 1.11198 1.11707 1.15947 1.22633 Alpha virt. eigenvalues -- 1.26997 1.30948 1.36900 1.38843 1.39794 Alpha virt. eigenvalues -- 1.47317 1.49911 1.52673 1.56737 1.58502 Alpha virt. eigenvalues -- 1.64112 1.66254 1.66654 1.73309 1.74328 Alpha virt. eigenvalues -- 1.78791 1.82264 1.85517 1.87590 1.89528 Alpha virt. eigenvalues -- 1.92040 1.94514 1.95857 1.99911 2.02597 Alpha virt. eigenvalues -- 2.03536 2.04104 2.08307 2.10662 2.12510 Alpha virt. eigenvalues -- 2.15260 2.18891 2.26953 2.29582 2.29782 Alpha virt. eigenvalues -- 2.32664 2.35968 2.40079 2.43903 2.47108 Alpha virt. eigenvalues -- 2.56665 2.61949 2.66805 2.69059 2.73793 Alpha virt. eigenvalues -- 2.77299 2.92355 2.95082 2.97780 3.02776 Alpha virt. eigenvalues -- 3.11948 3.16301 3.94480 3.99777 4.06003 Alpha virt. eigenvalues -- 4.17329 4.21189 4.26673 4.27757 4.40091 Alpha virt. eigenvalues -- 4.57254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447451 0.334673 0.342312 0.328838 -0.086054 -0.094110 2 H 0.334673 0.519406 -0.020660 -0.018593 0.001842 0.002087 3 H 0.342312 -0.020660 0.502208 -0.016764 0.000335 0.000488 4 C 0.328838 -0.018593 -0.016764 4.295102 0.571234 0.257849 5 O -0.086054 0.001842 0.000335 0.571234 8.023277 -0.077826 6 O -0.094110 0.002087 0.000488 0.257849 -0.077826 8.246950 7 C 0.314121 -0.022663 -0.022639 -0.023613 0.013755 0.001640 8 O -0.063480 0.001467 0.004041 -0.001595 -0.000678 -0.000014 9 O -0.099029 0.004558 0.003128 0.004353 -0.001440 -0.000015 10 C 0.007850 -0.000105 -0.000128 -0.019404 0.003631 0.208105 11 H -0.000080 -0.000033 -0.000006 0.004968 0.000712 -0.033086 12 H 0.000031 -0.000014 -0.000009 -0.004967 0.005794 -0.030986 13 H 0.000140 0.000007 0.000018 -0.004986 0.005771 -0.031307 14 C 0.007453 -0.000212 -0.000193 -0.000132 -0.000030 0.000002 15 H 0.000215 0.000017 0.000003 -0.000070 0.000116 0.000000 16 H -0.000143 -0.000029 0.000002 -0.000013 0.000000 0.000000 17 H -0.000086 -0.000023 0.000017 0.000022 0.000000 0.000000 7 8 9 10 11 12 1 C 0.314121 -0.063480 -0.099029 0.007850 -0.000080 0.000031 2 H -0.022663 0.001467 0.004558 -0.000105 -0.000033 -0.000014 3 H -0.022639 0.004041 0.003128 -0.000128 -0.000006 -0.000009 4 C -0.023613 -0.001595 0.004353 -0.019404 0.004968 -0.004967 5 O 0.013755 -0.000678 -0.001440 0.003631 0.000712 0.005794 6 O 0.001640 -0.000014 -0.000015 0.208105 -0.033086 -0.030986 7 C 4.328129 0.560962 0.250543 -0.000168 -0.000001 0.000049 8 O 0.560962 8.023236 -0.081633 0.000001 0.000000 0.000000 9 O 0.250543 -0.081633 8.246623 0.000003 0.000000 -0.000002 10 C -0.000168 0.000001 0.000003 4.893775 0.376783 0.374420 11 H -0.000001 0.000000 0.000000 0.376783 0.554459 -0.031640 12 H 0.000049 0.000000 -0.000002 0.374420 -0.031640 0.549508 13 H 0.000002 0.000000 0.000000 0.373504 -0.031951 -0.036852 14 C -0.021146 0.004535 0.208606 0.000000 0.000000 0.000000 15 H -0.004036 0.005106 -0.031381 0.000000 0.000000 0.000000 16 H 0.005285 0.000752 -0.032500 0.000000 0.000000 0.000000 17 H -0.005853 0.005828 -0.030582 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000140 0.007453 0.000215 -0.000143 -0.000086 2 H 0.000007 -0.000212 0.000017 -0.000029 -0.000023 3 H 0.000018 -0.000193 0.000003 0.000002 0.000017 4 C -0.004986 -0.000132 -0.000070 -0.000013 0.000022 5 O 0.005771 -0.000030 0.000116 0.000000 0.000000 6 O -0.031307 0.000002 0.000000 0.000000 0.000000 7 C 0.000002 -0.021146 -0.004036 0.005285 -0.005853 8 O 0.000000 0.004535 0.005106 0.000752 0.005828 9 O 0.000000 0.208606 -0.031381 -0.032500 -0.030582 10 C 0.373504 0.000000 0.000000 0.000000 0.000000 11 H -0.031951 0.000000 0.000000 0.000000 0.000000 12 H -0.036852 0.000000 0.000000 0.000000 0.000000 13 H 0.554284 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.896428 0.375063 0.377108 0.375244 15 H 0.000000 0.375063 0.541556 -0.030510 -0.035814 16 H 0.000000 0.377108 -0.030510 0.543130 -0.030904 17 H 0.000000 0.375244 -0.035814 -0.030904 0.544080 Mulliken atomic charges: 1 1 C -0.440103 2 H 0.198275 3 H 0.207846 4 C 0.627772 5 O -0.460437 6 O -0.449777 7 C 0.625634 8 O -0.458527 9 O -0.441233 10 C -0.218268 11 H 0.159875 12 H 0.174667 13 H 0.171370 14 C -0.222723 15 H 0.179736 16 H 0.167822 17 H 0.178071 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033983 2 H 0.000000 3 H 0.000000 4 C 0.627772 5 O -0.460437 6 O -0.449777 7 C 0.625634 8 O -0.458527 9 O -0.441233 10 C 0.287645 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.302906 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.133917 2 H 0.031050 3 H 0.024215 4 C 1.136313 5 O -0.670850 6 O -0.857356 7 C 1.097059 8 O -0.665141 9 O -0.826797 10 C 0.478183 11 H -0.015797 12 H -0.020147 13 H -0.022481 14 C 0.481452 15 H -0.014259 16 H -0.004974 17 H -0.016551 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.078652 2 H 0.000000 3 H 0.000000 4 C 1.136313 5 O -0.670850 6 O -0.857356 7 C 1.097059 8 O -0.665141 9 O -0.826797 10 C 0.419757 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.445668 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1524.4612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0113 Y= -0.7081 Z= -2.0885 Tot= 2.4261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8252 YY= -51.7331 ZZ= -54.5491 XY= -4.5093 XZ= -2.6552 YZ= -0.8204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2106 YY= -2.6973 ZZ= -5.5133 XY= -4.5093 XZ= -2.6552 YZ= -0.8204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3043 YYY= -3.4052 ZZZ= -0.9382 XYY= -0.4690 XXY= -24.3347 XXZ= -3.1000 XZZ= 0.1414 YZZ= 0.5494 YYZ= -3.7530 XYZ= -7.2007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.2282 YYYY= -245.2446 ZZZZ= -149.6409 XXXY= -19.5031 XXXZ= -19.2013 YYYX= -10.3797 YYYZ= 1.4383 ZZZX= 1.9268 ZZZY= -0.2446 XXYY= -285.0588 XXZZ= -277.5702 YYZZ= -69.5084 XXYZ= -3.0002 YYXZ= -6.0071 ZZXY= -4.9784 N-N= 4.613634619634D+02 E-N=-2.084585458978D+03 KE= 4.918901661504D+02 Exact polarizability: 77.296 -1.231 57.679 3.519 -0.077 52.367 Approx polarizability: 88.042 -0.174 86.163 10.756 0.069 85.401 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672266 -0.000244941 0.000049529 2 1 0.000051907 0.000019900 -0.000032012 3 1 0.000005299 0.000062691 0.000010102 4 6 0.003537695 0.000170017 0.000861086 5 8 -0.001455587 0.000115666 -0.000385458 6 8 -0.003116115 -0.000340676 -0.000445188 7 6 0.002479310 -0.001043409 0.000223566 8 8 -0.001387907 0.000210699 -0.000271459 9 8 -0.001869963 0.001102017 0.000006882 10 6 0.001432093 0.000479837 -0.000303428 11 1 -0.000180132 0.000045204 -0.000159188 12 1 -0.000028478 -0.000105736 0.000104696 13 1 -0.000015404 -0.000085244 0.000181859 14 6 0.001343093 -0.000398837 0.000191793 15 1 -0.000015282 0.000044555 -0.000061220 16 1 0.000046570 0.000123747 0.000024692 17 1 -0.000154833 -0.000155487 0.000003749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537695 RMS 0.000936443 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.3634619634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 461.3634619634 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) = -496.256718031 A.U. after 10 cycles Convg = 0.5186D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 151 NOA= 35 NOB= 35 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 62.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20139 -19.19405 -19.14446 -19.13941 -10.32767 Alpha occ. eigenvalues -- -10.32080 -10.24551 -10.23741 -10.21870 -1.11156 Alpha occ. eigenvalues -- -1.10310 -1.02296 -1.01715 -0.79844 -0.73653 Alpha occ. eigenvalues -- -0.70234 -0.58831 -0.56075 -0.52174 -0.50445 Alpha occ. eigenvalues -- -0.49798 -0.47504 -0.47206 -0.46697 -0.43687 Alpha occ. eigenvalues -- -0.42642 -0.41151 -0.38442 -0.37684 -0.36395 Alpha occ. eigenvalues -- -0.35726 -0.31070 -0.30200 -0.28192 -0.27629 Alpha virt. eigenvalues -- 0.00327 0.00618 0.09908 0.11533 0.12117 Alpha virt. eigenvalues -- 0.12422 0.13301 0.15218 0.15835 0.16234 Alpha virt. eigenvalues -- 0.17424 0.17856 0.22902 0.24195 0.28531 Alpha virt. eigenvalues -- 0.31933 0.34547 0.37991 0.49875 0.50737 Alpha virt. eigenvalues -- 0.51234 0.53662 0.54184 0.55402 0.56855 Alpha virt. eigenvalues -- 0.57711 0.60029 0.62918 0.64060 0.67674 Alpha virt. eigenvalues -- 0.70108 0.72946 0.74716 0.77609 0.82367 Alpha virt. eigenvalues -- 0.83352 0.83943 0.85068 0.85306 0.86054 Alpha virt. eigenvalues -- 0.89373 0.90359 0.92630 0.92947 0.94036 Alpha virt. eigenvalues -- 0.96186 0.97810 0.98887 1.01963 1.06956 Alpha virt. eigenvalues -- 1.09572 1.10875 1.11908 1.16019 1.22268 Alpha virt. eigenvalues -- 1.27228 1.31148 1.37283 1.38599 1.39648 Alpha virt. eigenvalues -- 1.47038 1.50549 1.52330 1.56912 1.58798 Alpha virt. eigenvalues -- 1.64336 1.65806 1.66442 1.73245 1.74492 Alpha virt. eigenvalues -- 1.78642 1.81874 1.85405 1.87447 1.89343 Alpha virt. eigenvalues -- 1.92135 1.94383 1.96110 2.00708 2.02368 Alpha virt. eigenvalues -- 2.03383 2.03834 2.09107 2.10409 2.12772 Alpha virt. eigenvalues -- 2.15089 2.18736 2.27644 2.29446 2.29894 Alpha virt. eigenvalues -- 2.32683 2.35833 2.39936 2.44155 2.46881 Alpha virt. eigenvalues -- 2.56585 2.62150 2.67044 2.68686 2.73950 Alpha virt. eigenvalues -- 2.77066 2.92539 2.94786 2.97450 3.02977 Alpha virt. eigenvalues -- 3.11732 3.16366 3.94604 3.99690 4.05812 Alpha virt. eigenvalues -- 4.17304 4.21354 4.27126 4.27624 4.39944 Alpha virt. eigenvalues -- 4.57120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452550 0.334193 0.341199 0.323708 -0.086845 -0.095068 2 H 0.334193 0.519925 -0.021534 -0.017541 0.001793 0.002191 3 H 0.341199 -0.021534 0.512397 -0.016473 0.000339 0.000544 4 C 0.323708 -0.017541 -0.016473 4.291299 0.572877 0.261879 5 O -0.086845 0.001793 0.000339 0.572877 8.019377 -0.077846 6 O -0.095068 0.002191 0.000544 0.261879 -0.077846 8.246835 7 C 0.315538 -0.022476 -0.023347 -0.023163 0.014337 0.001673 8 O -0.063731 0.001516 0.003906 -0.001657 -0.000709 -0.000015 9 O -0.098029 0.004339 0.003191 0.004140 -0.001450 -0.000013 10 C 0.007644 -0.000096 -0.000119 -0.019856 0.003132 0.205858 11 H -0.000090 -0.000033 -0.000006 0.004890 0.000690 -0.032605 12 H 0.000032 -0.000012 -0.000010 -0.004910 0.005527 -0.030456 13 H 0.000148 0.000007 0.000021 -0.005043 0.005576 -0.031215 14 C 0.007448 -0.000213 -0.000200 -0.000137 -0.000031 0.000002 15 H 0.000193 0.000017 0.000003 -0.000065 0.000119 0.000000 16 H -0.000135 -0.000028 0.000002 -0.000014 0.000000 0.000000 17 H -0.000090 -0.000023 0.000017 0.000022 0.000000 0.000000 7 8 9 10 11 12 1 C 0.315538 -0.063731 -0.098029 0.007644 -0.000090 0.000032 2 H -0.022476 0.001516 0.004339 -0.000096 -0.000033 -0.000012 3 H -0.023347 0.003906 0.003191 -0.000119 -0.000006 -0.000010 4 C -0.023163 -0.001657 0.004140 -0.019856 0.004890 -0.004910 5 O 0.014337 -0.000709 -0.001450 0.003132 0.000690 0.005527 6 O 0.001673 -0.000015 -0.000013 0.205858 -0.032605 -0.030456 7 C 4.329532 0.558434 0.251717 -0.000162 -0.000001 0.000049 8 O 0.558434 8.035491 -0.081651 0.000001 0.000000 0.000000 9 O 0.251717 -0.081651 8.238995 0.000002 0.000000 -0.000002 10 C -0.000162 0.000001 0.000002 4.898700 0.377576 0.376186 11 H -0.000001 0.000000 0.000000 0.377576 0.545204 -0.030306 12 H 0.000049 0.000000 -0.000002 0.376186 -0.030306 0.536206 13 H 0.000002 0.000000 0.000000 0.373538 -0.031519 -0.035847 14 C -0.021052 0.004467 0.209594 0.000000 0.000000 0.000000 15 H -0.004157 0.005152 -0.031110 0.000000 0.000000 0.000000 16 H 0.005264 0.000748 -0.032144 0.000000 0.000000 0.000000 17 H -0.006171 0.006034 -0.031107 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000148 0.007448 0.000193 -0.000135 -0.000090 2 H 0.000007 -0.000213 0.000017 -0.000028 -0.000023 3 H 0.000021 -0.000200 0.000003 0.000002 0.000017 4 C -0.005043 -0.000137 -0.000065 -0.000014 0.000022 5 O 0.005576 -0.000031 0.000119 0.000000 0.000000 6 O -0.031215 0.000002 0.000000 0.000000 0.000000 7 C 0.000002 -0.021052 -0.004157 0.005264 -0.006171 8 O 0.000000 0.004467 0.005152 0.000748 0.006034 9 O 0.000000 0.209594 -0.031110 -0.032144 -0.031107 10 C 0.373538 0.000000 0.000000 0.000000 0.000000 11 H -0.031519 0.000000 0.000000 0.000000 0.000000 12 H -0.035847 0.000000 0.000000 0.000000 0.000000 13 H 0.551547 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.894881 0.375615 0.378533 0.372262 15 H 0.000000 0.375615 0.539330 -0.029580 -0.036929 16 H 0.000000 0.378533 -0.029580 0.535539 -0.031601 17 H 0.000000 0.372262 -0.036929 -0.031601 0.561661 Mulliken atomic charges: 1 1 C -0.438668 2 H 0.197976 3 H 0.200069 4 C 0.630043 5 O -0.456885 6 O -0.451764 7 C 0.623984 8 O -0.467987 9 O -0.436473 10 C -0.222405 11 H 0.166200 12 H 0.183542 13 H 0.172785 14 C -0.221168 15 H 0.181412 16 H 0.173415 17 H 0.165924 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040623 2 H 0.000000 3 H 0.000000 4 C 0.630043 5 O -0.456885 6 O -0.451764 7 C 0.623984 8 O -0.467987 9 O -0.436473 10 C 0.300122 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.299583 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.133248 2 H 0.030361 3 H 0.017177 4 C 1.134839 5 O -0.666899 6 O -0.861528 7 C 1.099943 8 O -0.677116 9 O -0.821686 10 C 0.478246 11 H -0.009266 12 H -0.012095 13 H -0.020398 14 C 0.482130 15 H -0.013007 16 H -0.000617 17 H -0.026837 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.085709 2 H 0.000000 3 H 0.000000 4 C 1.134839 5 O -0.666899 6 O -0.861528 7 C 1.099943 8 O -0.677116 9 O -0.821686 10 C 0.436488 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.441669 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1524.2725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3765 Y= -0.9790 Z= -2.1049 Tot= 2.6989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5751 YY= -51.7408 ZZ= -54.5377 XY= -4.5265 XZ= -2.6718 YZ= -0.8284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3761 YY= -2.7896 ZZ= -5.5865 XY= -4.5265 XZ= -2.6718 YZ= -0.8284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2224 YYY= -4.4784 ZZZ= -0.9466 XYY= -0.8453 XXY= -25.8550 XXZ= -3.2580 XZZ= -0.1610 YZZ= 0.3321 YYZ= -3.8024 XYZ= -7.1974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.2000 YYYY= -245.3042 ZZZZ= -149.6042 XXXY= -17.7924 XXXZ= -18.3042 YYYX= -10.7354 YYYZ= 1.5322 ZZZX= 1.8437 ZZZY= -0.2608 XXYY= -283.6176 XXZZ= -277.1691 YYZZ= -69.5116 XXYZ= -3.0985 YYXZ= -6.3020 ZZXY= -5.0993 N-N= 4.613634619634D+02 E-N=-2.084601361789D+03 KE= 4.918896775576D+02 Exact polarizability: 77.278 -1.263 57.634 3.503 -0.104 52.330 Approx polarizability: 88.039 -0.292 86.095 10.753 -0.036 85.364 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136117 0.000144040 -0.000158452 2 1 0.000019501 -0.000177122 -0.000002161 3 1 -0.000013271 0.000020260 0.000066554 4 6 -0.000417549 -0.001269383 0.000734729 5 8 0.000177954 0.001051707 -0.000494353 6 8 0.000309011 0.000811374 -0.000235654 7 6 0.000252828 -0.002453405 -0.001304470 8 8 0.000341005 0.001340900 0.000679463 9 8 -0.000859345 0.001943080 0.000542900 10 6 -0.000259236 -0.000696461 0.000083679 11 1 -0.000010430 -0.000101642 -0.000061785 12 1 -0.000090977 0.000168320 0.000031189 13 1 0.000044791 -0.000052948 0.000057973 14 6 0.000511635 -0.000833233 0.000126449 15 1 -0.000077629 -0.000079332 -0.000131717 16 1 -0.000045293 0.000116299 0.000164147 17 1 -0.000019111 0.000067545 -0.000098493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453405 RMS 0.000645737 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.3634619634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 461.3634619634 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) = -496.255674059 A.U. after 10 cycles Convg = 0.4538D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 151 NOA= 35 NOB= 35 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 62.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20165 -19.19506 -19.14518 -19.13665 -10.32770 Alpha occ. eigenvalues -- -10.31843 -10.24830 -10.24290 -10.21450 -1.11192 Alpha occ. eigenvalues -- -1.10308 -1.02367 -1.01545 -0.79652 -0.73878 Alpha occ. eigenvalues -- -0.70421 -0.58963 -0.56226 -0.52109 -0.50326 Alpha occ. eigenvalues -- -0.49795 -0.47628 -0.47373 -0.46703 -0.43565 Alpha occ. eigenvalues -- -0.42751 -0.41361 -0.38471 -0.37617 -0.36443 Alpha occ. eigenvalues -- -0.35915 -0.31170 -0.30239 -0.28255 -0.27330 Alpha virt. eigenvalues -- 0.00405 0.00838 0.09955 0.11122 0.11732 Alpha virt. eigenvalues -- 0.12303 0.13396 0.15084 0.15379 0.15695 Alpha virt. eigenvalues -- 0.17031 0.17868 0.23161 0.24301 0.28574 Alpha virt. eigenvalues -- 0.32067 0.34863 0.38042 0.49635 0.50467 Alpha virt. eigenvalues -- 0.51143 0.53329 0.54265 0.55367 0.56788 Alpha virt. eigenvalues -- 0.57587 0.60099 0.62931 0.64043 0.67890 Alpha virt. eigenvalues -- 0.70271 0.72799 0.74625 0.77860 0.82610 Alpha virt. eigenvalues -- 0.83205 0.83666 0.84612 0.84964 0.85897 Alpha virt. eigenvalues -- 0.89566 0.90504 0.92538 0.92783 0.93767 Alpha virt. eigenvalues -- 0.95950 0.97951 0.98922 1.01921 1.06914 Alpha virt. eigenvalues -- 1.09717 1.10842 1.11924 1.15926 1.22221 Alpha virt. eigenvalues -- 1.27130 1.31248 1.37292 1.38592 1.39654 Alpha virt. eigenvalues -- 1.47018 1.50478 1.52216 1.57049 1.58752 Alpha virt. eigenvalues -- 1.64309 1.65823 1.66449 1.73271 1.74504 Alpha virt. eigenvalues -- 1.78791 1.82091 1.85549 1.87599 1.89534 Alpha virt. eigenvalues -- 1.92170 1.94464 1.96143 2.00553 2.02088 Alpha virt. eigenvalues -- 2.03373 2.03803 2.08951 2.10107 2.12723 Alpha virt. eigenvalues -- 2.15089 2.18793 2.27448 2.29211 2.29633 Alpha virt. eigenvalues -- 2.32479 2.35855 2.40117 2.44223 2.46974 Alpha virt. eigenvalues -- 2.56507 2.62176 2.66975 2.68852 2.74009 Alpha virt. eigenvalues -- 2.77137 2.92511 2.94839 2.97612 3.02972 Alpha virt. eigenvalues -- 3.11826 3.16443 3.94597 3.99640 4.06025 Alpha virt. eigenvalues -- 4.17151 4.21334 4.26951 4.27477 4.40000 Alpha virt. eigenvalues -- 4.57406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442518 0.335025 0.344705 0.328211 -0.086742 -0.093857 2 H 0.335025 0.518491 -0.019927 -0.018071 0.001881 0.001993 3 H 0.344705 -0.019927 0.489092 -0.016113 0.000330 0.000421 4 C 0.328211 -0.018071 -0.016113 4.290387 0.570119 0.263265 5 O -0.086742 0.001881 0.000330 0.570119 8.031008 -0.077749 6 O -0.093857 0.001993 0.000421 0.263265 -0.077749 8.237131 7 C 0.316009 -0.023581 -0.022922 -0.023405 0.014170 0.001701 8 O -0.062828 0.001488 0.003684 -0.001559 -0.000694 -0.000015 9 O -0.098150 0.004380 0.003046 0.004265 -0.001428 -0.000016 10 C 0.007725 -0.000104 -0.000118 -0.019702 0.003174 0.207711 11 H -0.000078 -0.000032 -0.000006 0.004896 0.000691 -0.032356 12 H 0.000032 -0.000013 -0.000010 -0.005290 0.005824 -0.031250 13 H 0.000124 0.000007 0.000019 -0.005158 0.005673 -0.030793 14 C 0.007630 -0.000229 -0.000196 -0.000137 -0.000035 0.000002 15 H 0.000206 0.000017 0.000003 -0.000066 0.000120 0.000000 16 H -0.000135 -0.000029 0.000002 -0.000014 0.000000 0.000000 17 H -0.000082 -0.000024 0.000016 0.000022 0.000000 0.000000 7 8 9 10 11 12 1 C 0.316009 -0.062828 -0.098150 0.007725 -0.000078 0.000032 2 H -0.023581 0.001488 0.004380 -0.000104 -0.000032 -0.000013 3 H -0.022922 0.003684 0.003046 -0.000118 -0.000006 -0.000010 4 C -0.023405 -0.001559 0.004265 -0.019702 0.004896 -0.005290 5 O 0.014170 -0.000694 -0.001428 0.003174 0.000691 0.005824 6 O 0.001701 -0.000015 -0.000016 0.207711 -0.032356 -0.031250 7 C 4.334135 0.560218 0.245125 -0.000168 -0.000001 0.000050 8 O 0.560218 8.021874 -0.081411 0.000001 0.000000 0.000000 9 O 0.245125 -0.081411 8.250211 0.000003 0.000000 -0.000002 10 C -0.000168 0.000001 0.000003 4.895417 0.378901 0.372092 11 H -0.000001 0.000000 0.000000 0.378901 0.539703 -0.031676 12 H 0.000050 0.000000 -0.000002 0.372092 -0.031676 0.561273 13 H 0.000002 0.000000 0.000000 0.374685 -0.030386 -0.037312 14 C -0.020718 0.005147 0.211073 0.000000 0.000000 0.000000 15 H -0.003935 0.005287 -0.031684 0.000000 0.000000 0.000000 16 H 0.005398 0.000777 -0.033275 0.000000 0.000000 0.000000 17 H -0.005708 0.006036 -0.030901 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000124 0.007630 0.000206 -0.000135 -0.000082 2 H 0.000007 -0.000229 0.000017 -0.000029 -0.000024 3 H 0.000019 -0.000196 0.000003 0.000002 0.000016 4 C -0.005158 -0.000137 -0.000066 -0.000014 0.000022 5 O 0.005673 -0.000035 0.000120 0.000000 0.000000 6 O -0.030793 0.000002 0.000000 0.000000 0.000000 7 C 0.000002 -0.020718 -0.003935 0.005398 -0.005708 8 O 0.000000 0.005147 0.005287 0.000777 0.006036 9 O 0.000000 0.211073 -0.031684 -0.033275 -0.030901 10 C 0.374685 0.000000 0.000000 0.000000 0.000000 11 H -0.030386 0.000000 0.000000 0.000000 0.000000 12 H -0.037312 0.000000 0.000000 0.000000 0.000000 13 H 0.546711 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.891181 0.374519 0.375377 0.374820 15 H 0.000000 0.374519 0.547507 -0.031651 -0.036406 16 H 0.000000 0.375377 -0.031651 0.558261 -0.031996 17 H 0.000000 0.374820 -0.036406 -0.031996 0.549196 Mulliken atomic charges: 1 1 C -0.440312 2 H 0.198729 3 H 0.217974 4 C 0.628349 5 O -0.466343 6 O -0.446189 7 C 0.623630 8 O -0.458006 9 O -0.441236 10 C -0.219616 11 H 0.170344 12 H 0.166283 13 H 0.176429 14 C -0.218433 15 H 0.176084 16 H 0.157286 17 H 0.175026 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023609 2 H 0.000000 3 H 0.000000 4 C 0.628349 5 O -0.466343 6 O -0.446189 7 C 0.623630 8 O -0.458006 9 O -0.441236 10 C 0.293440 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.289963 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.137954 2 H 0.032763 3 H 0.032087 4 C 1.139267 5 O -0.678212 6 O -0.855060 7 C 1.099250 8 O -0.664662 9 O -0.824833 10 C 0.478902 11 H -0.006226 12 H -0.026491 13 H -0.017717 14 C 0.482156 15 H -0.018180 16 H -0.014894 17 H -0.020197 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073103 2 H 0.000000 3 H 0.000000 4 C 1.139267 5 O -0.678212 6 O -0.855060 7 C 1.099250 8 O -0.664662 9 O -0.824833 10 C 0.428467 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.428885 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1524.4753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3885 Y= -0.4251 Z= -2.1058 Tot= 2.5579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7564 YY= -51.8140 ZZ= -54.5560 XY= -4.3756 XZ= -2.5435 YZ= -0.8529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2858 YY= -2.7719 ZZ= -5.5138 XY= -4.3756 XZ= -2.5435 YZ= -0.8529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.5775 YYY= -2.2000 ZZZ= -0.9872 XYY= -1.0411 XXY= -22.6667 XXZ= -3.0927 XZZ= -0.2723 YZZ= 0.7870 YYZ= -3.7001 XYZ= -7.2740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.8166 YYYY= -245.6045 ZZZZ= -149.6313 XXXY= -16.8349 XXXZ= -17.7111 YYYX= -9.4161 YYYZ= 1.1547 ZZZX= 2.0415 ZZZY= -0.3006 XXYY= -287.5435 XXZZ= -277.3320 YYZZ= -69.6374 XXYZ= -3.4797 YYXZ= -5.6001 ZZXY= -4.7458 N-N= 4.613634619634D+02 E-N=-2.084580178264D+03 KE= 4.918892726218D+02 Exact polarizability: 77.302 -1.226 57.686 3.528 -0.074 52.339 Approx polarizability: 88.111 -0.179 86.032 10.817 0.007 85.311 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137475 -0.000167912 0.000152337 2 1 -0.000022779 0.000171897 -0.000005094 3 1 0.000005611 0.000010203 -0.000075132 4 6 0.000413271 0.001283408 -0.000739567 5 8 -0.000171961 -0.001070743 0.000503706 6 8 -0.000315119 -0.000810787 0.000239884 7 6 -0.000257915 0.002452185 0.001288617 8 8 -0.000334886 -0.001313773 -0.000674728 9 8 0.000854614 -0.001943268 -0.000543378 10 6 0.000263311 0.000708657 -0.000082045 11 1 0.000008464 0.000093576 0.000064273 12 1 0.000092978 -0.000201829 -0.000021623 13 1 -0.000042945 0.000052563 -0.000051457 14 6 -0.000507133 0.000842654 -0.000119644 15 1 0.000080523 0.000082458 0.000136554 16 1 0.000051432 -0.000136877 -0.000166643 17 1 0.000020008 -0.000052412 0.000093939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002452185 RMS 0.000645855 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.3634619634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 461.3634619634 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) = -496.257751824 A.U. after 10 cycles Convg = 0.3104D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 151 NOA= 35 NOB= 35 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 62.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20139 -19.19397 -19.14562 -19.13834 -10.32813 Alpha occ. eigenvalues -- -10.31963 -10.24710 -10.23975 -10.21550 -1.11187 Alpha occ. eigenvalues -- -1.10282 -1.02389 -1.01641 -0.79683 -0.73738 Alpha occ. eigenvalues -- -0.70289 -0.58891 -0.56124 -0.52119 -0.50328 Alpha occ. eigenvalues -- -0.49782 -0.47547 -0.47328 -0.46711 -0.43600 Alpha occ. eigenvalues -- -0.42709 -0.41216 -0.38468 -0.37664 -0.36406 Alpha occ. eigenvalues -- -0.35770 -0.31151 -0.30212 -0.28306 -0.27518 Alpha virt. eigenvalues -- 0.00340 0.00744 0.10003 0.11332 0.11968 Alpha virt. eigenvalues -- 0.12354 0.13549 0.15211 0.15774 0.15958 Alpha virt. eigenvalues -- 0.17142 0.17852 0.23115 0.24264 0.28553 Alpha virt. eigenvalues -- 0.32017 0.34716 0.38000 0.49779 0.50645 Alpha virt. eigenvalues -- 0.51187 0.53578 0.54317 0.55423 0.56830 Alpha virt. eigenvalues -- 0.57681 0.60128 0.62914 0.64053 0.67769 Alpha virt. eigenvalues -- 0.70243 0.72832 0.74713 0.77709 0.82588 Alpha virt. eigenvalues -- 0.83308 0.83761 0.84846 0.85098 0.85899 Alpha virt. eigenvalues -- 0.89440 0.90421 0.92576 0.92769 0.93913 Alpha virt. eigenvalues -- 0.96173 0.97934 0.98971 1.01908 1.06916 Alpha virt. eigenvalues -- 1.09617 1.10883 1.11861 1.15982 1.22264 Alpha virt. eigenvalues -- 1.27112 1.31268 1.37289 1.38622 1.39653 Alpha virt. eigenvalues -- 1.47077 1.50526 1.52311 1.57012 1.58773 Alpha virt. eigenvalues -- 1.64301 1.65824 1.66429 1.73260 1.74483 Alpha virt. eigenvalues -- 1.78666 1.81966 1.85432 1.87507 1.89399 Alpha virt. eigenvalues -- 1.92105 1.94444 1.96109 2.00610 2.02268 Alpha virt. eigenvalues -- 2.03387 2.03832 2.09028 2.10297 2.12761 Alpha virt. eigenvalues -- 2.15140 2.18823 2.27543 2.29366 2.29773 Alpha virt. eigenvalues -- 2.32596 2.35873 2.40063 2.44195 2.46946 Alpha virt. eigenvalues -- 2.56571 2.62167 2.66979 2.68767 2.73986 Alpha virt. eigenvalues -- 2.77132 2.92459 2.94737 2.97506 3.02960 Alpha virt. eigenvalues -- 3.11775 3.16397 3.94572 3.99709 4.05912 Alpha virt. eigenvalues -- 4.17221 4.21294 4.27074 4.27566 4.39967 Alpha virt. eigenvalues -- 4.57320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442705 0.336567 0.343066 0.327656 -0.086897 -0.093770 2 H 0.336567 0.507414 -0.020072 -0.017525 0.001804 0.001976 3 H 0.343066 -0.020072 0.502488 -0.016627 0.000387 0.000433 4 C 0.327656 -0.017525 -0.016627 4.289513 0.570231 0.264220 5 O -0.086897 0.001804 0.000387 0.570231 8.032520 -0.077782 6 O -0.093770 0.001976 0.000433 0.264220 -0.077782 8.235411 7 C 0.316357 -0.022705 -0.023742 -0.023188 0.014206 0.001682 8 O -0.063366 0.001471 0.003797 -0.001552 -0.000712 -0.000015 9 O -0.097424 0.004261 0.003122 0.004161 -0.001429 -0.000014 10 C 0.007670 -0.000096 -0.000122 -0.019770 0.003057 0.207409 11 H -0.000080 -0.000032 -0.000006 0.004877 0.000686 -0.032156 12 H 0.000018 -0.000012 -0.000010 -0.005224 0.005710 -0.030643 13 H 0.000136 0.000007 0.000021 -0.005334 0.005742 -0.031314 14 C 0.007514 -0.000217 -0.000200 -0.000134 -0.000035 0.000002 15 H 0.000201 0.000017 0.000003 -0.000066 0.000121 0.000000 16 H -0.000130 -0.000028 0.000002 -0.000014 0.000000 0.000000 17 H -0.000097 -0.000023 0.000017 0.000022 0.000000 0.000000 7 8 9 10 11 12 1 C 0.316357 -0.063366 -0.097424 0.007670 -0.000080 0.000018 2 H -0.022705 0.001471 0.004261 -0.000096 -0.000032 -0.000012 3 H -0.023742 0.003797 0.003122 -0.000122 -0.000006 -0.000010 4 C -0.023188 -0.001552 0.004161 -0.019770 0.004877 -0.005224 5 O 0.014206 -0.000712 -0.001429 0.003057 0.000686 0.005710 6 O 0.001682 -0.000015 -0.000014 0.207409 -0.032156 -0.030643 7 C 4.330307 0.558364 0.250227 -0.000165 -0.000001 0.000049 8 O 0.558364 8.035092 -0.081523 0.000001 0.000000 0.000000 9 O 0.250227 -0.081523 8.238424 0.000002 0.000000 -0.000002 10 C -0.000165 0.000001 0.000002 4.896192 0.379392 0.374572 11 H -0.000001 0.000000 0.000000 0.379392 0.535669 -0.030274 12 H 0.000049 0.000000 -0.000002 0.374572 -0.030274 0.547234 13 H 0.000002 0.000000 0.000000 0.372068 -0.031308 -0.037364 14 C -0.020914 0.004706 0.210877 0.000000 0.000000 0.000000 15 H -0.004263 0.005326 -0.031726 0.000000 0.000000 0.000000 16 H 0.005317 0.000758 -0.032403 0.000000 0.000000 0.000000 17 H -0.006051 0.006049 -0.030738 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000136 0.007514 0.000201 -0.000130 -0.000097 2 H 0.000007 -0.000217 0.000017 -0.000028 -0.000023 3 H 0.000021 -0.000200 0.000003 0.000002 0.000017 4 C -0.005334 -0.000134 -0.000066 -0.000014 0.000022 5 O 0.005742 -0.000035 0.000121 0.000000 0.000000 6 O -0.031314 0.000002 0.000000 0.000000 0.000000 7 C 0.000002 -0.020914 -0.004263 0.005317 -0.006051 8 O 0.000000 0.004706 0.005326 0.000758 0.006049 9 O 0.000000 0.210877 -0.031726 -0.032403 -0.030738 10 C 0.372068 0.000000 0.000000 0.000000 0.000000 11 H -0.031308 0.000000 0.000000 0.000000 0.000000 12 H -0.037364 0.000000 0.000000 0.000000 0.000000 13 H 0.560803 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.892202 0.373080 0.378124 0.374158 15 H 0.000000 0.373080 0.555075 -0.031028 -0.037365 16 H 0.000000 0.378124 -0.031028 0.540420 -0.031007 17 H 0.000000 0.374158 -0.037365 -0.031007 0.552526 Mulliken atomic charges: 1 1 C -0.440125 2 H 0.207192 3 H 0.207444 4 C 0.628753 5 O -0.467609 6 O -0.445438 7 C 0.624517 8 O -0.468396 9 O -0.435814 10 C -0.220207 11 H 0.173232 12 H 0.175945 13 H 0.166543 14 C -0.219163 15 H 0.170627 16 H 0.169990 17 H 0.172509 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025490 2 H 0.000000 3 H 0.000000 4 C 0.628753 5 O -0.467609 6 O -0.445438 7 C 0.624517 8 O -0.468396 9 O -0.435814 10 C 0.295513 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.293964 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.138150 2 H 0.038696 3 H 0.024124 4 C 1.139411 5 O -0.679712 6 O -0.854611 7 C 1.101936 8 O -0.677410 9 O -0.820264 10 C 0.478974 11 H -0.003575 12 H -0.018403 13 H -0.025692 14 C 0.482520 15 H -0.022172 16 H -0.003890 17 H -0.021781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075330 2 H 0.000000 3 H 0.000000 4 C 1.139411 5 O -0.679712 6 O -0.854611 7 C 1.101936 8 O -0.677410 9 O -0.820264 10 C 0.431303 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.434676 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1524.3317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3993 Y= -0.7017 Z= -2.3567 Tot= 2.8292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6138 YY= -51.7755 ZZ= -54.5440 XY= -4.5185 XZ= -2.5884 YZ= -0.8237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3640 YY= -2.7977 ZZ= -5.5662 XY= -4.5185 XZ= -2.5884 YZ= -0.8237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.6515 YYY= -3.4384 ZZZ= -1.6010 XYY= -0.9483 XXY= -24.4011 XXZ= -4.6702 XZZ= -0.1868 YZZ= 0.6400 YYZ= -4.0700 XYZ= -7.1618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.0908 YYYY= -245.3145 ZZZZ= -149.5006 XXXY= -17.6958 XXXZ= -17.0076 YYYX= -10.3904 YYYZ= 1.4385 ZZZX= 2.0392 ZZZY= -0.3121 XXYY= -285.3838 XXZZ= -277.5582 YYZZ= -69.5406 XXYZ= -2.6257 YYXZ= -6.2793 ZZXY= -5.0683 N-N= 4.613634619634D+02 E-N=-2.084596256337D+03 KE= 4.918887340643D+02 Exact polarizability: 77.285 -1.257 57.642 3.485 -0.094 52.325 Approx polarizability: 88.067 -0.268 86.021 10.726 0.000 85.258 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003178 -0.000201049 -0.000047559 2 1 0.000008196 0.000051650 0.000032102 3 1 -0.000027634 0.000034766 -0.000143787 4 6 -0.000373311 0.000890168 -0.001638809 5 8 -0.000004336 -0.000626386 0.001304711 6 8 0.000361677 -0.000262595 0.000938307 7 6 -0.000451452 -0.000940936 -0.001311181 8 8 0.000459945 0.000393345 0.001087093 9 8 -0.000000592 0.000506318 0.000863059 10 6 0.000060039 0.000026945 -0.000582201 11 1 0.000101479 -0.000081152 -0.000026022 12 1 -0.000021939 0.000039877 -0.000101386 13 1 0.000016707 0.000105900 0.000161840 14 6 -0.000011934 0.000012655 -0.000561998 15 1 -0.000079565 -0.000014515 0.000163799 16 1 0.000015988 0.000132141 -0.000041746 17 1 -0.000050091 -0.000067131 -0.000096225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638809 RMS 0.000505173 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.3634619634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 461.3634619634 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) = -496.254621260 A.U. after 10 cycles Convg = 0.3136D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 151 NOA= 35 NOB= 35 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 62.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20165 -19.19512 -19.14401 -19.13771 -10.32724 Alpha occ. eigenvalues -- -10.31961 -10.24671 -10.24056 -10.21771 -1.11162 Alpha occ. eigenvalues -- -1.10334 -1.02273 -1.01621 -0.79809 -0.73789 Alpha occ. eigenvalues -- -0.70369 -0.58902 -0.56176 -0.52163 -0.50438 Alpha occ. eigenvalues -- -0.49807 -0.47568 -0.47257 -0.46697 -0.43642 Alpha occ. eigenvalues -- -0.42691 -0.41301 -0.38445 -0.37641 -0.36434 Alpha occ. eigenvalues -- -0.35878 -0.31090 -0.30229 -0.28141 -0.27443 Alpha virt. eigenvalues -- 0.00399 0.00706 0.09896 0.11344 0.11912 Alpha virt. eigenvalues -- 0.12334 0.13129 0.15103 0.15650 0.15768 Alpha virt. eigenvalues -- 0.17328 0.17812 0.22946 0.24232 0.28552 Alpha virt. eigenvalues -- 0.31982 0.34694 0.38033 0.49743 0.50570 Alpha virt. eigenvalues -- 0.51178 0.53427 0.54135 0.55339 0.56820 Alpha virt. eigenvalues -- 0.57607 0.59995 0.62930 0.64052 0.67797 Alpha virt. eigenvalues -- 0.70134 0.72913 0.74625 0.77757 0.82452 Alpha virt. eigenvalues -- 0.83232 0.83801 0.84839 0.85179 0.86056 Alpha virt. eigenvalues -- 0.89514 0.90425 0.92707 0.92857 0.93890 Alpha virt. eigenvalues -- 0.95940 0.97828 0.98837 1.01978 1.06955 Alpha virt. eigenvalues -- 1.09669 1.10836 1.11968 1.15963 1.22224 Alpha virt. eigenvalues -- 1.27246 1.31128 1.37288 1.38569 1.39649 Alpha virt. eigenvalues -- 1.46980 1.50500 1.52235 1.56950 1.58776 Alpha virt. eigenvalues -- 1.64344 1.65804 1.66463 1.73260 1.74508 Alpha virt. eigenvalues -- 1.78768 1.81999 1.85521 1.87541 1.89477 Alpha virt. eigenvalues -- 1.92200 1.94402 1.96144 2.00652 2.02198 Alpha virt. eigenvalues -- 2.03360 2.03807 2.09030 2.10221 2.12733 Alpha virt. eigenvalues -- 2.15037 2.18705 2.27550 2.29293 2.29754 Alpha virt. eigenvalues -- 2.32564 2.35813 2.39989 2.44183 2.46910 Alpha virt. eigenvalues -- 2.56521 2.62159 2.67040 2.68771 2.73973 Alpha virt. eigenvalues -- 2.77071 2.92594 2.94889 2.97550 3.02989 Alpha virt. eigenvalues -- 3.11783 3.16412 3.94631 3.99622 4.05925 Alpha virt. eigenvalues -- 4.17237 4.21397 4.27004 4.27529 4.39977 Alpha virt. eigenvalues -- 4.57206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452313 0.332427 0.343055 0.324307 -0.086695 -0.095154 2 H 0.332427 0.531304 -0.021384 -0.018084 0.001871 0.002211 3 H 0.343055 -0.021384 0.498709 -0.015963 0.000281 0.000527 4 C 0.324307 -0.018084 -0.015963 4.292137 0.572760 0.260926 5 O -0.086695 0.001871 0.000281 0.572760 8.017873 -0.077811 6 O -0.095154 0.002211 0.000527 0.260926 -0.077811 8.248540 7 C 0.315206 -0.023348 -0.022538 -0.023379 0.014302 0.001692 8 O -0.063185 0.001534 0.003791 -0.001663 -0.000690 -0.000015 9 O -0.098769 0.004459 0.003113 0.004243 -0.001449 -0.000015 10 C 0.007701 -0.000104 -0.000114 -0.019786 0.003251 0.206176 11 H -0.000089 -0.000033 -0.000006 0.004909 0.000696 -0.032806 12 H 0.000046 -0.000013 -0.000009 -0.004968 0.005637 -0.031065 13 H 0.000136 0.000007 0.000019 -0.004875 0.005509 -0.030690 14 C 0.007563 -0.000225 -0.000196 -0.000140 -0.000032 0.000002 15 H 0.000198 0.000017 0.000002 -0.000065 0.000118 0.000000 16 H -0.000140 -0.000029 0.000002 -0.000014 0.000000 0.000000 17 H -0.000075 -0.000024 0.000017 0.000023 0.000000 0.000000 7 8 9 10 11 12 1 C 0.315206 -0.063185 -0.098769 0.007701 -0.000089 0.000046 2 H -0.023348 0.001534 0.004459 -0.000104 -0.000033 -0.000013 3 H -0.022538 0.003791 0.003113 -0.000114 -0.000006 -0.000009 4 C -0.023379 -0.001663 0.004243 -0.019786 0.004909 -0.004968 5 O 0.014302 -0.000690 -0.001449 0.003251 0.000696 0.005637 6 O 0.001692 -0.000015 -0.000015 0.206176 -0.032806 -0.031065 7 C 4.333319 0.560285 0.246645 -0.000165 -0.000001 0.000049 8 O 0.560285 8.022266 -0.081533 0.000001 0.000000 0.000000 9 O 0.246645 -0.081533 8.250762 0.000003 0.000000 -0.000002 10 C -0.000165 0.000001 0.000003 4.897904 0.377031 0.373924 11 H -0.000001 0.000000 0.000000 0.377031 0.549310 -0.031711 12 H 0.000049 0.000000 -0.000002 0.373924 -0.031711 0.549947 13 H 0.000002 0.000000 0.000000 0.375980 -0.030589 -0.035796 14 C -0.020861 0.004901 0.209824 0.000000 0.000000 0.000000 15 H -0.003841 0.005113 -0.031061 0.000000 0.000000 0.000000 16 H 0.005343 0.000768 -0.033012 0.000000 0.000000 0.000000 17 H -0.005824 0.006020 -0.031273 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000136 0.007563 0.000198 -0.000140 -0.000075 2 H 0.000007 -0.000225 0.000017 -0.000029 -0.000024 3 H 0.000019 -0.000196 0.000002 0.000002 0.000017 4 C -0.004875 -0.000140 -0.000065 -0.000014 0.000023 5 O 0.005509 -0.000032 0.000118 0.000000 0.000000 6 O -0.030690 0.000002 0.000000 0.000000 0.000000 7 C 0.000002 -0.020861 -0.003841 0.005343 -0.005824 8 O 0.000000 0.004901 0.005113 0.000768 0.006020 9 O 0.000000 0.209824 -0.031061 -0.033012 -0.031273 10 C 0.375980 0.000000 0.000000 0.000000 0.000000 11 H -0.030589 0.000000 0.000000 0.000000 0.000000 12 H -0.035796 0.000000 0.000000 0.000000 0.000000 13 H 0.537691 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.893803 0.376895 0.375907 0.372982 15 H 0.000000 0.376895 0.531968 -0.030186 -0.035970 16 H 0.000000 0.375907 -0.030186 0.553198 -0.032602 17 H 0.000000 0.372982 -0.035970 -0.032602 0.558280 Mulliken atomic charges: 1 1 C -0.438847 2 H 0.189417 3 H 0.210693 4 C 0.629632 5 O -0.455620 6 O -0.452517 7 C 0.623112 8 O -0.457594 9 O -0.441935 10 C -0.221799 11 H 0.163291 12 H 0.173963 13 H 0.182606 14 C -0.220423 15 H 0.186810 16 H 0.160765 17 H 0.168447 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038737 2 H 0.000000 3 H 0.000000 4 C 0.629632 5 O -0.455620 6 O -0.452517 7 C 0.623112 8 O -0.457594 9 O -0.441935 10 C 0.298060 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.295600 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.133052 2 H 0.024339 3 H 0.025217 4 C 1.134684 5 O -0.665401 6 O -0.861983 7 C 1.097363 8 O -0.664379 9 O -0.826389 10 C 0.478198 11 H -0.011938 12 H -0.020092 13 H -0.012496 14 C 0.481832 15 H -0.009083 16 H -0.011569 17 H -0.025250 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.083496 2 H 0.000000 3 H 0.000000 4 C 1.134684 5 O -0.665401 6 O -0.861983 7 C 1.097363 8 O -0.664379 9 O -0.826389 10 C 0.433673 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.435930 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1524.4156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3656 Y= -0.7025 Z= -1.8540 Tot= 2.4074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7180 YY= -51.7766 ZZ= -54.5515 XY= -4.3827 XZ= -2.6271 YZ= -0.8567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2973 YY= -2.7612 ZZ= -5.5361 XY= -4.3827 XZ= -2.6271 YZ= -0.8567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1408 YYY= -3.2406 ZZZ= -0.3320 XYY= -0.9396 XXY= -24.1257 XXZ= -1.6859 XZZ= -0.2451 YZZ= 0.4784 YYZ= -3.4335 XYZ= -7.3080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.9439 YYYY= -245.5685 ZZZZ= -149.7460 XXXY= -16.9226 XXXZ= -19.0093 YYYX= -9.7601 YYYZ= 1.2524 ZZZX= 1.8461 ZZZY= -0.2450 XXYY= -285.7595 XXZZ= -276.9532 YYZZ= -69.6085 XXYZ= -3.9457 YYXZ= -5.6263 ZZXY= -4.7761 N-N= 4.613634619634D+02 E-N=-2.084585300970D+03 KE= 4.918901841355D+02 Exact polarizability: 77.291 -1.231 57.672 3.547 -0.085 52.347 Approx polarizability: 88.079 -0.199 86.093 10.846 -0.030 85.422 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000723 0.000197938 0.000068932 2 1 -0.000011185 -0.000060537 -0.000066252 3 1 0.000022705 -0.000032362 0.000130910 4 6 0.000369629 -0.000880943 0.001623844 5 8 0.000011285 0.000616994 -0.001278382 6 8 -0.000369705 0.000258640 -0.000939949 7 6 0.000450025 0.000935159 0.001288223 8 8 -0.000457864 -0.000380092 -0.001072514 9 8 -0.000000582 -0.000501274 -0.000863906 10 6 -0.000047103 -0.000034334 0.000571912 11 1 -0.000107058 0.000073667 0.000021842 12 1 0.000024509 -0.000046839 0.000111437 13 1 -0.000020080 -0.000105165 -0.000135164 14 6 0.000014566 -0.000002234 0.000548745 15 1 0.000083648 0.000020081 -0.000139788 16 1 -0.000012887 -0.000133172 0.000038281 17 1 0.000050821 0.000074474 0.000091829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623844 RMS 0.000499374 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 4.8814618192D-04 Isotropic polarizability= 62.43 Bohr**3. 1 2 3 1 0.772934D+02 2 -0.124359D+01 0.576575D+02 3 0.351584D+01 -0.894817D-01 0.523349D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 8.0780428557D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 16 D= 9.2321137979D-04 Max difference in off-diagonal hyperpolarizabilities= 7.2207750687D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.676503D+01 K= 2 block: 1 2 1 -0.646969D+01 2 -0.992604D+01 -0.136225D+02 K= 3 block: 1 2 3 1 -0.150788D+01 2 -0.674736D+01 -0.806279D+01 3 -0.163720D+02 -0.238961D+01 -0.567060D+01 Full mass-weighted force constant matrix: Low frequencies --- -6.1914 -0.0010 0.0006 0.0010 1.0574 3.3063 Low frequencies --- 17.4555 58.0053 89.2823 Diagonal vibrational polarizability: 36.8804008 35.2687753 39.1636536 Diagonal vibrational hyperpolarizability: 277.7292926 -229.8348259 -409.0338490 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 -- 17.3456 58.0002 89.2776 Red. masses -- 4.5069 5.7681 3.3316 Frc consts -- 0.0008 0.0114 0.0156 IR Inten -- 0.5140 2.1208 1.3234 Raman Activ -- 0.7899 1.2600 0.3678 Depolar (P) -- 0.7491 0.7476 0.6202 Depolar (U) -- 0.8565 0.8556 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.16 0.02 -0.09 -0.10 -0.01 -0.09 0.09 2 1 -0.05 0.30 0.15 0.03 -0.24 -0.09 0.00 -0.06 0.09 3 1 0.03 0.09 0.33 0.05 -0.04 -0.23 0.00 -0.09 0.11 4 6 0.00 0.06 0.08 -0.02 0.04 0.03 -0.05 -0.06 0.05 5 8 -0.04 0.17 0.17 -0.07 0.24 0.20 -0.15 -0.06 0.06 6 8 0.06 -0.11 -0.10 0.01 -0.09 -0.09 -0.01 0.00 -0.03 7 6 0.01 0.04 0.04 -0.02 -0.08 0.00 0.02 -0.05 0.04 8 8 0.14 0.00 -0.04 -0.16 -0.19 0.20 0.08 0.05 -0.08 9 8 -0.13 0.00 0.01 0.13 0.04 -0.16 0.03 -0.07 0.10 10 6 0.07 -0.17 -0.16 -0.02 0.03 0.03 -0.10 0.11 -0.08 11 1 0.12 -0.30 -0.29 0.02 -0.12 -0.10 -0.04 0.17 -0.14 12 1 0.18 -0.16 -0.05 -0.01 0.01 0.31 -0.19 0.09 -0.04 13 1 -0.08 -0.10 -0.20 -0.09 0.30 -0.05 -0.15 0.15 -0.10 14 6 -0.12 -0.09 -0.12 0.13 0.07 -0.12 0.18 0.13 -0.12 15 1 -0.01 -0.06 -0.11 0.03 -0.15 -0.17 0.48 0.34 -0.08 16 1 -0.25 -0.11 -0.12 0.28 0.21 -0.30 0.13 0.04 0.01 17 1 -0.09 -0.15 -0.22 0.08 0.20 0.12 0.06 0.17 -0.47 4 5 6 A A A Frequencies -- 133.7405 134.1195 167.9446 Red. masses -- 1.1326 1.1178 3.0997 Frc consts -- 0.0119 0.0118 0.0515 IR Inten -- 0.3221 0.2468 4.5502 Raman Activ -- 0.0633 0.1940 0.0158 Depolar (P) -- 0.7309 0.7472 0.7120 Depolar (U) -- 0.8445 0.8553 0.8317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.02 0.00 0.01 -0.04 -0.06 2 1 -0.01 0.03 0.02 0.01 0.04 0.00 -0.01 -0.21 -0.05 3 1 -0.01 -0.01 0.06 -0.01 0.01 0.02 0.08 0.02 -0.23 4 6 0.00 -0.02 0.00 0.01 -0.01 -0.02 -0.03 0.10 0.07 5 8 -0.01 -0.04 -0.02 0.02 -0.03 -0.04 -0.01 0.03 0.01 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.21 0.17 7 6 0.01 0.01 0.00 0.00 0.01 0.01 0.00 -0.05 -0.03 8 8 0.03 0.03 -0.04 -0.02 -0.02 0.04 -0.02 -0.03 -0.03 9 8 -0.01 0.00 0.02 0.00 0.02 -0.02 0.02 -0.06 0.01 10 6 -0.02 0.03 0.01 0.00 0.02 0.03 0.04 -0.16 -0.13 11 1 0.06 -0.22 -0.22 0.08 -0.31 -0.23 0.10 -0.43 -0.35 12 1 0.10 0.03 0.37 0.17 0.02 0.45 0.42 -0.09 -0.10 13 1 -0.23 0.33 -0.09 -0.24 0.36 -0.09 -0.33 -0.24 -0.17 14 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.02 0.00 15 1 -0.14 -0.41 -0.07 0.09 0.34 0.06 0.08 0.00 0.00 16 1 0.19 0.22 -0.31 -0.19 -0.19 0.27 0.12 0.04 -0.01 17 1 -0.06 0.17 0.39 0.05 -0.17 -0.33 0.01 0.08 0.01 7 8 9 A A A Frequencies -- 200.8398 267.7033 290.4077 Red. masses -- 4.4208 3.3266 4.0006 Frc consts -- 0.1051 0.1405 0.1988 IR Inten -- 2.5725 9.2837 16.9659 Raman Activ -- 0.0605 0.3930 0.7715 Depolar (P) -- 0.2762 0.7074 0.3910 Depolar (U) -- 0.4329 0.8286 0.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.07 0.01 -0.09 -0.10 -0.04 0.06 0.02 2 1 0.15 0.06 -0.08 0.06 -0.44 -0.08 -0.17 0.21 0.02 3 1 0.06 0.07 -0.09 -0.11 -0.03 -0.41 0.01 0.02 0.20 4 6 0.01 0.08 -0.13 0.08 -0.06 0.07 0.08 -0.02 0.06 5 8 0.08 0.08 -0.13 0.13 -0.04 0.07 0.20 -0.01 0.05 6 8 -0.03 0.00 -0.07 0.10 -0.01 0.06 0.10 -0.03 0.05 7 6 -0.06 -0.05 0.10 -0.03 0.07 0.05 -0.09 -0.07 -0.09 8 8 -0.04 -0.04 0.07 -0.11 0.13 0.07 -0.05 -0.16 -0.06 9 8 -0.16 -0.15 0.24 -0.07 0.04 0.08 -0.12 -0.10 -0.04 10 6 0.09 -0.05 0.13 -0.03 0.08 -0.12 -0.04 0.09 -0.11 11 1 -0.02 -0.13 0.24 0.08 0.19 -0.23 0.07 0.22 -0.21 12 1 0.15 -0.04 0.16 -0.13 0.06 -0.14 -0.18 0.07 -0.13 13 1 0.24 0.00 0.14 -0.16 0.06 -0.14 -0.15 0.09 -0.13 14 6 0.05 0.07 -0.14 -0.07 -0.10 -0.14 -0.04 0.21 0.10 15 1 0.38 -0.09 -0.16 0.09 -0.20 -0.16 -0.08 0.32 0.12 16 1 0.13 0.19 -0.31 -0.23 -0.07 -0.24 0.23 0.20 0.19 17 1 -0.18 0.29 -0.23 -0.03 -0.16 -0.21 -0.21 0.39 0.11 10 11 12 A A A Frequencies -- 370.3647 405.7834 584.3964 Red. masses -- 4.8726 3.1357 3.6929 Frc consts -- 0.3938 0.3042 0.7431 IR Inten -- 8.8362 7.6734 8.0012 Raman Activ -- 3.2869 0.8844 1.8681 Depolar (P) -- 0.2101 0.7128 0.3731 Depolar (U) -- 0.3473 0.8323 0.5434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.00 0.04 -0.06 -0.09 -0.03 0.18 0.00 2 1 0.06 0.28 -0.02 0.24 -0.54 -0.08 -0.25 -0.42 0.04 3 1 0.07 0.06 0.15 -0.12 0.04 -0.58 0.23 0.37 -0.53 4 6 -0.06 0.04 -0.06 -0.02 -0.01 -0.01 -0.06 0.26 0.25 5 8 0.24 0.12 -0.06 -0.02 -0.01 -0.01 -0.03 -0.13 -0.08 6 8 -0.19 -0.11 0.06 -0.04 -0.03 0.01 0.04 -0.12 -0.06 7 6 0.06 -0.01 0.04 0.05 0.07 0.07 0.01 0.03 -0.08 8 8 0.07 0.00 0.02 0.25 -0.11 0.05 -0.03 -0.03 0.00 9 8 0.11 0.00 0.04 -0.09 0.08 -0.01 0.03 -0.04 0.02 10 6 -0.33 -0.05 -0.05 -0.07 -0.02 0.01 -0.01 0.00 0.01 11 1 -0.22 0.07 -0.15 -0.05 0.00 -0.01 0.00 0.07 0.02 12 1 -0.44 -0.07 -0.08 -0.09 -0.03 0.01 -0.15 -0.03 0.06 13 1 -0.45 -0.05 -0.07 -0.07 -0.02 0.00 0.04 0.08 0.00 14 6 0.10 -0.10 -0.01 -0.11 0.13 0.02 0.07 -0.04 0.01 15 1 0.13 -0.14 -0.01 -0.14 0.16 0.02 0.10 -0.06 0.01 16 1 0.00 -0.09 -0.05 -0.05 0.12 0.05 0.05 -0.03 -0.01 17 1 0.15 -0.16 -0.02 -0.13 0.16 0.04 0.06 -0.04 -0.01 13 14 15 A A A Frequencies -- 602.7565 692.4689 788.8410 Red. masses -- 5.9063 3.9228 6.1320 Frc consts -- 1.2643 1.1083 2.2482 IR Inten -- 15.5079 10.1369 9.1335 Raman Activ -- 2.6139 4.3555 1.7551 Depolar (P) -- 0.1123 0.7494 0.3524 Depolar (U) -- 0.2019 0.8568 0.5211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.19 0.24 0.31 0.02 0.02 0.06 -0.16 0.13 2 1 0.22 -0.55 0.24 0.45 0.05 0.01 -0.28 -0.15 0.15 3 1 0.11 -0.04 -0.20 0.53 0.05 0.04 0.05 -0.16 0.11 4 6 -0.10 0.14 0.06 0.08 0.07 -0.02 -0.08 -0.01 0.12 5 8 0.19 0.04 -0.07 -0.10 0.00 -0.05 0.16 -0.04 0.07 6 8 -0.03 0.03 -0.13 0.03 -0.07 0.08 -0.15 0.13 -0.23 7 6 -0.16 -0.23 0.29 0.09 -0.09 0.05 0.28 0.16 -0.23 8 8 0.00 0.10 -0.11 -0.09 0.15 0.03 -0.03 0.07 0.15 9 8 0.03 0.03 -0.13 -0.06 -0.09 -0.12 -0.07 -0.13 -0.02 10 6 0.05 0.03 -0.01 -0.10 -0.06 0.03 -0.06 -0.02 0.00 11 1 -0.05 -0.06 0.10 0.02 0.08 -0.08 -0.31 -0.28 0.24 12 1 0.11 0.04 0.03 -0.22 -0.07 0.01 0.18 0.02 0.06 13 1 0.19 0.08 0.00 -0.21 -0.05 0.01 0.21 0.01 0.03 14 6 -0.04 0.02 0.00 -0.10 0.05 -0.03 -0.06 0.02 -0.02 15 1 -0.18 0.08 0.01 -0.19 0.18 0.00 -0.07 0.12 0.00 16 1 0.01 -0.03 0.09 0.14 0.02 0.10 0.18 0.01 0.06 17 1 0.02 -0.02 0.07 -0.20 0.17 0.01 -0.20 0.17 -0.02 16 17 18 A A A Frequencies -- 870.8568 921.7746 966.0599 Red. masses -- 3.7140 4.6341 3.1014 Frc consts -- 1.6595 2.3199 1.7054 IR Inten -- 10.7978 11.0180 1.8422 Raman Activ -- 8.1932 11.2059 1.1062 Depolar (P) -- 0.2600 0.2118 0.2489 Depolar (U) -- 0.4127 0.3496 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.15 0.01 0.14 0.25 -0.11 0.06 0.04 0.27 2 1 0.07 -0.20 0.02 0.43 0.07 -0.12 0.26 -0.61 0.29 3 1 -0.52 0.18 -0.33 0.22 0.29 -0.21 -0.17 0.16 -0.38 4 6 0.01 -0.09 -0.07 0.04 -0.16 0.06 0.10 -0.07 -0.12 5 8 -0.01 0.02 0.02 0.04 -0.13 0.20 -0.02 0.07 -0.03 6 8 0.00 0.00 0.03 -0.05 0.14 -0.16 0.05 0.04 0.00 7 6 0.01 0.07 0.11 -0.13 -0.07 0.09 -0.04 0.08 -0.13 8 8 0.05 0.11 0.09 -0.02 -0.02 -0.07 -0.08 -0.08 -0.06 9 8 -0.09 -0.18 -0.19 0.01 0.04 -0.01 -0.02 0.03 0.03 10 6 0.04 0.02 -0.01 -0.12 -0.04 0.01 -0.08 -0.06 0.04 11 1 0.04 0.02 -0.02 -0.35 -0.30 0.22 0.00 0.01 -0.03 12 1 0.04 0.02 -0.02 0.16 0.01 0.06 -0.10 -0.05 0.01 13 1 0.01 0.01 -0.01 0.15 -0.02 0.05 -0.13 -0.05 0.03 14 6 0.15 -0.10 0.02 0.03 -0.01 0.01 0.06 -0.01 0.03 15 1 -0.01 0.11 0.05 0.04 -0.05 0.00 0.12 -0.10 0.01 16 1 0.49 -0.15 0.20 -0.06 0.00 -0.02 -0.10 0.02 -0.07 17 1 -0.02 0.10 0.07 0.08 -0.06 0.01 0.10 -0.08 -0.02 19 20 21 A A A Frequencies -- 1034.2655 1063.8541 1182.3294 Red. masses -- 4.9315 5.3419 1.6062 Frc consts -- 3.1081 3.5621 1.3229 IR Inten -- 15.3643 48.7607 205.5180 Raman Activ -- 7.1165 2.3881 4.0593 Depolar (P) -- 0.2488 0.5159 0.7327 Depolar (U) -- 0.3985 0.6807 0.8457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 -0.08 -0.15 0.14 0.03 0.00 -0.02 0.00 2 1 -0.46 0.17 -0.07 -0.45 -0.25 0.06 0.76 0.21 -0.06 3 1 -0.30 -0.26 0.29 -0.30 0.20 -0.28 -0.30 -0.09 0.06 4 6 0.17 0.13 0.05 0.07 -0.06 -0.07 -0.12 0.03 0.04 5 8 -0.03 0.00 -0.04 -0.02 0.02 0.01 0.02 -0.01 0.00 6 8 0.24 0.15 -0.12 0.07 0.06 -0.02 0.06 0.03 0.00 7 6 -0.05 0.01 0.07 0.09 -0.10 0.04 -0.06 0.10 -0.03 8 8 0.04 0.02 0.02 0.00 0.03 0.02 -0.01 -0.02 -0.01 9 8 -0.08 0.02 -0.04 0.31 -0.15 0.07 0.07 -0.04 0.00 10 6 -0.26 -0.19 0.13 -0.07 -0.05 0.04 0.00 -0.06 0.00 11 1 -0.12 -0.04 0.01 -0.02 -0.01 -0.01 0.09 0.16 -0.01 12 1 -0.23 -0.16 0.06 -0.05 -0.04 0.01 -0.20 -0.10 0.10 13 1 -0.24 -0.11 0.10 -0.07 -0.03 0.03 0.09 0.17 -0.04 14 6 0.08 -0.04 0.02 -0.32 0.10 -0.12 -0.06 -0.02 0.00 15 1 0.02 0.01 0.02 -0.22 0.15 -0.09 0.17 0.00 0.02 16 1 0.10 -0.04 0.04 -0.02 0.06 0.03 0.15 0.01 -0.01 17 1 0.04 0.00 0.03 -0.27 0.11 -0.04 -0.16 0.07 -0.07 22 23 24 A A A Frequencies -- 1185.0268 1185.5042 1216.0611 Red. masses -- 1.2773 1.3231 1.4775 Frc consts -- 1.0568 1.0956 1.2874 IR Inten -- 1.1581 33.3340 22.7484 Raman Activ -- 4.0236 8.0702 3.3528 Depolar (P) -- 0.7497 0.7500 0.4071 Depolar (U) -- 0.8569 0.8571 0.5787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 2 1 0.04 0.01 0.00 0.27 0.07 -0.02 -0.14 -0.03 0.00 3 1 -0.01 0.00 0.00 -0.11 -0.03 0.01 0.42 0.11 -0.06 4 6 -0.01 0.00 0.00 -0.04 0.02 0.02 -0.09 -0.06 -0.03 5 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.03 6 8 0.00 0.03 0.02 0.03 -0.04 -0.04 0.00 0.05 -0.06 7 6 0.00 0.01 -0.01 -0.02 0.03 -0.01 0.01 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 9 8 -0.02 -0.03 0.04 0.01 -0.03 0.02 -0.01 0.03 0.01 10 6 0.01 -0.06 -0.04 -0.03 0.07 0.08 0.07 -0.06 0.10 11 1 -0.02 0.12 0.09 0.08 -0.15 -0.17 0.48 0.35 -0.28 12 1 -0.27 -0.13 0.19 0.40 0.19 -0.32 -0.32 -0.11 -0.14 13 1 0.22 0.25 -0.08 -0.36 -0.39 0.14 -0.38 0.02 0.00 14 6 0.05 0.06 -0.09 0.01 0.03 -0.06 0.01 -0.03 -0.01 15 1 -0.56 0.08 -0.10 -0.31 0.05 -0.06 -0.04 0.08 0.01 16 1 -0.11 -0.13 0.18 -0.02 -0.08 0.11 0.12 -0.04 0.04 17 1 0.43 -0.23 0.30 0.23 -0.13 0.17 -0.06 0.06 0.03 25 26 27 A A A Frequencies -- 1220.4588 1239.2406 1316.9750 Red. masses -- 1.4618 2.2719 3.3799 Frc consts -- 1.2828 2.0556 3.4539 IR Inten -- 4.6066 246.4503 168.9144 Raman Activ -- 3.1586 2.6904 1.8359 Depolar (P) -- 0.4398 0.6658 0.5322 Depolar (U) -- 0.6109 0.7993 0.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.08 -0.01 0.00 0.02 -0.07 0.00 2 1 -0.03 -0.03 0.02 -0.01 0.00 0.00 -0.24 -0.10 0.03 3 1 0.17 0.02 0.01 0.73 0.17 -0.10 0.72 0.00 0.18 4 6 0.01 0.00 -0.01 -0.19 -0.07 -0.06 0.14 0.00 0.00 5 8 -0.01 0.01 -0.01 0.01 0.03 -0.01 -0.02 0.01 -0.01 6 8 0.01 -0.01 0.02 0.17 0.01 0.06 -0.07 -0.01 -0.01 7 6 -0.04 0.03 -0.01 0.01 0.01 -0.02 -0.25 0.26 0.05 8 8 0.00 -0.03 -0.02 0.02 0.02 0.03 0.06 -0.01 0.02 9 8 0.01 0.08 0.06 -0.02 -0.02 -0.02 0.08 -0.13 -0.04 10 6 -0.03 0.02 -0.03 -0.10 -0.01 -0.02 0.03 0.02 -0.01 11 1 -0.14 -0.11 0.08 -0.21 -0.14 0.08 -0.04 -0.05 0.04 12 1 0.11 0.03 0.04 0.31 0.07 0.07 -0.07 -0.01 0.00 13 1 0.13 -0.01 0.00 0.31 0.01 0.03 -0.07 -0.02 -0.01 14 6 0.00 -0.12 -0.09 0.01 0.03 0.03 -0.06 0.04 -0.01 15 1 -0.21 0.38 0.00 0.07 -0.10 0.00 0.18 -0.16 -0.03 16 1 0.61 -0.21 0.24 -0.14 0.05 -0.06 0.13 0.00 0.08 17 1 -0.30 0.28 0.16 0.08 -0.07 -0.04 0.18 -0.19 0.01 28 29 30 A A A Frequencies -- 1371.1256 1474.2671 1492.8381 Red. masses -- 2.1725 1.0954 1.2109 Frc consts -- 2.4064 1.4028 1.5899 IR Inten -- 227.9444 21.1065 11.2792 Raman Activ -- 1.7247 12.2011 5.3541 Depolar (P) -- 0.6774 0.7278 0.7382 Depolar (U) -- 0.8077 0.8424 0.8494 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.04 -0.01 0.03 -0.06 0.05 -0.02 -0.01 0.01 2 1 -0.70 -0.18 0.06 -0.18 0.67 0.01 0.03 0.03 0.00 3 1 -0.50 -0.13 0.11 -0.06 0.14 -0.67 0.03 0.01 -0.03 4 6 -0.17 -0.04 -0.01 0.01 0.00 -0.01 0.06 0.03 -0.01 5 8 0.02 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.02 6 8 0.04 -0.01 0.02 0.00 0.00 0.00 -0.05 -0.01 0.00 7 6 -0.08 0.04 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 8 8 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.09 -0.04 0.02 11 1 0.09 0.09 -0.08 -0.01 -0.01 0.01 0.35 0.43 -0.36 12 1 0.14 0.03 -0.03 -0.01 0.00 0.00 0.52 0.08 -0.05 13 1 0.13 0.07 0.01 -0.01 0.00 0.00 0.46 0.20 0.04 14 6 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 15 1 0.06 -0.03 -0.01 0.09 -0.05 -0.01 -0.05 0.02 0.01 16 1 0.09 -0.02 0.05 0.11 -0.01 0.06 -0.05 0.01 -0.03 17 1 0.05 -0.05 0.03 0.07 -0.07 0.03 -0.03 0.03 -0.02 31 32 33 A A A Frequencies -- 1494.1555 1513.3719 1513.4592 Red. masses -- 1.2255 1.0479 1.0479 Frc consts -- 1.6120 1.4140 1.4142 IR Inten -- 14.2338 5.0152 7.5727 Raman Activ -- 4.9675 28.0315 10.4748 Depolar (P) -- 0.7447 0.7479 0.7478 Depolar (U) -- 0.8537 0.8558 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.02 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.04 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 10 6 0.01 0.00 0.00 -0.01 0.03 0.03 -0.01 0.03 0.02 11 1 -0.04 -0.04 0.04 0.13 -0.42 -0.38 0.10 -0.32 -0.29 12 1 -0.05 -0.01 0.00 -0.33 -0.03 -0.15 -0.26 -0.02 -0.12 13 1 -0.04 -0.02 -0.01 0.38 -0.06 0.10 0.29 -0.04 0.07 14 6 0.08 -0.05 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.04 15 1 -0.42 0.28 0.06 0.13 -0.25 -0.06 -0.17 0.33 0.08 16 1 -0.56 0.05 -0.30 -0.21 -0.23 0.32 0.27 0.30 -0.42 17 1 -0.34 0.38 -0.07 -0.14 0.22 0.14 0.18 -0.28 -0.19 34 35 36 A A A Frequencies -- 1523.4802 1524.2950 1831.7295 Red. masses -- 1.0467 1.0477 10.9664 Frc consts -- 1.4313 1.4342 21.6789 IR Inten -- 7.5757 8.6857 179.4529 Raman Activ -- 12.1596 13.3364 2.5541 Depolar (P) -- 0.7394 0.7481 0.6446 Depolar (U) -- 0.8502 0.8559 0.7839 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 0.02 0.04 -0.02 2 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.20 0.17 -0.03 3 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.04 -0.14 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 -0.44 0.54 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.28 -0.34 6 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.04 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.16 -0.18 -0.18 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.10 0.10 0.12 9 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 10 6 0.00 0.00 0.00 -0.01 0.03 -0.04 -0.02 -0.02 0.01 11 1 0.01 0.02 -0.01 0.13 0.18 -0.14 0.12 0.12 -0.10 12 1 0.00 0.00 0.05 -0.06 -0.05 0.68 0.14 -0.01 0.01 13 1 0.01 -0.05 0.01 0.08 -0.65 0.15 0.12 0.04 0.04 14 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.49 0.47 0.08 -0.04 -0.03 -0.01 0.03 -0.04 -0.02 16 1 -0.23 0.04 -0.17 0.02 0.00 0.01 0.08 -0.01 0.04 17 1 0.15 0.01 0.65 -0.01 0.00 -0.05 0.03 -0.05 -0.01 37 38 39 A A A Frequencies -- 1844.9622 3077.7295 3078.2530 Red. masses -- 11.2169 1.0295 1.0295 Frc consts -- 22.4956 5.7455 5.7476 IR Inten -- 254.5864 36.6272 19.1356 Raman Activ -- 4.6610 51.5632 164.0724 Depolar (P) -- 0.1960 0.0217 0.0037 Depolar (U) -- 0.3277 0.0426 0.0073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 3 1 0.24 0.05 0.05 0.00 0.01 0.00 0.01 -0.03 -0.01 4 6 0.01 -0.20 0.22 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.02 0.12 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.41 0.34 0.47 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.25 -0.23 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.03 0.02 11 1 0.05 0.05 -0.04 -0.09 0.03 -0.07 0.35 -0.12 0.25 12 1 0.06 0.00 0.00 0.03 -0.16 -0.02 -0.12 0.59 0.06 13 1 0.05 0.02 0.02 -0.02 0.04 0.16 0.09 -0.15 -0.58 14 6 0.02 0.00 0.01 0.04 0.00 0.02 0.01 0.00 0.00 15 1 -0.10 0.08 0.04 0.02 0.11 -0.57 0.01 0.03 -0.15 16 1 -0.17 0.03 -0.09 -0.06 0.37 0.23 -0.02 0.10 0.06 17 1 -0.06 0.12 0.00 -0.45 -0.42 0.13 -0.12 -0.11 0.04 40 41 42 A A A Frequencies -- 3090.7061 3140.2928 3154.2841 Red. masses -- 1.0597 1.1040 1.1077 Frc consts -- 5.9643 6.4147 6.4933 IR Inten -- 1.2200 1.0756 19.3580 Raman Activ -- 75.6408 57.7173 47.2584 Depolar (P) -- 0.0806 0.7306 0.7500 Depolar (U) -- 0.1491 0.8443 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.05 0.01 -0.06 -0.07 0.00 0.00 0.00 2 1 0.04 0.06 0.75 0.04 0.03 0.64 0.00 0.00 0.00 3 1 0.11 -0.61 -0.18 -0.13 0.72 0.20 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 13 1 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 -0.07 15 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.11 0.70 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.04 17 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.49 -0.47 0.13 43 44 45 A A A Frequencies -- 3154.6817 3184.9896 3185.7645 Red. masses -- 1.1078 1.1073 1.1074 Frc consts -- 6.4957 6.6179 6.6220 IR Inten -- 19.3869 16.3902 16.1863 Raman Activ -- 42.8140 66.7777 75.3369 Depolar (P) -- 0.7499 0.6853 0.6529 Depolar (U) -- 0.8571 0.8133 0.7900 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.07 0.06 0.00 0.00 0.00 -0.06 0.04 -0.06 11 1 -0.01 0.01 0.01 0.01 0.00 0.01 0.69 -0.24 0.50 12 1 0.14 -0.69 -0.05 0.00 -0.01 0.00 0.06 -0.31 -0.04 13 1 0.09 -0.16 -0.68 0.00 0.00 0.00 -0.05 0.09 0.29 14 6 0.00 0.00 0.00 0.00 0.07 0.06 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.02 0.08 -0.34 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.12 -0.75 -0.46 0.00 0.01 0.01 17 1 -0.01 -0.01 0.00 -0.20 -0.18 0.07 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 132.04226 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 456.114912204.803472335.72916 X 0.99993 -0.01108 -0.00277 Y 0.01097 0.99922 -0.03791 Z 0.00318 0.03788 0.99928 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18989 0.03928 0.03708 Rotational constants (GHZ): 3.95677 0.81855 0.77267 Zero-point vibrational energy 352041.7 (Joules/Mol) 84.13999 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.96 83.45 128.45 192.42 192.97 (Kelvin) 241.63 288.96 385.16 417.83 532.87 583.83 840.82 867.23 996.31 1134.96 1252.97 1326.23 1389.94 1488.08 1530.65 1701.11 1704.99 1705.67 1749.64 1755.97 1782.99 1894.83 1972.74 2121.14 2147.86 2149.75 2177.40 2177.53 2191.95 2193.12 2635.45 2654.49 4428.16 4428.91 4446.83 4518.18 4538.31 4538.88 4582.48 4583.60 Zero-point correction= 0.134086 (Hartree/Particle) Thermal correction to Energy= 0.144342 Thermal correction to Enthalpy= 0.145286 Thermal correction to Gibbs Free Energy= 0.096468 Sum of electronic and zero-point Energies= -496.122007 Sum of electronic and thermal Energies= -496.111752 Sum of electronic and thermal Enthalpies= -496.110807 Sum of electronic and thermal Free Energies= -496.159625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.576 33.569 102.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 29.242 Vibrational 88.798 27.608 32.957 Vibration 1 0.593 1.986 6.917 Vibration 2 0.596 1.974 4.524 Vibration 3 0.602 1.957 3.676 Vibration 4 0.613 1.920 2.892 Vibration 5 0.613 1.919 2.886 Vibration 6 0.625 1.882 2.458 Vibration 7 0.638 1.839 2.125 Vibration 8 0.673 1.732 1.611 Vibration 9 0.686 1.692 1.472 Vibration 10 0.742 1.533 1.078 Vibration 11 0.771 1.458 0.942 Vibration 12 0.941 1.065 0.477 Vibration 13 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.424522D-44 -44.372100 -102.170536 Total V=0 0.200850D+18 17.302872 39.841335 Vib (Bot) 0.129746D-57 -57.886904 -133.289523 Vib (Bot) 1 0.119433D+02 1.077126 2.480174 Vib (Bot) 2 0.356119D+01 0.551596 1.270096 Vib (Bot) 3 0.230328D+01 0.362346 0.834332 Vib (Bot) 4 0.152289D+01 0.182668 0.420608 Vib (Bot) 5 0.151843D+01 0.181396 0.417680 Vib (Bot) 6 0.120076D+01 0.079455 0.182951 Vib (Bot) 7 0.992489D+00 -0.003274 -0.007540 Vib (Bot) 8 0.722767D+00 -0.141002 -0.324669 Vib (Bot) 9 0.658353D+00 -0.181541 -0.418014 Vib (Bot) 10 0.491445D+00 -0.308525 -0.710406 Vib (Bot) 11 0.437373D+00 -0.359148 -0.826969 Vib (Bot) 12 0.259602D+00 -0.585691 -1.348604 Vib (Bot) 13 0.247026D+00 -0.607258 -1.398264 Vib (V=0) 0.613858D+04 3.788068 8.722349 Vib (V=0) 1 0.124538D+02 1.095302 2.522026 Vib (V=0) 2 0.409612D+01 0.612373 1.410041 Vib (V=0) 3 0.285692D+01 0.455898 1.049745 Vib (V=0) 4 0.210287D+01 0.322812 0.743302 Vib (V=0) 5 0.209864D+01 0.321938 0.741289 Vib (V=0) 6 0.180070D+01 0.255441 0.588174 Vib (V=0) 7 0.161132D+01 0.207182 0.477054 Vib (V=0) 8 0.137886D+01 0.139520 0.321256 Vib (V=0) 9 0.132670D+01 0.122772 0.282693 Vib (V=0) 10 0.120108D+01 0.079573 0.183224 Vib (V=0) 11 0.116430D+01 0.066065 0.152120 Vib (V=0) 12 0.106338D+01 0.026687 0.061449 Vib (V=0) 13 0.105769D+01 0.024360 0.056090 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596382D+08 7.775525 17.903807 Rotational 0.548630D+06 5.739280 13.215180 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001549 0.000002998 -0.000000614 2 1 0.000000128 0.000002709 -0.000004591 3 1 0.000002746 -0.000002676 -0.000005270 4 6 0.000002948 -0.000004358 -0.000000556 5 8 -0.000003400 0.000002351 0.000001286 6 8 0.000001160 0.000004557 0.000001259 7 6 0.000000651 -0.000001963 -0.000007577 8 8 0.000001686 -0.000004204 0.000000957 9 8 0.000001725 -0.000001826 0.000004633 10 6 -0.000003698 0.000000436 -0.000000409 11 1 -0.000000670 0.000005567 -0.000000557 12 1 -0.000002280 0.000004740 0.000003018 13 1 -0.000000686 0.000001743 0.000001440 14 6 -0.000001283 -0.000002663 0.000000775 15 1 -0.000000319 -0.000003772 0.000002944 16 1 -0.000001354 -0.000000686 0.000002762 17 1 0.000001097 -0.000002953 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007577 RMS 0.000002817 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000003( 18) -0.000001( 35) 2 H 0.000000( 2) 0.000003( 19) -0.000005( 36) 3 H 0.000003( 3) -0.000003( 20) -0.000005( 37) 4 C 0.000003( 4) -0.000004( 21) -0.000001( 38) 5 O -0.000003( 5) 0.000002( 22) 0.000001( 39) 6 O 0.000001( 6) 0.000005( 23) 0.000001( 40) 7 C 0.000001( 7) -0.000002( 24) -0.000008( 41) 8 O 0.000002( 8) -0.000004( 25) 0.000001( 42) 9 O 0.000002( 9) -0.000002( 26) 0.000005( 43) 10 C -0.000004( 10) 0.000000( 27) 0.000000( 44) 11 H -0.000001( 11) 0.000006( 28) -0.000001( 45) 12 H -0.000002( 12) 0.000005( 29) 0.000003( 46) 13 H -0.000001( 13) 0.000002( 30) 0.000001( 47) 14 C -0.000001( 14) -0.000003( 31) 0.000001( 48) 15 H 0.000000( 15) -0.000004( 32) 0.000003( 49) 16 H -0.000001( 16) -0.000001( 33) 0.000003( 50) 17 H 0.000001( 17) -0.000003( 34) 0.000001( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000007577 RMS 0.000002817 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 --- 0.00006 0.00048 0.00077 0.00154 0.00254 Eigenvalues --- 0.00461 0.00869 0.01029 0.01947 0.02599 Eigenvalues --- 0.03210 0.04266 0.05600 0.07391 0.07721 Eigenvalues --- 0.09320 0.09475 0.09743 0.10241 0.12427 Eigenvalues --- 0.12607 0.13471 0.13765 0.16305 0.16630 Eigenvalues --- 0.18587 0.26099 0.29329 0.31853 0.35987 Eigenvalues --- 0.41000 0.45111 0.55632 0.63681 0.67092 Eigenvalues --- 0.73709 0.81700 0.82455 0.82654 0.84233 Eigenvalues --- 0.87159 0.87712 0.89450 1.69593 1.72028 Angle between quadratic step and forces= 80.03 degrees. Linear search not attempted -- first point. TrRot= 0.000087 0.000875 -0.000928 1.711049 0.000964 -1.711027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.65750 0.00000 0.00000 -0.00117 -0.00106 0.65645 Y1 -1.96770 0.00000 0.00000 0.00234 0.00332 -1.96438 Z1 0.10382 0.00000 0.00000 -0.01074 -0.00970 0.09412 X2 0.93257 0.00000 0.00000 -0.00613 -0.00574 0.92683 Y2 -2.87801 0.00000 0.00000 0.00849 0.00772 -2.87028 Z2 -1.73260 0.00000 0.00000 -0.01459 -0.01265 -1.74525 X3 1.44176 0.00000 0.00000 0.00243 0.00238 1.44414 Y3 -3.20689 0.00000 0.00000 -0.00279 -0.00041 -3.20730 Z3 1.56098 -0.00001 0.00000 -0.01709 -0.01476 1.54622 X4 2.09086 0.00000 0.00000 -0.00014 -0.00008 2.09078 Y4 0.52598 0.00000 0.00000 0.00174 0.00279 0.52877 Z4 0.14028 0.00000 0.00000 -0.00708 -0.00823 0.13205 X5 1.27804 0.00000 0.00000 -0.00400 -0.00409 1.27395 Y5 2.51425 0.00000 0.00000 0.00425 0.00602 2.52027 Z5 0.92152 0.00000 0.00000 -0.01753 -0.02069 0.90083 X6 4.44306 0.00000 0.00000 0.00532 0.00551 4.44857 Y6 0.20230 0.00000 0.00000 -0.00189 -0.00166 0.20064 Z6 -0.78559 0.00000 0.00000 0.00807 0.00755 -0.77804 X7 -2.13295 0.00000 0.00000 0.00048 0.00052 -2.13243 Y7 -1.58376 0.00000 0.00000 0.00232 0.00375 -1.58001 Z7 0.63975 -0.00001 0.00000 -0.00243 -0.00213 0.63762 X8 -3.18277 0.00000 0.00000 0.00789 0.00768 -3.17509 Y8 -2.14377 0.00000 0.00000 0.00820 0.01148 -2.13228 Z8 2.59075 0.00000 0.00000 0.00328 0.00396 2.59471 X9 -3.29638 0.00000 0.00000 -0.00726 -0.00698 -3.30335 Y9 -0.54474 0.00000 0.00000 -0.00455 -0.00506 -0.54981 Z9 -1.37284 0.00000 0.00000 -0.00141 -0.00226 -1.37510 X10 6.01233 0.00000 0.00000 0.00599 0.00613 6.01846 Y10 2.42353 0.00000 0.00000 -0.00240 -0.00211 2.42142 Z10 -0.76842 0.00000 0.00000 0.01075 0.00832 -0.76011 X11 7.81815 0.00000 0.00000 0.00972 0.00997 7.82812 Y11 1.82692 0.00001 0.00000 -0.00480 -0.00522 1.82170 Z11 -1.56022 0.00000 0.00000 0.02105 0.01944 -1.54077 X12 5.16623 0.00000 0.00000 0.01225 0.01251 5.17874 Y12 3.91304 0.00000 0.00000 -0.00464 -0.00548 3.90757 Z12 -1.92226 0.00000 0.00000 0.00328 -0.00068 -1.92295 X13 6.25633 0.00000 0.00000 -0.00324 -0.00338 6.25295 Y13 3.12164 0.00000 0.00000 0.00181 0.00394 3.12558 Z13 1.16023 0.00000 0.00000 0.01040 0.00733 1.16756 X14 -5.93141 0.00000 0.00000 -0.00620 -0.00597 -5.93738 Y14 0.01858 0.00000 0.00000 -0.00451 -0.00474 0.01384 Z14 -1.02441 0.00000 0.00000 0.00658 0.00484 -1.01957 X15 -6.17747 0.00000 0.00000 -0.00104 -0.00106 -6.17852 Y15 1.36369 0.00000 0.00000 -0.00018 0.00106 1.36475 Z15 0.52329 0.00000 0.00000 0.00363 0.00057 0.52386 X16 -6.56038 0.00000 0.00000 -0.01303 -0.01259 -6.57296 Y16 0.83892 0.00000 0.00000 -0.00990 -0.01185 0.82707 Z16 -2.80644 0.00000 0.00000 0.00652 0.00391 -2.80253 X17 -6.99077 0.00000 0.00000 -0.00397 -0.00376 -6.99453 Y17 -1.70342 0.00000 0.00000 -0.00371 -0.00355 -1.70697 Z17 -0.59986 0.00000 0.00000 0.01542 0.01518 -0.58467 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 05:35:06 2011.