Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 296. 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 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------------------ tert-Butyl hydroperoxide((CH3)3COOH) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.127 0.25127 0.2682 C -0.15064 0.31248 1.80017 H 0.86327 0.24845 2.20845 H -0.74177 -0.51326 2.20828 H -0.59824 1.25615 2.12921 C 0.76343 1.3521 -0.3194 H 1.77574 1.2901 0.09646 H 0.8238 1.25965 -1.40782 H 0.35857 2.3428 -0.08554 C -1.54386 0.29402 -0.31309 H -1.51797 0.16813 -1.39872 H -2.15321 -0.50968 0.11313 H -2.02402 1.25271 -0.0862 O 0.54097 -1.29785 -1.39682 H 1.50585 -1.25809 -1.52062 O 0.46608 -1.05166 0.03784 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 -0.126995 0.251268 0.268196 2 6 0 -0.150639 0.312484 1.800165 3 1 0 0.863267 0.248446 2.208450 4 1 0 -0.741772 -0.513263 2.208282 5 1 0 -0.598238 1.256152 2.129214 6 6 0 0.763427 1.352100 -0.319401 7 1 0 1.775740 1.290105 0.096460 8 1 0 0.823800 1.259647 -1.407820 9 1 0 0.358567 2.342798 -0.085544 10 6 0 -1.543860 0.294015 -0.313094 11 1 0 -1.517971 0.168133 -1.398717 12 1 0 -2.153207 -0.509676 0.113128 13 1 0 -2.024024 1.252705 -0.086203 14 8 0 0.540974 -1.297855 -1.396823 15 1 0 1.505847 -1.258093 -1.520618 16 8 0 0.466075 -1.051665 0.037844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533374 0.000000 3 H 2.178351 1.094898 0.000000 4 H 2.174027 1.094466 1.776612 0.000000 5 H 2.166852 1.095047 1.777005 1.776988 0.000000 6 C 1.532955 2.531576 2.760081 3.483444 2.803400 7 H 2.174644 2.751234 2.525502 3.748306 3.125542 8 H 2.174827 3.483938 3.755196 4.320929 3.812193 9 H 2.176098 2.817333 3.146973 3.824849 2.646021 10 C 1.532068 2.531259 3.486333 2.766293 2.790121 11 H 2.172631 3.481851 4.323008 3.751964 3.804733 12 H 2.169934 2.744507 3.750231 2.526229 3.098496 13 H 2.174212 2.819925 3.822358 3.166619 2.634568 14 O 2.370285 3.645854 3.936104 3.906124 4.500410 15 H 2.853804 4.029672 4.072901 4.417155 4.906106 16 O 1.449975 2.312361 2.561167 2.541568 3.291292 6 7 8 9 10 6 C 0.000000 7 H 1.096158 0.000000 8 H 1.094006 1.780443 0.000000 9 H 1.095483 1.774730 1.771461 0.000000 10 C 2.538337 3.489939 2.781490 2.805088 0.000000 11 H 2.787736 3.787203 2.583675 3.158320 1.093204 12 H 3.487125 4.321587 3.782375 3.805928 1.094938 13 H 2.798954 3.804336 3.139558 2.620123 1.095958 14 O 2.869247 3.232967 2.573116 3.873897 2.838142 15 H 2.967695 3.030032 2.610924 4.042537 3.628755 16 O 2.448290 2.683755 2.749559 3.398405 2.444146 11 12 13 14 15 11 H 0.000000 12 H 1.774437 0.000000 13 H 1.776255 1.778316 0.000000 14 O 2.527524 3.187442 3.847376 0.000000 15 H 3.345512 4.076509 4.563074 0.973594 0.000000 16 O 2.736431 2.675828 3.395012 1.457563 1.884819 16 16 O 0.000000 Stoichiometry C4H10O2 Framework group C1[X(C4H10O2)] Deg. of freedom 42 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 -0.387167 0.000231 0.035971 2 6 0 -1.583899 -0.151901 -0.910561 3 1 0 -1.542401 -1.109093 -1.440527 4 1 0 -1.592886 0.654324 -1.650681 5 1 0 -2.518120 -0.110991 -0.340749 6 6 0 -0.310929 -1.165147 1.028964 7 1 0 -0.276815 -2.122353 0.495902 8 1 0 0.581184 -1.079744 1.656410 9 1 0 -1.187658 -1.171431 1.685766 10 6 0 -0.409889 1.355816 0.749487 11 1 0 0.488954 1.485002 1.358163 12 1 0 -0.450939 2.169150 0.017578 13 1 0 -1.285915 1.431609 1.403672 14 8 0 1.973132 0.106539 -0.153601 15 1 0 2.339950 -0.789991 -0.251393 16 8 0 0.726362 -0.055348 -0.891062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4217581 2.7551528 2.7511359 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.731640089239 0.000436408034 0.067975606765 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 -0.731640089239 0.000436408034 0.067975606765 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 -0.731640089239 0.000436408034 0.067975606765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.731640089239 0.000436408034 0.067975606765 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.993136126004 -0.287051339655 -1.720711571059 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.993136126004 -0.287051339655 -1.720711571059 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.993136126004 -0.287051339655 -1.720711571059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.993136126004 -0.287051339655 -1.720711571059 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.914715695466 -2.095881494303 -2.722201541845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.914715695466 -2.095881494303 -2.722201541845 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.010119046491 1.236492777241 -3.119334979758 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.010119046491 1.236492777241 -3.119334979758 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -4.758557077513 -0.209742792780 -0.643922515166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -4.758557077513 -0.209742792780 -0.643922515166 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -0.587570730386 -2.201809045320 1.944459300773 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -0.587570730386 -2.201809045320 1.944459300773 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -0.587570730386 -2.201809045320 1.944459300773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -0.587570730386 -2.201809045320 1.944459300773 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.523103690760 -4.010666077403 0.937118350601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -0.523103690760 -4.010666077403 0.937118350601 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 1.098279018943 -2.040419923366 3.130161365850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 1.098279018943 -2.040419923366 3.130161365850 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -2.244349147315 -2.213683156831 3.185636670718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 -2.244349147315 -2.213683156831 3.185636670718 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 -0.774578393326 2.562120124670 1.416325219869 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 26 SP 3 bf 59 - 62 -0.774578393326 2.562120124670 1.416325219869 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 27 SP 1 bf 63 - 66 -0.774578393326 2.562120124670 1.416325219869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 -0.774578393326 2.562120124670 1.416325219869 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 0.923989400858 2.806246303321 2.566556904109 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 0.923989400858 2.806246303321 2.566556904109 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -0.852151108381 4.099099310149 0.033218143831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -0.852151108381 4.099099310149 0.033218143831 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -2.430027525921 2.705348033653 2.652556168584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -2.430027525921 2.705348033653 2.652556168584 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 35 S 6 bf 79 - 79 3.728679186564 0.201329473880 -0.290264636752 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 O14 Shell 36 SP 3 bf 80 - 83 3.728679186564 0.201329473880 -0.290264636752 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 O14 Shell 37 SP 1 bf 84 - 87 3.728679186564 0.201329473880 -0.290264636752 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 38 D 1 bf 88 - 93 3.728679186564 0.201329473880 -0.290264636752 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 4.421865265598 -1.492867465563 -0.475063313294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 4.421865265598 -1.492867465563 -0.475063313294 0.1612777588D+00 0.1000000000D+01 Atom O16 Shell 41 S 6 bf 96 - 96 1.372626018459 -0.104592273942 -1.683862437212 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 O16 Shell 42 SP 3 bf 97 - 100 1.372626018459 -0.104592273942 -1.683862437212 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 O16 Shell 43 SP 1 bf 101 - 104 1.372626018459 -0.104592273942 -1.683862437212 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 44 D 1 bf 105 - 110 1.372626018459 -0.104592273942 -1.683862437212 0.8000000000D+00 0.1000000000D+01 There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4908821746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -308.802154707 A.U. after 14 cycles Convg = 0.2254D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 51.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19341 -19.19134 -10.24335 -10.17853 -10.17602 Alpha occ. eigenvalues -- -10.16942 -1.10139 -0.90795 -0.77421 -0.69193 Alpha occ. eigenvalues -- -0.68824 -0.55869 -0.50451 -0.47219 -0.45416 Alpha occ. eigenvalues -- -0.43632 -0.41101 -0.38790 -0.38460 -0.37098 Alpha occ. eigenvalues -- -0.36687 -0.34632 -0.32977 -0.28784 -0.25447 Alpha virt. eigenvalues -- 0.03107 0.07520 0.10936 0.12489 0.14876 Alpha virt. eigenvalues -- 0.15462 0.16465 0.16971 0.19425 0.19778 Alpha virt. eigenvalues -- 0.21173 0.22404 0.22653 0.25855 0.26093 Alpha virt. eigenvalues -- 0.50089 0.50188 0.54476 0.56832 0.57579 Alpha virt. eigenvalues -- 0.60071 0.64779 0.69274 0.69703 0.73404 Alpha virt. eigenvalues -- 0.73691 0.79004 0.82760 0.85684 0.88695 Alpha virt. eigenvalues -- 0.89116 0.89478 0.90181 0.91893 0.92967 Alpha virt. eigenvalues -- 0.94153 0.94687 0.96311 0.98614 0.99867 Alpha virt. eigenvalues -- 1.03351 1.07373 1.13201 1.17620 1.31374 Alpha virt. eigenvalues -- 1.36509 1.37517 1.41802 1.47566 1.58010 Alpha virt. eigenvalues -- 1.61591 1.68984 1.72129 1.72783 1.79862 Alpha virt. eigenvalues -- 1.82997 1.86368 1.87623 1.92772 1.98686 Alpha virt. eigenvalues -- 2.04336 2.08582 2.10685 2.15058 2.22332 Alpha virt. eigenvalues -- 2.22944 2.25519 2.26410 2.29163 2.33095 Alpha virt. eigenvalues -- 2.34661 2.38128 2.49713 2.58721 2.62588 Alpha virt. eigenvalues -- 2.73199 2.75414 2.85989 3.09520 3.58993 Alpha virt. eigenvalues -- 3.86418 4.18207 4.30277 4.31578 4.64741 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19341 -19.19134 -10.24335 -10.17853 -10.17602 1 1 C 1S 0.00001 0.00000 0.99341 -0.00174 -0.00168 2 2S 0.00012 0.00011 0.05017 -0.00007 -0.00014 3 2PX 0.00005 0.00020 0.00047 0.00005 -0.00004 4 2PY 0.00000 -0.00002 -0.00004 0.00001 0.00006 5 2PZ 0.00008 -0.00023 -0.00037 0.00006 -0.00002 6 3S 0.00012 -0.00125 -0.02570 0.00277 0.00295 7 3PX -0.00064 -0.00053 -0.00032 -0.00134 0.00030 8 3PY 0.00029 0.00006 0.00002 -0.00018 -0.00159 9 3PZ -0.00052 0.00090 0.00013 -0.00120 0.00112 10 4XX -0.00009 0.00019 -0.00822 -0.00021 -0.00013 11 4YY 0.00002 0.00006 -0.00833 -0.00008 -0.00027 12 4ZZ 0.00000 0.00018 -0.00828 -0.00025 -0.00021 13 4XY 0.00001 -0.00001 0.00000 -0.00002 0.00001 14 4XZ 0.00003 -0.00013 -0.00002 -0.00010 -0.00001 15 4YZ 0.00000 0.00001 0.00000 -0.00003 0.00013 16 2 C 1S 0.00001 0.00001 0.00156 0.99293 0.00158 17 2S 0.00004 0.00017 -0.00020 0.05025 -0.00021 18 2PX -0.00003 0.00010 0.00004 0.00011 -0.00003 19 2PY -0.00001 0.00000 0.00001 0.00001 0.00010 20 2PZ -0.00002 -0.00002 0.00005 0.00012 -0.00011 21 3S -0.00061 0.00022 0.00572 -0.01706 0.00101 22 3PX -0.00016 -0.00042 0.00222 -0.00086 0.00006 23 3PY -0.00007 0.00003 0.00024 -0.00010 -0.00050 24 3PZ -0.00014 0.00027 0.00142 -0.00063 0.00056 25 4XX -0.00001 -0.00010 -0.00027 -0.00916 -0.00011 26 4YY 0.00001 0.00001 -0.00008 -0.00907 -0.00010 27 4ZZ 0.00000 0.00000 -0.00020 -0.00912 -0.00008 28 4XY -0.00001 0.00000 -0.00003 -0.00001 0.00001 29 4XZ 0.00000 0.00001 -0.00017 -0.00009 0.00004 30 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00003 31 3 H 1S 0.00001 0.00008 -0.00021 -0.00002 -0.00008 32 2S 0.00001 0.00000 -0.00010 0.00272 -0.00035 33 4 H 1S 0.00001 0.00008 -0.00021 -0.00001 0.00000 34 2S 0.00005 -0.00002 -0.00010 0.00272 0.00041 35 5 H 1S 0.00002 -0.00003 -0.00016 -0.00003 -0.00009 36 2S 0.00004 -0.00040 0.00001 0.00269 -0.00032 37 6 C 1S 0.00000 0.00002 0.00145 -0.00172 0.99291 38 2S -0.00001 0.00014 -0.00037 -0.00040 0.05018 39 2PX 0.00003 0.00003 -0.00004 0.00012 -0.00006 40 2PY 0.00003 0.00001 0.00007 -0.00001 0.00006 41 2PZ -0.00004 -0.00003 -0.00002 0.00010 -0.00002 42 3S 0.00037 -0.00032 0.00639 0.00116 -0.01691 43 3PX 0.00006 -0.00014 0.00035 -0.00063 0.00019 44 3PY 0.00016 -0.00016 0.00202 -0.00001 -0.00074 45 3PZ 0.00008 0.00008 -0.00205 -0.00052 0.00057 46 4XX 0.00001 0.00001 -0.00013 -0.00008 -0.00910 47 4YY 0.00003 0.00000 -0.00027 -0.00008 -0.00918 48 4ZZ 0.00001 0.00000 -0.00021 -0.00005 -0.00917 49 4XY 0.00002 0.00000 0.00004 0.00000 0.00000 50 4XZ -0.00001 0.00004 -0.00003 0.00004 -0.00001 51 4YZ 0.00001 0.00003 0.00013 -0.00003 0.00008 52 7 H 1S -0.00003 0.00005 -0.00027 -0.00010 -0.00004 53 2S 0.00014 -0.00003 -0.00020 -0.00038 0.00268 54 8 H 1S 0.00003 0.00001 -0.00023 0.00001 -0.00004 55 2S -0.00021 0.00015 -0.00031 0.00038 0.00265 56 9 H 1S -0.00002 0.00002 -0.00017 -0.00009 -0.00003 57 2S -0.00006 -0.00012 0.00011 -0.00035 0.00280 58 10 C 1S 0.00001 0.00002 0.00132 -0.00052 -0.00068 59 2S 0.00004 0.00014 -0.00038 -0.00034 -0.00032 60 2PX 0.00008 0.00003 -0.00003 0.00011 -0.00001 61 2PY -0.00003 -0.00002 -0.00007 0.00004 0.00012 62 2PZ -0.00007 -0.00003 -0.00001 0.00010 -0.00008 63 3S 0.00007 -0.00027 0.00639 0.00115 0.00103 64 3PX -0.00010 -0.00015 0.00050 -0.00062 -0.00001 65 3PY 0.00006 0.00014 -0.00238 -0.00016 -0.00063 66 3PZ 0.00054 0.00005 -0.00155 -0.00049 0.00042 67 4XX 0.00004 0.00000 -0.00012 -0.00009 -0.00011 68 4YY 0.00002 -0.00002 -0.00032 -0.00007 -0.00002 69 4ZZ 0.00001 0.00001 -0.00016 -0.00007 -0.00007 70 4XY -0.00001 0.00001 -0.00003 0.00001 0.00000 71 4XZ -0.00003 0.00004 -0.00001 0.00004 0.00000 72 4YZ -0.00003 -0.00002 -0.00010 0.00003 -0.00001 73 11 H 1S 0.00013 0.00001 -0.00022 0.00001 -0.00008 74 2S -0.00047 0.00014 -0.00032 0.00038 -0.00030 75 12 H 1S 0.00003 0.00005 -0.00026 -0.00010 0.00001 76 2S 0.00017 -0.00004 -0.00020 -0.00036 0.00041 77 13 H 1S -0.00005 0.00001 -0.00017 -0.00009 -0.00009 78 2S -0.00026 -0.00012 0.00009 -0.00036 -0.00032 79 14 O 1S 0.99271 -0.01863 -0.00007 -0.00004 -0.00001 80 2S 0.02611 -0.00044 -0.00037 -0.00021 -0.00005 81 2PX -0.00033 -0.00023 0.00012 0.00001 0.00004 82 2PY -0.00094 0.00001 0.00002 0.00001 0.00005 83 2PZ -0.00048 -0.00015 -0.00001 0.00000 0.00000 84 3S 0.00993 -0.00066 0.00130 0.00108 0.00010 85 3PX -0.00007 0.00007 -0.00059 -0.00047 0.00001 86 3PY 0.00011 -0.00012 -0.00011 -0.00012 -0.00015 87 3PZ 0.00016 0.00007 0.00012 -0.00024 -0.00002 88 4XX -0.00778 0.00048 -0.00002 -0.00002 -0.00006 89 4YY -0.00778 0.00014 -0.00033 -0.00014 -0.00002 90 4ZZ -0.00774 0.00028 -0.00024 -0.00013 -0.00006 91 4XY -0.00002 0.00005 0.00001 0.00001 0.00002 92 4XZ -0.00008 0.00025 -0.00008 0.00007 0.00001 93 4YZ -0.00002 0.00004 0.00001 0.00001 -0.00002 94 15 H 1S 0.00042 -0.00002 -0.00002 -0.00006 -0.00008 95 2S -0.00111 -0.00022 -0.00014 -0.00004 -0.00002 96 16 O 1S 0.01861 0.99268 -0.00018 0.00000 -0.00004 97 2S 0.00056 0.02597 -0.00054 -0.00003 -0.00020 98 2PX 0.00022 0.00026 0.00007 0.00011 0.00002 99 2PY 0.00006 0.00009 0.00000 0.00001 0.00003 100 2PZ 0.00013 0.00098 -0.00005 0.00005 -0.00008 101 3S -0.00043 0.01072 0.00489 -0.00029 0.00050 102 3PX -0.00012 -0.00073 -0.00125 -0.00089 -0.00005 103 3PY -0.00017 0.00000 0.00001 -0.00009 -0.00001 104 3PZ 0.00011 0.00004 0.00069 -0.00043 0.00020 105 4XX 0.00014 -0.00796 -0.00069 0.00009 -0.00017 106 4YY -0.00014 -0.00783 -0.00022 -0.00006 -0.00014 107 4ZZ 0.00001 -0.00794 -0.00058 -0.00005 -0.00011 108 4XY 0.00003 -0.00001 0.00001 0.00000 -0.00001 109 4XZ 0.00017 -0.00006 0.00026 -0.00004 -0.00005 110 4YZ 0.00003 -0.00001 -0.00003 0.00000 -0.00009 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.16942 -1.10139 -0.90795 -0.77421 -0.69193 1 1 C 1S -0.00155 -0.04133 0.09301 0.10178 0.00162 2 2S -0.00013 0.08443 -0.18296 -0.19630 -0.00405 3 2PX -0.00003 0.05085 -0.04979 0.08964 -0.09059 4 2PY -0.00007 -0.00233 0.00404 0.00067 0.05570 5 2PZ -0.00001 -0.03364 0.05929 -0.06962 -0.12617 6 3S 0.00297 -0.00354 -0.08998 -0.17976 -0.00021 7 3PX 0.00019 -0.01940 0.00974 0.00933 -0.01818 8 3PY 0.00179 0.00329 -0.00066 0.00175 0.01172 9 3PZ 0.00073 0.00738 -0.00832 -0.01170 -0.02995 10 4XX -0.00013 0.00642 -0.00146 0.00946 0.00715 11 4YY -0.00032 -0.00430 0.00733 -0.00410 -0.00776 12 4ZZ -0.00017 0.00141 -0.00219 0.00348 0.00078 13 4XY 0.00001 -0.00040 0.00055 -0.00055 0.00196 14 4XZ 0.00000 -0.00854 0.00974 -0.01208 0.00744 15 4YZ -0.00011 0.00045 -0.00080 0.00082 0.00744 16 2 C 1S 0.00039 -0.00776 0.03680 0.08828 -0.14570 17 2S -0.00028 0.01365 -0.06818 -0.16826 0.28104 18 2PX -0.00003 0.01143 -0.03387 -0.01994 -0.00826 19 2PY -0.00012 0.00085 -0.00301 -0.00428 0.01227 20 2PZ -0.00008 0.00400 -0.01522 -0.03881 -0.01535 21 3S 0.00105 0.00851 -0.05073 -0.13626 0.27197 22 3PX 0.00004 0.00711 -0.00866 0.00570 -0.00744 23 3PY 0.00064 -0.00094 -0.00056 -0.00094 0.00484 24 3PZ 0.00042 -0.00391 -0.00058 -0.01011 -0.00642 25 4XX -0.00010 0.00261 -0.00345 0.00012 -0.00172 26 4YY -0.00008 -0.00011 0.00111 0.00096 0.00176 27 4ZZ -0.00008 -0.00017 0.00001 -0.00229 -0.00136 28 4XY 0.00000 0.00021 -0.00057 -0.00029 0.00045 29 4XZ 0.00004 0.00140 -0.00321 -0.00257 -0.00420 30 4YZ 0.00004 0.00000 -0.00026 -0.00053 0.00004 31 3 H 1S 0.00000 0.00250 -0.01684 -0.04696 0.09668 32 2S 0.00041 -0.00023 -0.00246 -0.00822 0.02410 33 4 H 1S -0.00008 0.00254 -0.01700 -0.04621 0.10610 34 2S -0.00038 0.00047 -0.00214 -0.00742 0.02720 35 5 H 1S -0.00009 0.00220 -0.01384 -0.05598 0.09896 36 2S -0.00030 0.00146 -0.00001 -0.00966 0.02484 37 6 C 1S 0.00056 -0.00815 0.02751 0.09596 0.13329 38 2S -0.00026 0.01490 -0.05188 -0.18263 -0.25619 39 2PX 0.00001 0.00435 -0.00055 0.01429 -0.01526 40 2PY -0.00014 0.00828 -0.02019 -0.03566 0.00176 41 2PZ -0.00005 -0.00951 0.02306 0.02011 -0.01735 42 3S 0.00102 0.01175 -0.03347 -0.14326 -0.24940 43 3PX -0.00009 0.00451 -0.00145 0.00655 -0.00693 44 3PY 0.00072 0.00292 -0.00065 -0.00277 0.00325 45 3PZ 0.00029 -0.00534 0.00098 -0.00019 -0.00842 46 4XX -0.00012 0.00025 0.00129 0.00056 -0.00164 47 4YY -0.00003 0.00152 -0.00205 -0.00179 0.00109 48 4ZZ -0.00008 0.00173 -0.00273 0.00041 0.00168 49 4XY -0.00001 0.00101 -0.00020 0.00141 -0.00130 50 4XZ 0.00001 -0.00071 0.00003 -0.00113 0.00105 51 4YZ -0.00001 -0.00189 0.00344 0.00183 -0.00332 52 7 H 1S 0.00001 0.00273 -0.01321 -0.05158 -0.08701 53 2S 0.00042 0.00192 -0.00167 -0.00912 -0.02179 54 8 H 1S -0.00009 0.00380 -0.00999 -0.05285 -0.09878 55 2S -0.00030 0.00289 0.00274 -0.01288 -0.02536 56 9 H 1S -0.00009 0.00212 -0.01097 -0.05913 -0.08973 57 2S -0.00034 -0.00007 0.00132 -0.01304 -0.02367 58 10 C 1S 0.99291 -0.00785 0.02745 0.08783 0.00888 59 2S 0.05019 0.01438 -0.05262 -0.16670 -0.01720 60 2PX -0.00007 0.00481 -0.00307 0.01221 -0.01696 61 2PY -0.00011 -0.00946 0.02488 0.04113 0.01205 62 2PZ -0.00002 -0.00731 0.01831 0.01113 -0.02295 63 3S -0.01692 0.00908 -0.03049 -0.13096 -0.01670 64 3PX 0.00011 0.00433 -0.00054 0.00760 -0.00666 65 3PY 0.00089 -0.00263 0.00007 0.00466 0.00388 66 3PZ 0.00043 -0.00234 0.00027 -0.00150 -0.00997 67 4XX -0.00910 0.00033 0.00094 0.00102 -0.00049 68 4YY -0.00921 0.00196 -0.00346 -0.00279 -0.00132 69 4ZZ -0.00914 0.00082 -0.00161 0.00109 0.00166 70 4XY 0.00001 -0.00129 0.00056 -0.00137 0.00134 71 4XZ 0.00000 -0.00057 0.00027 -0.00076 0.00059 72 4YZ -0.00006 0.00163 -0.00324 -0.00133 0.00116 73 11 H 1S -0.00004 0.00361 -0.01065 -0.04673 -0.01630 74 2S 0.00264 0.00191 0.00182 -0.01056 -0.00405 75 12 H 1S -0.00003 0.00286 -0.01320 -0.04575 0.00451 76 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0.00057 0.01302 101 3S 0.00167 0.00007 -0.00761 -0.05117 -0.00704 102 3PX 0.01930 0.00048 0.01356 -0.00811 0.01537 103 3PY 0.00083 -0.00600 0.00007 -0.00266 0.00138 104 3PZ 0.01483 0.00039 -0.00167 -0.00275 0.01831 105 4XX -0.00011 0.00004 0.00297 0.00198 -0.00050 106 4YY -0.00017 0.00001 0.00001 -0.00002 -0.00079 107 4ZZ 0.00146 0.00004 -0.00002 0.00063 0.00348 108 4XY 0.00004 0.00081 0.00008 0.00023 -0.00001 109 4XZ 0.00368 0.00011 -0.00005 0.00127 0.00184 110 4YZ 0.00008 0.00019 0.00001 0.00005 0.00004 86 87 88 89 90 86 3PY 0.23709 87 3PZ 0.00000 0.38833 88 4XX 0.00000 0.00000 0.00136 89 4YY 0.00000 0.00000 -0.00011 0.00470 90 4ZZ 0.00000 0.00000 0.00005 -0.00014 0.00098 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.09295 0.00160 -0.00060 0.01399 -0.00039 95 2S 0.04420 0.00079 -0.00109 0.00670 0.00019 96 16 O 1S 0.00000 0.00030 -0.00004 0.00000 -0.00001 97 2S 0.00003 -0.00197 0.00125 -0.00008 0.00033 98 2PX 0.00104 0.01164 0.00103 -0.00008 0.00076 99 2PY -0.00582 0.00006 0.00018 -0.00001 0.00002 100 2PZ 0.00045 -0.00183 0.00236 -0.00002 -0.00008 101 3S -0.00017 -0.02693 0.00111 -0.00065 0.00131 102 3PX 0.00100 0.01802 0.00100 -0.00050 0.00173 103 3PY -0.01793 -0.00011 0.00026 0.00003 0.00005 104 3PZ 0.00078 -0.01398 0.00345 -0.00006 -0.00038 105 4XX 0.00002 0.00479 0.00010 0.00003 0.00009 106 4YY -0.00001 0.00019 -0.00004 0.00000 0.00000 107 4ZZ 0.00015 -0.00011 0.00026 0.00000 -0.00003 108 4XY 0.00134 0.00007 0.00001 0.00002 0.00000 109 4XZ 0.00010 0.00009 0.00017 0.00000 0.00000 110 4YZ 0.00024 0.00000 0.00002 0.00001 0.00000 91 92 93 94 95 91 4XY 0.00218 92 4XZ 0.00000 0.00111 93 4YZ 0.00000 0.00000 0.00169 94 15 H 1S 0.00224 0.00006 0.00035 0.20018 95 2S 0.00020 0.00001 0.00003 0.06346 0.06383 96 16 O 1S -0.00001 -0.00005 0.00000 0.00000 -0.00007 97 2S 0.00013 0.00128 0.00003 -0.00008 0.00102 98 2PX 0.00052 0.00269 0.00023 -0.00034 -0.00207 99 2PY 0.00116 0.00011 0.00037 -0.00024 -0.00142 100 2PZ 0.00025 0.00005 0.00004 -0.00005 -0.00099 101 3S 0.00013 0.00133 -0.00004 -0.00161 0.00556 102 3PX 0.00022 0.00105 0.00016 -0.00330 -0.00484 103 3PY 0.00233 0.00007 0.00075 -0.00327 -0.00536 104 3PZ 0.00019 -0.00003 -0.00002 -0.00041 -0.00266 105 4XX -0.00002 0.00011 0.00005 0.00015 -0.00001 106 4YY 0.00001 -0.00003 0.00000 0.00000 0.00008 107 4ZZ 0.00003 0.00000 0.00000 -0.00001 -0.00031 108 4XY -0.00002 0.00001 0.00000 0.00016 0.00021 109 4XZ 0.00006 0.00011 0.00000 -0.00002 -0.00013 110 4YZ 0.00007 0.00000 0.00001 0.00002 0.00002 96 97 98 99 100 96 16 O 1S 2.08025 97 2S -0.04389 0.52956 98 2PX 0.00000 0.00000 0.45083 99 2PY 0.00000 0.00000 0.00000 0.89116 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.63527 101 3S -0.04545 0.48877 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.11686 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.31103 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.19768 105 4XX -0.00058 0.00169 0.00000 0.00000 0.00000 106 4YY -0.00031 -0.00774 0.00000 0.00000 0.00000 107 4ZZ -0.00037 -0.00527 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 0.86767 102 3PX 0.00000 0.12329 103 3PY 0.00000 0.00000 0.43330 104 3PZ 0.00000 0.00000 0.00000 0.24659 105 4XX -0.00316 0.00000 0.00000 0.00000 0.00183 106 4YY -0.01115 0.00000 0.00000 0.00000 -0.00002 107 4ZZ -0.01553 0.00000 0.00000 0.00000 0.00008 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4YY 0.00063 107 4ZZ 0.00002 0.00278 108 4XY 0.00000 0.00000 0.00049 109 4XZ 0.00000 0.00000 0.00000 0.00227 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00114 Gross orbital populations: 1 1 1 C 1S 1.99265 2 2S 0.70174 3 2PX 0.60303 4 2PY 0.72389 5 2PZ 0.66858 6 3S 0.45622 7 3PX 0.13352 8 3PY 0.19310 9 3PZ 0.15355 10 4XX -0.00245 11 4YY -0.00181 12 4ZZ -0.00338 13 4XY 0.00952 14 4XZ 0.02086 15 4YZ 0.01686 16 2 C 1S 1.99194 17 2S 0.67959 18 2PX 0.69816 19 2PY 0.72488 20 2PZ 0.70921 21 3S 0.64005 22 3PX 0.30140 23 3PY 0.36359 24 3PZ 0.32338 25 4XX 0.00114 26 4YY 0.00595 27 4ZZ -0.00141 28 4XY 0.00147 29 4XZ 0.00913 30 4YZ 0.01145 31 3 H 1S 0.52598 32 2S 0.32058 33 4 H 1S 0.52508 34 2S 0.31437 35 5 H 1S 0.52559 36 2S 0.32548 37 6 C 1S 1.99191 38 2S 0.67837 39 2PX 0.72012 40 2PY 0.70069 41 2PZ 0.71186 42 3S 0.63816 43 3PX 0.35708 44 3PY 0.31241 45 3PZ 0.32764 46 4XX 0.00562 47 4YY 0.00233 48 4ZZ -0.00163 49 4XY 0.00096 50 4XZ 0.01159 51 4YZ 0.00867 52 7 H 1S 0.52645 53 2S 0.33074 54 8 H 1S 0.52534 55 2S 0.32047 56 9 H 1S 0.52576 57 2S 0.32929 58 10 C 1S 1.99191 59 2S 0.67904 60 2PX 0.72289 61 2PY 0.69479 62 2PZ 0.71689 63 3S 0.63313 64 3PX 0.34449 65 3PY 0.29765 66 3PZ 0.34041 67 4XX 0.00574 68 4YY -0.00036 69 4ZZ -0.00006 70 4XY 0.00164 71 4XZ 0.01088 72 4YZ 0.00985 73 11 H 1S 0.52433 74 2S 0.30878 75 12 H 1S 0.52590 76 2S 0.32247 77 13 H 1S 0.52706 78 2S 0.33694 79 14 O 1S 1.99279 80 2S 0.93848 81 2PX 0.77609 82 2PY 0.96301 83 2PZ 1.08072 84 3S 0.95958 85 3PX 0.44180 86 3PY 0.55182 87 3PZ 0.66360 88 4XX 0.01278 89 4YY 0.01738 90 4ZZ -0.00823 91 4XY 0.00973 92 4XZ 0.00791 93 4YZ 0.00374 94 15 H 1S 0.47819 95 2S 0.11127 96 16 O 1S 1.99283 97 2S 0.92891 98 2PX 0.68293 99 2PY 1.20431 100 2PZ 0.90993 101 3S 1.03085 102 3PX 0.32803 103 3PY 0.70795 104 3PZ 0.51232 105 4XX 0.01803 106 4YY -0.01824 107 4ZZ -0.00428 108 4XY 0.00486 109 4XZ 0.01656 110 4YZ 0.00327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.640498 0.384320 -0.024477 -0.024936 -0.028220 0.359229 2 C 0.384320 5.148253 0.362829 0.364732 0.365070 -0.056048 3 H -0.024477 0.362829 0.560642 -0.028895 -0.027611 -0.007344 4 H -0.024936 0.364732 -0.028895 0.550998 -0.027017 0.006141 5 H -0.028220 0.365070 -0.027611 -0.027017 0.566164 -0.002141 6 C 0.359229 -0.056048 -0.007344 0.006141 -0.002141 5.215611 7 H -0.026283 -0.005972 0.004781 -0.000078 0.000074 0.359058 8 H -0.029586 0.005410 -0.000057 -0.000178 -0.000016 0.366649 9 H -0.022898 -0.002575 0.000256 -0.000101 0.001614 0.354729 10 C 0.375732 -0.059663 0.006049 -0.006999 -0.001954 -0.082110 11 H -0.025719 0.004970 -0.000178 -0.000053 0.000008 -0.004763 12 H -0.025543 -0.005597 -0.000063 0.004636 0.000058 0.005846 13 H -0.024104 -0.003298 -0.000104 0.000236 0.001904 -0.000313 14 O -0.038321 0.004214 -0.000066 -0.000063 -0.000081 -0.002534 15 H -0.001019 -0.000361 -0.000017 0.000015 0.000008 0.003373 16 O 0.177219 -0.046347 0.000814 0.001019 0.003206 -0.049601 7 8 9 10 11 12 1 C -0.026283 -0.029586 -0.022898 0.375732 -0.025719 -0.025543 2 C -0.005972 0.005410 -0.002575 -0.059663 0.004970 -0.005597 3 H 0.004781 -0.000057 0.000256 0.006049 -0.000178 -0.000063 4 H -0.000078 -0.000178 -0.000101 -0.006999 -0.000053 0.004636 5 H 0.000074 -0.000016 0.001614 -0.001954 0.000008 0.000058 6 C 0.359058 0.366649 0.354729 -0.082110 -0.004763 0.005846 7 H 0.574595 -0.029640 -0.026872 0.005953 -0.000024 -0.000198 8 H -0.029640 0.556491 -0.027874 -0.005163 0.003452 -0.000010 9 H -0.026872 -0.027874 0.574580 -0.000062 0.000159 -0.000092 10 C 0.005953 -0.005163 -0.000062 5.189610 0.370576 0.362291 11 H -0.000024 0.003452 0.000159 0.370576 0.537657 -0.026492 12 H -0.000198 -0.000010 -0.000092 0.362291 -0.026492 0.559648 13 H -0.000092 0.000130 0.000962 0.353035 -0.029649 -0.027756 14 O -0.000404 0.010763 0.000310 -0.006773 0.008162 -0.000219 15 H 0.000226 -0.000197 -0.000092 0.000197 -0.000318 0.000022 16 O 0.002069 -0.004370 0.003010 -0.051840 -0.004679 0.001846 13 14 15 16 1 C -0.024104 -0.038321 -0.001019 0.177219 2 C -0.003298 0.004214 -0.000361 -0.046347 3 H -0.000104 -0.000066 -0.000017 0.000814 4 H 0.000236 -0.000063 0.000015 0.001019 5 H 0.001904 -0.000081 0.000008 0.003206 6 C -0.000313 -0.002534 0.003373 -0.049601 7 H -0.000092 -0.000404 0.000226 0.002069 8 H 0.000130 0.010763 -0.000197 -0.004370 9 H 0.000962 0.000310 -0.000092 0.003010 10 C 0.353035 -0.006773 0.000197 -0.051840 11 H -0.029649 0.008162 -0.000318 -0.004679 12 H -0.027756 -0.000219 0.000022 0.001846 13 H 0.589802 0.000117 -0.000013 0.003142 14 O 0.000117 8.149050 0.216665 0.070373 15 H -0.000013 0.216665 0.390937 -0.019968 16 O 0.003142 0.070373 -0.019968 8.232353 Mulliken atomic charges: 1 1 C 0.334109 2 C -0.459939 3 H 0.153441 4 H 0.160544 5 H 0.148933 6 C -0.465781 7 H 0.142810 8 H 0.154196 9 H 0.144947 10 C -0.448879 11 H 0.166892 12 H 0.151624 13 H 0.136000 14 O -0.411193 15 H 0.410542 16 O -0.318246 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.334109 2 C 0.002980 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.023828 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.005637 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.000652 15 H 0.000000 16 O -0.318246 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.493430 2 C 0.014044 3 H -0.012329 4 H -0.005569 5 H -0.010533 6 C -0.011581 7 H -0.025915 8 H -0.003029 9 H -0.006855 10 C -0.004350 11 H 0.004839 12 H -0.016621 13 H -0.015065 14 O -0.316923 15 H 0.231257 16 O -0.314799 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.493430 2 C -0.014387 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.047380 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.031197 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.085667 15 H 0.000000 16 O -0.314799 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 608.4976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7485 Y= -1.3673 Z= 0.8771 Tot= 1.7886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7093 YY= -36.7972 ZZ= -39.1143 XY= -3.7620 XZ= 0.7155 YZ= 0.4023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4977 YY= 0.4098 ZZ= -1.9074 XY= -3.7620 XZ= 0.7155 YZ= 0.4023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6435 YYY= -1.4466 ZZZ= -3.0139 XYY= 6.6580 XXY= -9.4810 XXZ= -0.5508 XZZ= 2.3263 YZZ= 0.2344 YYZ= -3.3092 XYZ= 1.2836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.3748 YYYY= -216.6661 ZZZZ= -205.6344 XXXY= -24.0898 XXXZ= -8.9335 YYYX= -3.1895 YYYZ= 0.9819 ZZZX= -1.9711 ZZZY= 0.3042 XXYY= -89.9108 XXZZ= -91.3250 YYZZ= -70.4569 XXYZ= 2.7317 YYXZ= -0.1832 ZZXY= -0.8037 N-N= 2.694908821746D+02 E-N=-1.260074106137D+03 KE= 3.059901025166D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19341 29.03332 2 (A)--O -19.19134 29.03246 3 (A)--O -10.24335 15.89375 4 (A)--O -10.17853 15.88184 5 (A)--O -10.17602 15.88154 6 (A)--O -10.16942 15.88150 7 (A)--O -1.10139 2.53077 8 (A)--O -0.90795 2.55941 9 (A)--O -0.77421 1.73719 10 (A)--O -0.69193 1.34769 11 (A)--O -0.68824 1.33343 12 (A)--O -0.55869 1.77906 13 (A)--O -0.50451 1.78606 14 (A)--O -0.47219 1.44701 15 (A)--O -0.45416 1.28142 16 (A)--O -0.43632 1.24113 17 (A)--O -0.41101 1.31470 18 (A)--O -0.38790 1.20746 19 (A)--O -0.38460 1.33552 20 (A)--O -0.37098 1.56494 21 (A)--O -0.36687 1.07885 22 (A)--O -0.34632 1.37336 23 (A)--O -0.32977 1.53348 24 (A)--O -0.28784 2.42384 25 (A)--O -0.25447 2.51531 26 (A)--V 0.03107 3.03048 27 (A)--V 0.07520 1.11764 28 (A)--V 0.10936 1.21007 29 (A)--V 0.12489 1.43404 30 (A)--V 0.14876 0.95214 31 (A)--V 0.15462 1.03087 32 (A)--V 0.16465 1.13263 33 (A)--V 0.16971 1.12409 34 (A)--V 0.19425 1.03211 35 (A)--V 0.19778 1.03816 36 (A)--V 0.21173 1.49770 37 (A)--V 0.22404 1.40098 38 (A)--V 0.22653 1.77451 39 (A)--V 0.25855 1.57993 40 (A)--V 0.26093 1.44123 41 (A)--V 0.50089 1.80266 42 (A)--V 0.50188 1.80107 43 (A)--V 0.54476 1.99745 44 (A)--V 0.56832 2.01249 45 (A)--V 0.57579 2.07984 46 (A)--V 0.60071 2.46490 47 (A)--V 0.64779 2.53149 48 (A)--V 0.69274 2.03024 49 (A)--V 0.69703 1.94179 50 (A)--V 0.73404 2.59073 51 (A)--V 0.73691 2.55010 52 (A)--V 0.79004 2.94102 53 (A)--V 0.82760 2.66500 54 (A)--V 0.85684 2.41713 55 (A)--V 0.88695 2.49559 56 (A)--V 0.89116 2.28027 57 (A)--V 0.89478 2.75769 58 (A)--V 0.90181 2.56326 59 (A)--V 0.91893 2.55432 60 (A)--V 0.92967 2.61473 61 (A)--V 0.94153 2.60450 62 (A)--V 0.94687 2.65844 63 (A)--V 0.96311 2.41421 64 (A)--V 0.98614 2.71790 65 (A)--V 0.99867 2.75021 66 (A)--V 1.03351 3.14284 67 (A)--V 1.07373 3.28335 68 (A)--V 1.13201 3.03231 69 (A)--V 1.17620 2.87203 70 (A)--V 1.31374 2.51631 71 (A)--V 1.36509 2.54151 72 (A)--V 1.37517 2.51367 73 (A)--V 1.41802 2.59789 74 (A)--V 1.47566 2.72832 75 (A)--V 1.58010 2.65462 76 (A)--V 1.61591 2.80428 77 (A)--V 1.68984 2.80545 78 (A)--V 1.72129 2.99414 79 (A)--V 1.72783 2.93704 80 (A)--V 1.79862 2.96390 81 (A)--V 1.82997 3.10455 82 (A)--V 1.86368 3.39104 83 (A)--V 1.87623 3.42610 84 (A)--V 1.92772 3.46777 85 (A)--V 1.98686 3.70881 86 (A)--V 2.04336 3.32714 87 (A)--V 2.08582 3.32998 88 (A)--V 2.10685 3.35956 89 (A)--V 2.15058 3.44094 90 (A)--V 2.22332 3.61992 91 (A)--V 2.22944 3.55540 92 (A)--V 2.25519 3.59424 93 (A)--V 2.26410 3.61848 94 (A)--V 2.29163 3.61338 95 (A)--V 2.33095 3.90424 96 (A)--V 2.34661 3.60856 97 (A)--V 2.38128 3.90326 98 (A)--V 2.49713 3.88325 99 (A)--V 2.58721 3.94613 100 (A)--V 2.62588 4.07617 101 (A)--V 2.73199 4.28887 102 (A)--V 2.75414 4.30334 103 (A)--V 2.85989 4.40603 104 (A)--V 3.09520 4.47563 105 (A)--V 3.58993 9.92796 106 (A)--V 3.86418 10.50279 107 (A)--V 4.18207 10.22864 108 (A)--V 4.30277 10.30058 109 (A)--V 4.31578 10.33218 110 (A)--V 4.64741 10.67331 Total kinetic energy from orbitals= 3.059901025166D+02 Exact polarizability: 58.296 -1.318 49.797 1.970 0.326 47.834 Approx polarizability: 80.098 -0.521 65.080 3.044 1.084 66.886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000506 -0.000004568 -0.000001383 2 6 0.000000505 0.000000270 0.000000457 3 1 0.000000444 0.000004513 0.000000155 4 1 0.000002964 -0.000001114 0.000000762 5 1 -0.000003026 -0.000000513 -0.000000708 6 6 -0.000002956 0.000003278 -0.000000769 7 1 -0.000003489 0.000006984 0.000000332 8 1 -0.000001949 0.000002117 -0.000000673 9 1 -0.000007491 0.000001642 -0.000002507 10 6 -0.000000473 -0.000004261 0.000000344 11 1 0.000001021 -0.000005148 0.000000155 12 1 0.000002630 -0.000007456 -0.000000071 13 1 -0.000003339 -0.000007428 0.000000134 14 8 0.000001971 0.000000683 0.000000447 15 1 0.000008158 0.000005027 0.000001210 16 8 0.000004526 0.000005974 0.000002114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008158 RMS 0.000003394 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) -0.000005( 17) -0.000001( 33) 2 C 0.000001( 2) 0.000000( 18) 0.000000( 34) 3 H 0.000000( 3) 0.000005( 19) 0.000000( 35) 4 H 0.000003( 4) -0.000001( 20) 0.000001( 36) 5 H -0.000003( 5) -0.000001( 21) -0.000001( 37) 6 C -0.000003( 6) 0.000003( 22) -0.000001( 38) 7 H -0.000003( 7) 0.000007( 23) 0.000000( 39) 8 H -0.000002( 8) 0.000002( 24) -0.000001( 40) 9 H -0.000007( 9) 0.000002( 25) -0.000003( 41) 10 C 0.000000( 10) -0.000004( 26) 0.000000( 42) 11 H 0.000001( 11) -0.000005( 27) 0.000000( 43) 12 H 0.000003( 12) -0.000007( 28) 0.000000( 44) 13 H -0.000003( 13) -0.000007( 29) 0.000000( 45) 14 O 0.000002( 14) 0.000001( 30) 0.000000( 46) 15 H 0.000008( 15) 0.000005( 31) 0.000001( 47) 16 O 0.000005( 16) 0.000006( 32) 0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000008158 RMS 0.000003394 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4908821746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 269.4908821746 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) = -308.802815272 A.U. after 9 cycles Convg = 0.5659D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19653 -19.19285 -10.24216 -10.17495 -10.17451 Alpha occ. eigenvalues -- -10.16812 -1.10367 -0.90969 -0.77315 -0.68958 Alpha occ. eigenvalues -- -0.68656 -0.55848 -0.50579 -0.47201 -0.45326 Alpha occ. eigenvalues -- -0.43542 -0.41049 -0.38494 -0.38327 -0.37057 Alpha occ. eigenvalues -- -0.36490 -0.34499 -0.32867 -0.28989 -0.25608 Alpha virt. eigenvalues -- 0.02858 0.07419 0.10915 0.12657 0.15094 Alpha virt. eigenvalues -- 0.15643 0.16584 0.17196 0.19763 0.20152 Alpha virt. eigenvalues -- 0.21413 0.22536 0.22751 0.26107 0.26243 Alpha virt. eigenvalues -- 0.50298 0.50448 0.54633 0.56900 0.57683 Alpha virt. eigenvalues -- 0.60401 0.64909 0.69441 0.69809 0.73531 Alpha virt. eigenvalues -- 0.73811 0.78540 0.82703 0.85947 0.88906 Alpha virt. eigenvalues -- 0.89330 0.89613 0.90349 0.91952 0.93111 Alpha virt. eigenvalues -- 0.94306 0.94711 0.96487 0.98910 0.99870 Alpha virt. eigenvalues -- 1.03057 1.07193 1.12893 1.17685 1.31220 Alpha virt. eigenvalues -- 1.36563 1.37572 1.41858 1.47571 1.57885 Alpha virt. eigenvalues -- 1.61617 1.68892 1.72222 1.72926 1.79885 Alpha virt. eigenvalues -- 1.82996 1.86487 1.87727 1.92815 1.98557 Alpha virt. eigenvalues -- 2.04359 2.08818 2.10804 2.15192 2.22601 Alpha virt. eigenvalues -- 2.23064 2.25729 2.26532 2.29237 2.33117 Alpha virt. eigenvalues -- 2.34533 2.38233 2.49380 2.58838 2.62694 Alpha virt. eigenvalues -- 2.73283 2.75510 2.85946 3.09293 3.58654 Alpha virt. eigenvalues -- 3.86249 4.18403 4.30401 4.31874 4.64870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642523 0.386558 -0.024749 -0.025148 -0.028065 0.359831 2 C 0.386558 5.143160 0.363044 0.365002 0.367147 -0.056132 3 H -0.024749 0.363044 0.559527 -0.028899 -0.026922 -0.007433 4 H -0.025148 0.365002 -0.028899 0.549365 -0.026284 0.006116 5 H -0.028065 0.367147 -0.026922 -0.026284 0.554316 -0.002174 6 C 0.359831 -0.056132 -0.007433 0.006116 -0.002174 5.214572 7 H -0.026392 -0.005879 0.004755 -0.000078 0.000067 0.359059 8 H -0.029835 0.005416 -0.000055 -0.000181 -0.000013 0.364940 9 H -0.022631 -0.002527 0.000244 -0.000096 0.001577 0.356912 10 C 0.376232 -0.059544 0.006029 -0.007065 -0.002013 -0.081914 11 H -0.026013 0.004988 -0.000181 -0.000052 0.000011 -0.004843 12 H -0.025640 -0.005522 -0.000063 0.004600 0.000053 0.005842 13 H -0.023857 -0.003231 -0.000099 0.000226 0.001858 -0.000284 14 O -0.038329 0.004183 -0.000068 -0.000063 -0.000080 -0.002560 15 H -0.000935 -0.000365 -0.000016 0.000015 0.000008 0.003371 16 O 0.175235 -0.046170 0.000705 0.000896 0.003146 -0.049491 7 8 9 10 11 12 1 C -0.026392 -0.029835 -0.022631 0.376232 -0.026013 -0.025640 2 C -0.005879 0.005416 -0.002527 -0.059544 0.004988 -0.005522 3 H 0.004755 -0.000055 0.000244 0.006029 -0.000181 -0.000063 4 H -0.000078 -0.000181 -0.000096 -0.007065 -0.000052 0.004600 5 H 0.000067 -0.000013 0.001577 -0.002013 0.000011 0.000053 6 C 0.359059 0.364940 0.356912 -0.081914 -0.004843 0.005842 7 H 0.574986 -0.030382 -0.026193 0.005951 -0.000029 -0.000198 8 H -0.030382 0.565866 -0.027871 -0.005217 0.003505 -0.000014 9 H -0.026193 -0.027871 0.564577 -0.000036 0.000152 -0.000087 10 C 0.005951 -0.005217 -0.000036 5.187906 0.369028 0.362474 11 H -0.000029 0.003505 0.000152 0.369028 0.546882 -0.027172 12 H -0.000198 -0.000014 -0.000087 0.362474 -0.027172 0.559143 13 H -0.000088 0.000126 0.000954 0.355374 -0.029643 -0.027004 14 O -0.000407 0.010653 0.000306 -0.006822 0.008054 -0.000214 15 H 0.000245 -0.000197 -0.000095 0.000222 -0.000314 0.000021 16 O 0.002071 -0.004402 0.002965 -0.051565 -0.004711 0.001839 13 14 15 16 1 C -0.023857 -0.038329 -0.000935 0.175235 2 C -0.003231 0.004183 -0.000365 -0.046170 3 H -0.000099 -0.000068 -0.000016 0.000705 4 H 0.000226 -0.000063 0.000015 0.000896 5 H 0.001858 -0.000080 0.000008 0.003146 6 C -0.000284 -0.002560 0.003371 -0.049491 7 H -0.000088 -0.000407 0.000245 0.002071 8 H 0.000126 0.010653 -0.000197 -0.004402 9 H 0.000954 0.000306 -0.000095 0.002965 10 C 0.355374 -0.006822 0.000222 -0.051565 11 H -0.029643 0.008054 -0.000314 -0.004711 12 H -0.027004 -0.000214 0.000021 0.001839 13 H 0.579464 0.000114 -0.000013 0.003098 14 O 0.000114 8.156150 0.215637 0.069222 15 H -0.000013 0.215637 0.395814 -0.020256 16 O 0.003098 0.069222 -0.020256 8.235240 Mulliken atomic charges: 1 1 C 0.331215 2 C -0.460129 3 H 0.154180 4 H 0.161645 5 H 0.157369 6 C -0.465808 7 H 0.142512 8 H 0.147664 9 H 0.151848 10 C -0.449039 11 H 0.160337 12 H 0.151943 13 H 0.143007 14 O -0.415775 15 H 0.406856 16 O -0.317822 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.331215 2 C 0.013065 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.023785 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.006247 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.008919 15 H 0.000000 16 O -0.317822 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.493212 2 C 0.011468 3 H -0.011023 4 H -0.003977 5 H -0.003237 6 C -0.011504 7 H -0.026039 8 H -0.008139 9 H -0.001462 10 C -0.004328 11 H -0.000227 12 H -0.016240 13 H -0.009546 14 O -0.325924 15 H 0.225523 16 O -0.308556 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.493212 2 C -0.006769 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.047144 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.030341 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.100402 15 H 0.000000 16 O -0.308556 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 608.3926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0285 Y= -1.3609 Z= 0.8674 Tot= 1.9137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6131 YY= -36.7903 ZZ= -39.0762 XY= -3.7454 XZ= 0.6605 YZ= 0.4006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5468 YY= 0.3696 ZZ= -1.9164 XY= -3.7454 XZ= 0.6605 YZ= 0.4006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0275 YYY= -1.4235 ZZZ= -3.0528 XYY= 6.3303 XXY= -9.4380 XXZ= -0.5576 XZZ= 1.9096 YZZ= 0.2317 YYZ= -3.3146 XYZ= 1.2637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.5100 YYYY= -216.6258 ZZZZ= -205.4247 XXXY= -23.9104 XXXZ= -8.7464 YYYX= -3.2199 YYYZ= 0.9780 ZZZX= -2.2510 ZZZY= 0.2972 XXYY= -89.7470 XXZZ= -90.9414 YYZZ= -70.3906 XXYZ= 2.7523 YYXZ= -0.4077 ZZXY= -0.7738 N-N= 2.694908821746D+02 E-N=-1.260099114179D+03 KE= 3.059925164612D+02 Exact polarizability: 58.285 -1.332 49.791 2.089 0.333 47.777 Approx polarizability: 80.109 -0.530 65.080 3.234 1.095 66.786 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001005314 0.000065257 0.000495917 2 6 0.000094460 -0.000000259 -0.000030644 3 1 -0.000110785 0.000015730 0.000056033 4 1 -0.000119852 -0.000017649 0.000062470 5 1 0.000163214 -0.000003968 -0.000146679 6 6 -0.000031240 0.000008801 -0.000059439 7 1 -0.000119057 -0.000016485 0.000009630 8 1 0.000099586 0.000023929 0.000173631 9 1 0.000117911 -0.000011467 -0.000174994 10 6 -0.000062232 -0.000029972 -0.000040749 11 1 0.000071314 0.000013662 0.000164480 12 1 -0.000122092 -0.000011149 0.000014052 13 1 0.000140305 0.000007917 -0.000194850 14 8 0.001094246 -0.000039811 0.000021748 15 1 -0.000531244 -0.000029741 0.000136187 16 8 0.000320781 0.000025206 -0.000486794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094246 RMS 0.000266569 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4908821746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 269.4908821746 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) = -308.801702321 A.U. after 9 cycles Convg = 0.5793D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 52.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19031 -19.18984 -10.24455 -10.18258 -10.17711 Alpha occ. eigenvalues -- -10.17073 -1.09914 -0.90625 -0.77530 -0.69455 Alpha occ. eigenvalues -- -0.68969 -0.55899 -0.50333 -0.47242 -0.45524 Alpha occ. eigenvalues -- -0.43717 -0.41164 -0.39113 -0.38569 -0.37122 Alpha occ. eigenvalues -- -0.36881 -0.34761 -0.33082 -0.28578 -0.25280 Alpha virt. eigenvalues -- 0.03342 0.07530 0.10975 0.12372 0.14623 Alpha virt. eigenvalues -- 0.15258 0.16327 0.16794 0.19012 0.19507 Alpha virt. eigenvalues -- 0.20929 0.22276 0.22568 0.25605 0.25946 Alpha virt. eigenvalues -- 0.49864 0.49936 0.54316 0.56761 0.57470 Alpha virt. eigenvalues -- 0.59747 0.64647 0.69104 0.69596 0.73277 Alpha virt. eigenvalues -- 0.73570 0.79467 0.82800 0.85418 0.88394 Alpha virt. eigenvalues -- 0.88873 0.89415 0.90009 0.91819 0.92809 Alpha virt. eigenvalues -- 0.94019 0.94689 0.96129 0.98351 0.99882 Alpha virt. eigenvalues -- 1.03649 1.07553 1.13509 1.17554 1.31526 Alpha virt. eigenvalues -- 1.36450 1.37460 1.41745 1.47561 1.58136 Alpha virt. eigenvalues -- 1.61568 1.69067 1.72015 1.72659 1.79837 Alpha virt. eigenvalues -- 1.82996 1.86247 1.87520 1.92729 1.98815 Alpha virt. eigenvalues -- 2.04313 2.08343 2.10565 2.14926 2.22054 Alpha virt. eigenvalues -- 2.22826 2.25303 2.26289 2.29086 2.33071 Alpha virt. eigenvalues -- 2.34794 2.38026 2.50044 2.58605 2.62480 Alpha virt. eigenvalues -- 2.73114 2.75320 2.86032 3.09748 3.59330 Alpha virt. eigenvalues -- 3.86588 4.18007 4.30151 4.31285 4.64612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.638985 0.381789 -0.024200 -0.024722 -0.028360 0.358555 2 C 0.381789 5.153840 0.362603 0.364449 0.362782 -0.055956 3 H -0.024200 0.362603 0.561753 -0.028893 -0.028307 -0.007258 4 H -0.024722 0.364449 -0.028893 0.552635 -0.027758 0.006168 5 H -0.028360 0.362782 -0.028307 -0.027758 0.578269 -0.002107 6 C 0.358555 -0.055956 -0.007258 0.006168 -0.002107 5.216923 7 H -0.026172 -0.006066 0.004808 -0.000079 0.000080 0.359063 8 H -0.029337 0.005405 -0.000058 -0.000175 -0.000019 0.368238 9 H -0.023165 -0.002622 0.000267 -0.000107 0.001652 0.352414 10 C 0.375168 -0.059784 0.006071 -0.006939 -0.001890 -0.082321 11 H -0.025426 0.004952 -0.000175 -0.000055 0.000006 -0.004687 12 H -0.025443 -0.005673 -0.000064 0.004674 0.000063 0.005850 13 H -0.024349 -0.003365 -0.000110 0.000246 0.001953 -0.000343 14 O -0.038314 0.004246 -0.000065 -0.000063 -0.000081 -0.002508 15 H -0.001101 -0.000357 -0.000018 0.000016 0.000007 0.003377 16 O 0.179112 -0.046507 0.000926 0.001145 0.003267 -0.049706 7 8 9 10 11 12 1 C -0.026172 -0.029337 -0.023165 0.375168 -0.025426 -0.025443 2 C -0.006066 0.005405 -0.002622 -0.059784 0.004952 -0.005673 3 H 0.004808 -0.000058 0.000267 0.006071 -0.000175 -0.000064 4 H -0.000079 -0.000175 -0.000107 -0.006939 -0.000055 0.004674 5 H 0.000080 -0.000019 0.001652 -0.001890 0.000006 0.000063 6 C 0.359063 0.368238 0.352414 -0.082321 -0.004687 0.005850 7 H 0.574191 -0.028904 -0.027556 0.005955 -0.000020 -0.000198 8 H -0.028904 0.547266 -0.027873 -0.005111 0.003401 -0.000005 9 H -0.027556 -0.027873 0.584746 -0.000090 0.000165 -0.000097 10 C 0.005955 -0.005111 -0.000090 5.191599 0.372007 0.362113 11 H -0.000020 0.003401 0.000165 0.372007 0.528579 -0.025817 12 H -0.000198 -0.000005 -0.000097 0.362113 -0.025817 0.560142 13 H -0.000097 0.000135 0.000970 0.350558 -0.029650 -0.028515 14 O -0.000401 0.010873 0.000315 -0.006722 0.008271 -0.000223 15 H 0.000208 -0.000197 -0.000090 0.000172 -0.000321 0.000022 16 O 0.002067 -0.004338 0.003056 -0.052116 -0.004648 0.001853 13 14 15 16 1 C -0.024349 -0.038314 -0.001101 0.179112 2 C -0.003365 0.004246 -0.000357 -0.046507 3 H -0.000110 -0.000065 -0.000018 0.000926 4 H 0.000246 -0.000063 0.000016 0.001145 5 H 0.001953 -0.000081 0.000007 0.003267 6 C -0.000343 -0.002508 0.003377 -0.049706 7 H -0.000097 -0.000401 0.000208 0.002067 8 H 0.000135 0.010873 -0.000197 -0.004338 9 H 0.000970 0.000315 -0.000090 0.003056 10 C 0.350558 -0.006722 0.000172 -0.052116 11 H -0.029650 0.008271 -0.000321 -0.004648 12 H -0.028515 -0.000223 0.000022 0.001853 13 H 0.600309 0.000121 -0.000013 0.003188 14 O 0.000121 8.142069 0.217639 0.071428 15 H -0.000013 0.217639 0.386143 -0.019679 16 O 0.003188 0.071428 -0.019679 8.229587 Mulliken atomic charges: 1 1 C 0.336980 2 C -0.459736 3 H 0.152719 4 H 0.159457 5 H 0.140444 6 C -0.465702 7 H 0.143122 8 H 0.160699 9 H 0.138016 10 C -0.448670 11 H 0.173419 12 H 0.151318 13 H 0.128963 14 O -0.406586 15 H 0.414192 16 O -0.318636 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.336980 2 C -0.007116 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.023865 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.005030 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.007606 15 H 0.000000 16 O -0.318636 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.493740 2 C 0.016420 3 H -0.013576 4 H -0.007088 5 H -0.017818 6 C -0.011698 7 H -0.025756 8 H 0.002045 9 H -0.012272 10 C -0.004416 11 H 0.009910 12 H -0.016952 13 H -0.020594 14 O -0.307909 15 H 0.236875 16 O -0.320910 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.493740 2 C -0.022061 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.047682 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.032052 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.071034 15 H 0.000000 16 O -0.320910 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 608.6052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4684 Y= -1.3736 Z= 0.8863 Tot= 1.7005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8080 YY= -36.8043 ZZ= -39.1533 XY= -3.7783 XZ= 0.7711 YZ= 0.4040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4472 YY= 0.4509 ZZ= -1.8981 XY= -3.7783 XZ= 0.7711 YZ= 0.4040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2630 YYY= -1.4698 ZZZ= -2.9783 XYY= 6.9855 XXY= -9.5232 XXZ= -0.5460 XZZ= 2.7436 YZZ= 0.2371 YYZ= -3.3047 XYZ= 1.3035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.2711 YYYY= -216.7070 ZZZZ= -205.8518 XXXY= -24.2664 XXXZ= -9.1185 YYYX= -3.1582 YYYZ= 0.9849 ZZZX= -1.6898 ZZZY= 0.3112 XXYY= -90.0790 XXZZ= -91.7137 YYZZ= -70.5257 XXYZ= 2.7107 YYXZ= 0.0421 ZZXY= -0.8334 N-N= 2.694908821746D+02 E-N=-1.260048814722D+03 KE= 3.059877218682D+02 Exact polarizability: 58.317 -1.306 49.800 1.850 0.318 47.890 Approx polarizability: 80.111 -0.512 65.083 2.854 1.073 66.991 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001017684 -0.000061852 -0.000487473 2 6 -0.000085763 -0.000003490 0.000010008 3 1 0.000103715 -0.000022627 -0.000048648 4 1 0.000119215 0.000016067 -0.000066260 5 1 -0.000191127 0.000010967 0.000157318 6 6 0.000026055 -0.000007399 0.000052818 7 1 0.000108694 0.000016739 0.000001980 8 1 -0.000087892 -0.000021410 -0.000162843 9 1 -0.000135801 0.000023668 0.000190585 10 6 0.000065296 0.000033060 0.000020442 11 1 -0.000050498 -0.000010560 -0.000166900 12 1 0.000131911 0.000012930 -0.000025746 13 1 -0.000149595 0.000005641 0.000191950 14 8 -0.001050271 0.000051625 -0.000006858 15 1 0.000543146 -0.000001728 -0.000134933 16 8 -0.000364768 -0.000041632 0.000474560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050271 RMS 0.000265240 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4908821746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 269.4908821746 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) = -308.803260138 A.U. after 9 cycles Convg = 0.3589D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19300 -19.19117 -10.24329 -10.17812 -10.17310 Alpha occ. eigenvalues -- -10.17272 -1.10109 -0.90764 -0.77407 -0.69100 Alpha occ. eigenvalues -- -0.68917 -0.55840 -0.50461 -0.47213 -0.45398 Alpha occ. eigenvalues -- -0.43549 -0.41100 -0.38800 -0.38603 -0.37000 Alpha occ. eigenvalues -- -0.36674 -0.34634 -0.32977 -0.28780 -0.25433 Alpha virt. eigenvalues -- 0.03160 0.07659 0.10990 0.12529 0.15019 Alpha virt. eigenvalues -- 0.15404 0.16379 0.17021 0.19575 0.19618 Alpha virt. eigenvalues -- 0.21177 0.22416 0.22612 0.25881 0.26071 Alpha virt. eigenvalues -- 0.50091 0.50193 0.54477 0.56752 0.57645 Alpha virt. eigenvalues -- 0.60092 0.64792 0.69286 0.69697 0.73390 Alpha virt. eigenvalues -- 0.73717 0.79055 0.82779 0.85681 0.88723 Alpha virt. eigenvalues -- 0.89128 0.89484 0.90278 0.91764 0.93064 Alpha virt. eigenvalues -- 0.94033 0.94711 0.96349 0.98667 0.99785 Alpha virt. eigenvalues -- 1.03387 1.07390 1.13167 1.17646 1.31386 Alpha virt. eigenvalues -- 1.36459 1.37550 1.41813 1.47626 1.57992 Alpha virt. eigenvalues -- 1.61600 1.68974 1.72137 1.72794 1.79855 Alpha virt. eigenvalues -- 1.83029 1.86433 1.87555 1.92782 1.98702 Alpha virt. eigenvalues -- 2.04348 2.08600 2.10675 2.15036 2.22370 Alpha virt. eigenvalues -- 2.22928 2.25539 2.26417 2.29148 2.33097 Alpha virt. eigenvalues -- 2.34643 2.38153 2.49752 2.58724 2.62594 Alpha virt. eigenvalues -- 2.73206 2.75417 2.86001 3.09530 3.59005 Alpha virt. eigenvalues -- 3.86434 4.18215 4.30304 4.31549 4.64746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639856 0.384669 -0.024205 -0.025193 -0.028304 0.362385 2 C 0.384669 5.147562 0.364907 0.363018 0.365008 -0.055802 3 H -0.024205 0.364907 0.549661 -0.028768 -0.026842 -0.007088 4 H -0.025193 0.363018 -0.028768 0.559973 -0.027744 0.006160 5 H -0.028304 0.365008 -0.026842 -0.027744 0.566522 -0.002230 6 C 0.362385 -0.055802 -0.007088 0.006160 -0.002230 5.209107 7 H -0.026184 -0.005911 0.004625 -0.000072 0.000073 0.361620 8 H -0.029729 0.005394 -0.000053 -0.000181 -0.000017 0.366694 9 H -0.023280 -0.002669 0.000248 -0.000102 0.001609 0.355063 10 C 0.372374 -0.059914 0.006018 -0.007262 -0.001890 -0.082173 11 H -0.025606 0.004989 -0.000176 -0.000057 0.000009 -0.004619 12 H -0.025568 -0.005595 -0.000069 0.004773 0.000058 0.005881 13 H -0.023683 -0.003195 -0.000104 0.000243 0.001910 -0.000206 14 O -0.038321 0.004209 -0.000064 -0.000065 -0.000081 -0.002581 15 H -0.000927 -0.000360 -0.000016 0.000015 0.000008 0.003333 16 O 0.177441 -0.046355 0.000806 0.001004 0.003210 -0.049569 7 8 9 10 11 12 1 C -0.026184 -0.029729 -0.023280 0.372374 -0.025606 -0.025568 2 C -0.005911 0.005394 -0.002669 -0.059914 0.004989 -0.005595 3 H 0.004625 -0.000053 0.000248 0.006018 -0.000176 -0.000069 4 H -0.000072 -0.000181 -0.000102 -0.007262 -0.000057 0.004773 5 H 0.000073 -0.000017 0.001609 -0.001890 0.000009 0.000058 6 C 0.361620 0.366694 0.355063 -0.082173 -0.004619 0.005881 7 H 0.562245 -0.028913 -0.026179 0.005913 -0.000025 -0.000198 8 H -0.028913 0.556067 -0.027982 -0.005324 0.003468 -0.000010 9 H -0.026179 -0.027982 0.573399 -0.000128 0.000162 -0.000093 10 C 0.005913 -0.005324 -0.000128 5.196860 0.370163 0.360040 11 H -0.000025 0.003468 0.000162 0.370163 0.540520 -0.027244 12 H -0.000198 -0.000010 -0.000093 0.360040 -0.027244 0.570612 13 H -0.000092 0.000129 0.000959 0.352463 -0.029800 -0.028393 14 O -0.000396 0.010617 0.000307 -0.006778 0.008343 -0.000225 15 H 0.000222 -0.000196 -0.000091 0.000191 -0.000323 0.000022 16 O 0.001950 -0.004380 0.003013 -0.051856 -0.004680 0.001985 13 14 15 16 1 C -0.023683 -0.038321 -0.000927 0.177441 2 C -0.003195 0.004209 -0.000360 -0.046355 3 H -0.000104 -0.000064 -0.000016 0.000806 4 H 0.000243 -0.000065 0.000015 0.001004 5 H 0.001910 -0.000081 0.000008 0.003210 6 C -0.000206 -0.002581 0.003333 -0.049569 7 H -0.000092 -0.000396 0.000222 0.001950 8 H 0.000129 0.010617 -0.000196 -0.004380 9 H 0.000959 0.000307 -0.000091 0.003013 10 C 0.352463 -0.006778 0.000191 -0.051856 11 H -0.029800 0.008343 -0.000323 -0.004680 12 H -0.028393 -0.000225 0.000022 0.001985 13 H 0.592094 0.000119 -0.000012 0.003140 14 O 0.000119 8.151732 0.218044 0.070151 15 H -0.000012 0.218044 0.385667 -0.019841 16 O 0.003140 0.070151 -0.019841 8.231780 Mulliken atomic charges: 1 1 C 0.334274 2 C -0.459953 3 H 0.161119 4 H 0.154257 5 H 0.148698 6 C -0.465973 7 H 0.151323 8 H 0.154415 9 H 0.145762 10 C -0.448699 11 H 0.164875 12 H 0.144020 13 H 0.134428 14 O -0.415011 15 H 0.414264 16 O -0.317801 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.334274 2 C 0.004121 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.014473 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.005376 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.000747 15 H 0.000000 16 O -0.317801 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.493501 2 C 0.013721 3 H -0.006068 4 H -0.010581 5 H -0.010628 6 C -0.013357 7 H -0.018679 8 H -0.002557 9 H -0.005607 10 C -0.002363 11 H 0.002916 12 H -0.023256 13 H -0.017019 14 O -0.322198 15 H 0.236605 16 O -0.314429 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.493501 2 C -0.013555 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.040200 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.039722 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.085594 15 H 0.000000 16 O -0.314429 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 608.4796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7421 Y= -1.6063 Z= 0.8758 Tot= 1.9744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6917 YY= -36.7858 ZZ= -39.1191 XY= -3.6772 XZ= 0.7106 YZ= 0.3869 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5072 YY= 0.4131 ZZ= -1.9203 XY= -3.6772 XZ= 0.7106 YZ= 0.3869 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7259 YYY= -2.6247 ZZZ= -2.9982 XYY= 6.6774 XXY= -9.8746 XXZ= -0.5730 XZZ= 2.3354 YZZ= -0.1165 YYZ= -3.3141 XYZ= 1.2202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.1420 YYYY= -216.7413 ZZZZ= -205.6660 XXXY= -23.9618 XXXZ= -8.9533 YYYX= -2.7124 YYYZ= 0.6168 ZZZX= -2.0077 ZZZY= 0.2564 XXYY= -89.8262 XXZZ= -91.3363 YYZZ= -70.4063 XXYZ= 2.8696 YYXZ= -0.1481 ZZXY= -0.5469 N-N= 2.694908821746D+02 E-N=-1.260080223003D+03 KE= 3.059893036564D+02 Exact polarizability: 58.283 -1.323 49.740 1.977 0.250 47.849 Approx polarizability: 80.100 -0.533 64.986 3.052 0.984 66.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043957 -0.000900654 -0.000003575 2 6 0.000005636 -0.000114087 0.000016909 3 1 -0.000034365 0.000172183 0.000146792 4 1 0.000019590 0.000088845 -0.000165831 5 1 -0.000009241 -0.000125863 0.000010738 6 6 -0.000071920 0.000068967 -0.000095320 7 1 -0.000030147 0.000236333 0.000177452 8 1 -0.000026593 -0.000077546 -0.000009533 9 1 0.000011305 -0.000091474 -0.000019615 10 6 0.000077367 0.000124879 0.000069866 11 1 0.000072261 -0.000080421 0.000043448 12 1 -0.000018666 0.000166897 -0.000210438 13 1 -0.000043362 -0.000070154 0.000034361 14 8 0.000098954 0.000121247 -0.000100028 15 1 -0.000021923 -0.000232341 0.000089178 16 8 -0.000072854 0.000713189 0.000015596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900654 RMS 0.000192853 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4908821746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 269.4908821746 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) = -308.801227098 A.U. after 9 cycles Convg = 0.3763D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 52.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19384 -19.19152 -10.24342 -10.17897 -10.17896 Alpha occ. eigenvalues -- -10.16613 -1.10171 -0.90828 -0.77446 -0.69344 Alpha occ. eigenvalues -- -0.68673 -0.55899 -0.50445 -0.47232 -0.45442 Alpha occ. eigenvalues -- -0.43724 -0.41130 -0.38827 -0.38295 -0.37180 Alpha occ. eigenvalues -- -0.36670 -0.34616 -0.32969 -0.28788 -0.25462 Alpha virt. eigenvalues -- 0.03050 0.07358 0.10845 0.12430 0.14681 Alpha virt. eigenvalues -- 0.15469 0.16466 0.17103 0.19269 0.19931 Alpha virt. eigenvalues -- 0.21183 0.22406 0.22710 0.25828 0.26152 Alpha virt. eigenvalues -- 0.50022 0.50228 0.54477 0.56772 0.57645 Alpha virt. eigenvalues -- 0.60062 0.64765 0.69243 0.69721 0.73415 Alpha virt. eigenvalues -- 0.73670 0.78951 0.82738 0.85685 0.88652 Alpha virt. eigenvalues -- 0.89073 0.89474 0.90019 0.92048 0.92871 Alpha virt. eigenvalues -- 0.94289 0.94708 0.96261 0.98497 1.00049 Alpha virt. eigenvalues -- 1.03316 1.07355 1.13235 1.17594 1.31360 Alpha virt. eigenvalues -- 1.36555 1.37483 1.41791 1.47505 1.58026 Alpha virt. eigenvalues -- 1.61583 1.68992 1.72119 1.72770 1.79867 Alpha virt. eigenvalues -- 1.82962 1.86298 1.87695 1.92761 1.98669 Alpha virt. eigenvalues -- 2.04321 2.08552 2.10702 2.15081 2.22246 Alpha virt. eigenvalues -- 2.23000 2.25473 2.26415 2.29188 2.33098 Alpha virt. eigenvalues -- 2.34678 2.38105 2.49673 2.58718 2.62581 Alpha virt. eigenvalues -- 2.73187 2.75415 2.85977 3.09509 3.58980 Alpha virt. eigenvalues -- 3.86402 4.18189 4.30206 4.31657 4.64736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641781 0.383934 -0.024744 -0.024675 -0.028139 0.355809 2 C 0.383934 5.149198 0.360583 0.366340 0.365144 -0.056295 3 H -0.024744 0.360583 0.571831 -0.029016 -0.028386 -0.007606 4 H -0.024675 0.366340 -0.029016 0.542150 -0.026295 0.006122 5 H -0.028139 0.365144 -0.028386 -0.026295 0.565792 -0.002052 6 C 0.355809 -0.056295 -0.007606 0.006122 -0.002052 5.222602 7 H -0.026365 -0.006035 0.004943 -0.000085 0.000075 0.356253 8 H -0.029442 0.005428 -0.000061 -0.000175 -0.000015 0.366599 9 H -0.022511 -0.002484 0.000263 -0.000101 0.001619 0.354388 10 C 0.378754 -0.059411 0.006079 -0.006743 -0.002016 -0.082036 11 H -0.025828 0.004953 -0.000181 -0.000050 0.000007 -0.004906 12 H -0.025501 -0.005599 -0.000058 0.004504 0.000058 0.005810 13 H -0.024515 -0.003402 -0.000105 0.000228 0.001899 -0.000418 14 O -0.038324 0.004220 -0.000069 -0.000061 -0.000080 -0.002487 15 H -0.001112 -0.000362 -0.000017 0.000015 0.000008 0.003414 16 O 0.176949 -0.046346 0.000823 0.001032 0.003203 -0.049637 7 8 9 10 11 12 1 C -0.026365 -0.029442 -0.022511 0.378754 -0.025828 -0.025501 2 C -0.006035 0.005428 -0.002484 -0.059411 0.004953 -0.005599 3 H 0.004943 -0.000061 0.000263 0.006079 -0.000181 -0.000058 4 H -0.000085 -0.000175 -0.000101 -0.006743 -0.000050 0.004504 5 H 0.000075 -0.000015 0.001619 -0.002016 0.000007 0.000058 6 C 0.356253 0.366599 0.354388 -0.082036 -0.004906 0.005810 7 H 0.587243 -0.030375 -0.027570 0.005991 -0.000024 -0.000198 8 H -0.030375 0.556913 -0.027770 -0.005000 0.003438 -0.000010 9 H -0.027570 -0.027770 0.575756 0.000006 0.000155 -0.000091 10 C 0.005991 -0.005000 0.000006 5.182912 0.370964 0.364343 11 H -0.000024 0.003438 0.000155 0.370964 0.534816 -0.025750 12 H -0.000198 -0.000010 -0.000091 0.364343 -0.025750 0.548923 13 H -0.000093 0.000132 0.000967 0.353586 -0.029502 -0.027124 14 O -0.000413 0.010910 0.000313 -0.006767 0.007984 -0.000213 15 H 0.000231 -0.000198 -0.000094 0.000203 -0.000312 0.000021 16 O 0.002194 -0.004363 0.003008 -0.051826 -0.004679 0.001712 13 14 15 16 1 C -0.024515 -0.038324 -0.001112 0.176949 2 C -0.003402 0.004220 -0.000362 -0.046346 3 H -0.000105 -0.000069 -0.000017 0.000823 4 H 0.000228 -0.000061 0.000015 0.001032 5 H 0.001899 -0.000080 0.000008 0.003203 6 C -0.000418 -0.002487 0.003414 -0.049637 7 H -0.000093 -0.000413 0.000231 0.002194 8 H 0.000132 0.010910 -0.000198 -0.004363 9 H 0.000967 0.000313 -0.000094 0.003008 10 C 0.353586 -0.006767 0.000203 -0.051826 11 H -0.029502 0.007984 -0.000312 -0.004679 12 H -0.027124 -0.000213 0.000021 0.001712 13 H 0.587516 0.000116 -0.000013 0.003145 14 O 0.000116 8.146388 0.215234 0.070595 15 H -0.000013 0.215234 0.396286 -0.020097 16 O 0.003145 0.070595 -0.020097 8.232954 Mulliken atomic charges: 1 1 C 0.333931 2 C -0.459867 3 H 0.145720 4 H 0.166810 5 H 0.149182 6 C -0.465558 7 H 0.134229 8 H 0.153990 9 H 0.144145 10 C -0.449039 11 H 0.168916 12 H 0.159173 13 H 0.137584 14 O -0.407346 15 H 0.406794 16 O -0.318665 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.333931 2 C 0.001846 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.033194 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.016634 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.000552 15 H 0.000000 16 O -0.318665 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.493521 2 C 0.014284 3 H -0.018604 4 H -0.000537 5 H -0.010397 6 C -0.009859 7 H -0.033198 8 H -0.003494 9 H -0.008078 10 C -0.006425 11 H 0.006808 12 H -0.009998 13 H -0.013069 14 O -0.311528 15 H 0.225820 16 O -0.315245 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.493521 2 C -0.015254 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.054629 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.022684 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.085708 15 H 0.000000 16 O -0.315245 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 608.5182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7548 Y= -1.1280 Z= 0.8789 Tot= 1.6169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7270 YY= -36.8116 ZZ= -39.1099 XY= -3.8467 XZ= 0.7201 YZ= 0.4178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4892 YY= 0.4045 ZZ= -1.8937 XY= -3.8467 XZ= 0.7201 YZ= 0.4178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.5601 YYY= -0.2668 ZZZ= -3.0280 XYY= 6.6399 XXY= -9.0865 XXZ= -0.5280 XZZ= 2.3180 YZZ= 0.5855 YYZ= -3.3031 XYZ= 1.3471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.6095 YYYY= -216.6226 ZZZZ= -205.6068 XXXY= -24.2157 XXXZ= -8.9146 YYYX= -3.6661 YYYZ= 1.3478 ZZZX= -1.9370 ZZZY= 0.3514 XXYY= -89.9998 XXZZ= -91.3154 YYZZ= -70.5115 XXYZ= 2.5932 YYXZ= -0.2198 ZZXY= -1.0608 N-N= 2.694908821746D+02 E-N=-1.260067556691D+03 KE= 3.059908824576D+02 Exact polarizability: 58.309 -1.314 49.859 1.962 0.402 47.818 Approx polarizability: 80.099 -0.508 65.192 3.037 1.185 66.868 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035081 0.000898409 -0.000017553 2 6 -0.000007440 0.000118812 -0.000002877 3 1 0.000029116 -0.000196198 -0.000147337 4 1 -0.000017412 -0.000080671 0.000155879 5 1 0.000008024 0.000131662 -0.000009654 6 6 0.000066714 -0.000055966 0.000117753 7 1 0.000020031 -0.000262926 -0.000173656 8 1 0.000026876 0.000079576 0.000013127 9 1 -0.000016705 0.000102645 0.000027820 10 6 -0.000074148 -0.000121602 -0.000060980 11 1 -0.000061188 0.000084661 -0.000051258 12 1 0.000028445 -0.000143783 0.000188226 13 1 0.000046466 0.000084150 -0.000043640 14 8 -0.000101823 -0.000109212 0.000100401 15 1 0.000023632 0.000196289 -0.000087409 16 8 0.000064493 -0.000725846 -0.000008842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898409 RMS 0.000193016 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4908821746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 269.4908821746 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) = -308.801588001 A.U. after 9 cycles Convg = 0.3917D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 52.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19283 -19.19075 -10.24381 -10.17876 -10.17651 Alpha occ. eigenvalues -- -10.17147 -1.10079 -0.90752 -0.77487 -0.69256 Alpha occ. eigenvalues -- -0.68931 -0.55867 -0.50463 -0.47250 -0.45456 Alpha occ. eigenvalues -- -0.43689 -0.41205 -0.38798 -0.38522 -0.37190 Alpha occ. eigenvalues -- -0.36751 -0.34682 -0.33008 -0.28749 -0.25402 Alpha virt. eigenvalues -- 0.03162 0.07426 0.11012 0.12322 0.14894 Alpha virt. eigenvalues -- 0.15413 0.16183 0.16921 0.19209 0.19737 Alpha virt. eigenvalues -- 0.21059 0.22330 0.22560 0.25887 0.25959 Alpha virt. eigenvalues -- 0.49946 0.50133 0.54412 0.56646 0.57408 Alpha virt. eigenvalues -- 0.60208 0.64753 0.69257 0.69586 0.73362 Alpha virt. eigenvalues -- 0.73661 0.79012 0.82772 0.85584 0.88730 Alpha virt. eigenvalues -- 0.89120 0.89427 0.89964 0.91703 0.92844 Alpha virt. eigenvalues -- 0.94104 0.94678 0.96293 0.98656 0.99651 Alpha virt. eigenvalues -- 1.03409 1.07496 1.13213 1.17715 1.31404 Alpha virt. eigenvalues -- 1.36453 1.37473 1.41815 1.47497 1.57997 Alpha virt. eigenvalues -- 1.61629 1.68988 1.72143 1.72750 1.79790 Alpha virt. eigenvalues -- 1.82990 1.86280 1.87550 1.92800 1.98752 Alpha virt. eigenvalues -- 2.04354 2.08579 2.10524 2.14953 2.22347 Alpha virt. eigenvalues -- 2.22780 2.25559 2.26254 2.29085 2.32990 Alpha virt. eigenvalues -- 2.34711 2.38161 2.49753 2.58657 2.62565 Alpha virt. eigenvalues -- 2.73092 2.75416 2.86033 3.09596 3.59046 Alpha virt. eigenvalues -- 3.86516 4.18141 4.30042 4.31620 4.64692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.640344 0.386076 -0.024370 -0.024743 -0.028772 0.356569 2 C 0.386076 5.144120 0.364144 0.366347 0.364012 -0.055925 3 H -0.024370 0.364144 0.553301 -0.027817 -0.027662 -0.007403 4 H -0.024743 0.366347 -0.027817 0.541462 -0.026888 0.006097 5 H -0.028772 0.364012 -0.027662 -0.026888 0.571479 -0.002250 6 C 0.356569 -0.055925 -0.007403 0.006097 -0.002250 5.221673 7 H -0.025884 -0.005712 0.004714 -0.000076 0.000071 0.360034 8 H -0.029764 0.005429 -0.000054 -0.000178 -0.000017 0.365062 9 H -0.022799 -0.002583 0.000257 -0.000103 0.001642 0.352863 10 C 0.374049 -0.059491 0.006014 -0.007006 -0.002088 -0.082953 11 H -0.025854 0.004981 -0.000178 -0.000050 0.000008 -0.004818 12 H -0.025134 -0.005338 -0.000061 0.004539 0.000055 0.005824 13 H -0.024126 -0.003331 -0.000106 0.000235 0.001932 -0.000185 14 O -0.037960 0.004181 -0.000064 -0.000060 -0.000082 -0.002709 15 H -0.001126 -0.000356 -0.000017 0.000015 0.000008 0.003380 16 O 0.178292 -0.046317 0.000726 0.000927 0.003243 -0.049443 7 8 9 10 11 12 1 C -0.025884 -0.029764 -0.022799 0.374049 -0.025854 -0.025134 2 C -0.005712 0.005429 -0.002583 -0.059491 0.004981 -0.005338 3 H 0.004714 -0.000054 0.000257 0.006014 -0.000178 -0.000061 4 H -0.000076 -0.000178 -0.000103 -0.007006 -0.000050 0.004539 5 H 0.000071 -0.000017 0.001642 -0.002088 0.000008 0.000055 6 C 0.360034 0.365062 0.352863 -0.082953 -0.004818 0.005824 7 H 0.569442 -0.029697 -0.026875 0.005942 -0.000027 -0.000194 8 H -0.029697 0.564753 -0.028918 -0.005194 0.003556 -0.000012 9 H -0.026875 -0.028918 0.582934 0.000081 0.000164 -0.000094 10 C 0.005942 -0.005194 0.000081 5.193938 0.369334 0.363658 11 H -0.000027 0.003556 0.000164 0.369334 0.544975 -0.026361 12 H -0.000194 -0.000012 -0.000094 0.363658 -0.026361 0.552026 13 H -0.000094 0.000134 0.000969 0.351163 -0.030713 -0.027607 14 O -0.000400 0.011015 0.000314 -0.006957 0.008325 -0.000216 15 H 0.000217 -0.000191 -0.000092 0.000191 -0.000327 0.000023 16 O 0.002119 -0.004427 0.003033 -0.051696 -0.004731 0.001870 13 14 15 16 1 C -0.024126 -0.037960 -0.001126 0.178292 2 C -0.003331 0.004181 -0.000356 -0.046317 3 H -0.000106 -0.000064 -0.000017 0.000726 4 H 0.000235 -0.000060 0.000015 0.000927 5 H 0.001932 -0.000082 0.000008 0.003243 6 C -0.000185 -0.002709 0.003380 -0.049443 7 H -0.000094 -0.000400 0.000217 0.002119 8 H 0.000134 0.011015 -0.000191 -0.004427 9 H 0.000969 0.000314 -0.000092 0.003033 10 C 0.351163 -0.006957 0.000191 -0.051696 11 H -0.030713 0.008325 -0.000327 -0.004731 12 H -0.027607 -0.000216 0.000023 0.001870 13 H 0.598011 0.000119 -0.000013 0.003167 14 O 0.000119 8.150240 0.216872 0.070248 15 H -0.000013 0.216872 0.390370 -0.019934 16 O 0.003167 0.070248 -0.019934 8.225700 Mulliken atomic charges: 1 1 C 0.335203 2 C -0.460236 3 H 0.158576 4 H 0.167298 5 H 0.145308 6 C -0.465816 7 H 0.146423 8 H 0.148502 9 H 0.139207 10 C -0.448985 11 H 0.161717 12 H 0.157022 13 H 0.130445 14 O -0.412865 15 H 0.410980 16 O -0.312777 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.335203 2 C 0.010945 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.031684 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000198 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.001885 15 H 0.000000 16 O -0.312777 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.492845 2 C 0.011995 3 H -0.007812 4 H 0.000239 5 H -0.012723 6 C -0.010502 7 H -0.023554 8 H -0.007424 9 H -0.011772 10 C -0.003670 11 H 0.000782 12 H -0.012686 13 H -0.019670 14 O -0.319422 15 H 0.231786 16 O -0.308413 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.492845 2 C -0.008300 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.053251 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.035244 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.087636 15 H 0.000000 16 O -0.308413 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 608.5554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7578 Y= -1.3689 Z= 0.6473 Tot= 1.6933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7411 YY= -36.7764 ZZ= -39.1810 XY= -3.7661 XZ= 0.8317 YZ= 0.3983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4917 YY= 0.4565 ZZ= -1.9482 XY= -3.7661 XZ= 0.8317 YZ= 0.3983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6669 YYY= -1.4578 ZZZ= -3.9177 XYY= 6.6118 XXY= -9.5023 XXZ= -1.0095 XZZ= 2.2348 YZZ= 0.2583 YYZ= -3.7003 XYZ= 1.2876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.6580 YYYY= -216.3408 ZZZZ= -206.0555 XXXY= -24.0942 XXXZ= -8.4345 YYYX= -3.1910 YYYZ= 0.8945 ZZZX= -1.3681 ZZZY= 0.3960 XXYY= -89.9320 XXZZ= -91.2135 YYZZ= -70.7873 XXYZ= 2.7353 YYXZ= 0.0509 ZZXY= -0.7997 N-N= 2.694908821746D+02 E-N=-1.260056413179D+03 KE= 3.059893309666D+02 Exact polarizability: 58.416 -1.311 49.720 1.914 0.341 47.867 Approx polarizability: 80.295 -0.509 64.978 2.960 1.100 66.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207396 0.000024193 -0.000888462 2 6 0.000061135 -0.000007020 -0.000050131 3 1 0.000008368 0.000181497 -0.000010269 4 1 0.000018186 -0.000197571 0.000055010 5 1 -0.000111301 0.000017852 0.000015218 6 6 0.000081174 -0.000182792 0.000033965 7 1 -0.000011838 0.000100559 0.000013271 8 1 0.000220506 0.000002660 0.000011058 9 1 -0.000209658 0.000013372 0.000020664 10 6 0.000098533 0.000150514 -0.000038535 11 1 0.000182914 0.000030961 -0.000004102 12 1 0.000015315 -0.000127476 0.000054512 13 1 -0.000207320 0.000005481 0.000019127 14 8 -0.000093145 -0.000136912 0.000611485 15 1 0.000089528 0.000062848 -0.000558593 16 8 -0.000349792 0.000061834 0.000715780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888462 RMS 0.000231281 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4908821746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 269.4908821746 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) = -308.802892225 A.U. after 9 cycles Convg = 0.3805D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19400 -19.19195 -10.24291 -10.18057 -10.17330 Alpha occ. eigenvalues -- -10.16738 -1.10200 -0.90840 -0.77364 -0.69200 Alpha occ. eigenvalues -- -0.68647 -0.55874 -0.50442 -0.47194 -0.45384 Alpha occ. eigenvalues -- -0.43588 -0.41002 -0.38886 -0.38313 -0.36988 Alpha occ. eigenvalues -- -0.36615 -0.34569 -0.32943 -0.28819 -0.25492 Alpha virt. eigenvalues -- 0.03050 0.07594 0.10841 0.12648 0.14761 Alpha virt. eigenvalues -- 0.15524 0.16760 0.17067 0.19449 0.20022 Alpha virt. eigenvalues -- 0.21286 0.22474 0.22779 0.25814 0.26251 Alpha virt. eigenvalues -- 0.50196 0.50264 0.54543 0.57013 0.57736 Alpha virt. eigenvalues -- 0.59952 0.64804 0.69291 0.69815 0.73447 Alpha virt. eigenvalues -- 0.73721 0.78993 0.82744 0.85778 0.88612 Alpha virt. eigenvalues -- 0.89127 0.89529 0.90376 0.92080 0.93113 Alpha virt. eigenvalues -- 0.94202 0.94717 0.96299 0.98615 1.00091 Alpha virt. eigenvalues -- 1.03298 1.07250 1.13189 1.17524 1.31342 Alpha virt. eigenvalues -- 1.36563 1.37560 1.41787 1.47636 1.58024 Alpha virt. eigenvalues -- 1.61552 1.68977 1.72104 1.72825 1.79932 Alpha virt. eigenvalues -- 1.83002 1.86455 1.87695 1.92745 1.98618 Alpha virt. eigenvalues -- 2.04315 2.08583 2.10845 2.15164 2.22300 Alpha virt. eigenvalues -- 2.23116 2.25465 2.26575 2.29249 2.33200 Alpha virt. eigenvalues -- 2.34611 2.38094 2.49671 2.58785 2.62611 Alpha virt. eigenvalues -- 2.73304 2.75413 2.85944 3.09443 3.58939 Alpha virt. eigenvalues -- 3.86320 4.18265 4.30510 4.31542 4.64790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641190 0.382378 -0.024576 -0.025122 -0.027670 0.361708 2 C 0.382378 5.152776 0.361431 0.362977 0.366097 -0.056164 3 H -0.024576 0.361431 0.568090 -0.029992 -0.027560 -0.007281 4 H -0.025122 0.362977 -0.029992 0.560717 -0.027144 0.006184 5 H -0.027670 0.366097 -0.027560 -0.027144 0.560874 -0.002034 6 C 0.361708 -0.056164 -0.007281 0.006184 -0.002034 5.209945 7 H -0.026680 -0.006237 0.004851 -0.000081 0.000076 0.358044 8 H -0.029407 0.005391 -0.000060 -0.000179 -0.000015 0.368133 9 H -0.022988 -0.002564 0.000254 -0.000100 0.001587 0.356495 10 C 0.377312 -0.059830 0.006084 -0.006990 -0.001823 -0.081286 11 H -0.025583 0.004958 -0.000178 -0.000057 0.000008 -0.004710 12 H -0.025951 -0.005862 -0.000066 0.004737 0.000060 0.005868 13 H -0.024077 -0.003263 -0.000103 0.000236 0.001878 -0.000439 14 O -0.038677 0.004248 -0.000068 -0.000066 -0.000080 -0.002364 15 H -0.000912 -0.000366 -0.000017 0.000016 0.000007 0.003367 16 O 0.176055 -0.046370 0.000903 0.001112 0.003171 -0.049754 7 8 9 10 11 12 1 C -0.026680 -0.029407 -0.022988 0.377312 -0.025583 -0.025951 2 C -0.006237 0.005391 -0.002564 -0.059830 0.004958 -0.005862 3 H 0.004851 -0.000060 0.000254 0.006084 -0.000178 -0.000066 4 H -0.000081 -0.000179 -0.000100 -0.006990 -0.000057 0.004737 5 H 0.000076 -0.000015 0.001587 -0.001823 0.000008 0.000060 6 C 0.358044 0.368133 0.356495 -0.081286 -0.004710 0.005868 7 H 0.579776 -0.029581 -0.026866 0.005965 -0.000022 -0.000202 8 H -0.029581 0.548367 -0.026848 -0.005133 0.003352 -0.000008 9 H -0.026866 -0.026848 0.566350 -0.000202 0.000154 -0.000090 10 C 0.005965 -0.005133 -0.000202 5.185595 0.371742 0.360846 11 H -0.000022 0.003352 0.000154 0.371742 0.530440 -0.026619 12 H -0.000202 -0.000008 -0.000090 0.360846 -0.026619 0.567353 13 H -0.000090 0.000127 0.000955 0.354821 -0.028601 -0.027902 14 O -0.000408 0.010516 0.000307 -0.006592 0.008001 -0.000222 15 H 0.000235 -0.000203 -0.000092 0.000203 -0.000309 0.000021 16 O 0.002017 -0.004313 0.002987 -0.051983 -0.004625 0.001819 13 14 15 16 1 C -0.024077 -0.038677 -0.000912 0.176055 2 C -0.003263 0.004248 -0.000366 -0.046370 3 H -0.000103 -0.000068 -0.000017 0.000903 4 H 0.000236 -0.000066 0.000016 0.001112 5 H 0.001878 -0.000080 0.000007 0.003171 6 C -0.000439 -0.002364 0.003367 -0.049754 7 H -0.000090 -0.000408 0.000235 0.002017 8 H 0.000127 0.010516 -0.000203 -0.004313 9 H 0.000955 0.000307 -0.000092 0.002987 10 C 0.354821 -0.006592 0.000203 -0.051983 11 H -0.028601 0.008001 -0.000309 -0.004625 12 H -0.027902 -0.000222 0.000021 0.001819 13 H 0.581701 0.000116 -0.000013 0.003118 14 O 0.000116 8.147854 0.216457 0.070486 15 H -0.000013 0.216457 0.391499 -0.020002 16 O 0.003118 0.070486 -0.020002 8.239071 Mulliken atomic charges: 1 1 C 0.333000 2 C -0.459600 3 H 0.148286 4 H 0.153749 5 H 0.152568 6 C -0.465713 7 H 0.139204 8 H 0.159861 9 H 0.150662 10 C -0.448730 11 H 0.172049 12 H 0.146218 13 H 0.141537 14 O -0.409508 15 H 0.410107 16 O -0.323691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.333000 2 C -0.004996 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.015986 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.011074 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000599 15 H 0.000000 16 O -0.323691 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.494181 2 C 0.015978 3 H -0.016832 4 H -0.011371 5 H -0.008303 6 C -0.012727 7 H -0.028246 8 H 0.001336 9 H -0.001949 10 C -0.005087 11 H 0.008913 12 H -0.020526 13 H -0.010453 14 O -0.314330 15 H 0.230692 16 O -0.321274 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.494181 2 C -0.020528 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.041586 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.027153 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.083639 15 H 0.000000 16 O -0.321274 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 608.4421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7389 Y= -1.3658 Z= 1.1068 Tot= 1.9069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6779 YY= -36.8188 ZZ= -39.0494 XY= -3.7579 XZ= 0.5991 YZ= 0.4065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5042 YY= 0.3633 ZZ= -1.8674 XY= -3.7579 XZ= 0.5991 YZ= 0.4065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6222 YYY= -1.4360 ZZZ= -2.1112 XYY= 6.7051 XXY= -9.4599 XXZ= -0.0928 XZZ= 2.4195 YZZ= 0.2105 YYZ= -2.9181 XYZ= 1.2794 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.0947 YYYY= -216.9982 ZZZZ= -205.2278 XXXY= -24.0849 XXXZ= -9.4334 YYYX= -3.1879 YYYZ= 1.0696 ZZZX= -2.5766 ZZZY= 0.2139 XXYY= -89.8925 XXZZ= -91.4422 YYZZ= -70.1314 XXYZ= 2.7285 YYXZ= -0.4182 ZZXY= -0.8074 N-N= 2.694908821746D+02 E-N=-1.260091425712D+03 KE= 3.059908433993D+02 Exact polarizability: 58.177 -1.326 49.872 2.027 0.310 47.801 Approx polarizability: 79.907 -0.532 65.187 3.130 1.067 66.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199277 -0.000018583 0.000885377 2 6 -0.000063560 0.000002193 0.000055540 3 1 -0.000013110 -0.000191749 0.000003969 4 1 -0.000016650 0.000200500 -0.000077503 5 1 0.000110055 -0.000011024 -0.000007181 6 6 -0.000087366 0.000183910 -0.000030116 7 1 0.000000675 -0.000100342 -0.000009031 8 1 -0.000216182 0.000000308 0.000006911 9 1 0.000201175 -0.000000899 0.000002592 10 6 -0.000095085 -0.000150519 0.000030649 11 1 -0.000171253 -0.000027734 0.000007554 12 1 -0.000005271 0.000130893 -0.000077139 13 1 0.000208723 0.000007785 -0.000015969 14 8 0.000094559 0.000133233 -0.000606710 15 1 -0.000092155 -0.000082175 0.000560167 16 8 0.000344722 -0.000075797 -0.000729110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885377 RMS 0.000231677 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.8192960906D-04 Isotropic polarizability= 51.98 Bohr**3. 1 2 3 1 0.582969D+02 2 -0.131854D+01 0.497960D+02 3 0.196977D+01 0.325735D+00 0.478323D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.8581781485D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 5.8106904969D-04 Max difference in off-diagonal hyperpolarizabilities= 5.6506584366D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.858689D+01 K= 2 block: 1 2 1 -0.698560D+01 2 -0.242833D+01 -0.313517D+02 K= 3 block: 1 2 3 1 0.631579D+02 2 0.398675D+01 -0.402274D+02 3 -0.298412D+02 0.811361D+01 0.173919D+02 Full mass-weighted force constant matrix: Low frequencies --- -14.9842 -7.3011 -0.0013 -0.0009 -0.0008 9.4995 Low frequencies --- 138.6506 193.3477 234.5749 Diagonal vibrational polarizability: 20.6678520 5.8809928 40.0602684 Diagonal vibrational hyperpolarizability: 68.6883808 -24.8518333 -16.6055774 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 -- 138.6250 193.3196 234.5733 Red. masses -- 2.7331 1.1645 1.0623 Frc consts -- 0.0309 0.0256 0.0344 IR Inten -- 3.6962 1.9605 41.9200 Raman Activ -- 0.7334 0.1140 1.3210 Depolar (P) -- 0.7427 0.7361 0.6967 Depolar (U) -- 0.8523 0.8480 0.8212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 2 6 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.01 3 1 0.02 0.14 -0.15 -0.26 -0.14 0.28 0.19 0.14 -0.23 4 1 -0.04 0.17 0.12 0.26 -0.19 -0.23 -0.21 0.18 0.21 5 1 0.00 -0.07 0.01 -0.01 0.46 -0.05 0.01 -0.35 0.06 6 6 -0.11 -0.05 0.02 -0.03 -0.03 -0.01 -0.02 0.00 0.00 7 1 -0.42 -0.08 0.04 0.20 0.00 -0.03 0.29 0.02 -0.02 8 1 0.03 -0.24 -0.15 -0.17 0.07 0.18 -0.20 0.14 0.24 9 1 0.01 0.17 0.18 -0.16 -0.16 -0.18 -0.19 -0.18 -0.22 10 6 0.11 -0.05 -0.01 0.04 -0.02 0.01 0.03 0.01 0.00 11 1 0.00 -0.20 0.18 0.18 0.05 -0.22 0.08 0.02 -0.07 12 1 0.43 -0.05 -0.03 -0.22 -0.01 0.03 -0.05 0.01 0.01 13 1 -0.02 0.12 -0.21 0.20 -0.11 0.23 0.08 -0.01 0.07 14 8 -0.02 0.24 -0.03 -0.01 0.07 -0.01 0.01 0.02 -0.04 15 1 0.19 0.31 0.11 0.00 0.06 0.13 -0.22 -0.13 0.48 16 8 0.00 -0.18 0.02 0.00 -0.04 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 249.3393 257.2735 267.4491 Red. masses -- 1.0567 1.7762 1.4700 Frc consts -- 0.0387 0.0693 0.0620 IR Inten -- 4.4117 46.4606 32.1226 Raman Activ -- 0.0896 0.8747 2.9618 Depolar (P) -- 0.7435 0.7314 0.6487 Depolar (U) -- 0.8529 0.8449 0.7869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 -0.03 2 6 0.00 0.00 0.02 0.07 0.00 -0.07 -0.07 0.01 0.06 3 1 -0.11 -0.07 0.14 0.08 -0.05 0.02 -0.20 -0.04 0.13 4 1 0.11 -0.09 -0.09 0.23 -0.07 -0.14 -0.07 -0.05 -0.01 5 1 0.00 0.19 -0.01 0.01 0.12 -0.19 -0.02 0.13 0.13 6 6 0.02 0.00 0.00 -0.03 0.03 0.05 0.09 -0.03 -0.08 7 1 0.26 0.01 -0.01 -0.33 -0.02 0.12 -0.12 -0.02 -0.13 8 1 -0.10 0.12 0.17 0.11 -0.10 -0.12 0.23 -0.13 -0.27 9 1 -0.09 -0.16 -0.15 0.11 0.24 0.25 0.24 0.02 0.12 10 6 -0.02 0.00 0.02 -0.09 -0.02 0.09 0.02 0.02 -0.06 11 1 -0.26 -0.16 0.40 -0.09 0.00 0.09 0.01 0.01 -0.05 12 1 0.45 0.00 -0.01 -0.16 0.02 0.15 0.07 -0.01 -0.10 13 1 -0.29 0.17 -0.36 -0.08 -0.14 0.11 0.01 0.07 -0.09 14 8 0.01 0.00 -0.04 0.07 0.00 -0.15 -0.04 0.01 0.08 15 1 -0.07 -0.05 0.09 -0.29 -0.23 0.52 -0.30 -0.17 0.68 16 8 -0.01 0.01 -0.01 0.00 0.01 0.02 0.02 0.01 -0.02 7 8 9 A A A Frequencies -- 338.6216 356.6673 405.1396 Red. masses -- 2.4404 2.7130 2.3509 Frc consts -- 0.1649 0.2033 0.2273 IR Inten -- 3.5895 1.7308 0.3532 Raman Activ -- 0.4286 1.1147 0.1921 Depolar (P) -- 0.7432 0.4921 0.5527 Depolar (U) -- 0.8527 0.6596 0.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.05 0.01 0.04 0.05 -0.01 -0.14 2 6 -0.01 0.20 -0.03 -0.03 0.02 0.15 -0.11 0.00 0.05 3 1 -0.14 0.31 -0.23 -0.16 0.02 0.15 -0.29 -0.02 0.06 4 1 0.11 0.36 0.15 -0.15 0.02 0.16 -0.31 -0.01 0.04 5 1 -0.01 0.23 -0.02 0.07 0.04 0.32 0.04 0.03 0.30 6 6 0.16 0.01 0.04 -0.12 -0.11 -0.07 -0.05 0.14 0.02 7 1 0.31 0.00 0.06 -0.23 -0.02 -0.23 -0.08 0.01 0.26 8 1 0.19 0.20 -0.03 -0.15 -0.35 0.01 -0.11 0.23 0.09 9 1 0.20 -0.13 0.10 -0.17 -0.10 -0.14 -0.11 0.37 -0.06 10 6 -0.15 -0.02 -0.03 -0.13 0.08 -0.10 -0.03 -0.13 0.05 11 1 -0.20 0.16 0.00 -0.18 0.34 -0.08 -0.09 -0.22 0.16 12 1 -0.31 -0.03 -0.04 -0.25 -0.05 -0.23 -0.06 0.05 0.26 13 1 -0.19 -0.18 -0.06 -0.18 0.04 -0.15 -0.08 -0.37 0.02 14 8 -0.01 -0.01 0.01 0.18 0.00 -0.06 0.06 0.01 0.04 15 1 0.12 0.04 -0.04 0.13 -0.02 -0.07 0.08 0.01 0.05 16 8 0.00 -0.16 0.01 0.08 0.00 0.06 0.12 0.00 -0.10 10 11 12 A A A Frequencies -- 463.7238 530.4504 750.9505 Red. masses -- 2.8961 3.4300 3.9873 Frc consts -- 0.3669 0.5686 1.3248 IR Inten -- 7.3529 4.2286 1.6963 Raman Activ -- 0.5261 4.6061 9.1779 Depolar (P) -- 0.7457 0.2747 0.0235 Depolar (U) -- 0.8543 0.4310 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.02 0.21 0.00 -0.01 -0.02 0.00 0.02 2 6 0.01 -0.08 0.01 0.23 0.03 0.13 0.15 0.02 0.12 3 1 0.19 -0.18 0.21 0.22 0.03 0.13 0.14 0.01 0.13 4 1 -0.15 -0.24 -0.16 0.23 0.03 0.14 0.14 0.03 0.14 5 1 0.01 -0.17 0.02 0.25 0.03 0.15 0.18 0.03 0.17 6 6 0.02 0.09 -0.17 -0.03 -0.02 0.01 -0.02 0.22 -0.18 7 1 0.04 0.22 -0.40 -0.23 -0.04 0.03 0.03 0.25 -0.23 8 1 0.06 -0.01 -0.22 -0.14 -0.28 0.20 0.02 0.28 -0.25 9 1 0.05 -0.10 -0.13 -0.16 0.22 -0.17 0.02 0.16 -0.13 10 6 -0.03 0.13 0.15 -0.03 0.01 0.00 0.00 -0.25 -0.13 11 1 -0.07 0.05 0.22 -0.16 0.29 0.13 0.04 -0.32 -0.18 12 1 -0.07 0.29 0.33 -0.21 0.00 0.00 0.05 -0.29 -0.17 13 1 -0.05 -0.07 0.14 -0.15 -0.25 -0.13 0.03 -0.18 -0.10 14 8 -0.01 -0.01 0.00 -0.22 -0.01 0.02 -0.01 0.00 -0.04 15 1 0.15 0.06 -0.04 -0.11 0.03 0.05 -0.08 -0.03 -0.06 16 8 0.00 -0.21 0.02 -0.03 -0.01 -0.16 -0.10 0.02 0.21 13 14 15 A A A Frequencies -- 870.7533 924.7350 928.7668 Red. masses -- 3.0431 1.7953 1.9407 Frc consts -- 1.3594 0.9046 0.9863 IR Inten -- 14.1163 1.2361 2.2881 Raman Activ -- 4.6118 8.3745 14.4415 Depolar (P) -- 0.7500 0.6668 0.6210 Depolar (U) -- 0.8571 0.8001 0.7662 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 -0.11 0.03 0.13 0.01 0.07 -0.04 0.08 2 6 -0.05 -0.02 -0.16 -0.04 0.06 -0.01 -0.11 -0.04 -0.01 3 1 -0.40 -0.05 -0.12 0.27 -0.04 0.20 0.01 0.05 -0.17 4 1 -0.42 -0.01 -0.14 -0.16 -0.12 -0.21 0.25 0.03 0.06 5 1 0.23 0.04 0.31 -0.10 -0.12 -0.11 -0.31 0.01 -0.34 6 6 0.06 -0.05 0.01 -0.01 -0.02 0.11 0.08 0.08 -0.07 7 1 -0.06 -0.12 0.13 0.01 0.17 -0.23 -0.18 0.07 -0.06 8 1 -0.04 -0.17 0.18 0.06 -0.25 0.05 -0.09 -0.21 0.21 9 1 -0.04 0.20 -0.13 0.03 -0.33 0.16 -0.13 0.38 -0.34 10 6 0.06 0.05 0.00 0.06 -0.08 -0.11 0.04 -0.02 0.04 11 1 -0.05 0.17 0.13 -0.09 -0.06 0.11 -0.03 0.31 0.08 12 1 -0.06 0.14 0.10 -0.12 0.11 0.12 -0.08 -0.22 -0.17 13 1 -0.03 -0.22 -0.08 -0.05 -0.54 -0.21 -0.06 -0.01 -0.10 14 8 -0.06 0.00 -0.06 0.06 0.01 0.04 0.09 0.02 0.06 15 1 -0.11 -0.02 -0.07 -0.05 -0.03 0.00 -0.03 -0.03 0.02 16 8 -0.08 0.02 0.23 -0.07 0.01 -0.03 -0.12 -0.02 -0.04 16 17 18 A A A Frequencies -- 945.7450 973.3439 1052.0938 Red. masses -- 3.8919 1.2027 1.4032 Frc consts -- 2.0510 0.6713 0.9151 IR Inten -- 2.3918 0.0315 0.8027 Raman Activ -- 8.2445 0.0736 6.9120 Depolar (P) -- 0.1516 0.7492 0.7486 Depolar (U) -- 0.2632 0.8566 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.11 0.01 -0.01 0.01 -0.01 0.06 -0.01 2 6 0.16 0.00 0.00 -0.01 0.07 -0.01 0.00 0.09 -0.01 3 1 -0.14 -0.03 0.03 0.26 -0.07 0.26 0.26 -0.05 0.26 4 1 -0.09 0.05 0.07 -0.23 -0.15 -0.24 -0.23 -0.12 -0.23 5 1 0.41 0.08 0.41 -0.02 -0.14 -0.01 0.00 -0.12 0.01 6 6 -0.03 -0.07 -0.02 -0.04 -0.04 -0.05 0.10 -0.04 0.01 7 1 0.09 -0.23 0.27 0.12 -0.21 0.28 -0.15 -0.11 0.12 8 1 0.01 0.26 -0.12 0.00 0.37 -0.17 -0.08 -0.25 0.29 9 1 0.06 0.03 0.10 0.07 0.07 0.10 -0.09 0.27 -0.23 10 6 -0.04 0.08 0.01 0.05 -0.03 0.06 -0.10 -0.04 0.00 11 1 0.05 -0.19 -0.07 -0.04 0.43 0.09 0.10 -0.32 -0.24 12 1 0.09 0.20 0.13 -0.12 -0.29 -0.23 0.16 -0.10 -0.07 13 1 0.06 0.15 0.14 -0.09 0.02 -0.13 0.07 0.32 0.17 14 8 0.21 0.04 0.13 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 -0.09 0.02 0.00 0.00 0.01 0.03 0.01 0.00 16 8 -0.29 -0.03 -0.10 0.00 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1063.0198 1240.6731 1277.4519 Red. masses -- 1.4402 2.2832 2.6556 Frc consts -- 0.9589 2.0706 2.5533 IR Inten -- 1.5458 43.3419 20.8933 Raman Activ -- 7.3275 0.3945 0.9064 Depolar (P) -- 0.6951 0.0561 0.7198 Depolar (U) -- 0.8201 0.1062 0.8371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 0.25 0.01 -0.14 -0.04 0.34 -0.04 2 6 -0.03 0.01 0.10 -0.08 0.00 0.07 0.01 -0.13 0.01 3 1 0.28 0.06 0.03 0.21 0.09 -0.09 -0.21 0.07 -0.32 4 1 0.30 -0.02 0.06 0.24 -0.08 -0.04 0.20 0.16 0.31 5 1 -0.26 -0.04 -0.29 -0.29 -0.03 -0.29 0.01 0.29 -0.02 6 6 0.02 -0.07 -0.06 -0.10 0.01 0.04 0.01 -0.09 -0.02 7 1 0.00 -0.29 0.34 0.20 0.08 -0.08 0.02 -0.27 0.32 8 1 -0.06 0.18 0.02 0.10 0.05 -0.23 -0.09 0.02 0.13 9 1 0.00 0.24 -0.08 0.09 -0.29 0.26 0.09 0.02 0.12 10 6 0.02 0.06 -0.08 -0.10 -0.02 0.05 0.02 -0.08 0.04 11 1 -0.05 -0.16 0.08 0.11 -0.09 -0.23 0.09 0.05 -0.11 12 1 -0.03 0.37 0.27 0.22 -0.10 -0.08 -0.03 -0.34 -0.25 13 1 0.02 -0.28 -0.03 0.06 0.36 0.19 -0.11 -0.02 -0.15 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.03 -0.09 -0.03 -0.04 0.00 0.01 -0.04 16 8 0.00 0.01 0.06 -0.03 0.00 0.03 0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 1294.5198 1381.3201 1420.2031 Red. masses -- 2.7376 1.1391 1.2966 Frc consts -- 2.7030 1.2805 1.5408 IR Inten -- 20.3713 50.2198 13.5172 Raman Activ -- 3.0431 7.7275 1.6379 Depolar (P) -- 0.6579 0.5650 0.7475 Depolar (U) -- 0.7936 0.7221 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 0.30 -0.01 0.00 -0.05 -0.01 0.03 -0.03 2 6 -0.03 -0.02 -0.07 -0.01 0.00 0.00 0.05 -0.01 0.04 3 1 -0.26 -0.02 -0.09 0.10 0.00 0.01 -0.18 0.07 -0.12 4 1 -0.25 -0.01 -0.06 0.07 0.01 0.02 -0.20 -0.08 -0.05 5 1 -0.05 0.00 -0.08 0.02 0.03 0.05 -0.12 0.03 -0.22 6 6 -0.06 -0.04 -0.08 0.00 0.00 0.01 0.01 -0.10 0.09 7 1 0.17 -0.12 0.12 0.00 0.01 -0.01 -0.02 0.20 -0.42 8 1 -0.04 0.39 -0.16 0.02 -0.05 -0.01 0.16 0.38 -0.22 9 1 0.09 0.22 0.12 -0.02 -0.02 -0.02 -0.22 0.40 -0.24 10 6 -0.06 0.01 -0.09 0.01 0.00 0.01 0.01 -0.05 -0.01 11 1 0.00 -0.42 -0.08 0.01 0.05 -0.01 -0.04 0.17 0.02 12 1 0.16 0.13 0.06 -0.01 0.00 0.01 -0.03 0.09 0.13 13 1 0.11 -0.18 0.16 -0.02 0.02 -0.03 0.03 0.19 0.00 14 8 -0.02 -0.02 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 15 1 0.25 0.07 0.16 0.83 0.22 0.47 0.01 0.00 0.01 16 8 -0.01 0.00 -0.06 -0.05 0.04 0.01 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1422.7436 1446.6212 1499.6895 Red. masses -- 1.2954 1.2313 1.0481 Frc consts -- 1.5450 1.5182 1.3889 IR Inten -- 11.3724 5.3650 0.2397 Raman Activ -- 2.0594 1.0492 0.4764 Depolar (P) -- 0.7464 0.3847 0.7459 Depolar (U) -- 0.8548 0.5557 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.08 0.02 0.06 -0.07 -0.01 -0.05 0.00 -0.03 0.01 3 1 -0.32 0.10 -0.13 0.31 -0.07 0.10 0.28 0.04 -0.09 4 1 -0.30 -0.16 -0.14 0.31 0.10 0.08 -0.28 0.02 0.06 5 1 -0.19 -0.09 -0.35 0.17 0.04 0.33 -0.01 0.43 -0.05 6 6 0.01 0.02 0.00 0.00 -0.05 0.05 0.02 0.02 0.02 7 1 -0.03 0.00 0.03 0.02 0.12 -0.25 -0.25 -0.07 0.14 8 1 0.01 -0.06 0.00 0.11 0.22 -0.15 0.12 0.08 -0.15 9 1 -0.01 -0.07 -0.02 -0.14 0.24 -0.14 -0.16 -0.26 -0.23 10 6 0.00 0.10 0.06 -0.01 0.07 0.04 -0.02 0.01 -0.02 11 1 0.18 -0.34 -0.13 0.14 -0.27 -0.12 -0.16 0.12 0.17 12 1 0.00 -0.25 -0.31 0.05 -0.20 -0.26 0.27 -0.09 -0.15 13 1 -0.17 -0.39 -0.13 -0.12 -0.34 -0.08 0.22 -0.20 0.32 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.03 -0.06 -0.02 -0.03 -0.01 0.00 0.00 16 8 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1517.2674 1519.2221 1525.8617 Red. masses -- 1.0485 1.0471 1.0615 Frc consts -- 1.4222 1.4239 1.4561 IR Inten -- 0.4801 0.4068 4.2047 Raman Activ -- 37.2336 25.0853 13.2084 Depolar (P) -- 0.7499 0.7488 0.7476 Depolar (U) -- 0.8571 0.8563 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.03 0.00 0.04 2 6 0.01 0.03 -0.02 0.02 -0.02 -0.04 -0.01 -0.01 -0.01 3 1 -0.31 -0.14 0.24 0.04 -0.24 0.40 0.09 0.00 -0.02 4 1 0.22 0.11 0.10 -0.26 0.36 0.39 -0.05 0.01 0.01 5 1 -0.04 -0.41 -0.05 -0.12 0.17 -0.26 0.01 0.10 0.02 6 6 0.02 0.00 0.01 -0.03 0.01 0.01 0.02 0.02 0.01 7 1 -0.28 -0.02 0.02 0.33 -0.02 0.06 -0.35 -0.09 0.18 8 1 -0.01 0.19 0.01 0.11 -0.26 -0.15 0.12 0.17 -0.17 9 1 -0.05 -0.18 -0.08 -0.06 0.16 -0.04 -0.17 -0.35 -0.25 10 6 -0.04 -0.01 0.01 -0.01 0.00 0.01 0.02 -0.02 0.02 11 1 0.07 0.32 -0.20 0.09 0.05 -0.14 0.22 -0.12 -0.27 12 1 0.46 0.05 0.05 0.06 0.05 0.06 -0.24 0.16 0.22 13 1 0.01 -0.23 0.07 -0.09 -0.03 -0.10 -0.27 0.21 -0.38 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.01 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1528.0978 1551.8962 3053.0792 Red. masses -- 1.0529 1.0565 1.0357 Frc consts -- 1.4486 1.4991 5.6880 IR Inten -- 1.8619 6.1714 21.6442 Raman Activ -- 1.3986 0.3975 14.2488 Depolar (P) -- 0.7478 0.6058 0.0680 Depolar (U) -- 0.8557 0.7546 0.1274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 3 1 -0.24 -0.05 0.08 0.04 0.18 -0.30 0.01 -0.12 -0.07 4 1 0.22 0.01 -0.01 0.05 -0.24 -0.25 0.00 0.08 -0.07 5 1 0.00 -0.33 0.02 0.09 0.03 0.17 -0.11 0.01 0.07 6 6 -0.01 0.02 0.03 -0.02 0.02 0.01 0.00 -0.04 0.02 7 1 0.12 -0.11 0.24 0.34 -0.06 0.17 -0.02 0.53 0.31 8 1 0.28 -0.19 -0.36 0.17 -0.32 -0.22 -0.36 -0.05 -0.25 9 1 -0.25 -0.07 -0.31 -0.12 0.13 -0.13 0.42 -0.01 -0.31 10 6 0.02 0.00 -0.02 -0.02 -0.02 0.01 0.01 -0.01 -0.01 11 1 -0.17 -0.19 0.29 0.13 0.27 -0.26 0.12 0.01 0.08 12 1 -0.24 -0.11 -0.12 0.32 0.12 0.14 -0.01 0.13 -0.12 13 1 0.14 0.12 0.14 -0.09 -0.16 -0.09 -0.18 0.01 0.13 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3057.2060 3063.7674 3119.9983 Red. masses -- 1.0354 1.0361 1.1023 Frc consts -- 5.7016 5.7301 6.3222 IR Inten -- 14.9443 10.5990 10.9649 Raman Activ -- 1.9263 267.8459 24.5228 Depolar (P) -- 0.3607 0.0024 0.7016 Depolar (U) -- 0.5302 0.0047 0.8246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 0.02 -0.03 -0.01 -0.02 0.01 -0.02 -0.01 3 1 0.02 -0.35 -0.19 -0.02 0.37 0.20 -0.01 0.15 0.08 4 1 0.00 0.28 -0.25 0.00 -0.29 0.26 0.00 0.03 -0.03 5 1 -0.34 0.02 0.22 0.34 -0.02 -0.22 -0.11 0.00 0.07 6 6 0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 0.04 0.06 7 1 0.00 0.06 0.04 -0.01 0.22 0.13 0.01 -0.54 -0.30 8 1 -0.03 -0.01 -0.02 -0.15 -0.02 -0.11 -0.07 0.00 -0.03 9 1 0.03 0.00 -0.03 0.16 0.00 -0.12 0.56 0.01 -0.40 10 6 -0.01 0.03 0.02 -0.01 0.03 0.01 0.02 0.01 -0.02 11 1 -0.27 -0.03 -0.17 -0.23 -0.03 -0.15 -0.06 -0.01 -0.04 12 1 0.01 -0.31 0.29 0.01 -0.26 0.24 0.01 -0.15 0.13 13 1 0.40 -0.03 -0.30 0.33 -0.02 -0.24 -0.15 0.01 0.11 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3125.1169 3133.4472 3135.7872 Red. masses -- 1.1022 1.1026 1.1023 Frc consts -- 6.3423 6.3784 6.3864 IR Inten -- 12.8413 37.9840 11.1284 Raman Activ -- 30.3771 94.9950 23.4355 Depolar (P) -- 0.7213 0.7485 0.7463 Depolar (U) -- 0.8381 0.8561 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.03 0.04 -0.06 -0.04 0.01 0.03 -0.02 3 1 0.00 0.11 0.05 -0.03 0.63 0.34 0.01 -0.15 -0.09 4 1 0.00 -0.13 0.11 0.01 0.10 -0.11 0.00 -0.25 0.23 5 1 -0.23 0.01 0.14 -0.50 0.01 0.31 -0.11 0.01 0.07 6 6 0.00 0.01 0.02 0.00 -0.02 -0.02 -0.07 -0.02 -0.03 7 1 0.01 -0.15 -0.09 -0.01 0.19 0.11 -0.02 0.22 0.12 8 1 -0.10 -0.01 -0.06 0.11 0.01 0.07 0.64 0.06 0.45 9 1 0.10 0.00 -0.07 -0.12 0.00 0.09 0.27 -0.01 -0.22 10 6 -0.05 -0.04 0.06 0.01 0.01 -0.01 0.01 0.00 0.01 11 1 0.13 0.01 0.10 -0.01 0.00 -0.01 -0.13 -0.02 -0.08 12 1 -0.03 0.46 -0.42 0.01 -0.08 0.07 0.00 0.06 -0.06 13 1 0.50 -0.04 -0.37 -0.10 0.01 0.07 -0.01 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3138.1740 3148.1236 3705.4635 Red. masses -- 1.1025 1.1015 1.0689 Frc consts -- 6.3969 6.4320 8.6469 IR Inten -- 34.7965 21.2267 21.6064 Raman Activ -- 99.9714 61.5119 80.4815 Depolar (P) -- 0.7427 0.7261 0.3069 Depolar (U) -- 0.8524 0.8413 0.4697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.20 0.13 0.00 -0.02 -0.01 0.00 0.00 0.00 4 1 -0.01 0.53 -0.49 0.00 -0.03 0.03 0.00 0.00 0.00 5 1 0.38 -0.03 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 0.04 0.00 0.03 0.02 0.00 0.00 0.00 8 1 0.26 0.03 0.18 0.12 0.01 0.08 0.00 0.00 0.00 9 1 0.15 0.00 -0.12 0.06 0.00 -0.05 0.00 0.00 0.00 10 6 -0.01 -0.01 0.02 -0.07 0.02 -0.05 0.00 0.00 0.00 11 1 0.02 0.00 0.02 0.71 0.10 0.48 0.00 0.00 0.00 12 1 -0.01 0.15 -0.13 0.00 -0.31 0.28 0.00 0.00 0.00 13 1 0.15 -0.01 -0.11 0.15 -0.01 -0.13 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 -0.92 -0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Molecular mass: 90.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 408.15014 655.04214 655.99856 X 0.99904 -0.01057 0.04261 Y 0.02298 0.95296 -0.30223 Z -0.03741 0.30292 0.95228 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21221 0.13223 0.13203 Rotational constants (GHZ): 4.42176 2.75515 2.75114 Zero-point vibrational energy 366358.3 (Joules/Mol) 87.56173 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 199.45 278.14 337.50 358.74 370.16 (Kelvin) 384.80 487.20 513.16 582.90 667.19 763.20 1080.45 1252.82 1330.49 1336.29 1360.71 1400.42 1513.73 1529.45 1785.05 1837.97 1862.52 1987.41 2043.35 2047.01 2081.36 2157.72 2183.01 2185.82 2195.37 2198.59 2232.83 4392.69 4398.63 4408.07 4488.98 4496.34 4508.33 4511.69 4515.13 4529.44 5331.33 Zero-point correction= 0.139538 (Hartree/Particle) Thermal correction to Energy= 0.147517 Thermal correction to Enthalpy= 0.148461 Thermal correction to Gibbs Free Energy= 0.108620 Sum of electronic and zero-point Energies= -308.662616 Sum of electronic and thermal Energies= -308.654638 Sum of electronic and thermal Enthalpies= -308.653694 Sum of electronic and thermal Free Energies= -308.693535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.568 28.888 83.853 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.406 Rotational 0.889 2.981 26.664 Vibrational 90.791 22.926 17.783 Vibration 1 0.614 1.915 2.823 Vibration 2 0.635 1.849 2.196 Vibration 3 0.654 1.788 1.844 Vibration 4 0.662 1.764 1.735 Vibration 5 0.667 1.750 1.680 Vibration 6 0.673 1.733 1.613 Vibration 7 0.719 1.598 1.219 Vibration 8 0.732 1.562 1.137 Vibration 9 0.770 1.459 0.944 Vibration 10 0.821 1.331 0.755 Vibration 11 0.885 1.183 0.586 Q Log10(Q) Ln(Q) Total Bot 0.109245D-49 -49.961597 -115.040828 Total V=0 0.166542D+15 14.221523 32.746267 Vib (Bot) 0.216895D-62 -62.663751 -144.288619 Vib (Bot) 1 0.146735D+01 0.166533 0.383455 Vib (Bot) 2 0.103402D+01 0.014530 0.033457 Vib (Bot) 3 0.837951D+00 -0.076781 -0.176795 Vib (Bot) 4 0.783000D+00 -0.106238 -0.244622 Vib (Bot) 5 0.755970D+00 -0.121495 -0.279753 Vib (Bot) 6 0.723547D+00 -0.140534 -0.323590 Vib (Bot) 7 0.548833D+00 -0.260560 -0.599962 Vib (Bot) 8 0.515035D+00 -0.288163 -0.663521 Vib (Bot) 9 0.438277D+00 -0.358251 -0.824904 Vib (Bot) 10 0.365656D+00 -0.436928 -1.006063 Vib (Bot) 11 0.301370D+00 -0.520900 -1.199416 Vib (V=0) 0.330650D+02 1.519369 3.498476 Vib (V=0) 1 0.205019D+01 0.311795 0.717935 Vib (V=0) 2 0.164857D+01 0.217106 0.499906 Vib (V=0) 3 0.147579D+01 0.169024 0.389192 Vib (V=0) 4 0.142903D+01 0.155040 0.356993 Vib (V=0) 5 0.140636D+01 0.148097 0.341006 Vib (V=0) 6 0.137950D+01 0.139722 0.321721 Vib (V=0) 7 0.124244D+01 0.094275 0.217077 Vib (V=0) 8 0.121782D+01 0.085582 0.197060 Vib (V=0) 9 0.116490D+01 0.066287 0.152632 Vib (V=0) 10 0.111944D+01 0.049000 0.112827 Vib (V=0) 11 0.108380D+01 0.034950 0.080475 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335979D+08 7.526312 17.329973 Rotational 0.149914D+06 5.175842 11.917818 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000506 -0.000004568 -0.000001383 2 6 0.000000505 0.000000270 0.000000457 3 1 0.000000444 0.000004513 0.000000155 4 1 0.000002964 -0.000001114 0.000000762 5 1 -0.000003026 -0.000000513 -0.000000708 6 6 -0.000002956 0.000003278 -0.000000769 7 1 -0.000003489 0.000006984 0.000000332 8 1 -0.000001949 0.000002117 -0.000000673 9 1 -0.000007491 0.000001642 -0.000002507 10 6 -0.000000473 -0.000004261 0.000000344 11 1 0.000001021 -0.000005148 0.000000155 12 1 0.000002630 -0.000007456 -0.000000071 13 1 -0.000003339 -0.000007428 0.000000134 14 8 0.000001971 0.000000683 0.000000447 15 1 0.000008158 0.000005027 0.000001210 16 8 0.000004526 0.000005974 0.000002114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008158 RMS 0.000003394 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) -0.000005( 17) -0.000001( 33) 2 C 0.000001( 2) 0.000000( 18) 0.000000( 34) 3 H 0.000000( 3) 0.000005( 19) 0.000000( 35) 4 H 0.000003( 4) -0.000001( 20) 0.000001( 36) 5 H -0.000003( 5) -0.000001( 21) -0.000001( 37) 6 C -0.000003( 6) 0.000003( 22) -0.000001( 38) 7 H -0.000003( 7) 0.000007( 23) 0.000000( 39) 8 H -0.000002( 8) 0.000002( 24) -0.000001( 40) 9 H -0.000007( 9) 0.000002( 25) -0.000003( 41) 10 C 0.000000( 10) -0.000004( 26) 0.000000( 42) 11 H 0.000001( 11) -0.000005( 27) 0.000000( 43) 12 H 0.000003( 12) -0.000007( 28) 0.000000( 44) 13 H -0.000003( 13) -0.000007( 29) 0.000000( 45) 14 O 0.000002( 14) 0.000001( 30) 0.000000( 46) 15 H 0.000008( 15) 0.000005( 31) 0.000001( 47) 16 O 0.000005( 16) 0.000006( 32) 0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000008158 RMS 0.000003394 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 --- 0.00119 0.00213 0.00254 0.00311 0.00463 Eigenvalues --- 0.00910 0.01046 0.01413 0.01696 0.03172 Eigenvalues --- 0.04957 0.05496 0.05650 0.05936 0.06333 Eigenvalues --- 0.07189 0.07740 0.10822 0.10835 0.11043 Eigenvalues --- 0.11173 0.11897 0.13001 0.14943 0.18701 Eigenvalues --- 0.19966 0.21497 0.25807 0.41721 0.42520 Eigenvalues --- 0.51576 0.54543 0.65185 0.72997 0.73817 Eigenvalues --- 0.74218 0.79136 0.81043 0.83056 0.86112 Eigenvalues --- 0.86813 0.95784 Angle between quadratic step and forces= 79.26 degrees. Linear search not attempted -- first point. TrRot= -0.000024 -0.000012 0.000005 -0.000008 0.000008 -0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.23999 0.00000 0.00000 0.00007 0.00005 -0.23993 Y1 0.47483 0.00000 0.00000 0.00002 0.00001 0.47484 Z1 0.50682 0.00000 0.00000 0.00001 0.00002 0.50684 X2 -0.28467 0.00000 0.00000 0.00005 0.00006 -0.28461 Y2 0.59051 0.00000 0.00000 0.00001 0.00000 0.59051 Z2 3.40182 0.00000 0.00000 0.00002 0.00002 3.40184 X3 1.63134 0.00000 0.00000 0.00005 0.00007 1.63141 Y3 0.46950 0.00000 0.00000 0.00017 0.00013 0.46962 Z3 4.17337 0.00000 0.00000 0.00002 0.00002 4.17338 X4 -1.40175 0.00000 0.00000 0.00017 0.00016 -1.40159 Y4 -0.96993 0.00000 0.00000 -0.00008 -0.00007 -0.96999 Z4 4.17305 0.00000 0.00000 0.00001 0.00003 4.17308 X5 -1.13051 0.00000 0.00000 -0.00009 -0.00004 -1.13055 Y5 2.37378 0.00000 0.00000 -0.00005 -0.00005 2.37374 Z5 4.02363 0.00000 0.00000 0.00001 0.00002 4.02365 X6 1.44267 0.00000 0.00000 0.00009 0.00010 1.44277 Y6 2.55510 0.00000 0.00000 0.00003 -0.00001 2.55509 Z6 -0.60358 0.00000 0.00000 0.00005 0.00004 -0.60354 X7 3.35566 0.00000 0.00000 -0.00015 -0.00013 3.35553 Y7 2.43794 0.00001 0.00000 0.00066 0.00059 2.43854 Z7 0.18228 0.00000 0.00000 0.00072 0.00070 0.18298 X8 1.55676 0.00000 0.00000 0.00080 0.00079 1.55755 Y8 2.38039 0.00000 0.00000 -0.00051 -0.00054 2.37984 Z8 -2.66039 0.00000 0.00000 0.00013 0.00012 -2.66027 X9 0.67759 -0.00001 0.00000 -0.00045 -0.00040 0.67719 Y9 4.42725 0.00000 0.00000 0.00000 -0.00002 4.42723 Z9 -0.16165 0.00000 0.00000 -0.00077 -0.00077 -0.16242 X10 -2.91747 0.00000 0.00000 0.00008 0.00006 -2.91741 Y10 0.55561 0.00000 0.00000 0.00002 0.00006 0.55567 Z10 -0.59166 0.00000 0.00000 -0.00002 0.00001 -0.59165 X11 -2.86855 0.00000 0.00000 0.00014 0.00010 -2.86845 Y11 0.31773 -0.00001 0.00000 0.00058 0.00061 0.31834 Z11 -2.64319 0.00000 0.00000 -0.00008 -0.00005 -2.64324 X12 -4.06897 0.00000 0.00000 0.00031 0.00027 -4.06870 Y12 -0.96315 -0.00001 0.00000 -0.00039 -0.00034 -0.96349 Z12 0.21378 0.00000 0.00000 -0.00047 -0.00043 0.21335 X13 -3.82485 0.00000 0.00000 -0.00019 -0.00018 -3.82503 Y13 2.36727 -0.00001 0.00000 -0.00024 -0.00019 2.36708 Z13 -0.16290 0.00000 0.00000 0.00049 0.00053 -0.16237 X14 1.02229 0.00000 0.00000 -0.00033 -0.00042 1.02187 Y14 -2.45259 0.00000 0.00000 -0.00015 -0.00018 -2.45277 Z14 -2.63961 0.00000 0.00000 0.00001 0.00001 -2.63960 X15 2.84564 0.00001 0.00000 -0.00037 -0.00045 2.84518 Y15 -2.37745 0.00001 0.00000 0.00007 0.00001 -2.37744 Z15 -2.87355 0.00000 0.00000 -0.00026 -0.00027 -2.87383 X16 0.88075 0.00000 0.00000 0.00001 -0.00004 0.88071 Y16 -1.98736 0.00001 0.00000 0.00001 -0.00002 -1.98737 Z16 0.07152 0.00000 0.00000 0.00000 0.00000 0.07152 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.537402D-10 Optimization completed. -- Stationary point found. 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 44 minutes 26.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 07:03:04 2010.