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= 4068. 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 15-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; -------------- Ethyl pyruvate -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.64013 -0.47075 -1.43275 C -1.40931 0.45653 -0.68942 C -0.14001 0.46799 0.19744 O 0.11983 1.38237 0.95286 O 0.60122 -0.62726 0.02198 C -2.29128 1.67137 -0.53634 H -2.61505 1.77567 0.50541 H -3.15665 1.57798 -1.19453 H -1.72822 2.58079 -0.77491 C 1.81363 -0.70411 0.81382 H 2.43496 0.16703 0.58213 C 2.50055 -2.01047 0.46797 H 1.54078 -0.64476 1.87243 H 3.42484 -2.10635 1.04801 H 2.7541 -2.04903 -0.59595 H 1.85632 -2.8642 0.6999 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 8 0 -1.640128 -0.470745 -1.432748 2 6 0 -1.409312 0.456534 -0.689419 3 6 0 -0.140009 0.467994 0.197441 4 8 0 0.119833 1.382371 0.952857 5 8 0 0.601219 -0.627256 0.021978 6 6 0 -2.291276 1.671373 -0.536345 7 1 0 -2.615051 1.775669 0.505411 8 1 0 -3.156652 1.577982 -1.194526 9 1 0 -1.728224 2.580786 -0.774913 10 6 0 1.813631 -0.704113 0.813823 11 1 0 2.434964 0.167031 0.582130 12 6 0 2.500554 -2.010469 0.467969 13 1 0 1.540782 -0.644760 1.872435 14 1 0 3.424843 -2.106346 1.048008 15 1 0 2.754098 -2.049031 -0.595947 16 1 0 1.856321 -2.864202 0.699898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210644 0.000000 3 C 2.406056 1.548478 0.000000 4 O 3.496086 2.427454 1.214190 0.000000 5 O 2.676632 2.392263 1.334083 2.266466 0.000000 6 C 2.411680 1.509015 2.571869 2.848629 3.736568 7 H 3.123029 2.149777 2.816149 2.799014 4.043778 8 H 2.560054 2.136814 3.502824 3.922355 4.523776 9 H 3.122875 2.149758 2.816343 2.799411 4.043868 10 C 4.126742 3.740883 2.360185 2.691041 1.450127 11 H 4.590520 4.059447 2.620887 2.640895 2.075400 12 C 4.809233 4.765785 3.631602 4.173047 2.391581 13 H 4.590502 4.059434 2.620856 2.640831 2.075398 14 H 5.872246 5.740737 4.478712 4.806589 3.348627 15 H 4.743464 4.860101 3.916724 4.594852 2.652954 16 H 4.743624 4.860231 3.916800 4.594863 2.653071 6 7 8 9 10 6 C 0.000000 7 H 1.095884 0.000000 8 H 1.091238 1.795047 0.000000 9 H 1.095890 1.753256 1.795020 0.000000 10 C 4.931140 5.085043 5.826245 5.085212 0.000000 11 H 5.084425 5.300590 6.034357 4.999992 1.094819 12 C 6.125866 6.364405 6.902525 6.364506 1.515930 13 H 5.084423 4.999818 6.034295 5.300849 1.094819 14 H 7.032450 7.200331 7.868882 7.200441 2.148745 15 H 6.269031 6.683493 6.960638 6.446584 2.163500 16 H 6.269154 6.446657 6.960728 6.683706 2.163512 11 12 13 14 15 11 H 0.000000 12 C 2.181477 0.000000 13 H 1.767329 2.181478 0.000000 14 H 2.522924 1.095421 2.523013 0.000000 15 H 2.529948 1.094389 3.088206 1.776449 0.000000 16 H 3.088214 1.094389 2.529886 1.776453 1.774746 16 16 H 0.000000 Stoichiometry C5H8O3 Framework group C1[X(C5H8O3)] 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 8 0 -1.475909 1.669156 -0.000036 2 6 0 -1.567313 0.461967 -0.000004 3 6 0 -0.302514 -0.431380 -0.000015 4 8 0 -0.360401 -1.644189 -0.000049 5 8 0 0.818856 0.291327 0.000015 6 6 0 -2.870928 -0.298107 0.000038 7 1 0 -2.927385 -0.953525 -0.876434 8 1 0 -3.703430 0.407400 -0.000173 9 1 0 -2.927539 -0.953103 0.876822 10 6 0 2.057461 -0.462813 0.000021 11 1 0 2.070016 -1.109028 0.883694 12 6 0 3.197898 0.535909 0.000005 13 1 0 2.070008 -1.109051 -0.883635 14 1 0 4.155064 0.003197 0.000133 15 1 0 3.157567 1.175236 0.887316 16 1 0 3.157706 1.175074 -0.887429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4783437 1.1684717 0.9429731 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -2.789064218295 3.154247085758 -0.000068705609 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 O1 Shell 2 SP 3 bf 2 - 5 -2.789064218295 3.154247085758 -0.000068705609 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 O1 Shell 3 SP 1 bf 6 - 9 -2.789064218295 3.154247085758 -0.000068705609 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -2.789064218295 3.154247085758 -0.000068705609 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.961792286067 0.872990753293 -0.000008288427 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 -2.961792286067 0.872990753293 -0.000008288427 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 -2.961792286067 0.872990753293 -0.000008288427 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.961792286067 0.872990753293 -0.000008288427 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.571669348126 -0.815189134350 -0.000028210584 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.571669348126 -0.815189134350 -0.000028210584 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.571669348126 -0.815189134350 -0.000028210584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.571669348126 -0.815189134350 -0.000028210584 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -0.681058388491 -3.107067361314 -0.000091943563 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 -0.681058388491 -3.107067361314 -0.000091943563 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 -0.681058388491 -3.107067361314 -0.000091943563 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -0.681058388491 -3.107067361314 -0.000091943563 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 1.547413948723 0.550528226570 0.000028335592 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 18 SP 3 bf 62 - 65 1.547413948723 0.550528226570 0.000028335592 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 19 SP 1 bf 66 - 69 1.547413948723 0.550528226570 0.000028335592 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 1.547413948723 0.550528226570 0.000028335592 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -5.425267989120 -0.563341236653 0.000071895174 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 22 SP 3 bf 77 - 80 -5.425267989120 -0.563341236653 0.000071895174 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 23 SP 1 bf 81 - 84 -5.425267989120 -0.563341236653 0.000071895174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -5.425267989120 -0.563341236653 0.000071895174 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.531956778963 -1.801900376232 -1.656219668001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.531956778963 -1.801900376232 -1.656219668001 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -6.998468536363 0.769875325924 -0.000327252397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -6.998468536363 0.769875325924 -0.000327252397 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.532246170572 -1.801103708289 1.656953507095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.532246170572 -1.801103708289 1.656953507095 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 31 S 6 bf 97 - 97 3.888037522464 -0.874590659320 0.000039813918 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 32 SP 3 bf 98 - 101 3.888037522464 -0.874590659320 0.000039813918 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 33 SP 1 bf 102 - 105 3.888037522464 -0.874590659320 0.000039813918 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 34 D 1 bf 106 - 111 3.888037522464 -0.874590659320 0.000039813918 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 3.911764214205 -2.095758899082 1.669939124482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 3.911764214205 -2.095758899082 1.669939124482 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 6.043152004656 1.012720919323 0.000008782405 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 C12 Shell 38 SP 3 bf 115 - 118 6.043152004656 1.012720919323 0.000008782405 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 C12 Shell 39 SP 1 bf 119 - 122 6.043152004656 1.012720919323 0.000008782405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 6.043152004656 1.012720919323 0.000008782405 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 3.911748750650 -2.095802058482 -1.669828664573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 3.911748750650 -2.095802058482 -1.669828664573 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 7.851932505220 0.006040612583 0.000250962761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 7.851932505220 0.006040612583 0.000250962761 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 5.966936243212 2.220873981480 1.676784848443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 5.966936243212 2.220873981480 1.676784848443 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.967199614276 2.220567660225 -1.676998304087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.967199614276 2.220567660225 -1.676998304087 0.1612777588D+00 0.1000000000D+01 There are 136 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.6152443540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -421.022199700 A.U. after 15 cycles Convg = 0.5831D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. 30 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 275 with in-core refinement. Isotropic polarizability for W= 0.000000 59.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20403 -19.16222 -19.15400 -10.32535 -10.29578 Alpha occ. eigenvalues -- -10.25353 -10.19647 -10.19156 -1.11705 -1.05792 Alpha occ. eigenvalues -- -1.02912 -0.78676 -0.75889 -0.67745 -0.61161 Alpha occ. eigenvalues -- -0.56383 -0.50393 -0.49534 -0.48002 -0.45782 Alpha occ. eigenvalues -- -0.43921 -0.42614 -0.41974 -0.40565 -0.39272 Alpha occ. eigenvalues -- -0.37469 -0.36418 -0.36007 -0.31651 -0.31210 Alpha occ. eigenvalues -- -0.25242 Alpha virt. eigenvalues -- -0.07156 0.05909 0.09547 0.11201 0.11649 Alpha virt. eigenvalues -- 0.14346 0.14449 0.15501 0.16683 0.17150 Alpha virt. eigenvalues -- 0.18927 0.21479 0.22936 0.26690 0.27779 Alpha virt. eigenvalues -- 0.33186 0.38038 0.51049 0.51142 0.52157 Alpha virt. eigenvalues -- 0.53280 0.55453 0.56103 0.58136 0.61882 Alpha virt. eigenvalues -- 0.63524 0.64007 0.65503 0.67465 0.71593 Alpha virt. eigenvalues -- 0.72517 0.75735 0.79073 0.82725 0.84054 Alpha virt. eigenvalues -- 0.84359 0.87507 0.89526 0.89771 0.90656 Alpha virt. eigenvalues -- 0.91783 0.93293 0.97404 0.98344 0.99447 Alpha virt. eigenvalues -- 0.99600 1.02355 1.06409 1.11761 1.13474 Alpha virt. eigenvalues -- 1.19552 1.26252 1.32350 1.35864 1.40226 Alpha virt. eigenvalues -- 1.41371 1.45428 1.48642 1.58201 1.59246 Alpha virt. eigenvalues -- 1.63073 1.67666 1.71194 1.75276 1.77386 Alpha virt. eigenvalues -- 1.80873 1.82238 1.86969 1.88054 1.89798 Alpha virt. eigenvalues -- 1.91813 1.95641 1.98163 2.03298 2.06107 Alpha virt. eigenvalues -- 2.08079 2.11221 2.12708 2.16986 2.24276 Alpha virt. eigenvalues -- 2.26026 2.30517 2.32711 2.32933 2.41087 Alpha virt. eigenvalues -- 2.43041 2.46351 2.59331 2.59939 2.62212 Alpha virt. eigenvalues -- 2.68956 2.80372 2.84052 2.92117 2.97113 Alpha virt. eigenvalues -- 3.10610 3.21291 3.88082 4.03422 4.05716 Alpha virt. eigenvalues -- 4.16896 4.30630 4.38016 4.48360 4.66418 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20403 -19.16222 -19.15400 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0.00000 0.00000 123 4XX -0.00007 0.00000 0.00000 0.00001 0.00000 124 4YY 0.00001 -0.00001 0.00000 0.00007 0.00001 125 4ZZ 0.00001 0.00000 0.00002 0.00003 -0.00001 126 4XY 0.00000 0.00000 -0.00002 -0.00004 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00007 0.00001 0.00007 -0.00011 -0.00002 130 2S 0.00006 0.00001 0.00001 -0.00005 -0.00004 131 14 H 1S -0.00002 0.00000 0.00001 -0.00004 -0.00001 132 2S -0.00033 -0.00001 0.00000 -0.00025 0.00001 133 15 H 1S 0.00006 0.00000 0.00001 0.00008 -0.00001 134 2S -0.00002 0.00000 0.00001 0.00014 0.00001 135 16 H 1S 0.00006 0.00000 0.00001 0.00008 -0.00001 136 2S -0.00002 0.00000 0.00001 0.00014 0.00001 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.25353 -10.19647 -10.19156 -1.11705 -1.05792 1 1 O 1S -0.00004 -0.00001 0.00000 -0.03346 -0.19201 2 2S -0.00016 -0.00008 -0.00001 0.07388 0.41374 3 2PX 0.00003 -0.00001 0.00001 0.00171 -0.01288 4 2PY 0.00000 0.00001 0.00000 -0.03167 -0.16081 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00112 0.00006 0.00004 0.06211 0.41505 7 3PX -0.00009 0.00055 -0.00007 0.00197 -0.00453 8 3PY -0.00024 -0.00009 -0.00001 -0.00888 -0.06208 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00010 -0.00001 0.00000 -0.00115 -0.01286 11 4YY -0.00007 0.00006 0.00000 0.00239 0.00917 12 4ZZ -0.00009 -0.00012 -0.00001 -0.00034 -0.00786 13 4XY 0.00001 -0.00008 0.00001 -0.00067 0.00177 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 -0.00136 0.00000 -0.03321 -0.11540 17 2S -0.00017 -0.00026 -0.00003 0.06404 0.22151 18 2PX 0.00010 0.00024 -0.00001 0.02395 0.01136 19 2PY 0.00000 0.00004 -0.00001 0.01646 0.18473 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00155 0.00424 0.00029 0.01272 0.08157 22 3PX 0.00008 -0.00357 0.00033 -0.00896 -0.01262 23 3PY -0.00161 -0.00091 -0.00012 -0.00462 -0.06338 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 -0.00037 0.00000 0.00164 -0.01988 26 4YY -0.00004 -0.00021 -0.00001 0.00537 0.02092 27 4ZZ -0.00005 -0.00012 -0.00002 -0.00471 -0.01950 28 4XY -0.00001 -0.00018 0.00000 -0.00327 0.00481 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.00003 0.00000 -0.11666 0.01439 32 2S -0.00020 -0.00026 0.00002 0.22581 -0.02796 33 2PX -0.00011 0.00007 0.00004 0.07963 -0.03598 34 2PY 0.00008 0.00003 0.00006 -0.02968 0.04034 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00017 0.00011 0.00014 0.04843 -0.01367 37 3PX 0.00252 -0.00142 0.00055 -0.03406 0.03154 38 3PY -0.00038 0.00050 -0.00027 0.02033 0.02432 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00016 -0.00010 0.00006 -0.00007 0.00419 41 4YY 0.00007 -0.00007 0.00005 0.00708 0.00131 42 4ZZ -0.00006 -0.00010 0.00002 -0.02006 0.00328 43 4XY 0.00003 -0.00010 0.00003 0.01207 -0.00728 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 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0.00014 0.00000 121 3PY 0.00174 -0.00086 -0.00100 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00060 123 4XX 0.00010 -0.00009 -0.00003 -0.00010 0.00000 124 4YY -0.00011 0.00000 0.00002 0.00002 0.00000 125 4ZZ -0.00002 0.00002 0.00001 0.00000 0.00000 126 4XY -0.00012 0.00001 0.00000 0.00009 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 129 13 H 1S -0.00127 0.00006 0.00290 0.00000 0.00000 130 2S -0.00284 0.00063 0.00255 0.00000 0.00000 131 14 H 1S 0.00015 -0.00001 0.00000 -0.00001 0.00000 132 2S 0.00086 -0.00022 -0.00006 -0.00011 0.00000 133 15 H 1S -0.00001 0.00003 0.00000 0.00002 0.00002 134 2S -0.00031 0.00031 0.00020 0.00001 0.00005 135 16 H 1S -0.00001 0.00003 0.00000 0.00002 0.00002 136 2S -0.00031 0.00031 0.00020 0.00001 0.00005 111 112 113 114 115 111 4YZ 0.00233 112 11 H 1S 0.00434 0.21696 113 2S 0.00103 0.10688 0.14696 114 12 C 1S 0.00000 0.00000 0.00013 2.05056 115 2S 0.00000 -0.00013 -0.00222 -0.01161 0.30028 116 2PX 0.00000 -0.00013 -0.00184 0.00000 0.00000 117 2PY 0.00000 -0.00029 -0.00385 0.00000 0.00000 118 2PZ 0.00077 -0.00011 -0.00165 0.00000 0.00000 119 3S 0.00000 -0.00290 -0.00813 -0.03304 0.22666 120 3PX 0.00000 -0.00113 -0.00249 0.00000 0.00000 121 3PY 0.00000 -0.00313 -0.00857 0.00000 0.00000 122 3PZ 0.00037 -0.00047 -0.00200 0.00000 0.00000 123 4XX 0.00000 -0.00001 -0.00017 -0.00138 -0.00184 124 4YY 0.00000 0.00003 0.00017 -0.00140 -0.00137 125 4ZZ 0.00000 0.00000 0.00016 -0.00150 0.00053 126 4XY 0.00000 0.00002 -0.00002 0.00000 0.00000 127 4XZ -0.00005 0.00002 0.00006 0.00000 0.00000 128 4YZ -0.00009 0.00004 0.00022 0.00000 0.00000 129 13 H 1S 0.00434 -0.00054 -0.00866 0.00000 -0.00013 130 2S 0.00103 -0.00866 -0.02680 0.00013 -0.00222 131 14 H 1S 0.00000 -0.00001 -0.00022 -0.00169 0.02721 132 2S 0.00000 -0.00019 0.00024 -0.00057 0.00991 133 15 H 1S 0.00005 -0.00001 -0.00065 -0.00173 0.02812 134 2S 0.00027 -0.00071 -0.00410 -0.00071 0.01198 135 16 H 1S 0.00005 0.00000 0.00033 -0.00173 0.02812 136 2S 0.00027 0.00041 0.00409 -0.00071 0.01198 116 117 118 119 120 116 2PX 0.39343 117 2PY 0.00000 0.39480 118 2PZ 0.00000 0.00000 0.41010 119 3S 0.00000 0.00000 0.00000 0.28552 120 3PX 0.09674 0.00000 0.00000 0.00000 0.07763 121 3PY 0.00000 0.10398 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.11461 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00072 0.00000 124 4YY 0.00000 0.00000 0.00000 -0.00092 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00106 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S -0.00013 -0.00029 -0.00011 -0.00290 -0.00113 130 2S -0.00184 -0.00385 -0.00165 -0.00813 -0.00249 131 14 H 1S 0.07399 0.02349 0.00000 0.03443 0.04602 132 2S 0.04715 0.01437 0.00000 0.01073 0.04402 133 15 H 1S 0.00019 0.03263 0.06456 0.03618 0.00007 134 2S 0.00009 0.01946 0.03826 0.01332 0.00009 135 16 H 1S 0.00019 0.03261 0.06458 0.03618 0.00007 136 2S 0.00009 0.01944 0.03827 0.01332 0.00009 121 122 123 124 125 121 3PY 0.08666 122 3PZ 0.00000 0.10141 123 4XX 0.00000 0.00000 0.00121 124 4YY 0.00000 0.00000 0.00001 0.00031 125 4ZZ 0.00000 0.00000 -0.00026 0.00008 0.00123 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S -0.00313 -0.00047 -0.00001 0.00003 0.00000 130 2S -0.00857 -0.00199 -0.00017 0.00017 0.00016 131 14 H 1S 0.01523 0.00000 0.00369 -0.00030 -0.00085 132 2S 0.01433 0.00000 0.00370 -0.00048 -0.00234 133 15 H 1S 0.02117 0.04431 -0.00086 0.00003 0.00282 134 2S 0.02019 0.03997 -0.00208 0.00020 0.00264 135 16 H 1S 0.02116 0.04432 -0.00086 0.00003 0.00283 136 2S 0.02018 0.03998 -0.00208 0.00020 0.00264 126 127 128 129 130 126 4XY 0.00116 127 4XZ 0.00000 0.00013 128 4YZ 0.00000 0.00000 0.00163 129 13 H 1S 0.00002 0.00002 0.00004 0.21696 130 2S -0.00002 0.00006 0.00022 0.10688 0.14695 131 14 H 1S 0.00307 0.00000 0.00000 -0.00001 -0.00022 132 2S 0.00062 0.00000 0.00000 -0.00019 0.00024 133 15 H 1S 0.00001 0.00001 0.00363 0.00000 0.00033 134 2S 0.00000 0.00000 0.00077 0.00041 0.00409 135 16 H 1S 0.00001 0.00001 0.00362 -0.00001 -0.00065 136 2S 0.00000 0.00000 0.00077 -0.00071 -0.00410 131 132 133 134 135 131 14 H 1S 0.21116 132 2S 0.10605 0.13769 133 15 H 1S -0.00040 -0.00607 0.21065 134 2S -0.00561 -0.01472 0.10139 0.12816 135 16 H 1S -0.00040 -0.00607 -0.00042 -0.00603 0.21065 136 2S -0.00561 -0.01472 -0.00603 -0.01685 0.10139 136 136 2S 0.12816 Gross orbital populations: 1 1 1 O 1S 1.99249 2 2S 0.91396 3 2PX 1.15235 4 2PY 0.93922 5 2PZ 0.76588 6 3S 1.04072 7 3PX 0.66620 8 3PY 0.42962 9 3PZ 0.50574 10 4XX -0.01552 11 4YY 0.00030 12 4ZZ -0.00762 13 4XY 0.00717 14 4XZ 0.00010 15 4YZ 0.01121 16 2 C 1S 1.99223 17 2S 0.73390 18 2PX 0.73665 19 2PY 0.74249 20 2PZ 0.46910 21 3S 0.44236 22 3PX 0.13847 23 3PY 0.03404 24 3PZ 0.27869 25 4XX -0.00364 26 4YY 0.01260 27 4ZZ -0.02615 28 4XY 0.04230 29 4XZ 0.00340 30 4YZ 0.01505 31 3 C 1S 1.99204 32 2S 0.73055 33 2PX 0.68971 34 2PY 0.74120 35 2PZ 0.51158 36 3S 0.31750 37 3PX 0.07969 38 3PY 0.00727 39 3PZ 0.28390 40 4XX 0.00317 41 4YY 0.01736 42 4ZZ -0.02847 43 4XY 0.05514 44 4XZ 0.00944 45 4YZ 0.02222 46 4 O 1S 1.99244 47 2S 0.90384 48 2PX 1.11194 49 2PY 0.92395 50 2PZ 0.83543 51 3S 1.05120 52 3PX 0.67382 53 3PY 0.42692 54 3PZ 0.55907 55 4XX -0.01470 56 4YY -0.00026 57 4ZZ -0.01043 58 4XY 0.00712 59 4XZ 0.00010 60 4YZ 0.01064 61 5 O 1S 1.99228 62 2S 0.89959 63 2PX 0.83361 64 2PY 1.02723 65 2PZ 1.05888 66 3S 1.00672 67 3PX 0.36607 68 3PY 0.57438 69 3PZ 0.66470 70 4XX 0.01414 71 4YY -0.00934 72 4ZZ -0.01398 73 4XY 0.01246 74 4XZ 0.00421 75 4YZ 0.00410 76 6 C 1S 1.99189 77 2S 0.67884 78 2PX 0.69981 79 2PY 0.73519 80 2PZ 0.72045 81 3S 0.64646 82 3PX 0.30277 83 3PY 0.34368 84 3PZ 0.37578 85 4XX -0.00024 86 4YY 0.00075 87 4ZZ 0.00572 88 4XY 0.00999 89 4XZ 0.00108 90 4YZ 0.00990 91 7 H 1S 0.51722 92 2S 0.29468 93 8 H 1S 0.52238 94 2S 0.29853 95 9 H 1S 0.51722 96 2S 0.29469 97 10 C 1S 1.99198 98 2S 0.69665 99 2PX 0.57948 100 2PY 0.70029 101 2PZ 0.76450 102 3S 0.53794 103 3PX 0.16025 104 3PY 0.23460 105 3PZ 0.32933 106 4XX 0.00122 107 4YY -0.00125 108 4ZZ 0.00688 109 4XY 0.01656 110 4XZ 0.00657 111 4YZ 0.01667 112 11 H 1S 0.53229 113 2S 0.30331 114 12 C 1S 1.99184 115 2S 0.67815 116 2PX 0.70400 117 2PY 0.70782 118 2PZ 0.72755 119 3S 0.63615 120 3PX 0.29662 121 3PY 0.31739 122 3PZ 0.37369 123 4XX 0.00123 124 4YY -0.00217 125 4ZZ 0.00598 126 4XY 0.00926 127 4XZ 0.00124 128 4YZ 0.01197 129 13 H 1S 0.53229 130 2S 0.30331 131 14 H 1S 0.52445 132 2S 0.32075 133 15 H 1S 0.52420 134 2S 0.30717 135 16 H 1S 0.52420 136 2S 0.30717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.964377 0.569694 -0.069386 0.001992 0.004255 -0.074559 2 C 0.569694 4.651409 0.266624 -0.066679 -0.072747 0.318898 3 C -0.069386 0.266624 4.596518 0.508160 0.255809 -0.117357 4 O 0.001992 -0.066679 0.508160 8.074219 -0.075570 0.013935 5 O 0.004255 -0.072747 0.255809 -0.075570 8.235117 0.004175 6 C -0.074559 0.318898 -0.117357 0.013935 0.004175 5.315743 7 H 0.001269 -0.018546 0.002743 0.000869 -0.000025 0.353762 8 H 0.003183 -0.024011 0.005404 0.000259 -0.000033 0.353913 9 H 0.001268 -0.018543 0.002741 0.000865 -0.000026 0.353760 10 C -0.000213 0.005782 -0.014376 -0.000083 0.191148 -0.000200 11 H -0.000015 -0.000145 -0.004515 0.006134 -0.033967 -0.000002 12 C -0.000022 -0.000074 0.004571 0.000834 -0.043439 0.000000 13 H -0.000015 -0.000145 -0.004515 0.006135 -0.033967 -0.000002 14 H 0.000000 0.000003 -0.000052 0.000014 0.002848 0.000000 15 H 0.000002 -0.000014 -0.000043 -0.000010 0.000727 0.000000 16 H 0.000002 -0.000014 -0.000043 -0.000010 0.000727 0.000000 7 8 9 10 11 12 1 O 0.001269 0.003183 0.001268 -0.000213 -0.000015 -0.000022 2 C -0.018546 -0.024011 -0.018543 0.005782 -0.000145 -0.000074 3 C 0.002743 0.005404 0.002741 -0.014376 -0.004515 0.004571 4 O 0.000869 0.000259 0.000865 -0.000083 0.006134 0.000834 5 O -0.000025 -0.000033 -0.000026 0.191148 -0.033967 -0.043439 6 C 0.353762 0.353913 0.353760 -0.000200 -0.000002 0.000000 7 H 0.517776 -0.022180 -0.023763 0.000001 0.000000 0.000000 8 H -0.022180 0.526548 -0.022180 0.000002 0.000000 0.000000 9 H -0.023763 -0.022180 0.517787 0.000001 0.000001 0.000000 10 C 0.000001 0.000002 0.000001 4.826227 0.374279 0.373975 11 H 0.000000 0.000000 0.000001 0.374279 0.577675 -0.038379 12 C 0.000000 0.000000 0.000000 0.373975 -0.038379 5.085263 13 H 0.000001 0.000000 0.000000 0.374277 -0.044655 -0.038378 14 H 0.000000 0.000000 0.000000 -0.030348 -0.000175 0.365734 15 H 0.000000 0.000000 0.000000 -0.029414 -0.005469 0.375315 16 H 0.000000 0.000000 0.000000 -0.029413 0.004833 0.375318 13 14 15 16 1 O -0.000015 0.000000 0.000002 0.000002 2 C -0.000145 0.000003 -0.000014 -0.000014 3 C -0.004515 -0.000052 -0.000043 -0.000043 4 O 0.006135 0.000014 -0.000010 -0.000010 5 O -0.033967 0.002848 0.000727 0.000727 6 C -0.000002 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.374277 -0.030348 -0.029414 -0.029413 11 H -0.044655 -0.000175 -0.005469 0.004833 12 C -0.038378 0.365734 0.375315 0.375318 13 H 0.577673 -0.000173 0.004833 -0.005470 14 H -0.000173 0.560958 -0.026807 -0.026807 15 H 0.004833 -0.026807 0.541576 -0.029328 16 H -0.005470 -0.026807 -0.029328 0.541578 Mulliken atomic charges: 1 1 O -0.401834 2 C 0.388509 3 C 0.567715 4 O -0.471066 5 O -0.435033 6 C -0.522067 7 H 0.188095 8 H 0.179095 9 H 0.188089 10 C -0.041646 11 H 0.164399 12 C -0.460718 13 H 0.164402 14 H 0.154805 15 H 0.168629 16 H 0.168626 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.401834 2 C 0.388509 3 C 0.567715 4 O -0.471066 5 O -0.435033 6 C 0.033213 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.287155 11 H 0.000000 12 C 0.031342 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.591074 2 C 0.738720 3 C 0.931408 4 O -0.653154 5 O -0.878858 6 C -0.135792 7 H 0.040693 8 H 0.010061 9 H 0.040674 10 C 0.566631 11 H -0.048514 12 C 0.043790 13 H -0.048508 14 H -0.013320 15 H -0.001376 16 H -0.001382 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.591074 2 C 0.738720 3 C 0.931408 4 O -0.653154 5 O -0.878858 6 C -0.044365 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.469610 11 H 0.000000 12 C 0.027712 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1224.6661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0210 Y= -0.9863 Z= 0.0002 Tot= 1.4196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0801 YY= -55.6168 ZZ= -44.5249 XY= 1.5891 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6605 YY= -9.8762 ZZ= 1.2157 XY= 1.5891 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2147 YYY= 1.5593 ZZZ= 0.0002 XYY= 7.8477 XXY= -6.8056 XXZ= 0.0008 XZZ= -1.6205 YZZ= -0.3347 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1153.6391 YYYY= -311.8419 ZZZZ= -58.4139 XXXY= -5.9376 XXXZ= 0.0006 YYYX= 3.5545 YYYZ= 0.0010 ZZZX= -0.0022 ZZZY= -0.0006 XXYY= -257.7136 XXZZ= -210.5748 YYZZ= -53.2025 XXYZ= -0.0015 YYXZ= 0.0009 ZZXY= 0.4835 N-N= 3.726152443540D+02 E-N=-1.729286471107D+03 KE= 4.172392879386D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20403 29.02401 2 (A)--O -19.16222 29.02660 3 (A)--O -19.15400 29.02596 4 (A)--O -10.32535 15.88586 5 (A)--O -10.29578 15.88547 6 (A)--O -10.25353 15.88665 7 (A)--O -10.19647 15.88053 8 (A)--O -10.19156 15.88155 9 (A)--O -1.11705 2.47335 10 (A)--O -1.05792 2.70457 11 (A)--O -1.02912 2.80296 12 (A)--O -0.78676 1.58030 13 (A)--O -0.75889 1.50739 14 (A)--O -0.67745 1.62919 15 (A)--O -0.61161 1.59719 16 (A)--O -0.56383 1.75819 17 (A)--O -0.50393 1.24371 18 (A)--O -0.49534 1.75550 19 (A)--O -0.48002 2.44441 20 (A)--O -0.45782 1.13594 21 (A)--O -0.43921 1.96257 22 (A)--O -0.42614 1.47384 23 (A)--O -0.41974 1.32893 24 (A)--O -0.40565 1.24633 25 (A)--O -0.39272 1.43117 26 (A)--O -0.37469 1.38129 27 (A)--O -0.36418 1.69220 28 (A)--O -0.36007 1.97236 29 (A)--O -0.31651 2.36468 30 (A)--O -0.31210 2.18767 31 (A)--O -0.25242 2.44927 32 (A)--V -0.07156 2.06724 33 (A)--V 0.05909 2.09656 34 (A)--V 0.09547 0.99534 35 (A)--V 0.11201 1.61392 36 (A)--V 0.11649 1.37635 37 (A)--V 0.14346 0.94494 38 (A)--V 0.14449 1.16481 39 (A)--V 0.15501 1.07644 40 (A)--V 0.16683 1.13575 41 (A)--V 0.17150 1.05951 42 (A)--V 0.18927 1.07697 43 (A)--V 0.21479 2.13549 44 (A)--V 0.22936 1.69553 45 (A)--V 0.26690 2.31072 46 (A)--V 0.27779 2.16778 47 (A)--V 0.33186 2.13098 48 (A)--V 0.38038 2.13831 49 (A)--V 0.51049 1.95126 50 (A)--V 0.51142 2.29259 51 (A)--V 0.52157 1.81119 52 (A)--V 0.53280 1.64745 53 (A)--V 0.55453 1.83635 54 (A)--V 0.56103 1.84932 55 (A)--V 0.58136 2.32077 56 (A)--V 0.61882 2.67956 57 (A)--V 0.63524 2.67330 58 (A)--V 0.64007 1.96584 59 (A)--V 0.65503 2.89315 60 (A)--V 0.67465 3.21795 61 (A)--V 0.71593 2.47840 62 (A)--V 0.72517 2.27098 63 (A)--V 0.75735 2.55350 64 (A)--V 0.79073 2.21430 65 (A)--V 0.82725 2.55565 66 (A)--V 0.84054 2.52058 67 (A)--V 0.84359 2.64943 68 (A)--V 0.87507 2.57924 69 (A)--V 0.89526 2.50514 70 (A)--V 0.89771 2.52895 71 (A)--V 0.90656 2.56654 72 (A)--V 0.91783 2.59462 73 (A)--V 0.93293 2.66136 74 (A)--V 0.97404 2.49605 75 (A)--V 0.98344 3.31914 76 (A)--V 0.99447 2.64433 77 (A)--V 0.99600 3.42312 78 (A)--V 1.02355 2.53465 79 (A)--V 1.06409 2.57495 80 (A)--V 1.11761 3.27386 81 (A)--V 1.13474 2.95348 82 (A)--V 1.19552 2.74483 83 (A)--V 1.26252 2.99126 84 (A)--V 1.32350 2.46885 85 (A)--V 1.35864 2.54870 86 (A)--V 1.40226 2.46998 87 (A)--V 1.41371 2.62225 88 (A)--V 1.45428 2.76207 89 (A)--V 1.48642 2.66740 90 (A)--V 1.58201 3.21141 91 (A)--V 1.59246 3.03161 92 (A)--V 1.63073 3.00841 93 (A)--V 1.67666 2.83347 94 (A)--V 1.71194 2.82446 95 (A)--V 1.75276 3.02641 96 (A)--V 1.77386 3.28910 97 (A)--V 1.80873 2.87517 98 (A)--V 1.82238 3.10211 99 (A)--V 1.86969 3.24159 100 (A)--V 1.88054 3.12439 101 (A)--V 1.89798 3.13495 102 (A)--V 1.91813 3.24630 103 (A)--V 1.95641 3.39101 104 (A)--V 1.98163 3.59973 105 (A)--V 2.03298 3.55371 106 (A)--V 2.06107 3.32116 107 (A)--V 2.08079 3.67287 108 (A)--V 2.11221 3.80467 109 (A)--V 2.12708 3.43532 110 (A)--V 2.16986 3.65100 111 (A)--V 2.24276 3.56767 112 (A)--V 2.26026 3.72647 113 (A)--V 2.30517 3.65256 114 (A)--V 2.32711 3.66935 115 (A)--V 2.32933 3.83954 116 (A)--V 2.41087 4.12243 117 (A)--V 2.43041 3.74206 118 (A)--V 2.46351 4.05619 119 (A)--V 2.59331 3.85101 120 (A)--V 2.59939 4.28794 121 (A)--V 2.62212 4.40801 122 (A)--V 2.68956 3.97898 123 (A)--V 2.80372 5.09859 124 (A)--V 2.84052 4.52059 125 (A)--V 2.92117 4.86992 126 (A)--V 2.97113 5.13727 127 (A)--V 3.10610 5.08477 128 (A)--V 3.21291 5.06275 129 (A)--V 3.88082 10.27874 130 (A)--V 4.03422 10.45414 131 (A)--V 4.05716 10.41825 132 (A)--V 4.16896 10.27275 133 (A)--V 4.30630 10.47164 134 (A)--V 4.38016 10.57233 135 (A)--V 4.48360 10.88929 136 (A)--V 4.66418 11.65835 Total kinetic energy from orbitals= 4.172392879386D+02 Exact polarizability: 74.717 2.350 62.304 0.000 0.000 42.626 Approx polarizability: 82.298 5.670 108.787 0.000 -0.001 61.132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000718 -0.000000911 -0.000000757 2 6 0.000000631 -0.000006144 -0.000000613 3 6 -0.000004599 0.000002254 -0.000002453 4 8 -0.000000834 0.000000900 -0.000000372 5 8 0.000006854 0.000000299 0.000004635 6 6 0.000002285 -0.000002674 -0.000003020 7 1 -0.000002789 -0.000001754 -0.000002565 8 1 -0.000001609 -0.000003005 -0.000002099 9 1 -0.000002084 -0.000001729 -0.000001904 10 6 -0.000008451 0.000000295 -0.000003637 11 1 0.000000478 0.000002291 0.000001455 12 6 0.000004628 0.000001938 0.000002596 13 1 0.000001279 0.000002502 0.000001664 14 1 0.000000225 0.000002664 0.000002868 15 1 0.000001956 0.000001410 0.000002268 16 1 0.000001313 0.000001665 0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008451 RMS 0.000002807 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000001( 1) -0.000001( 17) -0.000001( 33) 2 C 0.000001( 2) -0.000006( 18) -0.000001( 34) 3 C -0.000005( 3) 0.000002( 19) -0.000002( 35) 4 O -0.000001( 4) 0.000001( 20) 0.000000( 36) 5 O 0.000007( 5) 0.000000( 21) 0.000005( 37) 6 C 0.000002( 6) -0.000003( 22) -0.000003( 38) 7 H -0.000003( 7) -0.000002( 23) -0.000003( 39) 8 H -0.000002( 8) -0.000003( 24) -0.000002( 40) 9 H -0.000002( 9) -0.000002( 25) -0.000002( 41) 10 C -0.000008( 10) 0.000000( 26) -0.000004( 42) 11 H 0.000000( 11) 0.000002( 27) 0.000001( 43) 12 C 0.000005( 12) 0.000002( 28) 0.000003( 44) 13 H 0.000001( 13) 0.000003( 29) 0.000002( 45) 14 H 0.000000( 14) 0.000003( 30) 0.000003( 46) 15 H 0.000002( 15) 0.000001( 31) 0.000002( 47) 16 H 0.000001( 16) 0.000002( 32) 0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000008451 RMS 0.000002807 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.6152443540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 372.6152443540 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) = -421.021574008 A.U. after 10 cycles Convg = 0.3928D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 59.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20589 -19.15783 -19.15369 -10.32472 -10.29140 Alpha occ. eigenvalues -- -10.25940 -10.20101 -10.18845 -1.11809 -1.05376 Alpha occ. eigenvalues -- -1.02948 -0.79252 -0.75293 -0.68040 -0.61375 Alpha occ. eigenvalues -- -0.56540 -0.50779 -0.49121 -0.47980 -0.45578 Alpha occ. eigenvalues -- -0.43485 -0.42645 -0.41969 -0.41298 -0.39096 Alpha occ. eigenvalues -- -0.37736 -0.36335 -0.36182 -0.31490 -0.31422 Alpha occ. eigenvalues -- -0.24924 Alpha virt. eigenvalues -- -0.06868 0.06148 0.08724 0.10846 0.12397 Alpha virt. eigenvalues -- 0.13581 0.13830 0.15320 0.16569 0.17566 Alpha virt. eigenvalues -- 0.18501 0.21325 0.22775 0.26931 0.28052 Alpha virt. eigenvalues -- 0.33402 0.38333 0.50835 0.51319 0.51521 Alpha virt. eigenvalues -- 0.52533 0.54946 0.56465 0.58601 0.61670 Alpha virt. eigenvalues -- 0.63818 0.64095 0.65235 0.67776 0.72018 Alpha virt. eigenvalues -- 0.72312 0.75565 0.79347 0.82861 0.83436 Alpha virt. eigenvalues -- 0.85092 0.86475 0.88960 0.89316 0.90913 Alpha virt. eigenvalues -- 0.92155 0.93516 0.96776 0.98378 0.99583 Alpha virt. eigenvalues -- 0.99919 1.02511 1.06574 1.11704 1.13847 Alpha virt. eigenvalues -- 1.19430 1.26054 1.32589 1.35650 1.39714 Alpha virt. eigenvalues -- 1.41724 1.45478 1.48473 1.58110 1.59406 Alpha virt. eigenvalues -- 1.63333 1.67541 1.71456 1.75175 1.77394 Alpha virt. eigenvalues -- 1.81132 1.82350 1.87183 1.87543 1.89888 Alpha virt. eigenvalues -- 1.92106 1.95363 1.97950 2.03208 2.06619 Alpha virt. eigenvalues -- 2.08160 2.11369 2.12129 2.16767 2.24252 Alpha virt. eigenvalues -- 2.26061 2.30329 2.32400 2.32723 2.41305 Alpha virt. eigenvalues -- 2.43044 2.46736 2.59474 2.59669 2.62113 Alpha virt. eigenvalues -- 2.69012 2.80389 2.84024 2.92385 2.97326 Alpha virt. eigenvalues -- 3.10685 3.21402 3.88211 4.03647 4.05957 Alpha virt. eigenvalues -- 4.16188 4.31129 4.37562 4.48276 4.66668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.965052 0.569046 -0.069594 0.001997 0.004450 -0.074096 2 C 0.569046 4.648649 0.264630 -0.065596 -0.072212 0.324152 3 C -0.069594 0.264630 4.604538 0.507294 0.251300 -0.117056 4 O 0.001997 -0.065596 0.507294 8.072660 -0.075336 0.013369 5 O 0.004450 -0.072212 0.251300 -0.075336 8.237524 0.004099 6 C -0.074096 0.324152 -0.117056 0.013369 0.004099 5.307588 7 H 0.001275 -0.019063 0.002704 0.000786 -0.000026 0.354121 8 H 0.002905 -0.023987 0.005356 0.000251 -0.000032 0.356071 9 H 0.001274 -0.019060 0.002703 0.000782 -0.000026 0.354119 10 C -0.000219 0.005904 -0.014131 0.000205 0.193593 -0.000201 11 H -0.000016 -0.000143 -0.004365 0.006285 -0.034125 -0.000002 12 C -0.000022 -0.000064 0.004615 0.000859 -0.043679 0.000000 13 H -0.000016 -0.000143 -0.004366 0.006286 -0.034126 -0.000002 14 H 0.000000 0.000003 -0.000050 0.000015 0.002904 0.000000 15 H 0.000002 -0.000015 -0.000041 -0.000010 0.000839 0.000000 16 H 0.000002 -0.000015 -0.000041 -0.000010 0.000839 0.000000 7 8 9 10 11 12 1 O 0.001275 0.002905 0.001274 -0.000219 -0.000016 -0.000022 2 C -0.019063 -0.023987 -0.019060 0.005904 -0.000143 -0.000064 3 C 0.002704 0.005356 0.002703 -0.014131 -0.004365 0.004615 4 O 0.000786 0.000251 0.000782 0.000205 0.006285 0.000859 5 O -0.000026 -0.000032 -0.000026 0.193593 -0.034125 -0.043679 6 C 0.354121 0.356071 0.354119 -0.000201 -0.000002 0.000000 7 H 0.515696 -0.021595 -0.023678 0.000001 0.000000 0.000000 8 H -0.021595 0.515312 -0.021594 0.000002 0.000000 0.000000 9 H -0.023678 -0.021594 0.515705 0.000001 0.000001 0.000000 10 C 0.000001 0.000002 0.000001 4.820668 0.373963 0.372890 11 H 0.000000 0.000000 0.000001 0.373963 0.580241 -0.038828 12 C 0.000000 0.000000 0.000000 0.372890 -0.038828 5.089805 13 H 0.000001 0.000000 0.000000 0.373961 -0.044966 -0.038827 14 H 0.000000 0.000000 0.000000 -0.030840 -0.000110 0.363464 15 H 0.000000 0.000000 0.000000 -0.028969 -0.005513 0.374980 16 H 0.000000 0.000000 0.000000 -0.028968 0.004866 0.374983 13 14 15 16 1 O -0.000016 0.000000 0.000002 0.000002 2 C -0.000143 0.000003 -0.000015 -0.000015 3 C -0.004366 -0.000050 -0.000041 -0.000041 4 O 0.006286 0.000015 -0.000010 -0.000010 5 O -0.034126 0.002904 0.000839 0.000839 6 C -0.000002 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.373961 -0.030840 -0.028969 -0.028968 11 H -0.044966 -0.000110 -0.005513 0.004866 12 C -0.038827 0.363464 0.374980 0.374983 13 H 0.580238 -0.000109 0.004866 -0.005515 14 H -0.000109 0.574577 -0.027616 -0.027617 15 H 0.004866 -0.027616 0.542863 -0.029371 16 H -0.005515 -0.027617 -0.029371 0.542867 Mulliken atomic charges: 1 1 O -0.402038 2 C 0.387915 3 C 0.566507 4 O -0.469838 5 O -0.435986 6 C -0.522162 7 H 0.189778 8 H 0.187312 9 H 0.189775 10 C -0.037859 11 H 0.162714 12 C -0.460173 13 H 0.162716 14 H 0.145379 15 H 0.167983 16 H 0.167979 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.402038 2 C 0.387915 3 C 0.566507 4 O -0.469838 5 O -0.435986 6 C 0.044703 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.287570 11 H 0.000000 12 C 0.021167 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.590013 2 C 0.738632 3 C 0.935584 4 O -0.652771 5 O -0.879766 6 C -0.138718 7 H 0.043192 8 H 0.017486 9 H 0.043175 10 C 0.562553 11 H -0.049474 12 C 0.047998 13 H -0.049468 14 H -0.022637 15 H -0.002882 16 H -0.002889 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.590013 2 C 0.738632 3 C 0.935584 4 O -0.652771 5 O -0.879766 6 C -0.034866 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.463611 11 H 0.000000 12 C 0.019589 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1224.7554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6622 Y= -0.9976 Z= 0.0002 Tot= 1.1973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2111 YY= -55.6017 ZZ= -44.5292 XY= 1.5995 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5696 YY= -9.8210 ZZ= 1.2514 XY= 1.5995 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9564 YYY= 1.5076 ZZZ= 0.0002 XYY= 7.4242 XXY= -6.8554 XXZ= 0.0008 XZZ= -1.8422 YZZ= -0.3516 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1158.2455 YYYY= -311.7782 ZZZZ= -58.4318 XXXY= -6.3879 XXXZ= 0.0004 YYYX= 3.5647 YYYZ= 0.0010 ZZZX= -0.0022 ZZZY= -0.0006 XXYY= -257.7443 XXZZ= -210.6490 YYZZ= -53.2127 XXYZ= -0.0015 YYXZ= 0.0009 ZZXY= 0.5263 N-N= 3.726152443540D+02 E-N=-1.729279783475D+03 KE= 4.172398291784D+02 Exact polarizability: 74.691 2.320 62.320 0.000 0.000 42.639 Approx polarizability: 82.236 5.553 108.801 0.000 -0.001 61.167 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001199473 -0.000013969 0.000000496 2 6 -0.002100680 -0.000082647 -0.000001997 3 6 -0.002732643 -0.001352712 0.000000419 4 8 0.001426103 0.000628092 0.000000296 5 8 0.003427413 0.000386578 0.000000253 6 6 0.000585710 0.000308945 0.000002021 7 1 -0.000130606 -0.000010247 -0.000008919 8 1 0.000091178 -0.000134210 -0.000000612 9 1 -0.000129828 -0.000010837 0.000008131 10 6 -0.001931618 0.000412185 -0.000001482 11 1 0.000128007 -0.000090328 0.000012847 12 6 0.000028702 0.000045752 0.000001358 13 1 0.000128592 -0.000090819 -0.000012032 14 1 0.000239713 -0.000143938 -0.000000724 15 1 -0.000114393 0.000073968 -0.000003496 16 1 -0.000115122 0.000074186 0.000003441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427413 RMS 0.000842230 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.6152443540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 372.6152443540 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) = -421.023092216 A.U. after 10 cycles Convg = 0.3854D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 59.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20222 -19.16662 -19.15432 -10.32598 -10.30015 Alpha occ. eigenvalues -- -10.24768 -10.20452 -10.18213 -1.11611 -1.06206 Alpha occ. eigenvalues -- -1.02875 -0.78181 -0.76439 -0.67489 -0.60930 Alpha occ. eigenvalues -- -0.56202 -0.50066 -0.49978 -0.48024 -0.46065 Alpha occ. eigenvalues -- -0.44389 -0.42802 -0.41935 -0.40024 -0.39033 Alpha occ. eigenvalues -- -0.37610 -0.36176 -0.35611 -0.31820 -0.30983 Alpha occ. eigenvalues -- -0.25547 Alpha virt. eigenvalues -- -0.07451 0.05666 0.10171 0.10788 0.11672 Alpha virt. eigenvalues -- 0.14354 0.15047 0.15750 0.16504 0.17570 Alpha virt. eigenvalues -- 0.19653 0.21244 0.23457 0.26462 0.27524 Alpha virt. eigenvalues -- 0.32992 0.37740 0.50693 0.51423 0.52776 Alpha virt. eigenvalues -- 0.54005 0.55801 0.55822 0.57788 0.62101 Alpha virt. eigenvalues -- 0.63171 0.63898 0.65785 0.67224 0.71163 Alpha virt. eigenvalues -- 0.72780 0.75916 0.78799 0.82575 0.83596 Alpha virt. eigenvalues -- 0.84677 0.88532 0.89357 0.90455 0.90592 Alpha virt. eigenvalues -- 0.91311 0.93456 0.98020 0.98299 0.99296 Alpha virt. eigenvalues -- 0.99335 1.02233 1.06269 1.11826 1.13104 Alpha virt. eigenvalues -- 1.19679 1.26451 1.32104 1.36034 1.40705 Alpha virt. eigenvalues -- 1.41047 1.45396 1.48828 1.58255 1.59097 Alpha virt. eigenvalues -- 1.62831 1.67802 1.70930 1.75212 1.77534 Alpha virt. eigenvalues -- 1.80602 1.82126 1.86744 1.88319 1.89964 Alpha virt. eigenvalues -- 1.91447 1.95972 1.98397 2.03382 2.05591 Alpha virt. eigenvalues -- 2.07988 2.11063 2.13279 2.17199 2.24231 Alpha virt. eigenvalues -- 2.25964 2.30620 2.33154 2.33196 2.40873 Alpha virt. eigenvalues -- 2.43066 2.45976 2.58991 2.60319 2.62402 Alpha virt. eigenvalues -- 2.68906 2.80354 2.84078 2.91840 2.96910 Alpha virt. eigenvalues -- 3.10541 3.21184 3.87943 4.03188 4.05477 Alpha virt. eigenvalues -- 4.17600 4.30122 4.38474 4.48461 4.66170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.963736 0.570327 -0.069188 0.001988 0.004058 -0.075046 2 C 0.570327 4.654896 0.268354 -0.067769 -0.073246 0.313146 3 C -0.069188 0.268354 4.588944 0.508963 0.260179 -0.117611 4 O 0.001988 -0.067769 0.508963 8.075819 -0.075805 0.014504 5 O 0.004058 -0.073246 0.260179 -0.075805 8.232837 0.004254 6 C -0.075046 0.313146 -0.117611 0.014504 0.004254 5.324655 7 H 0.001263 -0.018023 0.002785 0.000955 -0.000025 0.353377 8 H 0.003474 -0.024007 0.005451 0.000267 -0.000033 0.351505 9 H 0.001262 -0.018020 0.002783 0.000951 -0.000025 0.353374 10 C -0.000207 0.005656 -0.014609 -0.000370 0.188547 -0.000198 11 H -0.000014 -0.000148 -0.004656 0.005988 -0.033813 -0.000001 12 C -0.000021 -0.000083 0.004530 0.000810 -0.043212 0.000000 13 H -0.000014 -0.000148 -0.004656 0.005990 -0.033813 -0.000001 14 H 0.000000 0.000003 -0.000053 0.000013 0.002792 0.000000 15 H 0.000002 -0.000013 -0.000044 -0.000010 0.000619 0.000000 16 H 0.000002 -0.000013 -0.000044 -0.000010 0.000619 0.000000 7 8 9 10 11 12 1 O 0.001263 0.003474 0.001262 -0.000207 -0.000014 -0.000021 2 C -0.018023 -0.024007 -0.018020 0.005656 -0.000148 -0.000083 3 C 0.002785 0.005451 0.002783 -0.014609 -0.004656 0.004530 4 O 0.000955 0.000267 0.000951 -0.000370 0.005988 0.000810 5 O -0.000025 -0.000033 -0.000025 0.188547 -0.033813 -0.043212 6 C 0.353377 0.351505 0.353374 -0.000198 -0.000001 0.000000 7 H 0.519858 -0.022770 -0.023850 0.000001 0.000000 0.000000 8 H -0.022770 0.538075 -0.022769 0.000002 0.000000 0.000000 9 H -0.023850 -0.022769 0.519871 0.000001 0.000001 0.000000 10 C 0.000001 0.000002 0.000001 4.832383 0.374543 0.374789 11 H 0.000000 0.000000 0.000001 0.374543 0.575149 -0.037932 12 C 0.000000 0.000000 0.000000 0.374789 -0.037932 5.081275 13 H 0.000001 0.000000 0.000000 0.374541 -0.044358 -0.037931 14 H 0.000000 0.000000 0.000000 -0.029862 -0.000235 0.367755 15 H 0.000000 0.000000 0.000000 -0.029851 -0.005429 0.375634 16 H 0.000000 0.000000 0.000000 -0.029851 0.004802 0.375637 13 14 15 16 1 O -0.000014 0.000000 0.000002 0.000002 2 C -0.000148 0.000003 -0.000013 -0.000013 3 C -0.004656 -0.000053 -0.000044 -0.000044 4 O 0.005990 0.000013 -0.000010 -0.000010 5 O -0.033813 0.002792 0.000619 0.000619 6 C -0.000001 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.374541 -0.029862 -0.029851 -0.029851 11 H -0.044358 -0.000235 -0.005429 0.004802 12 C -0.037931 0.367755 0.375634 0.375637 13 H 0.575147 -0.000234 0.004802 -0.005430 14 H -0.000234 0.547681 -0.026009 -0.026009 15 H 0.004802 -0.026009 0.540298 -0.029292 16 H -0.005430 -0.026009 -0.029292 0.540298 Mulliken atomic charges: 1 1 O -0.401620 2 C 0.389088 3 C 0.568871 4 O -0.472284 5 O -0.433933 6 C -0.521956 7 H 0.186428 8 H 0.170805 9 H 0.186421 10 C -0.045515 11 H 0.166102 12 C -0.461250 13 H 0.166104 14 H 0.164157 15 H 0.169293 16 H 0.169291 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.401620 2 C 0.389088 3 C 0.568871 4 O -0.472284 5 O -0.433933 6 C 0.021698 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.286691 11 H 0.000000 12 C 0.041490 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.592182 2 C 0.739114 3 C 0.926835 4 O -0.653549 5 O -0.877331 6 C -0.133148 7 H 0.038274 8 H 0.002614 9 H 0.038254 10 C 0.570303 11 H -0.047499 12 C 0.039521 13 H -0.047493 14 H -0.004071 15 H 0.000182 16 H 0.000177 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.592182 2 C 0.739114 3 C 0.926835 4 O -0.653549 5 O -0.877331 6 C -0.054006 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.475311 11 H 0.000000 12 C 0.035809 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1224.5813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3800 Y= -0.9750 Z= 0.0002 Tot= 1.6897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9545 YY= -55.6322 ZZ= -44.5211 XY= 1.5802 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7481 YY= -9.9296 ZZ= 1.1815 XY= 1.5802 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5213 YYY= 1.6113 ZZZ= 0.0001 XYY= 8.2715 XXY= -6.7562 XXZ= 0.0009 XZZ= -1.3986 YZZ= -0.3177 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1149.2091 YYYY= -311.9075 ZZZZ= -58.3971 XXXY= -5.4675 XXXZ= 0.0007 YYYX= 3.5460 YYYZ= 0.0010 ZZZX= -0.0022 ZZZY= -0.0006 XXYY= -257.6909 XXZZ= -210.5042 YYZZ= -53.1930 XXYZ= -0.0014 YYXZ= 0.0009 ZZXY= 0.4418 N-N= 3.726152443540D+02 E-N=-1.729292872760D+03 KE= 4.172388776987D+02 Exact polarizability: 74.789 2.382 62.293 0.000 0.000 42.605 Approx polarizability: 82.435 5.789 108.791 0.000 -0.001 61.099 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001198774 0.000024070 0.000000498 2 6 0.002104959 0.000108131 -0.000002114 3 6 0.002702369 0.001346327 0.000000579 4 8 -0.001428295 -0.000644698 0.000000229 5 8 -0.003409215 -0.000375955 0.000000190 6 6 -0.000581571 -0.000319295 0.000002243 7 1 0.000124252 0.000014451 0.000004094 8 1 -0.000116737 0.000155401 -0.000000715 9 1 0.000124939 0.000013809 -0.000004908 10 6 0.001941349 -0.000410649 -0.000001487 11 1 -0.000129463 0.000081317 -0.000006895 12 6 -0.000039674 -0.000038928 0.000001311 13 1 -0.000128836 0.000080829 0.000007708 14 1 -0.000205254 0.000126617 -0.000000787 15 1 0.000120354 -0.000080793 0.000007122 16 1 0.000119599 -0.000080633 -0.000007069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409215 RMS 0.000839296 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.6152443540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 372.6152443540 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) = -421.023044260 A.U. after 10 cycles Convg = 0.4732D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 9.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 59.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20329 -19.16349 -19.15232 -10.32413 -10.29676 Alpha occ. eigenvalues -- -10.25230 -10.19582 -10.19287 -1.11612 -1.05934 Alpha occ. eigenvalues -- -1.02764 -0.78663 -0.75862 -0.67768 -0.61132 Alpha occ. eigenvalues -- -0.56302 -0.50317 -0.49590 -0.47837 -0.45769 Alpha occ. eigenvalues -- -0.44017 -0.42597 -0.41943 -0.40642 -0.39273 Alpha occ. eigenvalues -- -0.37522 -0.36440 -0.35966 -0.31572 -0.31083 Alpha occ. eigenvalues -- -0.25268 Alpha virt. eigenvalues -- -0.07172 0.05975 0.09610 0.11243 0.11765 Alpha virt. eigenvalues -- 0.14321 0.14484 0.15504 0.16644 0.17322 Alpha virt. eigenvalues -- 0.18977 0.21517 0.22931 0.26772 0.27731 Alpha virt. eigenvalues -- 0.33233 0.38045 0.51053 0.51224 0.52183 Alpha virt. eigenvalues -- 0.53245 0.55403 0.56138 0.58228 0.61873 Alpha virt. eigenvalues -- 0.63541 0.63991 0.65553 0.67364 0.71678 Alpha virt. eigenvalues -- 0.72531 0.75788 0.79179 0.82654 0.84212 Alpha virt. eigenvalues -- 0.84514 0.87404 0.89505 0.89606 0.90621 Alpha virt. eigenvalues -- 0.91934 0.93416 0.97263 0.98449 0.99446 Alpha virt. eigenvalues -- 0.99492 1.02387 1.06498 1.11810 1.13348 Alpha virt. eigenvalues -- 1.19579 1.26275 1.32379 1.35911 1.40218 Alpha virt. eigenvalues -- 1.41310 1.45477 1.48702 1.58228 1.59220 Alpha virt. eigenvalues -- 1.62998 1.67818 1.71173 1.75253 1.77348 Alpha virt. eigenvalues -- 1.80910 1.82334 1.86986 1.88028 1.89842 Alpha virt. eigenvalues -- 1.91796 1.95664 1.98253 2.03346 2.06094 Alpha virt. eigenvalues -- 2.08106 2.11239 2.12711 2.16986 2.24334 Alpha virt. eigenvalues -- 2.26011 2.30606 2.32674 2.32934 2.41109 Alpha virt. eigenvalues -- 2.43075 2.46359 2.59249 2.59946 2.62245 Alpha virt. eigenvalues -- 2.69059 2.80431 2.84061 2.92049 2.97189 Alpha virt. eigenvalues -- 3.10642 3.21332 3.88018 4.03446 4.05753 Alpha virt. eigenvalues -- 4.16872 4.30666 4.38077 4.48442 4.66400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.975109 0.568075 -0.069385 0.001994 0.004319 -0.074729 2 C 0.568075 4.652330 0.267431 -0.066718 -0.073464 0.321243 3 C -0.069385 0.267431 4.594323 0.509697 0.254087 -0.115307 4 O 0.001994 -0.066718 0.509697 8.064977 -0.075572 0.013788 5 O 0.004319 -0.073464 0.254087 -0.075572 8.241906 0.004151 6 C -0.074729 0.321243 -0.115307 0.013788 0.004151 5.310798 7 H 0.001289 -0.018341 0.002500 0.000865 -0.000024 0.354643 8 H 0.003095 -0.024621 0.005505 0.000258 -0.000033 0.352955 9 H 0.001288 -0.018338 0.002498 0.000861 -0.000024 0.354640 10 C -0.000213 0.005779 -0.014574 0.000056 0.190792 -0.000196 11 H -0.000015 -0.000133 -0.004290 0.006013 -0.033865 -0.000001 12 C -0.000022 -0.000075 0.004587 0.000836 -0.043511 0.000000 13 H -0.000015 -0.000132 -0.004291 0.006015 -0.033866 -0.000001 14 H 0.000000 0.000003 -0.000050 0.000014 0.002811 0.000000 15 H 0.000002 -0.000014 -0.000038 -0.000010 0.000779 0.000000 16 H 0.000002 -0.000014 -0.000038 -0.000010 0.000779 0.000000 7 8 9 10 11 12 1 O 0.001289 0.003095 0.001288 -0.000213 -0.000015 -0.000022 2 C -0.018341 -0.024621 -0.018338 0.005779 -0.000133 -0.000075 3 C 0.002500 0.005505 0.002498 -0.014574 -0.004290 0.004587 4 O 0.000865 0.000258 0.000861 0.000056 0.006013 0.000836 5 O -0.000024 -0.000033 -0.000024 0.190792 -0.033865 -0.043511 6 C 0.354643 0.352955 0.354640 -0.000196 -0.000001 0.000000 7 H 0.510891 -0.022327 -0.022783 0.000001 0.000000 0.000000 8 H -0.022327 0.533692 -0.022326 0.000002 0.000000 0.000000 9 H -0.022783 -0.022326 0.510906 0.000001 0.000001 0.000000 10 C 0.000001 0.000002 0.000001 4.825367 0.375571 0.373312 11 H 0.000000 0.000000 0.000001 0.375571 0.569891 -0.038392 12 C 0.000000 0.000000 0.000000 0.373312 -0.038392 5.087510 13 H 0.000001 0.000000 0.000000 0.375569 -0.043416 -0.038390 14 H 0.000000 0.000000 0.000000 -0.029815 -0.000174 0.366803 15 H 0.000000 0.000000 0.000000 -0.029441 -0.005465 0.374029 16 H 0.000000 0.000000 0.000000 -0.029440 0.004835 0.374032 13 14 15 16 1 O -0.000015 0.000000 0.000002 0.000002 2 C -0.000132 0.000003 -0.000014 -0.000014 3 C -0.004291 -0.000050 -0.000038 -0.000038 4 O 0.006015 0.000014 -0.000010 -0.000010 5 O -0.033866 0.002811 0.000779 0.000779 6 C -0.000001 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.375569 -0.029815 -0.029441 -0.029440 11 H -0.043416 -0.000174 -0.005465 0.004835 12 C -0.038390 0.366803 0.374029 0.374032 13 H 0.569889 -0.000173 0.004835 -0.005466 14 H -0.000173 0.555457 -0.026858 -0.026859 15 H 0.004835 -0.026858 0.549483 -0.030388 16 H -0.005466 -0.026859 -0.030388 0.549483 Mulliken atomic charges: 1 1 O -0.410793 2 C 0.386989 3 C 0.567345 4 O -0.463064 5 O -0.439264 6 C -0.521982 7 H 0.193285 8 H 0.173800 9 H 0.193277 10 C -0.042768 11 H 0.169440 12 C -0.460718 13 H 0.169442 14 H 0.158842 15 H 0.163085 16 H 0.163084 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.410793 2 C 0.386989 3 C 0.567345 4 O -0.463064 5 O -0.439264 6 C 0.038381 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.296114 11 H 0.000000 12 C 0.024293 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.604161 2 C 0.745039 3 C 0.927584 4 O -0.642694 5 O -0.882069 6 C -0.138937 7 H 0.045589 8 H 0.006266 9 H 0.045569 10 C 0.562613 11 H -0.043921 12 C 0.046151 13 H -0.043914 14 H -0.010596 15 H -0.006257 16 H -0.006262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.604161 2 C 0.745039 3 C 0.927584 4 O -0.642694 5 O -0.882069 6 C -0.041512 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.474778 11 H 0.000000 12 C 0.023036 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1224.6661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0097 Y= -1.2856 Z= 0.0002 Tot= 1.6347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1042 YY= -55.6162 ZZ= -44.5015 XY= 1.6152 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6365 YY= -9.8756 ZZ= 1.2392 XY= 1.6152 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2717 YYY= 0.4998 ZZZ= 0.0002 XYY= 7.7916 XXY= -8.3605 XXZ= 0.0009 XZZ= -1.7375 YZZ= -0.5648 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1153.7194 YYYY= -311.8895 ZZZZ= -58.3379 XXXY= -6.3995 XXXZ= 0.0005 YYYX= 3.7807 YYYZ= 0.0010 ZZZX= -0.0022 ZZZY= -0.0006 XXYY= -258.2071 XXZZ= -210.5158 YYZZ= -53.1661 XXYZ= -0.0014 YYXZ= 0.0009 ZZXY= 0.3767 N-N= 3.726152443540D+02 E-N=-1.729301365505D+03 KE= 4.172400972667D+02 Exact polarizability: 74.684 2.365 62.301 0.000 0.000 42.585 Approx polarizability: 82.259 5.691 108.786 0.000 -0.001 61.086 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004581 0.001653981 0.000000457 2 6 -0.000228769 -0.001728119 -0.000001981 3 6 -0.000434167 -0.002013474 0.000000456 4 8 -0.000159048 0.001642657 0.000000281 5 8 0.000411462 0.001095592 0.000000242 6 6 0.000364533 0.000238972 0.000002056 7 1 0.000007252 -0.000111254 0.000131403 8 1 -0.000090484 0.000002006 -0.000000681 9 1 0.000008041 -0.000111961 -0.000132146 10 6 -0.000015786 -0.000611412 -0.000001463 11 1 0.000077866 0.000016069 -0.000149072 12 6 0.000086704 -0.000119502 0.000001347 13 1 0.000078480 0.000015585 0.000149881 14 1 -0.000100672 -0.000011037 -0.000000784 15 1 -0.000004648 0.000020877 0.000172065 16 1 -0.000005344 0.000021020 -0.000172061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013474 RMS 0.000556998 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.6152443540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 372.6152443540 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) = -421.021577633 A.U. after 10 cycles Convg = 0.4937D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 59.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20478 -19.16097 -19.15570 -10.32658 -10.29480 Alpha occ. eigenvalues -- -10.25479 -10.19714 -10.19027 -1.11801 -1.05651 Alpha occ. eigenvalues -- -1.03060 -0.78692 -0.75917 -0.67722 -0.61192 Alpha occ. eigenvalues -- -0.56465 -0.50472 -0.49486 -0.48175 -0.45800 Alpha occ. eigenvalues -- -0.43820 -0.42630 -0.42014 -0.40489 -0.39271 Alpha occ. eigenvalues -- -0.37413 -0.36389 -0.36046 -0.31736 -0.31338 Alpha occ. eigenvalues -- -0.25209 Alpha virt. eigenvalues -- -0.07143 0.05842 0.09454 0.11124 0.11551 Alpha virt. eigenvalues -- 0.14328 0.14421 0.15515 0.16735 0.16981 Alpha virt. eigenvalues -- 0.18918 0.21435 0.22945 0.26603 0.27827 Alpha virt. eigenvalues -- 0.33140 0.38033 0.51043 0.51053 0.52134 Alpha virt. eigenvalues -- 0.53313 0.55501 0.56068 0.58039 0.61894 Alpha virt. eigenvalues -- 0.63507 0.64024 0.65450 0.67567 0.71511 Alpha virt. eigenvalues -- 0.72501 0.75678 0.78940 0.82818 0.83889 Alpha virt. eigenvalues -- 0.84201 0.87607 0.89535 0.89945 0.90691 Alpha virt. eigenvalues -- 0.91631 0.93185 0.97545 0.98203 0.99454 Alpha virt. eigenvalues -- 0.99741 1.02324 1.06316 1.11717 1.13604 Alpha virt. eigenvalues -- 1.19522 1.26234 1.32320 1.35815 1.40233 Alpha virt. eigenvalues -- 1.41431 1.45378 1.48582 1.58173 1.59270 Alpha virt. eigenvalues -- 1.63147 1.67514 1.71209 1.75294 1.77425 Alpha virt. eigenvalues -- 1.80839 1.82142 1.86952 1.88078 1.89756 Alpha virt. eigenvalues -- 1.91830 1.95615 1.98075 2.03251 2.06120 Alpha virt. eigenvalues -- 2.08052 2.11203 2.12703 2.16985 2.24217 Alpha virt. eigenvalues -- 2.26040 2.30426 2.32749 2.32932 2.41065 Alpha virt. eigenvalues -- 2.43006 2.46343 2.59411 2.59931 2.62179 Alpha virt. eigenvalues -- 2.68855 2.80311 2.84042 2.92164 2.97057 Alpha virt. eigenvalues -- 3.10579 3.21251 3.88144 4.03398 4.05679 Alpha virt. eigenvalues -- 4.16918 4.30593 4.37954 4.48277 4.66435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.953744 0.571186 -0.069380 0.001991 0.004192 -0.074380 2 C 0.571186 4.650746 0.265760 -0.066630 -0.072036 0.316496 3 C -0.069380 0.265760 4.598917 0.506526 0.257513 -0.119443 4 O 0.001991 -0.066630 0.506526 8.083522 -0.075562 0.014083 5 O 0.004192 -0.072036 0.257513 -0.075562 8.228364 0.004200 6 C -0.074380 0.316496 -0.119443 0.014083 0.004200 5.320922 7 H 0.001249 -0.018750 0.002991 0.000872 -0.000027 0.352815 8 H 0.003268 -0.023405 0.005305 0.000260 -0.000032 0.354805 9 H 0.001247 -0.018747 0.002989 0.000868 -0.000027 0.352813 10 C -0.000212 0.005785 -0.014168 -0.000226 0.191464 -0.000203 11 H -0.000015 -0.000158 -0.004745 0.006256 -0.034066 -0.000002 12 C -0.000022 -0.000073 0.004554 0.000832 -0.043364 0.000000 13 H -0.000015 -0.000158 -0.004745 0.006257 -0.034066 -0.000002 14 H 0.000000 0.000003 -0.000053 0.000014 0.002885 0.000000 15 H 0.000002 -0.000014 -0.000047 -0.000009 0.000676 0.000000 16 H 0.000002 -0.000014 -0.000047 -0.000009 0.000676 0.000000 7 8 9 10 11 12 1 O 0.001249 0.003268 0.001247 -0.000212 -0.000015 -0.000022 2 C -0.018750 -0.023405 -0.018747 0.005785 -0.000158 -0.000073 3 C 0.002991 0.005305 0.002989 -0.014168 -0.004745 0.004554 4 O 0.000872 0.000260 0.000868 -0.000226 0.006256 0.000832 5 O -0.000027 -0.000032 -0.000027 0.191464 -0.034066 -0.043364 6 C 0.352815 0.354805 0.352813 -0.000203 -0.000002 0.000000 7 H 0.524754 -0.022032 -0.024761 0.000001 0.000000 0.000000 8 H -0.022032 0.519484 -0.022031 0.000002 0.000000 0.000000 9 H -0.024761 -0.022031 0.524762 0.000001 0.000001 0.000000 10 C 0.000001 0.000002 0.000001 4.827375 0.372914 0.374498 11 H 0.000000 0.000000 0.000001 0.372914 0.585569 -0.038362 12 C 0.000000 0.000000 0.000000 0.374498 -0.038362 5.083314 13 H 0.000001 0.000000 0.000000 0.372912 -0.045914 -0.038361 14 H 0.000000 0.000000 0.000000 -0.030882 -0.000176 0.364625 15 H 0.000000 0.000000 0.000000 -0.029381 -0.005472 0.376520 16 H 0.000000 0.000000 0.000000 -0.029380 0.004830 0.376522 13 14 15 16 1 O -0.000015 0.000000 0.000002 0.000002 2 C -0.000158 0.000003 -0.000014 -0.000014 3 C -0.004745 -0.000053 -0.000047 -0.000047 4 O 0.006257 0.000014 -0.000009 -0.000009 5 O -0.034066 0.002885 0.000676 0.000676 6 C -0.000002 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.372912 -0.030882 -0.029381 -0.029380 11 H -0.045914 -0.000176 -0.005472 0.004830 12 C -0.038361 0.364625 0.376520 0.376522 13 H 0.585567 -0.000174 0.004830 -0.005474 14 H -0.000174 0.566496 -0.026753 -0.026754 15 H 0.004830 -0.026753 0.533782 -0.028287 16 H -0.005474 -0.026754 -0.028287 0.533785 Mulliken atomic charges: 1 1 O -0.392856 2 C 0.390009 3 C 0.568073 4 O -0.479044 5 O -0.430792 6 C -0.522105 7 H 0.182886 8 H 0.184377 9 H 0.182884 10 C -0.040500 11 H 0.159339 12 C -0.460683 13 H 0.159341 14 H 0.150770 15 H 0.174153 16 H 0.174149 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.392856 2 C 0.390009 3 C 0.568073 4 O -0.479044 5 O -0.430792 6 C 0.028042 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.278180 11 H 0.000000 12 C 0.038389 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.578016 2 C 0.732504 3 C 0.935325 4 O -0.663685 5 O -0.875587 6 C -0.132810 7 H 0.035807 8 H 0.013896 9 H 0.035790 10 C 0.570607 11 H -0.053108 12 C 0.041353 13 H -0.053102 14 H -0.015999 15 H 0.003516 16 H 0.003508 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.578016 2 C 0.732504 3 C 0.935325 4 O -0.663685 5 O -0.875587 6 C -0.047317 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.464398 11 H 0.000000 12 C 0.032377 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1224.6682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0322 Y= -0.6871 Z= 0.0002 Tot= 1.2400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0571 YY= -55.6183 ZZ= -44.5493 XY= 1.5628 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6845 YY= -9.8767 ZZ= 1.1922 XY= 1.5628 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1570 YYY= 2.6187 ZZZ= 0.0001 XYY= 7.9027 XXY= -5.2505 XXZ= 0.0008 XZZ= -1.5041 YZZ= -0.1043 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1153.5851 YYYY= -311.8015 ZZZZ= -58.4934 XXXY= -5.4797 XXXZ= 0.0006 YYYX= 3.3264 YYYZ= 0.0010 ZZZX= -0.0022 ZZZY= -0.0006 XXYY= -257.2307 XXZZ= -210.6408 YYZZ= -53.2414 XXYZ= -0.0015 YYXZ= 0.0009 ZZXY= 0.5889 N-N= 3.726152443540D+02 E-N=-1.729271273917D+03 KE= 4.172384305908D+02 Exact polarizability: 74.746 2.338 62.308 0.000 0.000 42.660 Approx polarizability: 82.342 5.647 108.797 0.000 -0.001 61.181 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003280 -0.001603192 0.000000536 2 6 0.000238449 0.001708463 -0.000002130 3 6 0.000413290 0.002035253 0.000000545 4 8 0.000156393 -0.001681791 0.000000245 5 8 -0.000392292 -0.001094485 0.000000199 6 6 -0.000353389 -0.000224859 0.000002213 7 1 -0.000013240 0.000105292 -0.000137373 8 1 0.000086009 0.000015429 -0.000000645 9 1 -0.000012556 0.000104772 0.000136507 10 6 -0.000001316 0.000627121 -0.000001505 11 1 -0.000077338 -0.000033229 0.000154852 12 6 -0.000079284 0.000104966 0.000001324 13 1 -0.000076740 -0.000033724 -0.000154033 14 1 0.000101329 -0.000004122 -0.000000729 15 1 0.000007377 -0.000013063 -0.000166501 16 1 0.000006587 -0.000012832 0.000166495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035253 RMS 0.000556126 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.6152443540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 372.6152443540 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) = -421.022275657 A.U. after 8 cycles Convg = 0.8945D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 59.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20403 -19.16222 -19.15401 -10.32536 -10.29578 Alpha occ. eigenvalues -- -10.25354 -10.19648 -10.19157 -1.11706 -1.05793 Alpha occ. eigenvalues -- -1.02912 -0.78677 -0.75890 -0.67745 -0.61162 Alpha occ. eigenvalues -- -0.56384 -0.50394 -0.49534 -0.48003 -0.45782 Alpha occ. eigenvalues -- -0.43922 -0.42616 -0.41974 -0.40566 -0.39273 Alpha occ. eigenvalues -- -0.37469 -0.36418 -0.36007 -0.31651 -0.31211 Alpha occ. eigenvalues -- -0.25242 Alpha virt. eigenvalues -- -0.07157 0.05907 0.09538 0.11195 0.11643 Alpha virt. eigenvalues -- 0.14344 0.14444 0.15500 0.16679 0.17163 Alpha virt. eigenvalues -- 0.18942 0.21478 0.22936 0.26689 0.27779 Alpha virt. eigenvalues -- 0.33186 0.38037 0.51045 0.51145 0.52156 Alpha virt. eigenvalues -- 0.53281 0.55452 0.56102 0.58137 0.61882 Alpha virt. eigenvalues -- 0.63524 0.64006 0.65503 0.67464 0.71593 Alpha virt. eigenvalues -- 0.72517 0.75735 0.79073 0.82724 0.84051 Alpha virt. eigenvalues -- 0.84356 0.87503 0.89526 0.89771 0.90658 Alpha virt. eigenvalues -- 0.91785 0.93295 0.97405 0.98345 0.99446 Alpha virt. eigenvalues -- 0.99602 1.02355 1.06409 1.11761 1.13474 Alpha virt. eigenvalues -- 1.19552 1.26252 1.32350 1.35864 1.40226 Alpha virt. eigenvalues -- 1.41370 1.45427 1.48642 1.58201 1.59246 Alpha virt. eigenvalues -- 1.63072 1.67666 1.71194 1.75275 1.77386 Alpha virt. eigenvalues -- 1.80873 1.82238 1.86968 1.88053 1.89798 Alpha virt. eigenvalues -- 1.91813 1.95641 1.98163 2.03298 2.06107 Alpha virt. eigenvalues -- 2.08078 2.11221 2.12707 2.16985 2.24276 Alpha virt. eigenvalues -- 2.26025 2.30517 2.32710 2.32933 2.41087 Alpha virt. eigenvalues -- 2.43040 2.46351 2.59330 2.59938 2.62212 Alpha virt. eigenvalues -- 2.68956 2.80371 2.84051 2.92117 2.97113 Alpha virt. eigenvalues -- 3.10610 3.21291 3.88082 4.03422 4.05715 Alpha virt. eigenvalues -- 4.16896 4.30629 4.38015 4.48359 4.66417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.964416 0.569641 -0.069379 0.001993 0.004255 -0.074560 2 C 0.569641 4.651501 0.266596 -0.066677 -0.072743 0.318887 3 C -0.069379 0.266596 4.596615 0.508115 0.255785 -0.117353 4 O 0.001993 -0.066677 0.508115 8.074251 -0.075568 0.013934 5 O 0.004255 -0.072743 0.255785 -0.075568 8.235130 0.004175 6 C -0.074560 0.318887 -0.117353 0.013934 0.004175 5.315845 7 H 0.001218 -0.018350 0.002822 0.000849 -0.000025 0.355267 8 H 0.003183 -0.024011 0.005404 0.000259 -0.000033 0.353920 9 H 0.001320 -0.018739 0.002658 0.000885 -0.000026 0.352127 10 C -0.000213 0.005781 -0.014376 -0.000082 0.191150 -0.000200 11 H -0.000015 -0.000136 -0.004564 0.006200 -0.034409 -0.000001 12 C -0.000022 -0.000074 0.004571 0.000834 -0.043438 0.000000 13 H -0.000015 -0.000154 -0.004465 0.006069 -0.033529 -0.000002 14 H 0.000000 0.000003 -0.000052 0.000014 0.002848 0.000000 15 H 0.000002 -0.000015 -0.000040 -0.000010 0.000735 0.000000 16 H 0.000002 -0.000013 -0.000045 -0.000010 0.000720 0.000000 7 8 9 10 11 12 1 O 0.001218 0.003183 0.001320 -0.000213 -0.000015 -0.000022 2 C -0.018350 -0.024011 -0.018739 0.005781 -0.000136 -0.000074 3 C 0.002822 0.005404 0.002658 -0.014376 -0.004564 0.004571 4 O 0.000849 0.000259 0.000885 -0.000082 0.006200 0.000834 5 O -0.000025 -0.000033 -0.000026 0.191150 -0.034409 -0.043438 6 C 0.355267 0.353920 0.352127 -0.000200 -0.000001 0.000000 7 H 0.508084 -0.021456 -0.023759 0.000001 0.000000 0.000000 8 H -0.021456 0.526540 -0.022913 0.000002 0.000000 0.000000 9 H -0.023759 -0.022913 0.527647 0.000001 0.000001 0.000000 10 C 0.000001 0.000002 0.000001 4.826312 0.372513 0.373988 11 H 0.000000 0.000000 0.000001 0.372513 0.587636 -0.039202 12 C 0.000000 0.000000 0.000000 0.373988 -0.039202 5.085356 13 H 0.000001 0.000000 0.000000 0.375924 -0.044651 -0.037565 14 H 0.000000 0.000000 0.000000 -0.030349 -0.000095 0.365742 15 H 0.000000 0.000000 0.000000 -0.029993 -0.005578 0.373839 16 H 0.000000 0.000000 0.000000 -0.028839 0.004824 0.376665 13 14 15 16 1 O -0.000015 0.000000 0.000002 0.000002 2 C -0.000154 0.000003 -0.000015 -0.000013 3 C -0.004465 -0.000052 -0.000040 -0.000045 4 O 0.006069 0.000014 -0.000010 -0.000010 5 O -0.033529 0.002848 0.000735 0.000720 6 C -0.000002 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.375924 -0.030349 -0.029993 -0.028839 11 H -0.044651 -0.000095 -0.005578 0.004824 12 C -0.037565 0.365742 0.373839 0.376665 13 H 0.567874 -0.000253 0.004842 -0.005363 14 H -0.000253 0.560950 -0.027579 -0.026042 15 H 0.004842 -0.027579 0.551869 -0.029325 16 H -0.005363 -0.026042 -0.029325 0.531457 Mulliken atomic charges: 1 1 O -0.401826 2 C 0.388502 3 C 0.567708 4 O -0.471056 5 O -0.435027 6 C -0.522040 7 H 0.195348 8 H 0.179104 9 H 0.180798 10 C -0.041620 11 H 0.157479 12 C -0.460693 13 H 0.171288 14 H 0.154813 15 H 0.161252 16 H 0.175969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.401826 2 C 0.388502 3 C 0.567708 4 O -0.471056 5 O -0.435027 6 C 0.033210 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.287147 11 H 0.000000 12 C 0.031341 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.591094 2 C 0.738780 3 C 0.931468 4 O -0.653207 5 O -0.878828 6 C -0.135863 7 H 0.046205 8 H 0.010094 9 H 0.035153 10 C 0.566610 11 H -0.053928 12 C 0.043767 13 H -0.043102 14 H -0.013294 15 H -0.007202 16 H 0.004440 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.591094 2 C 0.738780 3 C 0.931468 4 O -0.653207 5 O -0.878828 6 C -0.044410 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.469580 11 H 0.000000 12 C 0.027711 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1224.6671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0209 Y= -0.9862 Z= -0.2045 Tot= 1.4342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0802 YY= -55.6172 ZZ= -44.5258 XY= 1.5887 XZ= -0.0693 YZ= 0.0298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6609 YY= -9.8762 ZZ= 1.2153 XY= 1.5887 XZ= -0.0693 YZ= 0.0298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2142 YYY= 1.5595 ZZZ= -0.3789 XYY= 7.8469 XXY= -6.8050 XXZ= -1.3163 XZZ= -1.6209 YZZ= -0.3344 YYZ= -0.3116 XYZ= -0.1619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1153.6371 YYYY= -311.8442 ZZZZ= -58.4173 XXXY= -5.9437 XXXZ= -0.8029 YYYX= 3.5525 YYYZ= 0.0579 ZZZX= -0.2065 ZZZY= 0.0760 XXYY= -257.7184 XXZZ= -210.5810 YYZZ= -53.2044 XXYZ= -0.0395 YYXZ= -0.1677 ZZXY= 0.4821 N-N= 3.726152443540D+02 E-N=-1.729286242915D+03 KE= 4.172392532875D+02 Exact polarizability: 74.713 2.352 62.305 0.017 -0.038 42.623 Approx polarizability: 82.298 5.670 108.789 0.018 -0.057 61.134 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000566 0.000001479 0.000523799 2 6 0.000004585 0.000004703 -0.000369346 3 6 -0.000005913 0.000000431 -0.000537875 4 8 -0.000000992 -0.000000668 0.000613923 5 8 0.000008325 -0.000005292 0.000468666 6 6 0.000001563 0.000009526 -0.000043002 7 1 -0.000054322 0.000123120 -0.000003679 8 1 -0.000000947 0.000003653 -0.000155064 9 1 0.000050290 -0.000122374 0.000012804 10 6 -0.000010187 0.000012224 -0.000657604 11 1 -0.000062426 -0.000134489 0.000129755 12 6 0.000004734 -0.000011112 -0.000168682 13 1 0.000062971 0.000121779 0.000114274 14 1 0.000000049 -0.000003445 -0.000144302 15 1 -0.000044708 0.000143660 0.000116751 16 1 0.000046412 -0.000143195 0.000099584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657604 RMS 0.000203114 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.6152443540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 372.6152443540 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) = -421.022275950 A.U. after 8 cycles Convg = 0.9026D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 59.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20403 -19.16222 -19.15401 -10.32536 -10.29578 Alpha occ. eigenvalues -- -10.25354 -10.19648 -10.19157 -1.11706 -1.05793 Alpha occ. eigenvalues -- -1.02912 -0.78677 -0.75890 -0.67745 -0.61162 Alpha occ. eigenvalues -- -0.56384 -0.50394 -0.49534 -0.48003 -0.45782 Alpha occ. eigenvalues -- -0.43922 -0.42616 -0.41974 -0.40566 -0.39273 Alpha occ. eigenvalues -- -0.37469 -0.36418 -0.36007 -0.31651 -0.31211 Alpha occ. eigenvalues -- -0.25242 Alpha virt. eigenvalues -- -0.07157 0.05907 0.09538 0.11195 0.11643 Alpha virt. eigenvalues -- 0.14344 0.14445 0.15500 0.16679 0.17163 Alpha virt. eigenvalues -- 0.18942 0.21478 0.22936 0.26689 0.27779 Alpha virt. eigenvalues -- 0.33186 0.38037 0.51045 0.51145 0.52156 Alpha virt. eigenvalues -- 0.53281 0.55452 0.56102 0.58137 0.61882 Alpha virt. eigenvalues -- 0.63524 0.64006 0.65503 0.67464 0.71593 Alpha virt. eigenvalues -- 0.72517 0.75735 0.79073 0.82724 0.84051 Alpha virt. eigenvalues -- 0.84356 0.87503 0.89526 0.89771 0.90658 Alpha virt. eigenvalues -- 0.91785 0.93295 0.97405 0.98345 0.99446 Alpha virt. eigenvalues -- 0.99602 1.02355 1.06409 1.11761 1.13474 Alpha virt. eigenvalues -- 1.19552 1.26252 1.32350 1.35864 1.40226 Alpha virt. eigenvalues -- 1.41370 1.45427 1.48642 1.58201 1.59246 Alpha virt. eigenvalues -- 1.63072 1.67666 1.71194 1.75275 1.77386 Alpha virt. eigenvalues -- 1.80873 1.82238 1.86968 1.88053 1.89798 Alpha virt. eigenvalues -- 1.91813 1.95641 1.98163 2.03298 2.06107 Alpha virt. eigenvalues -- 2.08078 2.11221 2.12707 2.16985 2.24276 Alpha virt. eigenvalues -- 2.26025 2.30517 2.32710 2.32933 2.41087 Alpha virt. eigenvalues -- 2.43040 2.46351 2.59330 2.59938 2.62212 Alpha virt. eigenvalues -- 2.68956 2.80371 2.84051 2.92117 2.97113 Alpha virt. eigenvalues -- 3.10610 3.21291 3.88082 4.03422 4.05715 Alpha virt. eigenvalues -- 4.16896 4.30629 4.38015 4.48359 4.66417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.964417 0.569640 -0.069379 0.001993 0.004255 -0.074560 2 C 0.569640 4.651500 0.266597 -0.066678 -0.072743 0.318889 3 C -0.069379 0.266597 4.596615 0.508115 0.255785 -0.117354 4 O 0.001993 -0.066678 0.508115 8.074251 -0.075568 0.013934 5 O 0.004255 -0.072743 0.255785 -0.075568 8.235130 0.004175 6 C -0.074560 0.318889 -0.117354 0.013934 0.004175 5.315844 7 H 0.001321 -0.018742 0.002660 0.000889 -0.000026 0.352130 8 H 0.003183 -0.024010 0.005404 0.000259 -0.000033 0.353919 9 H 0.001217 -0.018347 0.002820 0.000845 -0.000025 0.355265 10 C -0.000213 0.005781 -0.014376 -0.000082 0.191150 -0.000200 11 H -0.000015 -0.000154 -0.004465 0.006068 -0.033528 -0.000002 12 C -0.000022 -0.000074 0.004571 0.000834 -0.043438 0.000000 13 H -0.000015 -0.000136 -0.004565 0.006201 -0.034410 -0.000001 14 H 0.000000 0.000003 -0.000052 0.000014 0.002848 0.000000 15 H 0.000002 -0.000013 -0.000045 -0.000010 0.000720 0.000000 16 H 0.000002 -0.000015 -0.000040 -0.000010 0.000735 0.000000 7 8 9 10 11 12 1 O 0.001321 0.003183 0.001217 -0.000213 -0.000015 -0.000022 2 C -0.018742 -0.024010 -0.018347 0.005781 -0.000154 -0.000074 3 C 0.002660 0.005404 0.002820 -0.014376 -0.004465 0.004571 4 O 0.000889 0.000259 0.000845 -0.000082 0.006068 0.000834 5 O -0.000026 -0.000033 -0.000025 0.191150 -0.033528 -0.043438 6 C 0.352130 0.353919 0.355265 -0.000200 -0.000002 0.000000 7 H 0.527633 -0.022913 -0.023759 0.000001 0.000000 0.000000 8 H -0.022913 0.526545 -0.021456 0.000002 0.000000 0.000000 9 H -0.023759 -0.021456 0.508092 0.000001 0.000001 0.000000 10 C 0.000001 0.000002 0.000001 4.826312 0.375926 0.373988 11 H 0.000000 0.000000 0.000001 0.375926 0.567875 -0.037567 12 C 0.000000 0.000000 0.000000 0.373988 -0.037567 5.085357 13 H 0.000001 0.000000 0.000000 0.372511 -0.044651 -0.039201 14 H 0.000000 0.000000 0.000000 -0.030349 -0.000254 0.365743 15 H 0.000000 0.000000 0.000000 -0.028840 -0.005361 0.376662 16 H 0.000000 0.000000 0.000000 -0.029992 0.004842 0.373841 13 14 15 16 1 O -0.000015 0.000000 0.000002 0.000002 2 C -0.000136 0.000003 -0.000013 -0.000015 3 C -0.004565 -0.000052 -0.000045 -0.000040 4 O 0.006201 0.000014 -0.000010 -0.000010 5 O -0.034410 0.002848 0.000720 0.000735 6 C -0.000001 0.000000 0.000000 0.000000 7 H 0.000001 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.372511 -0.030349 -0.028840 -0.029992 11 H -0.044651 -0.000254 -0.005361 0.004842 12 C -0.039201 0.365743 0.376662 0.373841 13 H 0.587633 -0.000093 0.004824 -0.005580 14 H -0.000093 0.560947 -0.026042 -0.027579 15 H 0.004824 -0.026042 0.531456 -0.029325 16 H -0.005580 -0.027579 -0.029325 0.551873 Mulliken atomic charges: 1 1 O -0.401827 2 C 0.388502 3 C 0.567708 4 O -0.471056 5 O -0.435026 6 C -0.522040 7 H 0.180806 8 H 0.179101 9 H 0.195346 10 C -0.041620 11 H 0.171286 12 C -0.460693 13 H 0.157482 14 H 0.154815 15 H 0.175971 16 H 0.161248 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.401827 2 C 0.388502 3 C 0.567708 4 O -0.471056 5 O -0.435026 6 C 0.033212 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.287147 11 H 0.000000 12 C 0.031341 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.591094 2 C 0.738780 3 C 0.931468 4 O -0.653207 5 O -0.878828 6 C -0.135865 7 H 0.035175 8 H 0.010091 9 H 0.046190 10 C 0.566610 11 H -0.043108 12 C 0.043766 13 H -0.053922 14 H -0.013292 15 H 0.004446 16 H -0.007209 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.591094 2 C 0.738780 3 C 0.931468 4 O -0.653207 5 O -0.878828 6 C -0.044410 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.469580 11 H 0.000000 12 C 0.027711 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1224.6671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0209 Y= -0.9862 Z= 0.2049 Tot= 1.4342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0801 YY= -55.6173 ZZ= -44.5257 XY= 1.5887 XZ= 0.0687 YZ= -0.0299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6609 YY= -9.8762 ZZ= 1.2153 XY= 1.5887 XZ= 0.0687 YZ= -0.0299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2141 YYY= 1.5596 ZZZ= 0.3792 XYY= 7.8469 XXY= -6.8051 XXZ= 1.3180 XZZ= -1.6211 YZZ= -0.3344 YYZ= 0.3119 XYZ= 0.1618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1153.6368 YYYY= -311.8443 ZZZZ= -58.4172 XXXY= -5.9436 XXXZ= 0.8041 YYYX= 3.5525 YYYZ= -0.0559 ZZZX= 0.2021 ZZZY= -0.0772 XXYY= -257.7186 XXZZ= -210.5807 YYZZ= -53.2044 XXYZ= 0.0366 YYXZ= 0.1696 ZZXY= 0.4822 N-N= 3.726152443540D+02 E-N=-1.729286247883D+03 KE= 4.172392532146D+02 Exact polarizability: 74.713 2.352 62.305 -0.017 0.037 42.623 Approx polarizability: 82.298 5.670 108.789 -0.018 0.056 61.134 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000590 0.000001575 -0.000522806 2 6 0.000004433 0.000004546 0.000365237 3 6 -0.000005867 0.000000548 0.000538875 4 8 -0.000000978 -0.000000747 -0.000613397 5 8 0.000008230 -0.000005331 -0.000468223 6 6 0.000001717 0.000009564 0.000047256 7 1 0.000049569 -0.000121786 -0.000013446 8 1 -0.000001013 0.000003742 0.000153738 9 1 -0.000053572 0.000122473 0.000002728 10 6 -0.000010138 0.000012218 0.000654634 11 1 0.000062362 0.000122277 -0.000113479 12 6 0.000004733 -0.000011156 0.000171359 13 1 -0.000061823 -0.000134969 -0.000128922 14 1 -0.000000009 -0.000003383 0.000142790 15 1 0.000047187 -0.000143401 -0.000099521 16 1 -0.000045418 0.000143831 -0.000116821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654634 RMS 0.000202705 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.3043097706D-04 Isotropic polarizability= 59.88 Bohr**3. 1 2 3 1 0.747224D+02 2 0.235112D+01 0.623040D+02 3 -0.125692D-03 -0.461446D-03 0.426219D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.5036031214D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 29 D= 1.1863268538D-03 Max difference in off-diagonal hyperpolarizabilities= 3.8176178050D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.259166D+02 K= 2 block: 1 2 1 -0.163872D+02 2 0.716266D+01 -0.192311D+01 K= 3 block: 1 2 3 1 -0.612761D-02 2 -0.273520D-03 -0.511044D-02 3 0.901901D+01 -0.198346D+02 0.114123D-01 Full mass-weighted force constant matrix: Low frequencies --- -9.8571 -4.2063 -0.0010 0.0006 0.0008 8.4843 Low frequencies --- 33.0067 65.2799 110.3270 Diagonal vibrational polarizability: 22.0752227 6.1233462 119.4852495 Diagonal vibrational hyperpolarizability: 20.6907788 0.1705915 0.1752394 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 -- 32.9936 65.2596 110.3139 Red. masses -- 3.1347 3.6156 1.0626 Frc consts -- 0.0020 0.0091 0.0076 IR Inten -- 4.1016 2.1742 0.0006 Raman Activ -- 0.3119 0.1527 0.1294 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.19 0.00 0.00 0.07 0.00 0.00 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 4 8 0.00 0.00 0.14 0.00 0.00 0.23 0.00 0.00 -0.01 5 8 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 -0.01 6 6 0.00 0.00 -0.28 0.00 0.00 -0.06 0.00 0.00 0.04 7 1 0.10 0.16 -0.40 -0.02 0.13 -0.16 -0.24 0.44 -0.28 8 1 0.00 0.00 -0.25 0.00 0.00 0.05 0.00 0.00 0.56 9 1 -0.10 -0.16 -0.40 0.02 -0.13 -0.16 0.24 -0.44 -0.28 10 6 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 0.04 11 1 0.06 0.16 0.18 -0.13 -0.19 -0.35 -0.01 0.04 0.07 12 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.00 13 1 -0.06 -0.16 0.18 0.13 0.19 -0.35 0.01 -0.04 0.07 14 1 0.00 0.00 -0.14 0.00 0.00 0.17 0.00 0.00 0.05 15 1 0.05 0.17 -0.30 -0.11 -0.22 0.33 -0.02 0.05 -0.04 16 1 -0.05 -0.17 -0.30 0.11 0.22 0.33 0.02 -0.05 -0.04 4 5 6 A A A Frequencies -- 127.4820 136.2200 260.3924 Red. masses -- 2.2055 4.1019 1.2325 Frc consts -- 0.0211 0.0448 0.0492 IR Inten -- 0.9966 2.3538 0.0306 Raman Activ -- 0.0052 0.3238 0.0100 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.10 0.23 -0.04 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 0.03 3 6 0.00 0.00 0.12 -0.03 -0.15 0.00 0.00 0.00 0.05 4 8 0.00 0.00 0.04 -0.06 -0.14 0.00 0.00 0.00 -0.01 5 8 0.00 0.00 0.20 -0.04 -0.14 0.00 0.00 0.00 0.07 6 6 0.00 0.00 -0.07 -0.05 0.17 0.00 0.00 0.00 -0.01 7 1 0.00 0.13 -0.16 -0.15 0.18 0.00 0.03 0.01 -0.02 8 1 0.00 0.00 0.01 0.06 0.30 0.00 0.00 0.00 -0.04 9 1 0.00 -0.13 -0.16 -0.15 0.18 0.00 -0.03 -0.01 -0.02 10 6 0.00 0.00 -0.13 0.04 0.03 0.00 0.00 0.00 -0.10 11 1 0.12 -0.22 -0.29 0.15 0.03 0.00 0.04 -0.11 -0.18 12 6 0.00 0.00 -0.04 -0.14 0.25 0.00 0.00 0.00 0.00 13 1 -0.12 0.22 -0.29 0.15 0.03 0.00 -0.04 0.11 -0.18 14 1 0.00 0.00 -0.44 -0.03 0.46 0.00 0.00 0.00 0.58 15 1 0.20 -0.30 0.18 -0.29 0.24 0.00 -0.37 0.29 -0.23 16 1 -0.20 0.30 0.18 -0.29 0.24 0.00 0.37 -0.29 -0.23 7 8 9 A A A Frequencies -- 286.6213 334.6267 398.2920 Red. masses -- 4.4076 3.7866 4.0648 Frc consts -- 0.2133 0.2498 0.3799 IR Inten -- 16.7921 6.3475 2.7077 Raman Activ -- 0.0814 3.9241 2.1676 Depolar (P) -- 0.3086 0.2427 0.7432 Depolar (U) -- 0.4716 0.3906 0.8527 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 -0.12 0.00 0.18 0.03 0.00 -0.19 0.05 0.00 2 6 -0.04 -0.11 0.00 0.09 0.03 0.00 -0.02 0.03 0.00 3 6 0.00 -0.04 0.00 -0.01 0.05 0.00 0.10 0.03 0.00 4 8 0.29 -0.05 0.00 0.09 0.04 0.00 0.24 0.03 0.00 5 8 -0.10 0.15 0.00 -0.08 0.08 0.00 0.13 -0.06 0.00 6 6 -0.19 0.14 0.00 0.20 -0.10 0.00 -0.07 0.11 0.00 7 1 -0.36 0.16 -0.01 0.34 -0.13 0.01 -0.17 0.12 -0.01 8 1 -0.01 0.35 0.00 0.04 -0.28 0.00 0.03 0.23 0.00 9 1 -0.36 0.16 0.01 0.34 -0.13 -0.01 -0.17 0.12 0.01 10 6 -0.13 0.11 0.00 -0.21 -0.06 0.00 0.05 -0.23 0.00 11 1 -0.19 0.10 -0.01 -0.27 -0.06 0.00 0.03 -0.21 0.01 12 6 0.04 -0.10 0.00 -0.26 -0.06 0.00 -0.19 0.00 0.00 13 1 -0.19 0.10 0.01 -0.27 -0.06 0.00 0.03 -0.21 -0.01 14 1 -0.09 -0.33 0.00 -0.22 0.03 0.00 0.01 0.36 0.00 15 1 0.20 -0.09 0.00 -0.33 -0.05 0.00 -0.45 -0.01 -0.01 16 1 0.20 -0.09 0.00 -0.33 -0.05 0.00 -0.45 -0.01 0.01 10 11 12 A A A Frequencies -- 433.0048 526.5358 608.7469 Red. masses -- 4.0832 6.5646 3.7741 Frc consts -- 0.4511 1.0723 0.8240 IR Inten -- 13.0792 0.7364 33.7983 Raman Activ -- 0.2670 1.8807 7.0276 Depolar (P) -- 0.7500 0.4223 0.2948 Depolar (U) -- 0.8571 0.5938 0.4553 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.14 -0.16 0.26 0.00 0.19 0.11 0.00 2 6 0.00 0.00 0.38 -0.03 0.23 0.00 -0.21 0.13 0.00 3 6 0.00 0.00 0.23 -0.06 -0.23 0.00 -0.07 0.03 0.00 4 8 0.00 0.00 -0.13 0.19 -0.27 0.00 0.10 0.03 0.00 5 8 0.00 0.00 -0.16 -0.16 -0.13 0.00 0.01 -0.05 0.00 6 6 0.00 0.00 -0.03 0.16 0.09 0.00 -0.25 -0.15 0.00 7 1 0.44 0.18 -0.20 0.40 0.04 0.02 0.06 -0.20 0.01 8 1 0.00 0.00 -0.35 -0.08 -0.20 0.00 -0.58 -0.55 0.00 9 1 -0.44 -0.18 -0.20 0.40 0.04 -0.02 0.06 -0.20 -0.01 10 6 0.00 0.00 0.03 -0.05 0.11 0.00 0.08 -0.07 0.00 11 1 -0.09 0.13 0.12 0.01 0.10 -0.01 0.10 -0.06 0.00 12 6 0.00 0.00 0.01 0.06 0.01 0.00 0.05 0.02 0.00 13 1 0.09 -0.13 0.12 0.01 0.10 0.01 0.10 -0.06 0.00 14 1 0.00 0.00 -0.06 -0.08 -0.25 0.00 0.10 0.11 0.00 15 1 0.05 -0.03 0.03 0.25 0.00 0.01 -0.01 0.02 0.00 16 1 -0.05 0.03 0.03 0.25 0.00 -0.01 -0.01 0.02 0.00 13 14 15 A A A Frequencies -- 713.3891 817.7432 869.9563 Red. masses -- 3.5654 1.0988 7.7152 Frc consts -- 1.0691 0.4329 3.4403 IR Inten -- 6.3827 0.5547 5.7907 Raman Activ -- 0.7656 0.1663 3.9592 Depolar (P) -- 0.7500 0.7500 0.1530 Depolar (U) -- 0.8571 0.8571 0.2654 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 0.14 0.00 2 6 0.00 0.00 -0.19 0.00 0.00 0.00 0.07 0.10 0.00 3 6 0.00 0.00 0.40 0.00 0.00 -0.02 0.29 -0.22 0.00 4 8 0.00 0.00 -0.11 0.00 0.00 0.01 -0.18 -0.28 0.00 5 8 0.00 0.00 -0.09 0.00 0.00 0.03 0.21 0.35 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.17 -0.09 0.00 7 1 -0.49 -0.25 0.17 0.02 0.01 -0.01 -0.18 -0.09 0.00 8 1 0.00 0.00 0.29 0.00 0.00 -0.01 -0.24 -0.17 0.00 9 1 0.49 0.25 0.17 -0.02 -0.01 -0.01 -0.18 -0.09 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.08 0.00 11 1 -0.02 0.10 0.06 0.20 0.41 0.23 -0.20 0.08 0.01 12 6 0.00 0.00 0.00 0.00 0.00 -0.04 -0.09 -0.11 0.00 13 1 0.02 -0.10 0.06 -0.20 -0.41 0.23 -0.20 0.08 -0.01 14 1 0.00 0.00 0.01 0.00 0.00 0.18 0.04 0.15 0.00 15 1 -0.03 -0.03 0.03 -0.29 -0.32 0.18 -0.31 -0.10 -0.02 16 1 0.03 0.03 0.03 0.29 0.32 0.18 -0.31 -0.10 0.02 16 17 18 A A A Frequencies -- 884.3130 986.0444 1044.7806 Red. masses -- 2.6040 2.0400 1.8727 Frc consts -- 1.1998 1.1686 1.2044 IR Inten -- 5.1936 20.8423 1.6327 Raman Activ -- 4.9765 4.2493 1.6796 Depolar (P) -- 0.4399 0.2696 0.7500 Depolar (U) -- 0.6110 0.4246 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.04 0.00 0.01 0.10 0.00 0.00 0.00 -0.04 2 6 0.06 0.02 0.00 0.14 0.04 0.00 0.00 0.00 0.20 3 6 0.09 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 -0.09 4 8 0.00 0.05 0.00 0.02 0.01 0.00 0.00 0.00 0.02 5 8 0.12 -0.17 0.00 -0.08 -0.03 0.00 0.00 0.00 0.01 6 6 -0.07 -0.08 0.00 -0.02 -0.18 0.00 0.00 0.00 -0.16 7 1 -0.21 -0.04 -0.02 -0.51 -0.04 -0.07 -0.51 -0.35 0.15 8 1 0.02 0.04 0.00 0.37 0.30 0.00 0.00 0.00 0.34 9 1 -0.21 -0.04 0.02 -0.51 -0.04 0.07 0.51 0.35 0.15 10 6 -0.09 0.16 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 11 1 0.14 0.13 -0.01 -0.16 -0.06 -0.01 0.00 0.00 0.00 12 6 -0.16 0.01 0.00 0.09 0.03 0.00 0.00 0.00 0.00 13 1 0.14 0.13 0.01 -0.16 -0.06 0.01 0.00 0.00 0.00 14 1 -0.48 -0.58 0.00 0.20 0.23 0.00 0.00 0.00 0.00 15 1 0.25 -0.03 0.04 -0.02 0.06 -0.02 0.00 0.00 0.00 16 1 0.25 -0.03 -0.04 -0.02 0.06 0.02 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1055.2821 1146.4887 1179.5359 Red. masses -- 2.9276 2.1449 3.4119 Frc consts -- 1.9209 1.6611 2.7968 IR Inten -- 47.3866 27.1334 312.0112 Raman Activ -- 1.9437 4.7577 1.1801 Depolar (P) -- 0.5647 0.1886 0.4446 Depolar (U) -- 0.7218 0.3174 0.6156 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.04 0.00 0.01 -0.01 0.00 -0.05 -0.01 0.00 2 6 0.01 0.01 0.00 -0.04 0.00 0.00 0.31 -0.03 0.00 3 6 -0.08 0.00 0.00 -0.04 0.01 0.00 0.14 0.02 0.00 4 8 0.01 -0.01 0.00 0.02 0.03 0.00 -0.01 0.07 0.00 5 8 -0.14 0.10 0.00 0.02 -0.09 0.00 -0.19 -0.05 0.00 6 6 0.04 -0.07 0.00 0.02 -0.01 0.00 -0.16 0.09 0.00 7 1 -0.19 0.01 -0.04 -0.01 0.02 -0.01 0.16 -0.14 0.14 8 1 0.25 0.19 0.00 0.07 0.05 0.00 -0.64 -0.48 0.00 9 1 -0.19 0.01 0.04 -0.01 0.02 0.01 0.16 -0.15 -0.14 10 6 0.30 0.00 0.00 0.01 0.22 0.00 0.07 0.01 0.00 11 1 0.45 0.08 0.04 0.03 0.21 -0.02 -0.02 0.04 0.01 12 6 -0.16 -0.09 0.00 0.03 -0.19 0.00 0.01 -0.04 0.00 13 1 0.45 0.08 -0.04 0.03 0.21 0.02 -0.02 0.04 -0.01 14 1 -0.28 -0.33 0.00 0.33 0.38 0.00 0.06 0.06 0.00 15 1 -0.04 -0.16 0.05 -0.51 -0.11 -0.08 -0.08 -0.04 0.00 16 1 -0.04 -0.16 -0.05 -0.51 -0.11 0.08 -0.08 -0.04 0.00 22 23 24 A A A Frequencies -- 1190.8890 1307.7154 1330.9249 Red. masses -- 1.5369 1.1031 4.5344 Frc consts -- 1.2842 1.1114 4.7323 IR Inten -- 4.7781 0.9103 174.2455 Raman Activ -- 1.7547 12.2531 5.6904 Depolar (P) -- 0.7500 0.7500 0.1106 Depolar (U) -- 0.8571 0.8571 0.1992 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.42 0.02 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 5 8 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.19 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.16 -0.14 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.29 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.16 0.14 10 6 0.00 0.00 0.17 0.00 0.00 -0.02 0.10 0.00 0.00 11 1 0.28 -0.43 -0.14 0.66 0.02 0.00 -0.44 0.02 0.00 12 6 0.00 0.00 -0.12 0.00 0.00 0.08 -0.01 0.01 0.00 13 1 -0.28 0.43 -0.14 -0.66 -0.02 0.00 -0.44 0.02 0.00 14 1 0.00 0.00 0.24 0.00 0.00 -0.11 -0.04 -0.04 0.00 15 1 -0.23 -0.31 0.11 0.14 0.19 -0.05 0.01 -0.05 0.04 16 1 0.23 0.31 0.11 -0.14 -0.19 -0.05 0.01 -0.05 -0.04 25 26 27 A A A Frequencies -- 1413.0106 1419.1165 1453.1791 Red. masses -- 1.2844 1.4322 1.3745 Frc consts -- 1.5109 1.6994 1.7102 IR Inten -- 6.5455 12.1745 12.3749 Raman Activ -- 4.7011 1.6950 8.5189 Depolar (P) -- 0.7364 0.6523 0.6638 Depolar (U) -- 0.8482 0.7895 0.7979 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.06 -0.01 0.00 -0.02 0.00 0.00 3 6 -0.04 0.01 0.00 -0.09 0.01 0.00 0.05 -0.01 0.00 4 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 5 8 0.02 -0.02 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 6 6 0.09 0.05 0.00 -0.10 -0.05 0.00 0.01 0.00 0.00 7 1 -0.36 -0.16 0.18 0.37 0.13 -0.16 -0.02 0.01 0.00 8 1 -0.20 -0.29 0.00 0.18 0.28 0.00 -0.01 -0.02 0.00 9 1 -0.36 -0.16 -0.18 0.37 0.13 0.16 -0.02 0.01 0.00 10 6 0.09 0.03 0.00 0.08 0.03 0.00 -0.08 -0.04 0.00 11 1 -0.40 -0.05 -0.05 -0.37 -0.06 -0.06 0.30 0.02 0.04 12 6 0.01 0.04 0.00 0.02 0.05 0.00 0.13 0.07 0.00 13 1 -0.40 -0.05 0.05 -0.37 -0.06 0.06 0.30 0.02 -0.04 14 1 -0.14 -0.22 0.00 -0.15 -0.26 0.00 -0.20 -0.49 0.00 15 1 -0.12 -0.11 0.10 -0.16 -0.12 0.11 -0.47 -0.12 0.10 16 1 -0.12 -0.11 -0.10 -0.16 -0.12 -0.11 -0.47 -0.12 -0.10 28 29 30 A A A Frequencies -- 1485.2777 1489.7100 1516.0481 Red. masses -- 1.0523 1.0488 1.0393 Frc consts -- 1.3677 1.3713 1.4074 IR Inten -- 12.6782 9.6932 5.6384 Raman Activ -- 14.2635 18.1695 20.3673 Depolar (P) -- 0.7228 0.7500 0.7500 Depolar (U) -- 0.8391 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 7 1 0.13 -0.49 0.37 0.44 -0.17 0.06 0.00 0.00 0.00 8 1 0.26 0.37 0.00 0.00 0.00 0.74 0.00 0.00 0.00 9 1 0.13 -0.49 -0.37 -0.44 0.17 0.06 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 11 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 13 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.08 0.05 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.08 0.05 31 32 33 A A A Frequencies -- 1525.2193 1543.0819 1805.0790 Red. masses -- 1.0535 1.0814 12.2191 Frc consts -- 1.4439 1.5171 23.4575 IR Inten -- 2.1748 6.0695 213.0142 Raman Activ -- 22.1505 1.4559 5.7562 Depolar (P) -- 0.7500 0.6416 0.3907 Depolar (U) -- 0.8571 0.7817 0.5618 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.06 0.80 0.00 4 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.52 0.00 5 8 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.04 -0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.04 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.04 0.01 10 6 -0.02 -0.04 0.00 -0.02 0.07 0.00 -0.03 0.02 0.00 11 1 -0.01 0.34 0.26 0.15 -0.42 -0.34 0.16 0.00 -0.05 12 6 -0.01 0.04 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 13 1 -0.01 0.34 -0.26 0.15 -0.42 0.34 0.16 0.00 0.05 14 1 0.11 0.23 0.00 0.09 0.19 0.00 0.04 0.05 0.00 15 1 0.10 -0.41 0.32 0.07 -0.31 0.24 -0.03 -0.02 0.01 16 1 0.10 -0.41 -0.32 0.07 -0.31 -0.24 -0.03 -0.02 -0.01 34 35 36 A A A Frequencies -- 1831.7059 3064.5629 3064.6894 Red. masses -- 11.4769 1.0355 1.0365 Frc consts -- 22.6876 5.7298 5.7360 IR Inten -- 105.6786 14.7614 0.0753 Raman Activ -- 11.8083 105.2846 110.3731 Depolar (P) -- 0.4236 0.0139 0.0035 Depolar (U) -- 0.5951 0.0274 0.0070 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.09 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 7 1 -0.08 -0.15 0.10 0.00 0.01 0.02 0.03 0.37 0.51 8 1 0.15 0.20 0.00 0.01 -0.01 0.00 0.33 -0.29 0.00 9 1 -0.08 -0.15 -0.10 0.00 0.01 -0.02 0.03 0.37 -0.51 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 12 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 14 1 -0.01 -0.01 0.00 0.54 -0.31 0.00 -0.02 0.01 0.00 15 1 0.00 0.00 0.00 -0.03 0.32 0.45 0.00 -0.01 -0.01 16 1 0.00 0.00 0.00 -0.03 0.32 -0.45 0.00 -0.01 0.01 37 38 39 A A A Frequencies -- 3074.3862 3114.2153 3123.6328 Red. masses -- 1.0582 1.1084 1.0986 Frc consts -- 5.8927 6.3336 6.3156 IR Inten -- 13.8194 7.9685 3.2062 Raman Activ -- 93.0129 81.9584 56.5430 Depolar (P) -- 0.0673 0.7500 0.7500 Depolar (U) -- 0.1261 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.43 -0.55 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 9 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.43 -0.55 10 6 0.00 0.07 0.00 0.00 0.00 0.09 0.00 0.00 0.00 11 1 0.01 -0.40 0.58 0.00 0.38 -0.52 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 13 1 0.01 -0.40 -0.58 0.00 -0.38 -0.52 0.00 0.00 0.00 14 1 -0.05 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.03 0.05 -0.02 0.16 0.22 0.00 0.00 0.00 16 1 0.00 0.03 -0.05 0.02 -0.16 0.22 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3135.2153 3146.2807 3176.3914 Red. masses -- 1.1018 1.1052 1.1043 Frc consts -- 6.3808 6.4459 6.5647 IR Inten -- 22.1002 32.7498 8.4587 Raman Activ -- 78.9631 21.5138 74.4918 Depolar (P) -- 0.7129 0.7500 0.6646 Depolar (U) -- 0.8324 0.8571 0.7985 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.17 -0.24 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.69 -0.58 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.17 0.24 10 6 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.00 11 1 0.00 -0.04 0.06 0.00 0.16 -0.22 0.00 0.00 0.00 12 6 -0.06 0.07 0.00 0.00 0.00 0.09 0.00 0.00 0.00 13 1 0.00 -0.04 -0.06 0.00 -0.16 -0.22 0.00 0.00 0.00 14 1 0.68 -0.37 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 1 0.01 -0.25 -0.36 0.03 -0.38 -0.52 0.00 0.00 0.00 16 1 0.01 -0.25 0.36 -0.03 0.38 -0.52 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 116.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 402.993011544.531321913.88412 X 0.99977 0.02126 0.00000 Y -0.02126 0.99977 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21493 0.05608 0.04526 Rotational constants (GHZ): 4.47834 1.16847 0.94297 Zero-point vibrational energy 336320.2 (Joules/Mol) 80.38247 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.47 93.89 158.72 183.42 195.99 (Kelvin) 374.65 412.38 481.45 573.05 623.00 757.57 875.85 1026.41 1176.55 1251.67 1272.33 1418.70 1503.20 1518.31 1649.54 1697.09 1713.42 1881.51 1914.90 2033.00 2041.79 2090.80 2136.98 2143.36 2181.25 2194.45 2220.15 2597.10 2635.41 4409.22 4409.40 4423.35 4480.66 4494.21 4510.87 4526.79 4570.11 Zero-point correction= 0.128098 (Hartree/Particle) Thermal correction to Energy= 0.137430 Thermal correction to Enthalpy= 0.138374 Thermal correction to Gibbs Free Energy= 0.092597 Sum of electronic and zero-point Energies= -420.894102 Sum of electronic and thermal Energies= -420.884770 Sum of electronic and thermal Enthalpies= -420.883826 Sum of electronic and thermal Free Energies= -420.929603 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.238 31.007 96.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.162 Rotational 0.889 2.981 28.568 Vibrational 84.461 25.045 27.616 Vibration 1 0.594 1.983 5.641 Vibration 2 0.597 1.971 4.291 Vibration 3 0.606 1.941 3.263 Vibration 4 0.611 1.926 2.984 Vibration 5 0.614 1.917 2.856 Vibration 6 0.668 1.745 1.659 Vibration 7 0.684 1.699 1.494 Vibration 8 0.716 1.606 1.238 Vibration 9 0.765 1.474 0.969 Vibration 10 0.794 1.398 0.849 Vibration 11 0.881 1.191 0.595 Vibration 12 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.256086D-42 -42.591615 -98.070817 Total V=0 0.213341D+17 16.329075 37.599085 Vib (Bot) 0.133391D-55 -55.874874 -128.656652 Vib (Bot) 1 0.627413D+01 0.797554 1.836435 Vib (Bot) 2 0.316231D+01 0.500004 1.151302 Vib (Bot) 3 0.185650D+01 0.268696 0.618695 Vib (Bot) 4 0.160017D+01 0.204166 0.470110 Vib (Bot) 5 0.149420D+01 0.174409 0.401593 Vib (Bot) 6 0.745775D+00 -0.127392 -0.293331 Vib (Bot) 7 0.668422D+00 -0.174949 -0.402835 Vib (Bot) 8 0.556776D+00 -0.254320 -0.585592 Vib (Bot) 9 0.448061D+00 -0.348663 -0.802827 Vib (Bot) 10 0.401450D+00 -0.396369 -0.912673 Vib (Bot) 11 0.304717D+00 -0.516103 -1.188372 Vib (Bot) 12 0.243081D+00 -0.614249 -1.414360 Vib (V=0) 0.111126D+04 3.045816 7.013250 Vib (V=0) 1 0.679402D+01 0.832127 1.916043 Vib (V=0) 2 0.370159D+01 0.568388 1.308763 Vib (V=0) 3 0.242266D+01 0.384292 0.884864 Vib (V=0) 4 0.217647D+01 0.337752 0.777703 Vib (V=0) 5 0.207564D+01 0.317152 0.730270 Vib (V=0) 6 0.139788D+01 0.145469 0.334954 Vib (V=0) 7 0.133474D+01 0.125396 0.288735 Vib (V=0) 8 0.124833D+01 0.096330 0.221808 Vib (V=0) 9 0.117139D+01 0.068700 0.158187 Vib (V=0) 10 0.114122D+01 0.057369 0.132097 Vib (V=0) 11 0.108554D+01 0.035644 0.082074 Vib (V=0) 12 0.105596D+01 0.023646 0.054448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491369D+08 7.691408 17.710121 Rotational 0.390707D+06 5.591851 12.875713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000718 -0.000000911 -0.000000757 2 6 0.000000631 -0.000006144 -0.000000613 3 6 -0.000004599 0.000002254 -0.000002453 4 8 -0.000000834 0.000000900 -0.000000372 5 8 0.000006854 0.000000299 0.000004635 6 6 0.000002285 -0.000002674 -0.000003020 7 1 -0.000002789 -0.000001754 -0.000002565 8 1 -0.000001609 -0.000003005 -0.000002099 9 1 -0.000002084 -0.000001729 -0.000001904 10 6 -0.000008451 0.000000295 -0.000003637 11 1 0.000000478 0.000002291 0.000001455 12 6 0.000004628 0.000001938 0.000002596 13 1 0.000001279 0.000002502 0.000001664 14 1 0.000000225 0.000002664 0.000002868 15 1 0.000001956 0.000001410 0.000002268 16 1 0.000001313 0.000001665 0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008451 RMS 0.000002807 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000001( 1) -0.000001( 17) -0.000001( 33) 2 C 0.000001( 2) -0.000006( 18) -0.000001( 34) 3 C -0.000005( 3) 0.000002( 19) -0.000002( 35) 4 O -0.000001( 4) 0.000001( 20) 0.000000( 36) 5 O 0.000007( 5) 0.000000( 21) 0.000005( 37) 6 C 0.000002( 6) -0.000003( 22) -0.000003( 38) 7 H -0.000003( 7) -0.000002( 23) -0.000003( 39) 8 H -0.000002( 8) -0.000003( 24) -0.000002( 40) 9 H -0.000002( 9) -0.000002( 25) -0.000002( 41) 10 C -0.000008( 10) 0.000000( 26) -0.000004( 42) 11 H 0.000000( 11) 0.000002( 27) 0.000001( 43) 12 C 0.000005( 12) 0.000002( 28) 0.000003( 44) 13 H 0.000001( 13) 0.000003( 29) 0.000002( 45) 14 H 0.000000( 14) 0.000003( 30) 0.000003( 46) 15 H 0.000002( 15) 0.000001( 31) 0.000002( 47) 16 H 0.000001( 16) 0.000002( 32) 0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000008451 RMS 0.000002807 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 --- 0.00014 0.00057 0.00103 0.00173 0.00318 Eigenvalues --- 0.00640 0.01105 0.02525 0.02921 0.03158 Eigenvalues --- 0.03288 0.05205 0.05775 0.07876 0.08066 Eigenvalues --- 0.08317 0.09944 0.10848 0.11145 0.11555 Eigenvalues --- 0.13711 0.15414 0.16820 0.17540 0.19401 Eigenvalues --- 0.23453 0.27965 0.31918 0.41580 0.44387 Eigenvalues --- 0.52633 0.62113 0.70643 0.72264 0.77584 Eigenvalues --- 0.79217 0.86174 0.87232 0.90024 0.91188 Eigenvalues --- 1.65375 1.70696 Angle between quadratic step and forces= 84.72 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000007 -0.000011 -0.000002 0.000005 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.09939 0.00000 0.00000 -0.00006 -0.00008 -3.09947 Y1 -0.88958 0.00000 0.00000 0.00002 0.00004 -0.88954 Z1 -2.70750 0.00000 0.00000 0.00003 0.00004 -2.70746 X2 -2.66321 0.00000 0.00000 -0.00002 -0.00002 -2.66323 Y2 0.86272 -0.00001 0.00000 0.00001 0.00003 0.86275 Z2 -1.30281 0.00000 0.00000 0.00002 0.00003 -1.30279 X3 -0.26458 0.00000 0.00000 0.00003 0.00004 -0.26454 Y3 0.88438 0.00000 0.00000 0.00002 0.00003 0.88441 Z3 0.37311 0.00000 0.00000 -0.00006 -0.00007 0.37304 X4 0.22645 0.00000 0.00000 0.00014 0.00017 0.22662 Y4 2.61230 0.00000 0.00000 0.00007 0.00008 2.61238 Z4 1.80064 0.00000 0.00000 -0.00016 -0.00017 1.80047 X5 1.13614 0.00001 0.00000 -0.00003 -0.00003 1.13611 Y5 -1.18534 0.00000 0.00000 -0.00004 -0.00003 -1.18538 Z5 0.04153 0.00000 0.00000 0.00001 -0.00001 0.04152 X6 -4.32988 0.00000 0.00000 -0.00003 -0.00002 -4.32991 Y6 3.15844 0.00000 0.00000 -0.00001 0.00002 3.15845 Z6 -1.01354 0.00000 0.00000 0.00005 0.00006 -1.01349 X7 -4.94173 0.00000 0.00000 -0.00039 -0.00038 -4.94211 Y7 3.35553 0.00000 0.00000 -0.00029 -0.00026 3.35526 Z7 0.95509 0.00000 0.00000 -0.00003 -0.00002 0.95507 X8 -5.96521 0.00000 0.00000 0.00015 0.00015 -5.96506 Y8 2.98195 0.00000 0.00000 0.00012 0.00014 2.98210 Z8 -2.25733 0.00000 0.00000 -0.00022 -0.00020 -2.25753 X9 -3.26587 0.00000 0.00000 0.00001 0.00002 -3.26585 Y9 4.87698 0.00000 0.00000 0.00006 0.00008 4.87706 Z9 -1.46437 0.00000 0.00000 0.00045 0.00045 -1.46392 X10 3.42727 -0.00001 0.00000 -0.00003 -0.00002 3.42725 Y10 -1.33058 0.00000 0.00000 -0.00002 -0.00002 -1.33060 Z10 1.53790 0.00000 0.00000 -0.00005 -0.00007 1.53783 X11 4.60142 0.00000 0.00000 -0.00002 -0.00001 4.60140 Y11 0.31564 0.00000 0.00000 -0.00002 -0.00003 0.31561 Z11 1.10007 0.00000 0.00000 -0.00007 -0.00010 1.09996 X12 4.72536 0.00000 0.00000 0.00003 0.00002 4.72538 Y12 -3.79924 0.00000 0.00000 -0.00002 -0.00003 -3.79926 Z12 0.88433 0.00000 0.00000 0.00003 0.00000 0.88433 X13 2.91166 0.00000 0.00000 0.00003 0.00005 2.91170 Y13 -1.21842 0.00000 0.00000 0.00003 0.00003 -1.21839 Z13 3.53839 0.00000 0.00000 -0.00003 -0.00006 3.53833 X14 6.47202 0.00000 0.00000 -0.00009 -0.00009 6.47192 Y14 -3.98042 0.00000 0.00000 -0.00001 -0.00003 -3.98045 Z14 1.98045 0.00000 0.00000 0.00023 0.00018 1.98063 X15 5.20449 0.00000 0.00000 0.00024 0.00022 5.20472 Y15 -3.87211 0.00000 0.00000 -0.00001 -0.00002 -3.87213 Z15 -1.12618 0.00000 0.00000 0.00009 0.00005 -1.12613 X16 3.50794 0.00000 0.00000 -0.00002 -0.00003 3.50791 Y16 -5.41256 0.00000 0.00000 -0.00002 -0.00002 -5.41258 Z16 1.32262 0.00000 0.00000 -0.00009 -0.00011 1.32250 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-3.181435D-10 Optimization completed. -- Stationary point found. 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