Entering Gaussian System, Link 0=g03 Input=a0021.gjf Output=a0021.log Initial command: l1.exe .\gxx.inp a0021.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2984. 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 14-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; --------------------------------- Lysine (2,6-Diaminohexanoic acid) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.01793 0.32645 -3.14028 C -0.13022 0.57048 -1.69276 C 1.28862 0.73676 -1.16355 O 1.73265 1.70672 -0.59238 H -0.60619 1.54721 -1.55734 H -0.95364 0.28017 -3.54167 H 0.41044 -0.58583 -3.29301 O 2.04136 -0.36869 -1.40901 H 2.93349 -0.16797 -1.06869 C -0.94616 -0.50098 -0.92667 H -1.8748 -0.63226 -1.50019 H -0.4119 -1.45969 -0.98309 C -0.18119 -0.27723 1.55596 C -0.67206 -0.19546 3.00717 N -1.5468 -1.32938 3.33728 H -1.93925 -1.20435 4.26888 H -0.99161 -2.18383 3.37897 H 0.5486 0.52421 1.39663 H 0.36153 -1.22577 1.41761 H -1.25985 0.72268 3.13734 H 0.20394 -0.10339 3.67416 C -1.32269 -0.18743 0.53248 H -1.77223 0.81576 0.58156 H -2.10526 -0.8875 0.8452 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 7 0 -0.017931 0.326451 -3.140277 2 6 0 -0.130223 0.570476 -1.692762 3 6 0 1.288620 0.736761 -1.163546 4 8 0 1.732650 1.706722 -0.592380 5 1 0 -0.606190 1.547207 -1.557339 6 1 0 -0.953638 0.280173 -3.541674 7 1 0 0.410445 -0.585830 -3.293011 8 8 0 2.041358 -0.368691 -1.409014 9 1 0 2.933490 -0.167968 -1.068687 10 6 0 -0.946164 -0.500981 -0.926674 11 1 0 -1.874798 -0.632261 -1.500186 12 1 0 -0.411897 -1.459692 -0.983090 13 6 0 -0.181189 -0.277230 1.555958 14 6 0 -0.672063 -0.195458 3.007171 15 7 0 -1.546801 -1.329381 3.337282 16 1 0 -1.939248 -1.204353 4.268883 17 1 0 -0.991607 -2.183827 3.378967 18 1 0 0.548600 0.524214 1.396632 19 1 0 0.361533 -1.225771 1.417610 20 1 0 -1.259849 0.722680 3.137340 21 1 0 0.203937 -0.103391 3.674160 22 6 0 -1.322688 -0.187431 0.532477 23 1 0 -1.772235 0.815760 0.581564 24 1 0 -2.105258 -0.887505 0.845196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472228 0.000000 3 C 2.404765 1.523429 0.000000 4 O 3.385478 2.443807 1.210048 0.000000 5 H 2.083744 1.094937 2.098143 2.535107 0.000000 6 H 1.019221 2.044692 3.300257 4.236688 2.379850 7 H 1.019358 2.046988 2.656136 3.781194 2.931885 8 O 2.778698 2.382921 1.359740 2.251561 3.271418 9 H 3.639618 3.212648 1.879662 2.276697 3.963577 10 C 2.538956 1.549410 2.565614 3.487370 2.169884 11 H 2.656498 2.127723 3.463345 4.394159 2.522442 12 H 2.828245 2.168999 2.783654 3.844205 3.067402 13 C 4.737689 3.357884 3.253339 3.494881 3.633430 14 C 6.204143 4.792663 4.701935 4.728393 4.886304 15 N 6.858425 5.560350 5.706663 5.951047 5.754722 16 H 7.805797 6.477947 6.610472 6.751967 6.579740 17 H 7.053374 5.835290 5.862055 6.191085 6.199700 18 H 4.576419 3.163431 2.673447 2.599321 3.332567 19 H 4.829878 3.625292 3.372446 3.810451 4.180457 20 H 6.411539 4.962772 4.999251 4.882028 4.811146 21 H 6.831584 5.419374 5.028498 4.880250 5.545211 22 C 3.931359 2.635921 3.248007 3.766723 2.808855 23 H 4.143561 2.815834 3.524270 3.802127 2.543536 24 H 4.659895 3.530964 4.265173 4.850379 3.734596 6 7 8 9 10 6 H 0.000000 7 H 1.634784 0.000000 8 O 3.733533 2.501294 0.000000 9 H 4.628851 3.389393 0.975711 0.000000 10 C 2.729191 2.728944 3.029099 3.896509 0.000000 11 H 2.418418 2.904946 3.926074 4.849886 1.099323 12 H 3.141173 2.603001 2.718483 3.587128 1.098977 13 C 5.185868 4.894666 3.706634 4.074546 2.607434 14 C 6.572130 6.404413 5.186073 5.441819 3.955201 15 N 7.089608 6.953018 6.027033 6.390184 4.385012 16 H 8.011245 7.942661 6.984416 7.301187 5.336174 17 H 7.346293 7.002473 5.951332 6.265118 4.623049 18 H 5.167509 4.821207 3.301099 3.499231 2.946709 19 H 5.347153 4.754142 3.397970 3.730360 2.780478 20 H 6.700658 6.771373 5.723495 6.005665 4.255814 21 H 7.318154 6.986907 5.411577 5.472590 4.759043 22 C 4.117470 4.218628 3.888321 4.547434 1.539222 23 H 4.237693 4.662710 4.461929 5.082804 2.165867 24 H 4.683411 4.852270 4.748164 5.437800 2.152307 11 12 13 14 15 11 H 0.000000 12 H 1.758439 0.000000 13 C 3.512032 2.810375 0.000000 14 C 4.685470 4.193824 1.534166 0.000000 15 N 4.898434 4.468848 2.478918 1.469668 0.000000 16 H 5.797723 5.475511 3.363078 2.053179 1.018591 17 H 5.195528 4.459594 2.759575 2.047914 1.019831 18 H 3.949917 3.243688 1.095577 2.145176 3.404797 19 H 3.723837 2.533036 1.101553 2.157909 2.708803 20 H 4.870387 4.739168 2.159652 1.097913 2.081651 21 H 5.601312 4.889661 2.159936 1.104865 2.163706 22 C 2.152769 2.178332 1.535772 2.558806 3.036645 23 H 2.537905 3.078367 2.162290 2.848949 3.499491 24 H 2.370460 2.556854 2.140014 2.684607 2.591837 16 17 18 19 20 16 H 0.000000 17 H 1.627680 0.000000 18 H 4.174584 3.692610 0.000000 19 H 3.663852 2.568225 1.760080 0.000000 20 H 2.335685 2.928842 2.517924 3.063138 0.000000 21 H 2.481744 2.417576 2.387428 2.525192 1.764437 22 C 3.921098 3.492523 2.180578 2.167536 2.759994 23 H 4.207739 4.175209 2.477016 3.069167 2.608294 24 H 3.442322 3.056250 3.056141 2.554827 2.925976 21 22 23 24 21 H 0.000000 22 C 3.493969 0.000000 23 H 3.783418 1.100406 0.000000 24 H 3.735004 1.095589 1.755426 0.000000 Stoichiometry C6H14N2O2 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 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 7 0 2.909195 -1.225571 -0.052800 2 6 0 1.612417 -0.644867 -0.438294 3 6 0 1.683475 0.842400 -0.116072 4 8 0 1.542898 1.754074 -0.899211 5 1 0 1.535102 -0.701539 -1.529027 6 1 0 2.923872 -2.209094 -0.319778 7 1 0 2.999317 -1.197453 0.962177 8 8 0 1.931863 1.051632 1.204313 9 1 0 1.991098 2.018984 1.317157 10 6 0 0.385223 -1.348728 0.193564 11 1 0 0.539357 -2.423590 0.022020 12 1 0 0.416108 -1.203700 1.282492 13 6 0 -1.535912 0.409412 0.063602 14 6 0 -3.009082 0.618070 -0.310426 15 7 0 -3.876741 -0.336772 0.393398 16 1 0 -4.834259 -0.247222 0.057737 17 1 0 -3.903892 -0.101427 1.385331 18 1 0 -0.949311 1.210748 -0.399050 19 1 0 -1.425531 0.530613 1.152888 20 1 0 -3.135126 0.445641 -1.387363 21 1 0 -3.275610 1.674921 -0.129439 22 6 0 -1.002178 -0.968725 -0.354085 23 1 0 -0.985883 -1.030737 -1.452622 24 1 0 -1.724176 -1.720771 -0.017249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2180994 0.6383845 0.5596391 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 5.497582620182 -2.315992994360 -0.099777357390 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 5.497582620182 -2.315992994360 -0.099777357390 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 5.497582620182 -2.315992994360 -0.099777357390 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 5.497582620182 -2.315992994360 -0.099777357390 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.047027303448 -1.218621081313 -0.828256147703 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 3.047027303448 -1.218621081313 -0.828256147703 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 3.047027303448 -1.218621081313 -0.828256147703 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.047027303448 -1.218621081313 -0.828256147703 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.181306472592 1.591904735398 -0.219345224919 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 3.181306472592 1.591904735398 -0.219345224919 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 3.181306472592 1.591904735398 -0.219345224919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.181306472592 1.591904735398 -0.219345224919 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 2.915655118583 3.314718916768 -1.699262023402 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 2.915655118583 3.314718916768 -1.699262023402 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 2.915655118583 3.314718916768 -1.699262023402 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 2.915655118583 3.314718916768 -1.699262023402 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.900922819518 -1.325717434028 -2.889442835438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.900922819518 -1.325717434028 -2.889442835438 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.525317079251 -4.174582497932 -0.604293406646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.525317079251 -4.174582497932 -0.604293406646 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.667888068208 -2.262858187385 1.818250229585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.667888068208 -2.262858187385 1.818250229585 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 3.650692478068 1.987297078246 2.275821123466 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 24 SP 3 bf 68 - 71 3.650692478068 1.987297078246 2.275821123466 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 25 SP 1 bf 72 - 75 3.650692478068 1.987297078246 2.275821123466 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 3.650692478068 1.987297078246 2.275821123466 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.762630623496 3.815326408260 2.489066471134 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.762630623496 3.815326408260 2.489066471134 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 0.727966624898 -2.548727255160 0.365783136060 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 30 SP 3 bf 85 - 88 0.727966624898 -2.548727255160 0.365783136060 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 31 SP 1 bf 89 - 92 0.727966624898 -2.548727255160 0.365783136060 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 0.727966624898 -2.548727255160 0.365783136060 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.019236705629 -4.579920420320 0.041612400191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.019236705629 -4.579920420320 0.041612400191 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.786329422320 -2.274663798125 2.423558587054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.786329422320 -2.274663798125 2.423558587054 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -2.902453524610 0.773676984012 0.120189877700 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 C13 Shell 38 SP 3 bf 104 - 107 -2.902453524610 0.773676984012 0.120189877700 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 C13 Shell 39 SP 1 bf 108 - 111 -2.902453524610 0.773676984012 0.120189877700 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -2.902453524610 0.773676984012 0.120189877700 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -5.686341186974 1.167983239836 -0.586620367459 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -5.686341186974 1.167983239836 -0.586620367459 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -5.686341186974 1.167983239836 -0.586620367459 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -5.686341186974 1.167983239836 -0.586620367459 0.8000000000D+00 0.1000000000D+01 Atom N15 Shell 45 S 6 bf 133 - 133 -7.325978901184 -0.636406056517 0.743413861429 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N15 Shell 46 SP 3 bf 134 - 137 -7.325978901184 -0.636406056517 0.743413861429 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N15 Shell 47 SP 1 bf 138 - 141 -7.325978901184 -0.636406056517 0.743413861429 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N15 Shell 48 D 1 bf 142 - 147 -7.325978901184 -0.636406056517 0.743413861429 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -9.135424838934 -0.467182601162 0.109106718464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -9.135424838934 -0.467182601162 0.109106718464 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -7.377287076855 -0.191669353019 2.617895574762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -7.377287076855 -0.191669353019 2.617895574762 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -1.793937570263 2.287983008082 -0.754096074223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -1.793937570263 2.287983008082 -0.754096074223 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -2.693863073156 1.002714126349 2.178642722139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -2.693863073156 1.002714126349 2.178642722139 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -5.924529800391 0.842140112490 -2.621736579796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -5.924529800391 0.842140112490 -2.621736579796 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.190006083870 3.165141232777 -0.244603967128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.190006083870 3.165141232777 -0.244603967128 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 61 S 6 bf 160 - 160 -1.893841099664 -1.830624589394 -0.669123824257 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 C22 Shell 62 SP 3 bf 161 - 164 -1.893841099664 -1.830624589394 -0.669123824257 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 C22 Shell 63 SP 1 bf 165 - 168 -1.893841099664 -1.830624589394 -0.669123824257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 64 D 1 bf 169 - 174 -1.893841099664 -1.830624589394 -0.669123824257 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 65 S 3 bf 175 - 175 -1.863049487840 -1.947811565409 -2.745057599025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 66 S 1 bf 176 - 176 -1.863049487840 -1.947811565409 -2.745057599025 0.1612777588D+00 0.1000000000D+01 Atom H24 Shell 67 S 3 bf 177 - 177 -3.258221131457 -3.251785834821 -0.032595266388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 68 S 1 bf 178 - 178 -3.258221131457 -3.251785834821 -0.032595266388 0.1612777588D+00 0.1000000000D+01 There are 178 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. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.7595858433 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -497.013629979 A.U. after 14 cycles Convg = 0.4832D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 178 NOA= 40 NOB= 40 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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= 75 IRICut= 75 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 75 degrees of freedom in the 1st order CPHF. 72 vectors were produced by pass 0. AX will form 72 AO Fock derivatives at one time. 72 vectors were produced by pass 1. 72 vectors were produced by pass 2. 72 vectors were produced by pass 3. 72 vectors were produced by pass 4. 36 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 400 with in-core refinement. Isotropic polarizability for W= 0.000000 82.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19677 -19.13763 -14.31921 -14.31088 -10.31687 Alpha occ. eigenvalues -- -10.22533 -10.20389 -10.18590 -10.17484 -10.17447 Alpha occ. eigenvalues -- -1.10380 -1.01281 -0.89196 -0.87649 -0.78538 Alpha occ. eigenvalues -- -0.72983 -0.68445 -0.62550 -0.59334 -0.57118 Alpha occ. eigenvalues -- -0.50397 -0.49025 -0.47852 -0.46904 -0.45892 Alpha occ. eigenvalues -- -0.44951 -0.42774 -0.42187 -0.41143 -0.39039 Alpha occ. eigenvalues -- -0.38407 -0.37742 -0.34823 -0.33333 -0.32884 Alpha occ. eigenvalues -- -0.32420 -0.31274 -0.27385 -0.23768 -0.23134 Alpha virt. eigenvalues -- 0.00938 0.06514 0.08069 0.09489 0.11331 Alpha virt. eigenvalues -- 0.12300 0.13526 0.14159 0.15801 0.16864 Alpha virt. eigenvalues -- 0.17772 0.18139 0.18885 0.19925 0.20492 Alpha virt. eigenvalues -- 0.21258 0.23227 0.24684 0.25649 0.26644 Alpha virt. eigenvalues -- 0.28233 0.29011 0.33490 0.37437 0.49413 Alpha virt. eigenvalues -- 0.52039 0.52915 0.54195 0.56705 0.57802 Alpha virt. eigenvalues -- 0.60424 0.61724 0.64193 0.65172 0.66988 Alpha virt. eigenvalues -- 0.67239 0.69190 0.71055 0.73343 0.74437 Alpha virt. eigenvalues -- 0.76101 0.77254 0.78698 0.79491 0.81124 Alpha virt. eigenvalues -- 0.82136 0.83514 0.86823 0.87464 0.88242 Alpha virt. eigenvalues -- 0.90621 0.91115 0.91185 0.91341 0.92330 Alpha virt. eigenvalues -- 0.93279 0.95186 0.95391 0.96702 0.97276 Alpha virt. eigenvalues -- 0.99266 0.99971 1.00233 1.03109 1.05732 Alpha virt. eigenvalues -- 1.09153 1.11919 1.15221 1.17796 1.22125 Alpha virt. eigenvalues -- 1.29906 1.34979 1.38114 1.39951 1.43976 Alpha virt. eigenvalues -- 1.47763 1.50043 1.51120 1.57860 1.60887 Alpha virt. eigenvalues -- 1.65737 1.67730 1.70299 1.70457 1.74299 Alpha virt. eigenvalues -- 1.76624 1.78303 1.79723 1.80856 1.84446 Alpha virt. eigenvalues -- 1.86016 1.88033 1.90724 1.92360 1.93903 Alpha virt. eigenvalues -- 1.96691 1.98045 2.00946 2.02775 2.06512 Alpha virt. eigenvalues -- 2.08167 2.10621 2.11614 2.19176 2.21553 Alpha virt. eigenvalues -- 2.24418 2.26120 2.31967 2.33567 2.36101 Alpha virt. eigenvalues -- 2.38037 2.39438 2.42177 2.44790 2.47669 Alpha virt. eigenvalues -- 2.50389 2.53427 2.58864 2.63352 2.66993 Alpha virt. eigenvalues -- 2.68218 2.73497 2.74381 2.79916 2.84107 Alpha virt. eigenvalues -- 2.86251 2.98992 3.08957 3.78430 3.79213 Alpha virt. eigenvalues -- 3.84087 4.10500 4.20026 4.26435 4.36752 Alpha virt. eigenvalues -- 4.48931 4.58944 4.64016 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19677 -19.13763 -14.31921 -14.31088 -10.31687 1 1 N 1S 0.00000 0.00000 0.99271 0.00000 -0.00007 2 2S -0.00001 0.00002 0.03470 0.00001 -0.00030 3 2PX -0.00002 -0.00002 -0.00090 0.00000 0.00005 4 2PY 0.00004 0.00003 -0.00064 0.00000 -0.00017 5 2PZ 0.00000 0.00002 0.00053 0.00000 -0.00003 6 3S 0.00011 0.00033 0.00350 -0.00004 0.00090 7 3PX 0.00018 -0.00015 0.00046 0.00003 -0.00038 8 3PY -0.00003 -0.00028 0.00024 0.00001 0.00102 9 3PZ 0.00013 -0.00006 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0.00871 28 4XY 0.01074 29 4XZ 0.00843 30 4YZ 0.00401 31 3 C 1S 1.99221 32 2S 0.73771 33 2PX 0.49484 34 2PY 0.77656 35 2PZ 0.64511 36 3S 0.28264 37 3PX 0.24409 38 3PY 0.10344 39 3PZ 0.03771 40 4XX -0.02801 41 4YY 0.01942 42 4ZZ 0.02101 43 4XY 0.01185 44 4XZ 0.02091 45 4YZ 0.02858 46 4 O 1S 1.99246 47 2S 0.90260 48 2PX 0.85309 49 2PY 1.00265 50 2PZ 1.02151 51 3S 1.04839 52 3PX 0.56415 53 3PY 0.52504 54 3PZ 0.56869 55 4XX -0.01045 56 4YY -0.00756 57 4ZZ -0.00860 58 4XY 0.00602 59 4XZ 0.00473 60 4YZ 0.00862 61 5 H 1S 0.53348 62 2S 0.30419 63 6 H 1S 0.51125 64 2S 0.18795 65 7 H 1S 0.50818 66 2S 0.18255 67 8 O 1S 1.99238 68 2S 0.90532 69 2PX 1.07303 70 2PY 0.92058 71 2PZ 0.93609 72 3S 0.97012 73 3PX 0.71782 74 3PY 0.52277 75 3PZ 0.50946 76 4XX -0.01190 77 4YY 0.02488 78 4ZZ 0.00534 79 4XY 0.00071 80 4XZ 0.00476 81 4YZ 0.00331 82 9 H 1S 0.46325 83 2S 0.12717 84 10 C 1S 1.99221 85 2S 0.68122 86 2PX 0.69129 87 2PY 0.69806 88 2PZ 0.70709 89 3S 0.60359 90 3PX 0.25100 91 3PY 0.31432 92 3PZ 0.31855 93 4XX -0.00272 94 4YY 0.00604 95 4ZZ 0.00714 96 4XY 0.00670 97 4XZ 0.00593 98 4YZ 0.00197 99 11 H 1S 0.53135 100 2S 0.34030 101 12 H 1S 0.52883 102 2S 0.32967 103 13 C 1S 1.99216 104 2S 0.68004 105 2PX 0.69561 106 2PY 0.70357 107 2PZ 0.70545 108 3S 0.60010 109 3PX 0.26118 110 3PY 0.28966 111 3PZ 0.31965 112 4XX -0.00241 113 4YY -0.00018 114 4ZZ 0.00754 115 4XY 0.00999 116 4XZ 0.00452 117 4YZ 0.00536 118 14 C 1S 1.99209 119 2S 0.68516 120 2PX 0.68037 121 2PY 0.68653 122 2PZ 0.70405 123 3S 0.55396 124 3PX 0.24321 125 3PY 0.25245 126 3PZ 0.30437 127 4XX -0.00187 128 4YY 0.00966 129 4ZZ 0.00791 130 4XY 0.01043 131 4XZ 0.00755 132 4YZ 0.00527 133 15 N 1S 1.99182 134 2S 0.78622 135 2PX 0.77978 136 2PY 0.95195 137 2PZ 0.75993 138 3S 0.90408 139 3PX 0.42226 140 3PY 0.69503 141 3PZ 0.39824 142 4XX 0.01357 143 4YY -0.02010 144 4ZZ 0.01624 145 4XY 0.00499 146 4XZ 0.00275 147 4YZ 0.00623 148 16 H 1S 0.51258 149 2S 0.19024 150 17 H 1S 0.51315 151 2S 0.19579 152 18 H 1S 0.52978 153 2S 0.31477 154 19 H 1S 0.53082 155 2S 0.34814 156 20 H 1S 0.53393 157 2S 0.32658 158 21 H 1S 0.53549 159 2S 0.34945 160 22 C 1S 1.99215 161 2S 0.67902 162 2PX 0.69559 163 2PY 0.70309 164 2PZ 0.70653 165 3S 0.59319 166 3PX 0.26241 167 3PY 0.29107 168 3PZ 0.30891 169 4XX -0.00112 170 4YY -0.00105 171 4ZZ 0.00773 172 4XY 0.01136 173 4XZ 0.00432 174 4YZ 0.00412 175 23 H 1S 0.53069 176 2S 0.34162 177 24 H 1S 0.52570 178 2S 0.30781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.926022 0.301977 -0.035110 0.001004 -0.037963 0.308404 2 C 0.301977 5.047139 0.328997 -0.063914 0.375311 -0.037891 3 C -0.035110 0.328997 4.361752 0.557956 -0.043063 0.005985 4 O 0.001004 -0.063914 0.557956 8.044198 0.002728 -0.000117 5 H -0.037963 0.375311 -0.043063 0.002728 0.577937 -0.004939 6 H 0.308404 -0.037891 0.005985 -0.000117 -0.004939 0.454122 7 H 0.307321 -0.037394 -0.010888 0.000060 0.006235 -0.029870 8 O -0.000540 -0.100322 0.259393 -0.088799 0.003590 0.000050 9 H -0.000483 0.010692 -0.006184 0.012379 -0.000310 0.000033 10 C -0.058567 0.337771 -0.032159 0.000350 -0.047323 -0.003440 11 H -0.002613 -0.038203 0.004538 -0.000088 -0.003941 0.007051 12 H 0.000177 -0.036580 -0.010303 0.000015 0.005658 -0.000296 13 C -0.000040 -0.004370 0.002254 -0.004932 -0.000365 0.000003 14 C 0.000000 0.000030 -0.000032 0.000054 -0.000001 0.000000 15 N 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000013 0.001544 0.004602 0.009530 0.000221 -0.000002 19 H -0.000005 -0.000697 0.000325 -0.000050 0.000051 0.000000 20 H 0.000000 -0.000004 0.000003 0.000001 -0.000001 0.000000 21 H 0.000000 -0.000005 0.000003 -0.000002 0.000000 0.000000 22 C 0.004688 -0.030194 0.000703 0.000901 -0.001856 0.000104 23 H 0.000077 -0.006495 -0.000618 0.000062 0.005722 0.000016 24 H -0.000118 0.003526 -0.000061 0.000000 -0.000024 -0.000010 7 8 9 10 11 12 1 N 0.307321 -0.000540 -0.000483 -0.058567 -0.002613 0.000177 2 C -0.037394 -0.100322 0.010692 0.337771 -0.038203 -0.036580 3 C -0.010888 0.259393 -0.006184 -0.032159 0.004538 -0.010303 4 O 0.000060 -0.088799 0.012379 0.000350 -0.000088 0.000015 5 H 0.006235 0.003590 -0.000310 -0.047323 -0.003941 0.005658 6 H -0.029870 0.000050 0.000033 -0.003440 0.007051 -0.000296 7 H 0.444704 0.008882 -0.000271 -0.002914 -0.000109 0.004879 8 O 0.008882 8.271868 0.215219 0.000373 -0.000016 0.005318 9 H -0.000271 0.215219 0.359850 -0.000394 0.000020 -0.000191 10 C -0.002914 0.000373 -0.000394 5.150136 0.358966 0.359617 11 H -0.000109 -0.000016 0.000020 0.358966 0.614365 -0.034741 12 H 0.004879 0.005318 -0.000191 0.359617 -0.034741 0.595840 13 C -0.000004 0.000726 0.000048 -0.032777 0.004331 -0.006798 14 C 0.000000 0.000009 -0.000001 0.003491 -0.000131 0.000102 15 N 0.000000 0.000000 0.000000 -0.000030 0.000005 0.000018 16 H 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000013 0.000000 -0.000003 18 H 0.000001 -0.001247 0.000002 -0.002448 -0.000086 -0.000152 19 H 0.000000 0.000598 0.000029 -0.004286 0.000061 0.005817 20 H 0.000000 0.000000 0.000000 0.000062 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 -0.000131 0.000002 0.000001 22 C 0.000079 -0.000427 -0.000016 0.327339 -0.030804 -0.033493 23 H 0.000016 0.000004 0.000001 -0.043269 -0.001576 0.005609 24 H 0.000001 -0.000007 0.000000 -0.027979 -0.005382 -0.002005 13 14 15 16 17 18 1 N -0.000040 0.000000 0.000000 0.000000 0.000000 0.000013 2 C -0.004370 0.000030 -0.000004 0.000000 0.000001 0.001544 3 C 0.002254 -0.000032 -0.000001 0.000000 0.000000 0.004602 4 O -0.004932 0.000054 0.000000 0.000000 0.000000 0.009530 5 H -0.000365 -0.000001 0.000000 0.000000 0.000000 0.000221 6 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000002 7 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000001 8 O 0.000726 0.000009 0.000000 0.000000 0.000000 -0.001247 9 H 0.000048 -0.000001 0.000000 0.000000 0.000000 0.000002 10 C -0.032777 0.003491 -0.000030 0.000005 -0.000013 -0.002448 11 H 0.004331 -0.000131 0.000005 0.000000 0.000000 -0.000086 12 H -0.006798 0.000102 0.000018 0.000000 -0.000003 -0.000152 13 C 5.063569 0.365575 -0.059803 0.006271 -0.003272 0.359405 14 C 0.365575 4.894646 0.314815 -0.032407 -0.037590 -0.028579 15 N -0.059803 0.314815 6.923934 0.308637 0.306471 0.003633 16 H 0.006271 -0.032407 0.308637 0.461002 -0.033176 -0.000217 17 H -0.003272 -0.037590 0.306471 -0.033176 0.471135 -0.000175 18 H 0.359405 -0.028579 0.003633 -0.000217 -0.000175 0.571360 19 H 0.370402 -0.038766 -0.005096 -0.000035 0.005281 -0.036968 20 H -0.032780 0.377254 -0.042741 -0.004580 0.006852 -0.002351 21 H -0.049112 0.371300 -0.046568 -0.002434 -0.006063 0.000185 22 C 0.377798 -0.037194 -0.008500 0.000217 -0.000096 -0.033436 23 H -0.042365 -0.002207 0.000175 -0.000026 0.000034 -0.005557 24 H -0.041535 -0.009241 0.018037 -0.000432 -0.000439 0.005272 19 20 21 22 23 24 1 N -0.000005 0.000000 0.000000 0.004688 0.000077 -0.000118 2 C -0.000697 -0.000004 -0.000005 -0.030194 -0.006495 0.003526 3 C 0.000325 0.000003 0.000003 0.000703 -0.000618 -0.000061 4 O -0.000050 0.000001 -0.000002 0.000901 0.000062 0.000000 5 H 0.000051 -0.000001 0.000000 -0.001856 0.005722 -0.000024 6 H 0.000000 0.000000 0.000000 0.000104 0.000016 -0.000010 7 H 0.000000 0.000000 0.000000 0.000079 0.000016 0.000001 8 O 0.000598 0.000000 0.000000 -0.000427 0.000004 -0.000007 9 H 0.000029 0.000000 0.000000 -0.000016 0.000001 0.000000 10 C -0.004286 0.000062 -0.000131 0.327339 -0.043269 -0.027979 11 H 0.000061 0.000000 0.000002 -0.030804 -0.001576 -0.005382 12 H 0.005817 0.000009 0.000001 -0.033493 0.005609 -0.002005 13 C 0.370402 -0.032780 -0.049112 0.377798 -0.042365 -0.041535 14 C -0.038766 0.377254 0.371300 -0.037194 -0.002207 -0.009241 15 N -0.005096 -0.042741 -0.046568 -0.008500 0.000175 0.018037 16 H -0.000035 -0.004580 -0.002434 0.000217 -0.000026 -0.000432 17 H 0.005281 0.006852 -0.006063 -0.000096 0.000034 -0.000439 18 H -0.036968 -0.002351 0.000185 -0.033436 -0.005557 0.005272 19 H 0.622522 0.005825 -0.003853 -0.044644 0.005889 -0.003439 20 H 0.005825 0.603308 -0.047127 -0.007296 0.004713 -0.000635 21 H -0.003853 -0.047127 0.662994 0.005235 -0.000021 0.000535 22 C -0.044644 -0.007296 0.005235 5.025840 0.371544 0.370801 23 H 0.005889 0.004713 -0.000021 0.371544 0.615074 -0.034499 24 H -0.003439 -0.000635 0.000535 0.370801 -0.034499 0.561147 Mulliken atomic charges: 1 1 N -0.714246 2 C -0.050918 3 C 0.611909 4 O -0.471338 5 H 0.162331 6 H 0.300797 7 H 0.309271 8 O -0.574673 9 H 0.409577 10 C -0.282380 11 H 0.128350 12 H 0.141502 13 C -0.272229 14 C -0.141129 15 N -0.712982 16 H 0.297177 17 H 0.291053 18 H 0.155449 19 H 0.121040 20 H 0.139487 21 H 0.115060 22 C -0.257292 23 H 0.127698 24 H 0.166487 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.104178 2 C 0.111414 3 C 0.611909 4 O -0.471338 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.165096 9 H 0.000000 10 C -0.012529 11 H 0.000000 12 H 0.000000 13 C 0.004261 14 C 0.113417 15 N -0.124752 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.036892 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.470120 2 C 0.276476 3 C 0.986292 4 O -0.685308 5 H -0.034035 6 H 0.136225 7 H 0.150670 8 O -0.649235 9 H 0.278721 10 C 0.082146 11 H -0.072191 12 H -0.034352 13 C 0.058364 14 C 0.409599 15 N -0.434650 16 H 0.106030 17 H 0.112885 18 H -0.014356 19 H -0.052609 20 H -0.051005 21 H -0.133040 22 C 0.088289 23 H -0.049533 24 H -0.005265 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.183225 2 C 0.242441 3 C 0.986292 4 O -0.685308 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.370514 9 H 0.000000 10 C -0.024396 11 H 0.000000 12 H 0.000000 13 C -0.008601 14 C 0.225554 15 N -0.215735 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.033492 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.2323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6684 Y= -0.5812 Z= 2.1032 Tot= 2.7468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6024 YY= -59.2920 ZZ= -60.2811 XY= -6.4684 XZ= 3.2652 YZ= 5.3470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1227 YY= 0.4331 ZZ= -0.5559 XY= -6.4684 XZ= 3.2652 YZ= 5.3470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.7466 YYY= 3.1174 ZZZ= 7.3440 XYY= 23.6602 XXY= 14.5588 XXZ= 19.0530 XZZ= -2.0107 YZZ= 1.3320 YYZ= 13.0590 XYZ= 6.2232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1757.4428 YYYY= -459.5957 ZZZZ= -200.9961 XXXY= -28.3903 XXXZ= 18.2773 YYYX= -8.6337 YYYZ= 34.2213 ZZZX= -2.1768 ZZZY= 8.9707 XXYY= -388.5221 XXZZ= -326.6632 YYZZ= -110.7578 XXYZ= 13.9864 YYXZ= 25.1294 ZZXY= 1.7586 N-N= 5.637595858433D+02 E-N=-2.286409179153D+03 KE= 4.924213351213D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19677 29.02614 2 (A)--O -19.13763 29.02618 3 (A)--O -14.31921 21.95962 4 (A)--O -14.31088 21.95960 5 (A)--O -10.31687 15.88792 6 (A)--O -10.22533 15.88896 7 (A)--O -10.20389 15.88683 8 (A)--O -10.18590 15.88519 9 (A)--O -10.17484 15.88347 10 (A)--O -10.17447 15.88711 11 (A)--O -1.10380 2.48709 12 (A)--O -1.01281 2.84185 13 (A)--O -0.89196 1.71756 14 (A)--O -0.87649 1.71949 15 (A)--O -0.78538 1.42561 16 (A)--O -0.72983 1.57083 17 (A)--O -0.68445 1.59985 18 (A)--O -0.62550 1.58422 19 (A)--O -0.59334 1.59358 20 (A)--O -0.57118 1.23429 21 (A)--O -0.50397 1.46262 22 (A)--O -0.49025 1.13628 23 (A)--O -0.47852 2.27793 24 (A)--O -0.46904 1.49618 25 (A)--O -0.45892 1.21733 26 (A)--O -0.44951 1.39758 27 (A)--O -0.42774 1.49078 28 (A)--O -0.42187 1.34940 29 (A)--O -0.41143 1.44284 30 (A)--O -0.39039 1.72621 31 (A)--O -0.38407 1.46062 32 (A)--O -0.37742 1.49808 33 (A)--O -0.34823 1.19694 34 (A)--O -0.33333 1.47521 35 (A)--O -0.32884 1.47883 36 (A)--O -0.32420 1.22957 37 (A)--O -0.31274 2.05376 38 (A)--O -0.27385 2.30237 39 (A)--O -0.23768 1.78658 40 (A)--O -0.23134 1.66616 41 (A)--V 0.00938 2.17024 42 (A)--V 0.06514 1.22220 43 (A)--V 0.08069 1.03014 44 (A)--V 0.09489 1.12375 45 (A)--V 0.11331 0.95854 46 (A)--V 0.12300 1.04233 47 (A)--V 0.13526 1.13297 48 (A)--V 0.14159 1.00003 49 (A)--V 0.15801 1.11102 50 (A)--V 0.16864 1.04363 51 (A)--V 0.17772 1.26835 52 (A)--V 0.18139 1.28398 53 (A)--V 0.18885 1.14358 54 (A)--V 0.19925 1.17477 55 (A)--V 0.20492 1.33005 56 (A)--V 0.21258 1.58865 57 (A)--V 0.23227 1.84068 58 (A)--V 0.24684 1.78235 59 (A)--V 0.25649 2.10926 60 (A)--V 0.26644 1.64821 61 (A)--V 0.28233 1.79977 62 (A)--V 0.29011 1.70208 63 (A)--V 0.33490 2.38142 64 (A)--V 0.37437 1.97381 65 (A)--V 0.49413 2.00633 66 (A)--V 0.52039 1.92608 67 (A)--V 0.52915 1.96035 68 (A)--V 0.54195 1.81162 69 (A)--V 0.56705 2.05468 70 (A)--V 0.57802 1.96967 71 (A)--V 0.60424 2.35819 72 (A)--V 0.61724 2.34346 73 (A)--V 0.64193 2.42586 74 (A)--V 0.65172 2.45386 75 (A)--V 0.66988 2.60659 76 (A)--V 0.67239 2.37475 77 (A)--V 0.69190 2.60723 78 (A)--V 0.71055 2.59893 79 (A)--V 0.73343 2.60612 80 (A)--V 0.74437 2.48204 81 (A)--V 0.76101 2.26716 82 (A)--V 0.77254 2.62055 83 (A)--V 0.78698 2.32707 84 (A)--V 0.79491 3.05453 85 (A)--V 0.81124 2.54971 86 (A)--V 0.82136 2.53279 87 (A)--V 0.83514 2.56267 88 (A)--V 0.86823 2.70661 89 (A)--V 0.87464 2.61220 90 (A)--V 0.88242 2.71193 91 (A)--V 0.90621 2.75603 92 (A)--V 0.91115 2.78015 93 (A)--V 0.91185 3.01595 94 (A)--V 0.91341 2.97342 95 (A)--V 0.92330 2.60556 96 (A)--V 0.93279 2.89996 97 (A)--V 0.95186 2.79906 98 (A)--V 0.95391 2.80046 99 (A)--V 0.96702 2.59436 100 (A)--V 0.97276 2.52481 101 (A)--V 0.99266 2.65028 102 (A)--V 0.99971 2.48653 103 (A)--V 1.00233 2.69149 104 (A)--V 1.03109 2.61364 105 (A)--V 1.05732 2.83530 106 (A)--V 1.09153 2.66710 107 (A)--V 1.11919 2.44640 108 (A)--V 1.15221 2.91476 109 (A)--V 1.17796 2.40544 110 (A)--V 1.22125 2.74008 111 (A)--V 1.29906 2.51208 112 (A)--V 1.34979 2.51008 113 (A)--V 1.38114 2.60670 114 (A)--V 1.39951 2.52537 115 (A)--V 1.43976 2.76659 116 (A)--V 1.47763 2.65236 117 (A)--V 1.50043 2.75692 118 (A)--V 1.51120 2.71706 119 (A)--V 1.57860 2.67362 120 (A)--V 1.60887 2.86434 121 (A)--V 1.65737 2.81337 122 (A)--V 1.67730 2.86204 123 (A)--V 1.70299 2.89200 124 (A)--V 1.70457 2.84478 125 (A)--V 1.74299 2.95056 126 (A)--V 1.76624 3.07077 127 (A)--V 1.78303 3.36519 128 (A)--V 1.79723 3.03224 129 (A)--V 1.80856 3.13108 130 (A)--V 1.84446 3.11675 131 (A)--V 1.86016 3.12212 132 (A)--V 1.88033 3.12677 133 (A)--V 1.90724 3.20717 134 (A)--V 1.92360 3.26535 135 (A)--V 1.93903 3.28812 136 (A)--V 1.96691 3.26728 137 (A)--V 1.98045 3.26548 138 (A)--V 2.00946 3.31422 139 (A)--V 2.02775 3.38652 140 (A)--V 2.06512 3.45565 141 (A)--V 2.08167 3.53148 142 (A)--V 2.10621 3.48297 143 (A)--V 2.11614 3.45991 144 (A)--V 2.19176 3.49150 145 (A)--V 2.21553 3.63088 146 (A)--V 2.24418 3.57055 147 (A)--V 2.26120 3.56810 148 (A)--V 2.31967 3.66153 149 (A)--V 2.33567 3.70409 150 (A)--V 2.36101 3.80434 151 (A)--V 2.38037 3.73537 152 (A)--V 2.39438 3.72710 153 (A)--V 2.42177 3.78034 154 (A)--V 2.44790 3.81704 155 (A)--V 2.47669 3.88089 156 (A)--V 2.50389 4.00780 157 (A)--V 2.53427 3.95322 158 (A)--V 2.58864 4.21602 159 (A)--V 2.63352 4.23503 160 (A)--V 2.66993 4.28144 161 (A)--V 2.68218 4.06314 162 (A)--V 2.73497 4.29522 163 (A)--V 2.74381 4.40036 164 (A)--V 2.79916 4.49175 165 (A)--V 2.84107 4.62409 166 (A)--V 2.86251 4.51930 167 (A)--V 2.98992 5.16016 168 (A)--V 3.08957 4.71058 169 (A)--V 3.78430 9.91333 170 (A)--V 3.79213 9.87692 171 (A)--V 3.84087 10.59375 172 (A)--V 4.10500 10.31414 173 (A)--V 4.20026 10.46405 174 (A)--V 4.26435 10.47449 175 (A)--V 4.36752 10.51494 176 (A)--V 4.48931 10.74882 177 (A)--V 4.58944 10.67906 178 (A)--V 4.64016 10.75630 Total kinetic energy from orbitals= 4.924213351213D+02 Exact polarizability: 89.708 -3.073 81.278 2.612 -0.047 75.335 Approx polarizability: 104.555 -1.721 113.731 5.068 -4.888 120.253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000018833 -0.000002753 0.000005065 2 6 0.000015996 0.000007045 -0.000020111 3 6 -0.000004522 -0.000011978 -0.000006617 4 8 0.000000947 0.000004957 0.000002010 5 1 -0.000002277 0.000001220 0.000003769 6 1 -0.000002074 0.000003993 0.000003948 7 1 -0.000003916 0.000008387 0.000000375 8 8 -0.000005168 0.000007166 -0.000000324 9 1 -0.000004723 -0.000001823 -0.000006041 10 6 -0.000007317 -0.000000156 0.000009943 11 1 -0.000001580 0.000000918 -0.000000154 12 1 -0.000003014 -0.000000103 -0.000000872 13 6 -0.000003167 -0.000000758 -0.000000346 14 6 0.000013677 0.000004435 -0.000003629 15 7 0.000004740 -0.000013253 0.000009211 16 1 0.000006689 0.000000261 -0.000003903 17 1 0.000000576 0.000003556 -0.000003404 18 1 0.000002319 -0.000000622 0.000001063 19 1 -0.000000911 0.000000904 -0.000001405 20 1 0.000003241 -0.000004519 0.000002119 21 1 0.000003417 -0.000002956 0.000000031 22 6 0.000008192 -0.000001371 0.000002123 23 1 -0.000001884 -0.000000630 0.000002907 24 1 -0.000000407 -0.000001922 0.000004243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020111 RMS 0.000005958 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000019( 1) -0.000003( 25) 0.000005( 49) 2 C 0.000016( 2) 0.000007( 26) -0.000020( 50) 3 C -0.000005( 3) -0.000012( 27) -0.000007( 51) 4 O 0.000001( 4) 0.000005( 28) 0.000002( 52) 5 H -0.000002( 5) 0.000001( 29) 0.000004( 53) 6 H -0.000002( 6) 0.000004( 30) 0.000004( 54) 7 H -0.000004( 7) 0.000008( 31) 0.000000( 55) 8 O -0.000005( 8) 0.000007( 32) 0.000000( 56) 9 H -0.000005( 9) -0.000002( 33) -0.000006( 57) 10 C -0.000007( 10) 0.000000( 34) 0.000010( 58) 11 H -0.000002( 11) 0.000001( 35) 0.000000( 59) 12 H -0.000003( 12) 0.000000( 36) -0.000001( 60) 13 C -0.000003( 13) -0.000001( 37) 0.000000( 61) 14 C 0.000014( 14) 0.000004( 38) -0.000004( 62) 15 N 0.000005( 15) -0.000013( 39) 0.000009( 63) 16 H 0.000007( 16) 0.000000( 40) -0.000004( 64) 17 H 0.000001( 17) 0.000004( 41) -0.000003( 65) 18 H 0.000002( 18) -0.000001( 42) 0.000001( 66) 19 H -0.000001( 19) 0.000001( 43) -0.000001( 67) 20 H 0.000003( 20) -0.000005( 44) 0.000002( 68) 21 H 0.000003( 21) -0.000003( 45) 0.000000( 69) 22 C 0.000008( 22) -0.000001( 46) 0.000002( 70) 23 H -0.000002( 23) -0.000001( 47) 0.000003( 71) 24 H 0.000000( 24) -0.000002( 48) 0.000004( 72) ------------------------------------------------------------------------ Internal Forces: Max 0.000020111 RMS 0.000005958 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. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.7595858433 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 The nuclear repulsion energy is now 563.7595858433 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) = -497.015030490 A.U. after 9 cycles Convg = 0.7317D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 178 NOA= 40 NOB= 40 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 82.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20195 -19.14225 -14.32629 -14.29944 -10.32154 Alpha occ. eigenvalues -- -10.22959 -10.19492 -10.18696 -10.17156 -10.16992 Alpha occ. eigenvalues -- -1.10879 -1.01761 -0.89802 -0.86584 -0.78397 Alpha occ. eigenvalues -- -0.72895 -0.68467 -0.62383 -0.59524 -0.56698 Alpha occ. eigenvalues -- -0.50956 -0.48563 -0.48230 -0.46925 -0.45618 Alpha occ. eigenvalues -- -0.44865 -0.42745 -0.42078 -0.41194 -0.39095 Alpha occ. eigenvalues -- -0.38198 -0.37789 -0.34594 -0.33125 -0.32701 Alpha occ. eigenvalues -- -0.32002 -0.31432 -0.27851 -0.24357 -0.22096 Alpha virt. eigenvalues -- 0.00480 0.05956 0.08813 0.09271 0.11273 Alpha virt. eigenvalues -- 0.12551 0.14059 0.14627 0.15738 0.17372 Alpha virt. eigenvalues -- 0.17790 0.18588 0.19067 0.20320 0.20615 Alpha virt. eigenvalues -- 0.21337 0.23438 0.24883 0.25926 0.26896 Alpha virt. eigenvalues -- 0.28305 0.29249 0.33132 0.37056 0.49645 Alpha virt. eigenvalues -- 0.52221 0.52956 0.54409 0.56447 0.58300 Alpha virt. eigenvalues -- 0.60313 0.61935 0.64089 0.65527 0.66651 Alpha virt. eigenvalues -- 0.67211 0.69375 0.70913 0.74024 0.74270 Alpha virt. eigenvalues -- 0.76345 0.77094 0.78757 0.79270 0.81101 Alpha virt. eigenvalues -- 0.82352 0.83611 0.86853 0.87917 0.88378 Alpha virt. eigenvalues -- 0.90299 0.90791 0.91166 0.92232 0.92481 Alpha virt. eigenvalues -- 0.93012 0.95364 0.95669 0.97036 0.97714 Alpha virt. eigenvalues -- 0.99531 0.99923 1.00373 1.03244 1.05485 Alpha virt. eigenvalues -- 1.09021 1.12002 1.15057 1.17593 1.22154 Alpha virt. eigenvalues -- 1.30240 1.34925 1.37919 1.39767 1.44006 Alpha virt. eigenvalues -- 1.47462 1.50195 1.51364 1.58236 1.60682 Alpha virt. eigenvalues -- 1.65722 1.68115 1.70081 1.70418 1.73994 Alpha virt. eigenvalues -- 1.76730 1.78038 1.79650 1.80483 1.84429 Alpha virt. eigenvalues -- 1.85921 1.87860 1.91146 1.92517 1.93715 Alpha virt. eigenvalues -- 1.96624 1.98456 2.01009 2.02878 2.06820 Alpha virt. eigenvalues -- 2.08141 2.10619 2.11760 2.19134 2.21693 Alpha virt. eigenvalues -- 2.24634 2.26281 2.32246 2.33547 2.35865 Alpha virt. eigenvalues -- 2.38168 2.39242 2.42642 2.44883 2.48597 Alpha virt. eigenvalues -- 2.50091 2.53005 2.58745 2.63623 2.67628 Alpha virt. eigenvalues -- 2.67889 2.73515 2.74409 2.79996 2.83637 Alpha virt. eigenvalues -- 2.86042 2.98537 3.08483 3.77764 3.80304 Alpha virt. eigenvalues -- 3.83576 4.10307 4.19997 4.26483 4.37168 Alpha virt. eigenvalues -- 4.49144 4.59012 4.63685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.938083 0.297428 -0.034514 0.001013 -0.038334 0.307825 2 C 0.297428 5.050910 0.329319 -0.063888 0.375161 -0.038075 3 C -0.034514 0.329319 4.361574 0.558326 -0.043244 0.005976 4 O 0.001013 -0.063888 0.558326 8.043780 0.002705 -0.000118 5 H -0.038334 0.375161 -0.043244 0.002705 0.577811 -0.004960 6 H 0.307825 -0.038075 0.005976 -0.000118 -0.004960 0.456896 7 H 0.306449 -0.037398 -0.010832 0.000061 0.006265 -0.030119 8 O -0.000537 -0.100248 0.258438 -0.088802 0.003582 0.000047 9 H -0.000480 0.010728 -0.006108 0.012524 -0.000312 0.000034 10 C -0.058421 0.340080 -0.032219 0.000302 -0.046256 -0.003207 11 H -0.002812 -0.038832 0.004590 -0.000087 -0.003982 0.007138 12 H 0.000077 -0.037343 -0.010368 0.000016 0.005668 -0.000291 13 C -0.000040 -0.004379 0.002513 -0.004881 -0.000366 0.000003 14 C 0.000000 0.000028 -0.000039 0.000053 -0.000002 0.000000 15 N 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000012 0.001549 0.004698 0.008963 0.000220 -0.000002 19 H -0.000005 -0.000699 0.000322 -0.000044 0.000051 0.000000 20 H 0.000000 -0.000004 0.000003 0.000001 -0.000001 0.000000 21 H 0.000000 -0.000005 0.000003 -0.000002 0.000000 0.000000 22 C 0.004631 -0.030844 0.000751 0.000905 -0.001772 0.000094 23 H 0.000078 -0.006764 -0.000640 0.000066 0.005715 0.000017 24 H -0.000117 0.003546 -0.000058 0.000000 -0.000021 -0.000010 7 8 9 10 11 12 1 N 0.306449 -0.000537 -0.000480 -0.058421 -0.002812 0.000077 2 C -0.037398 -0.100248 0.010728 0.340080 -0.038832 -0.037343 3 C -0.010832 0.258438 -0.006108 -0.032219 0.004590 -0.010368 4 O 0.000061 -0.088802 0.012524 0.000302 -0.000087 0.000016 5 H 0.006265 0.003582 -0.000312 -0.046256 -0.003982 0.005668 6 H -0.030119 0.000047 0.000034 -0.003207 0.007138 -0.000291 7 H 0.447609 0.008986 -0.000278 -0.002716 -0.000098 0.004931 8 O 0.008986 8.274135 0.214684 0.000425 -0.000015 0.005206 9 H -0.000278 0.214684 0.361337 -0.000395 0.000020 -0.000186 10 C -0.002716 0.000425 -0.000395 5.144974 0.358887 0.359792 11 H -0.000098 -0.000015 0.000020 0.358887 0.616236 -0.034935 12 H 0.004931 0.005206 -0.000186 0.359792 -0.034935 0.596304 13 C -0.000004 0.000690 0.000050 -0.032941 0.004293 -0.006654 14 C 0.000000 0.000009 -0.000002 0.003496 -0.000129 0.000098 15 N 0.000000 0.000000 0.000000 -0.000030 0.000005 0.000020 16 H 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000012 0.000000 -0.000003 18 H 0.000002 -0.001234 0.000006 -0.002502 -0.000088 -0.000155 19 H 0.000000 0.000571 0.000031 -0.004457 0.000062 0.005867 20 H 0.000000 0.000000 0.000000 0.000068 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 -0.000133 0.000002 0.000001 22 C 0.000071 -0.000426 -0.000016 0.328930 -0.030685 -0.033028 23 H 0.000016 0.000003 0.000001 -0.043720 -0.001556 0.005618 24 H 0.000001 -0.000007 0.000000 -0.027953 -0.005309 -0.002001 13 14 15 16 17 18 1 N -0.000040 0.000000 0.000000 0.000000 0.000000 0.000012 2 C -0.004379 0.000028 -0.000004 0.000000 0.000001 0.001549 3 C 0.002513 -0.000039 -0.000001 0.000000 0.000000 0.004698 4 O -0.004881 0.000053 0.000000 0.000000 0.000000 0.008963 5 H -0.000366 -0.000002 0.000000 0.000000 0.000000 0.000220 6 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000002 7 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000002 8 O 0.000690 0.000009 0.000000 0.000000 0.000000 -0.001234 9 H 0.000050 -0.000002 0.000000 0.000000 0.000000 0.000006 10 C -0.032941 0.003496 -0.000030 0.000005 -0.000012 -0.002502 11 H 0.004293 -0.000129 0.000005 0.000000 0.000000 -0.000088 12 H -0.006654 0.000098 0.000020 0.000000 -0.000003 -0.000155 13 C 5.066587 0.365637 -0.060359 0.006203 -0.003469 0.359014 14 C 0.365637 4.888671 0.316422 -0.031877 -0.037559 -0.028440 15 N -0.060359 0.316422 6.920328 0.310931 0.306967 0.003662 16 H 0.006203 -0.031877 0.310931 0.450240 -0.032652 -0.000214 17 H -0.003469 -0.037559 0.306967 -0.032652 0.468945 -0.000176 18 H 0.359014 -0.028440 0.003662 -0.000214 -0.000176 0.577097 19 H 0.369984 -0.038126 -0.004993 -0.000038 0.005283 -0.037534 20 H -0.033150 0.378035 -0.042577 -0.004573 0.006797 -0.002362 21 H -0.049571 0.371790 -0.045960 -0.002303 -0.006037 0.000282 22 C 0.377296 -0.036961 -0.008613 0.000216 -0.000101 -0.033983 23 H -0.042257 -0.002025 0.000181 -0.000026 0.000034 -0.005575 24 H -0.041086 -0.009032 0.018751 -0.000435 -0.000475 0.005275 19 20 21 22 23 24 1 N -0.000005 0.000000 0.000000 0.004631 0.000078 -0.000117 2 C -0.000699 -0.000004 -0.000005 -0.030844 -0.006764 0.003546 3 C 0.000322 0.000003 0.000003 0.000751 -0.000640 -0.000058 4 O -0.000044 0.000001 -0.000002 0.000905 0.000066 0.000000 5 H 0.000051 -0.000001 0.000000 -0.001772 0.005715 -0.000021 6 H 0.000000 0.000000 0.000000 0.000094 0.000017 -0.000010 7 H 0.000000 0.000000 0.000000 0.000071 0.000016 0.000001 8 O 0.000571 0.000000 0.000000 -0.000426 0.000003 -0.000007 9 H 0.000031 0.000000 0.000000 -0.000016 0.000001 0.000000 10 C -0.004457 0.000068 -0.000133 0.328930 -0.043720 -0.027953 11 H 0.000062 0.000000 0.000002 -0.030685 -0.001556 -0.005309 12 H 0.005867 0.000009 0.000001 -0.033028 0.005618 -0.002001 13 C 0.369984 -0.033150 -0.049571 0.377296 -0.042257 -0.041086 14 C -0.038126 0.378035 0.371790 -0.036961 -0.002025 -0.009032 15 N -0.004993 -0.042577 -0.045960 -0.008613 0.000181 0.018751 16 H -0.000038 -0.004573 -0.002303 0.000216 -0.000026 -0.000435 17 H 0.005283 0.006797 -0.006037 -0.000101 0.000034 -0.000475 18 H -0.037534 -0.002362 0.000282 -0.033983 -0.005575 0.005275 19 H 0.623988 0.005816 -0.003914 -0.044988 0.005900 -0.003461 20 H 0.005816 0.600882 -0.046667 -0.007462 0.004637 -0.000662 21 H -0.003914 -0.046667 0.658444 0.005276 -0.000020 0.000552 22 C -0.044988 -0.007462 0.005276 5.025664 0.371614 0.371060 23 H 0.005900 0.004637 -0.000020 0.371614 0.614634 -0.033845 24 H -0.003461 -0.000662 0.000552 0.371060 -0.033845 0.553395 Mulliken atomic charges: 1 1 N -0.720338 2 C -0.050268 3 C 0.611510 4 O -0.470893 5 H 0.162071 6 H 0.298753 7 H 0.307055 8 O -0.575509 9 H 0.408363 10 C -0.281996 11 H 0.127295 12 H 0.141357 13 C -0.273116 14 C -0.140048 15 N -0.714729 16 H 0.304523 17 H 0.292455 18 H 0.151488 19 H 0.120385 20 H 0.141207 21 H 0.118258 22 C -0.257627 23 H 0.127914 24 H 0.171891 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.114531 2 C 0.111803 3 C 0.611510 4 O -0.470893 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.167146 9 H 0.000000 10 C -0.013344 11 H 0.000000 12 H 0.000000 13 C -0.001243 14 C 0.119417 15 N -0.117751 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.042178 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.473955 2 C 0.274389 3 C 0.986651 4 O -0.684880 5 H -0.033997 6 H 0.133731 7 H 0.148258 8 O -0.649620 9 H 0.277038 10 C 0.083698 11 H -0.073878 12 H -0.034619 13 C 0.059632 14 C 0.409267 15 N -0.439713 16 H 0.116068 17 H 0.114907 18 H -0.018769 19 H -0.053480 20 H -0.049372 21 H -0.130116 22 C 0.087065 23 H -0.049221 24 H 0.000919 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.191967 2 C 0.240392 3 C 0.986651 4 O -0.684880 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.372583 9 H 0.000000 10 C -0.024800 11 H 0.000000 12 H 0.000000 13 C -0.012617 14 C 0.229779 15 N -0.208738 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.038763 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2083.9339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0989 Y= -0.5664 Z= 2.0907 Tot= 3.0162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1399 YY= -59.3478 ZZ= -60.2865 XY= -6.3181 XZ= 3.2410 YZ= 5.3311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4515 YY= 0.2436 ZZ= -0.6951 XY= -6.3181 XZ= 3.2410 YZ= 5.3311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.9734 YYY= 3.2361 ZZZ= 7.2878 XYY= 22.8305 XXY= 14.9713 XXZ= 19.0222 XZZ= -2.4058 YZZ= 1.3230 YYZ= 13.0428 XYZ= 6.2345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1739.7929 YYYY= -460.0324 ZZZZ= -200.9874 XXXY= -26.6650 XXXZ= 17.8124 YYYX= -8.0536 YYYZ= 34.1145 ZZZX= -2.2671 ZZZY= 8.9272 XXYY= -388.8557 XXZZ= -326.3467 YYZZ= -110.8469 XXYZ= 13.8168 YYXZ= 25.0579 ZZXY= 1.7982 N-N= 5.637595858433D+02 E-N=-2.286433597090D+03 KE= 4.924202462072D+02 Exact polarizability: 89.565 -3.080 81.347 2.588 -0.042 75.330 Approx polarizability: 104.375 -1.707 113.860 5.031 -4.895 120.247 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001666418 0.000044318 -0.000180298 2 6 -0.000964839 0.000233814 0.000006919 3 6 -0.000647632 -0.000123375 -0.000662009 4 8 0.000786012 -0.000051262 0.000207479 5 1 0.000006184 0.000017721 0.000031261 6 1 -0.000511133 -0.000102145 0.000220640 7 1 -0.000492497 -0.000186572 0.000063739 8 8 0.000808899 0.000143324 0.000399028 9 1 -0.000650498 -0.000027169 -0.000037018 10 6 -0.000123337 -0.000036812 -0.000068189 11 1 0.000123447 -0.000115571 -0.000036813 12 1 0.000027445 0.000030453 0.000019902 13 6 0.000078831 0.000000163 0.000112838 14 6 -0.000923018 -0.000148427 0.000205267 15 7 0.000882435 0.000258834 -0.000154798 16 1 0.000099851 -0.000242675 -0.000010557 17 1 -0.000293070 0.000045438 -0.000054963 18 1 -0.000015867 0.000107823 -0.000082033 19 1 -0.000016171 -0.000070972 0.000055331 20 1 0.000006775 0.000100951 0.000046709 21 1 0.000205253 -0.000065787 -0.000070409 22 6 -0.000045693 0.000147214 -0.000027598 23 1 -0.000025286 -0.000089973 0.000029550 24 1 0.000017491 0.000130687 -0.000013978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666418 RMS 0.000360485 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. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.7595858433 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 The nuclear repulsion energy is now 563.7595858433 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) = -497.012549825 A.U. after 9 cycles Convg = 0.7503D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 178 NOA= 40 NOB= 40 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 82.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19160 -19.13302 -14.32234 -14.31216 -10.31220 Alpha occ. eigenvalues -- -10.22108 -10.21288 -10.18485 -10.17970 -10.17746 Alpha occ. eigenvalues -- -1.09882 -1.00802 -0.88768 -0.88549 -0.78728 Alpha occ. eigenvalues -- -0.73101 -0.68396 -0.62778 -0.59138 -0.57452 Alpha occ. eigenvalues -- -0.49898 -0.49812 -0.47409 -0.46973 -0.46139 Alpha occ. eigenvalues -- -0.44949 -0.42800 -0.42303 -0.41087 -0.39096 Alpha occ. eigenvalues -- -0.38458 -0.37654 -0.35009 -0.33666 -0.33034 Alpha occ. eigenvalues -- -0.32765 -0.30958 -0.26917 -0.24260 -0.23077 Alpha virt. eigenvalues -- 0.01392 0.06850 0.07122 0.09969 0.11133 Alpha virt. eigenvalues -- 0.11915 0.13053 0.13771 0.15777 0.16276 Alpha virt. eigenvalues -- 0.17540 0.17803 0.18956 0.19606 0.20443 Alpha virt. eigenvalues -- 0.21198 0.22934 0.24606 0.25324 0.26352 Alpha virt. eigenvalues -- 0.28342 0.28825 0.33868 0.37821 0.49162 Alpha virt. eigenvalues -- 0.51796 0.52814 0.54007 0.56428 0.57785 Alpha virt. eigenvalues -- 0.60568 0.61501 0.64140 0.64944 0.67116 Alpha virt. eigenvalues -- 0.67469 0.69008 0.71007 0.72642 0.74753 Alpha virt. eigenvalues -- 0.75805 0.77448 0.78640 0.79729 0.80833 Alpha virt. eigenvalues -- 0.82319 0.83383 0.86689 0.86985 0.88105 Alpha virt. eigenvalues -- 0.90121 0.90847 0.91222 0.91635 0.92224 Alpha virt. eigenvalues -- 0.93690 0.94677 0.95183 0.96429 0.97115 Alpha virt. eigenvalues -- 0.98921 0.99846 1.00284 1.03167 1.05996 Alpha virt. eigenvalues -- 1.09329 1.11821 1.15402 1.18007 1.22119 Alpha virt. eigenvalues -- 1.29492 1.35067 1.38346 1.40129 1.43900 Alpha virt. eigenvalues -- 1.47893 1.49959 1.51022 1.57414 1.61128 Alpha virt. eigenvalues -- 1.65762 1.67278 1.70227 1.70836 1.74612 Alpha virt. eigenvalues -- 1.76440 1.78624 1.79745 1.81261 1.84435 Alpha virt. eigenvalues -- 1.86132 1.88232 1.90138 1.92353 1.94096 Alpha virt. eigenvalues -- 1.96715 1.97670 2.00887 2.02664 2.05979 Alpha virt. eigenvalues -- 2.08400 2.10645 2.11491 2.19126 2.21436 Alpha virt. eigenvalues -- 2.24237 2.25966 2.31697 2.33564 2.36319 Alpha virt. eigenvalues -- 2.37870 2.39644 2.41744 2.44765 2.46717 Alpha virt. eigenvalues -- 2.50735 2.53857 2.58926 2.63129 2.66269 Alpha virt. eigenvalues -- 2.68593 2.73393 2.74459 2.79836 2.84583 Alpha virt. eigenvalues -- 2.86511 2.99446 3.09432 3.77988 3.79225 Alpha virt. eigenvalues -- 3.84597 4.10660 4.20059 4.26386 4.36339 Alpha virt. eigenvalues -- 4.48718 4.58883 4.64362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.914223 0.306271 -0.035687 0.000996 -0.037598 0.308945 2 C 0.306271 5.044167 0.328548 -0.063929 0.375448 -0.037706 3 C -0.035687 0.328548 4.362228 0.557453 -0.042895 0.005995 4 O 0.000996 -0.063929 0.557453 8.044700 0.002750 -0.000116 5 H -0.037598 0.375448 -0.042895 0.002750 0.578092 -0.004918 6 H 0.308945 -0.037706 0.005995 -0.000116 -0.004918 0.451371 7 H 0.308148 -0.037381 -0.010947 0.000059 0.006208 -0.029619 8 O -0.000545 -0.100389 0.260296 -0.088787 0.003598 0.000053 9 H -0.000485 0.010656 -0.006255 0.012233 -0.000307 0.000032 10 C -0.058699 0.335052 -0.032101 0.000400 -0.048412 -0.003667 11 H -0.002417 -0.037573 0.004490 -0.000088 -0.003902 0.006972 12 H 0.000278 -0.035815 -0.010244 0.000015 0.005650 -0.000300 13 C -0.000040 -0.004362 0.002003 -0.004988 -0.000364 0.000002 14 C 0.000000 0.000032 -0.000025 0.000055 0.000000 0.000000 15 N 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000013 0.001541 0.004530 0.010101 0.000224 -0.000002 19 H -0.000005 -0.000696 0.000331 -0.000056 0.000050 0.000000 20 H 0.000000 -0.000004 0.000004 0.000002 -0.000001 0.000000 21 H 0.000000 -0.000005 0.000003 -0.000002 0.000000 0.000000 22 C 0.004746 -0.029522 0.000657 0.000898 -0.001931 0.000114 23 H 0.000075 -0.006223 -0.000598 0.000059 0.005738 0.000016 24 H -0.000119 0.003502 -0.000064 0.000000 -0.000028 -0.000010 7 8 9 10 11 12 1 N 0.308148 -0.000545 -0.000485 -0.058699 -0.002417 0.000278 2 C -0.037381 -0.100389 0.010656 0.335052 -0.037573 -0.035815 3 C -0.010947 0.260296 -0.006255 -0.032101 0.004490 -0.010244 4 O 0.000059 -0.088787 0.012233 0.000400 -0.000088 0.000015 5 H 0.006208 0.003598 -0.000307 -0.048412 -0.003902 0.005650 6 H -0.029619 0.000053 0.000032 -0.003667 0.006972 -0.000300 7 H 0.441827 0.008778 -0.000264 -0.003105 -0.000119 0.004830 8 O 0.008778 8.269632 0.215745 0.000319 -0.000017 0.005432 9 H -0.000264 0.215745 0.358370 -0.000393 0.000020 -0.000196 10 C -0.003105 0.000319 -0.000393 5.156295 0.358993 0.359396 11 H -0.000119 -0.000017 0.000020 0.358993 0.612533 -0.034558 12 H 0.004830 0.005432 -0.000196 0.359396 -0.034558 0.595408 13 C -0.000005 0.000762 0.000047 -0.032605 0.004370 -0.006945 14 C 0.000000 0.000009 -0.000001 0.003485 -0.000133 0.000107 15 N 0.000000 0.000000 0.000000 -0.000030 0.000004 0.000017 16 H 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000014 0.000000 -0.000003 18 H 0.000001 -0.001263 -0.000002 -0.002393 -0.000084 -0.000149 19 H 0.000000 0.000626 0.000027 -0.004110 0.000059 0.005773 20 H 0.000000 0.000000 0.000000 0.000055 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 -0.000130 0.000002 0.000001 22 C 0.000088 -0.000428 -0.000016 0.325250 -0.030914 -0.033954 23 H 0.000016 0.000005 0.000001 -0.042832 -0.001597 0.005603 24 H 0.000001 -0.000007 0.000000 -0.027979 -0.005454 -0.002008 13 14 15 16 17 18 1 N -0.000040 0.000000 0.000000 0.000000 0.000000 0.000013 2 C -0.004362 0.000032 -0.000004 0.000000 0.000001 0.001541 3 C 0.002003 -0.000025 -0.000001 0.000000 0.000000 0.004530 4 O -0.004988 0.000055 0.000000 0.000000 0.000000 0.010101 5 H -0.000364 0.000000 0.000000 0.000000 0.000000 0.000224 6 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000002 7 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000001 8 O 0.000762 0.000009 0.000000 0.000000 0.000000 -0.001263 9 H 0.000047 -0.000001 0.000000 0.000000 0.000000 -0.000002 10 C -0.032605 0.003485 -0.000030 0.000005 -0.000014 -0.002393 11 H 0.004370 -0.000133 0.000004 0.000000 0.000000 -0.000084 12 H -0.006945 0.000107 0.000017 0.000000 -0.000003 -0.000149 13 C 5.061302 0.365072 -0.059250 0.006337 -0.003069 0.359650 14 C 0.365072 4.901316 0.313088 -0.032944 -0.037621 -0.028695 15 N -0.059250 0.313088 6.927805 0.306115 0.305943 0.003605 16 H 0.006337 -0.032944 0.306115 0.472083 -0.033697 -0.000220 17 H -0.003069 -0.037621 0.305943 -0.033697 0.473333 -0.000174 18 H 0.359650 -0.028695 0.003605 -0.000220 -0.000174 0.565749 19 H 0.370794 -0.039402 -0.005201 -0.000031 0.005282 -0.036414 20 H -0.032402 0.376433 -0.042913 -0.004586 0.006908 -0.002342 21 H -0.048640 0.370747 -0.047177 -0.002567 -0.006090 0.000090 22 C 0.378163 -0.037426 -0.008388 0.000218 -0.000091 -0.032890 23 H -0.042483 -0.002384 0.000169 -0.000027 0.000035 -0.005541 24 H -0.042017 -0.009454 0.017345 -0.000429 -0.000402 0.005273 19 20 21 22 23 24 1 N -0.000005 0.000000 0.000000 0.004746 0.000075 -0.000119 2 C -0.000696 -0.000004 -0.000005 -0.029522 -0.006223 0.003502 3 C 0.000331 0.000004 0.000003 0.000657 -0.000598 -0.000064 4 O -0.000056 0.000002 -0.000002 0.000898 0.000059 0.000000 5 H 0.000050 -0.000001 0.000000 -0.001931 0.005738 -0.000028 6 H 0.000000 0.000000 0.000000 0.000114 0.000016 -0.000010 7 H 0.000000 0.000000 0.000000 0.000088 0.000016 0.000001 8 O 0.000626 0.000000 0.000000 -0.000428 0.000005 -0.000007 9 H 0.000027 0.000000 0.000000 -0.000016 0.000001 0.000000 10 C -0.004110 0.000055 -0.000130 0.325250 -0.042832 -0.027979 11 H 0.000059 0.000000 0.000002 -0.030914 -0.001597 -0.005454 12 H 0.005773 0.000009 0.000001 -0.033954 0.005603 -0.002008 13 C 0.370794 -0.032402 -0.048640 0.378163 -0.042483 -0.042017 14 C -0.039402 0.376433 0.370747 -0.037426 -0.002384 -0.009454 15 N -0.005201 -0.042913 -0.047177 -0.008388 0.000169 0.017345 16 H -0.000031 -0.004586 -0.002567 0.000218 -0.000027 -0.000429 17 H 0.005282 0.006908 -0.006090 -0.000091 0.000035 -0.000402 18 H -0.036414 -0.002342 0.000090 -0.032890 -0.005541 0.005273 19 H 0.621075 0.005837 -0.003794 -0.044314 0.005881 -0.003422 20 H 0.005837 0.605761 -0.047598 -0.007128 0.004793 -0.000609 21 H -0.003794 -0.047598 0.667599 0.005194 -0.000022 0.000519 22 C -0.044314 -0.007128 0.005194 5.026777 0.371455 0.370387 23 H 0.005881 0.004793 -0.000022 0.371455 0.615531 -0.035165 24 H -0.003422 -0.000609 0.000519 0.370387 -0.035165 0.569107 Mulliken atomic charges: 1 1 N -0.708101 2 C -0.051611 3 C 0.612277 4 O -0.471756 5 H 0.162598 6 H 0.302837 7 H 0.311484 8 O -0.573821 9 H 0.410789 10 C -0.282781 11 H 0.129413 12 H 0.141653 13 C -0.271333 14 C -0.142257 15 N -0.711128 16 H 0.289744 17 H 0.289659 18 H 0.159391 19 H 0.121711 20 H 0.137782 21 H 0.111869 22 C -0.256945 23 H 0.127494 24 H 0.161033 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.093780 2 C 0.110987 3 C 0.612277 4 O -0.471756 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.163032 9 H 0.000000 10 C -0.011715 11 H 0.000000 12 H 0.000000 13 C 0.009769 14 C 0.107393 15 N -0.131725 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.031582 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.466296 2 C 0.278633 3 C 0.985853 4 O -0.685673 5 H -0.034079 6 H 0.138730 7 H 0.153046 8 O -0.648860 9 H 0.280399 10 C 0.080586 11 H -0.070498 12 H -0.034064 13 C 0.057082 14 C 0.409848 15 N -0.429367 16 H 0.095804 17 H 0.110859 18 H -0.009969 19 H -0.051726 20 H -0.052592 21 H -0.135951 22 C 0.089593 23 H -0.049843 24 H -0.011515 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.174520 2 C 0.244554 3 C 0.985853 4 O -0.685673 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.368461 9 H 0.000000 10 C -0.023976 11 H 0.000000 12 H 0.000000 13 C -0.004614 14 C 0.221305 15 N -0.222704 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.028235 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.5345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2371 Y= -0.5959 Z= 2.1158 Tot= 2.5223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0684 YY= -59.2375 ZZ= -60.2761 XY= -6.6190 XZ= 3.2885 YZ= 5.3629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2077 YY= 0.6232 ZZ= -0.4155 XY= -6.6190 XZ= 3.2885 YZ= 5.3629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.4863 YYY= 3.0005 ZZZ= 7.4003 XYY= 24.4916 XXY= 14.1463 XXZ= 19.0860 XZZ= -1.6153 YZZ= 1.3414 YYZ= 13.0750 XYZ= 6.2121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1775.2859 YYYY= -459.1707 ZZZZ= -201.0079 XXXY= -30.1205 XXXZ= 18.7270 YYYX= -9.2128 YYYZ= 34.3280 ZZZX= -2.0877 ZZZY= 9.0144 XXYY= -388.1981 XXZZ= -326.9848 YYZZ= -110.6703 XXYZ= 14.1557 YYXZ= 25.2004 ZZXY= 1.7197 N-N= 5.637595858433D+02 E-N=-2.286384357158D+03 KE= 4.924224711915D+02 Exact polarizability: 89.893 -3.067 81.216 2.636 -0.055 75.340 Approx polarizability: 104.806 -1.741 113.619 5.106 -4.882 120.267 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001663636 -0.000070749 0.000167221 2 6 0.001023424 -0.000211365 -0.000007913 3 6 0.000647074 0.000096601 0.000689599 4 8 -0.000789235 0.000064443 -0.000222388 5 1 -0.000015612 -0.000021261 -0.000039677 6 1 0.000505837 0.000099027 -0.000231979 7 1 0.000496013 0.000186681 -0.000076407 8 8 -0.000805676 -0.000148778 -0.000414428 9 1 0.000659721 0.000014393 0.000038171 10 6 0.000098547 0.000025071 0.000068709 11 1 -0.000120120 0.000108490 0.000028813 12 1 -0.000028581 -0.000031845 -0.000018804 13 6 -0.000071433 -0.000012715 -0.000106633 14 6 0.000929120 0.000180250 -0.000208999 15 7 -0.000872669 -0.000263933 0.000188370 16 1 -0.000131610 0.000253565 0.000007676 17 1 0.000297227 -0.000042499 0.000053150 18 1 0.000029789 -0.000096809 0.000078391 19 1 0.000018254 0.000069066 -0.000052965 20 1 -0.000011403 -0.000099353 -0.000039408 21 1 -0.000209616 0.000075055 0.000081574 22 6 0.000040687 -0.000125703 0.000029765 23 1 0.000020956 0.000088445 -0.000034028 24 1 -0.000047058 -0.000136077 0.000022191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663636 RMS 0.000364082 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. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.7595858433 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 The nuclear repulsion energy is now 563.7595858433 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) = -497.014207205 A.U. after 9 cycles Convg = 0.7443D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 178 NOA= 40 NOB= 40 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19952 -19.14023 -14.31591 -14.31068 -10.31880 Alpha occ. eigenvalues -- -10.22365 -10.20530 -10.18267 -10.17544 -10.17214 Alpha occ. eigenvalues -- -1.10649 -1.01552 -0.88919 -0.87669 -0.78361 Alpha occ. eigenvalues -- -0.72910 -0.68408 -0.62545 -0.59357 -0.57043 Alpha occ. eigenvalues -- -0.50291 -0.49009 -0.48058 -0.46874 -0.45857 Alpha occ. eigenvalues -- -0.44920 -0.42811 -0.42116 -0.41074 -0.39047 Alpha occ. eigenvalues -- -0.38355 -0.37681 -0.34717 -0.33308 -0.32843 Alpha occ. eigenvalues -- -0.32328 -0.31428 -0.27564 -0.23537 -0.23082 Alpha virt. eigenvalues -- 0.00791 0.06231 0.08022 0.09768 0.11506 Alpha virt. eigenvalues -- 0.12428 0.13483 0.14286 0.16024 0.16881 Alpha virt. eigenvalues -- 0.17838 0.18007 0.19091 0.20049 0.20629 Alpha virt. eigenvalues -- 0.21566 0.23339 0.24836 0.25630 0.26712 Alpha virt. eigenvalues -- 0.28334 0.29092 0.33405 0.37362 0.49360 Alpha virt. eigenvalues -- 0.52190 0.52981 0.54338 0.56631 0.57801 Alpha virt. eigenvalues -- 0.60576 0.61715 0.64299 0.65164 0.66816 Alpha virt. eigenvalues -- 0.67379 0.69192 0.71202 0.73447 0.74583 Alpha virt. eigenvalues -- 0.76198 0.77200 0.78651 0.79424 0.81260 Alpha virt. eigenvalues -- 0.82185 0.83482 0.86951 0.87361 0.88368 Alpha virt. eigenvalues -- 0.90610 0.91032 0.91240 0.91479 0.92405 Alpha virt. eigenvalues -- 0.93513 0.95163 0.95408 0.96740 0.97429 Alpha virt. eigenvalues -- 0.99316 1.00172 1.00273 1.03189 1.05547 Alpha virt. eigenvalues -- 1.09086 1.11985 1.15098 1.17806 1.22073 Alpha virt. eigenvalues -- 1.29894 1.35009 1.38016 1.40066 1.43960 Alpha virt. eigenvalues -- 1.47784 1.50077 1.51132 1.57852 1.60919 Alpha virt. eigenvalues -- 1.65734 1.67752 1.70275 1.70427 1.74196 Alpha virt. eigenvalues -- 1.76691 1.78275 1.79657 1.80710 1.84422 Alpha virt. eigenvalues -- 1.86017 1.87952 1.90711 1.92371 1.94062 Alpha virt. eigenvalues -- 1.96764 1.98113 2.01098 2.02750 2.06529 Alpha virt. eigenvalues -- 2.08315 2.10618 2.11726 2.19228 2.21590 Alpha virt. eigenvalues -- 2.24512 2.26176 2.31943 2.33749 2.36104 Alpha virt. eigenvalues -- 2.38045 2.39510 2.42189 2.44872 2.47701 Alpha virt. eigenvalues -- 2.50398 2.53552 2.58883 2.63359 2.66983 Alpha virt. eigenvalues -- 2.68084 2.73584 2.74497 2.79886 2.84127 Alpha virt. eigenvalues -- 2.86212 2.98685 3.08775 3.78705 3.79274 Alpha virt. eigenvalues -- 3.83824 4.10447 4.19992 4.26474 4.36726 Alpha virt. eigenvalues -- 4.48848 4.59116 4.64084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.925642 0.302800 -0.035154 0.001028 -0.038001 0.310187 2 C 0.302800 5.043356 0.329393 -0.064001 0.375765 -0.037206 3 C -0.035154 0.329393 4.365468 0.556773 -0.043944 0.005946 4 O 0.001028 -0.064001 0.556773 8.051630 0.002555 -0.000115 5 H -0.038001 0.375765 -0.043944 0.002555 0.577505 -0.004861 6 H 0.310187 -0.037206 0.005946 -0.000115 -0.004861 0.444958 7 H 0.307487 -0.037294 -0.011101 0.000058 0.006230 -0.029485 8 O -0.000608 -0.099229 0.258876 -0.088891 0.003595 0.000050 9 H -0.000504 0.010804 -0.006195 0.012716 -0.000314 0.000033 10 C -0.058714 0.337574 -0.032195 0.000376 -0.047076 -0.003253 11 H -0.002565 -0.037557 0.004526 -0.000086 -0.003889 0.006808 12 H 0.000186 -0.036696 -0.010505 0.000013 0.005669 -0.000296 13 C -0.000039 -0.004440 0.002261 -0.004940 -0.000366 0.000003 14 C 0.000000 0.000028 -0.000035 0.000055 -0.000001 0.000000 15 N 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000012 0.001545 0.004523 0.009547 0.000216 -0.000002 19 H -0.000005 -0.000695 0.000338 -0.000050 0.000053 0.000000 20 H 0.000000 -0.000004 0.000003 0.000001 -0.000001 0.000000 21 H 0.000000 -0.000005 0.000003 -0.000002 0.000000 0.000000 22 C 0.004675 -0.030180 0.000705 0.000904 -0.001879 0.000099 23 H 0.000074 -0.006485 -0.000625 0.000060 0.005764 0.000016 24 H -0.000115 0.003478 -0.000063 0.000000 -0.000026 -0.000010 7 8 9 10 11 12 1 N 0.307487 -0.000608 -0.000504 -0.058714 -0.002565 0.000186 2 C -0.037294 -0.099229 0.010804 0.337574 -0.037557 -0.036696 3 C -0.011101 0.258876 -0.006195 -0.032195 0.004526 -0.010505 4 O 0.000058 -0.088891 0.012716 0.000376 -0.000086 0.000013 5 H 0.006230 0.003595 -0.000314 -0.047076 -0.003889 0.005669 6 H -0.029485 0.000050 0.000033 -0.003253 0.006808 -0.000296 7 H 0.443982 0.008759 -0.000268 -0.002910 -0.000121 0.004840 8 O 0.008759 8.271181 0.213255 0.000330 -0.000014 0.005250 9 H -0.000268 0.213255 0.366868 -0.000413 0.000020 -0.000188 10 C -0.002910 0.000330 -0.000413 5.148241 0.361854 0.359523 11 H -0.000121 -0.000014 0.000020 0.361854 0.600047 -0.033889 12 H 0.004840 0.005250 -0.000188 0.359523 -0.033889 0.595839 13 C -0.000004 0.000722 0.000050 -0.032729 0.004294 -0.006976 14 C 0.000000 0.000009 -0.000002 0.003480 -0.000128 0.000102 15 N 0.000000 0.000000 0.000000 -0.000033 0.000004 0.000018 16 H 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000013 0.000000 -0.000003 18 H 0.000001 -0.001251 0.000001 -0.002396 -0.000087 -0.000146 19 H 0.000000 0.000593 0.000030 -0.004266 0.000056 0.005877 20 H 0.000000 0.000000 0.000000 0.000061 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 -0.000134 0.000002 0.000001 22 C 0.000077 -0.000414 -0.000016 0.327394 -0.030324 -0.033672 23 H 0.000016 0.000004 0.000001 -0.043038 -0.001586 0.005593 24 H 0.000001 -0.000007 0.000000 -0.027540 -0.005293 -0.001983 13 14 15 16 17 18 1 N -0.000039 0.000000 0.000000 0.000000 0.000000 0.000012 2 C -0.004440 0.000028 -0.000004 0.000000 0.000001 0.001545 3 C 0.002261 -0.000035 -0.000001 0.000000 0.000000 0.004523 4 O -0.004940 0.000055 0.000000 0.000000 0.000000 0.009547 5 H -0.000366 -0.000001 0.000000 0.000000 0.000000 0.000216 6 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000002 7 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000001 8 O 0.000722 0.000009 0.000000 0.000000 0.000000 -0.001251 9 H 0.000050 -0.000002 0.000000 0.000000 0.000000 0.000001 10 C -0.032729 0.003480 -0.000033 0.000005 -0.000013 -0.002396 11 H 0.004294 -0.000128 0.000004 0.000000 0.000000 -0.000087 12 H -0.006976 0.000102 0.000018 0.000000 -0.000003 -0.000146 13 C 5.067379 0.365473 -0.060064 0.006286 -0.003315 0.357654 14 C 0.365473 4.895936 0.316964 -0.032291 -0.037631 -0.029025 15 N -0.060064 0.316964 6.917097 0.308621 0.306329 0.003694 16 H 0.006286 -0.032291 0.308621 0.460827 -0.033188 -0.000220 17 H -0.003315 -0.037631 0.306329 -0.033188 0.472229 -0.000177 18 H 0.357654 -0.029025 0.003694 -0.000220 -0.000177 0.580265 19 H 0.369594 -0.038909 -0.005114 -0.000036 0.005273 -0.037810 20 H -0.032507 0.377452 -0.042479 -0.004589 0.006872 -0.002387 21 H -0.050163 0.367265 -0.047101 -0.002511 -0.006251 0.000308 22 C 0.377472 -0.037393 -0.008237 0.000214 -0.000096 -0.033378 23 H -0.042803 -0.002268 0.000167 -0.000026 0.000033 -0.005598 24 H -0.041469 -0.009115 0.017548 -0.000411 -0.000427 0.005263 19 20 21 22 23 24 1 N -0.000005 0.000000 0.000000 0.004675 0.000074 -0.000115 2 C -0.000695 -0.000004 -0.000005 -0.030180 -0.006485 0.003478 3 C 0.000338 0.000003 0.000003 0.000705 -0.000625 -0.000063 4 O -0.000050 0.000001 -0.000002 0.000904 0.000060 0.000000 5 H 0.000053 -0.000001 0.000000 -0.001879 0.005764 -0.000026 6 H 0.000000 0.000000 0.000000 0.000099 0.000016 -0.000010 7 H 0.000000 0.000000 0.000000 0.000077 0.000016 0.000001 8 O 0.000593 0.000000 0.000000 -0.000414 0.000004 -0.000007 9 H 0.000030 0.000000 0.000000 -0.000016 0.000001 0.000000 10 C -0.004266 0.000061 -0.000134 0.327394 -0.043038 -0.027540 11 H 0.000056 0.000000 0.000002 -0.030324 -0.001586 -0.005293 12 H 0.005877 0.000009 0.000001 -0.033672 0.005593 -0.001983 13 C 0.369594 -0.032507 -0.050163 0.377472 -0.042803 -0.041469 14 C -0.038909 0.377452 0.367265 -0.037393 -0.002268 -0.009115 15 N -0.005114 -0.042479 -0.047101 -0.008237 0.000167 0.017548 16 H -0.000036 -0.004589 -0.002511 0.000214 -0.000026 -0.000411 17 H 0.005273 0.006872 -0.006251 -0.000096 0.000033 -0.000427 18 H -0.037810 -0.002387 0.000308 -0.033378 -0.005598 0.005263 19 H 0.625333 0.005847 -0.003910 -0.044084 0.005904 -0.003432 20 H 0.005847 0.602841 -0.048258 -0.007137 0.004680 -0.000636 21 H -0.003910 -0.048258 0.679512 0.005298 -0.000020 0.000538 22 C -0.044084 -0.007137 0.005298 5.023799 0.371963 0.372663 23 H 0.005904 0.004680 -0.000020 0.371963 0.612960 -0.033766 24 H -0.003432 -0.000636 0.000538 0.372663 -0.033766 0.551831 Mulliken atomic charges: 1 1 N -0.716387 2 C -0.050948 3 C 0.611003 4 O -0.477632 5 H 0.163004 6 H 0.307127 7 H 0.309732 8 O -0.572211 9 H 0.404123 10 C -0.284128 11 H 0.137927 12 H 0.141434 13 C -0.271371 14 C -0.139967 15 N -0.707410 16 H 0.297319 17 H 0.290365 18 H 0.149448 19 H 0.119413 20 H 0.140231 21 H 0.105426 22 C -0.258451 23 H 0.128980 24 H 0.172972 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.099528 2 C 0.112056 3 C 0.611003 4 O -0.477632 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.168088 9 H 0.000000 10 C -0.004766 11 H 0.000000 12 H 0.000000 13 C -0.002509 14 C 0.105690 15 N -0.119726 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.043501 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.473710 2 C 0.276118 3 C 0.987488 4 O -0.693008 5 H -0.033656 6 H 0.144094 7 H 0.151107 8 O -0.644399 9 H 0.271490 10 C 0.080278 11 H -0.063906 12 H -0.034150 13 C 0.060564 14 C 0.413143 15 N -0.431111 16 H 0.106643 17 H 0.112517 18 H -0.018960 19 H -0.054164 20 H -0.050899 21 H -0.142797 22 C 0.086243 23 H -0.048078 24 H -0.000846 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.178509 2 C 0.242462 3 C 0.987488 4 O -0.693008 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.372909 9 H 0.000000 10 C -0.017778 11 H 0.000000 12 H 0.000000 13 C -0.012560 14 C 0.219447 15 N -0.211951 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.037319 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.1437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6538 Y= -0.9716 Z= 2.1033 Tot= 2.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5406 YY= -59.2041 ZZ= -60.3116 XY= -6.4750 XZ= 3.2353 YZ= 5.3750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1448 YY= 0.4813 ZZ= -0.6262 XY= -6.4750 XZ= 3.2353 YZ= 5.3750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.5761 YYY= 0.8855 ZZZ= 7.2882 XYY= 24.0209 XXY= 12.4577 XXZ= 19.0934 XZZ= -2.0615 YZZ= 0.9840 YYZ= 13.0172 XYZ= 6.2412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1755.2505 YYYY= -458.3005 ZZZZ= -201.0918 XXXY= -26.8009 XXXZ= 17.6988 YYYX= -9.6506 YYYZ= 34.3464 ZZZX= -2.2000 ZZZY= 8.9652 XXYY= -388.5972 XXZZ= -326.7535 YYZZ= -110.9382 XXYZ= 13.9776 YYXZ= 24.8503 ZZXY= 1.5645 N-N= 5.637595858433D+02 E-N=-2.286425085521D+03 KE= 4.924235144723D+02 Exact polarizability: 89.702 -3.007 81.304 2.618 -0.023 75.354 Approx polarizability: 104.565 -1.635 113.762 5.055 -4.828 120.243 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000064529 0.000566207 -0.000034883 2 6 0.000139982 -0.000218093 0.000087796 3 6 0.000008673 -0.002244485 -0.000037797 4 8 0.000049022 0.001694688 -0.000162307 5 1 -0.000026759 -0.000019131 0.000002399 6 1 0.000140075 0.000068430 -0.000050068 7 1 -0.000053355 -0.000352068 -0.000008788 8 8 0.000067188 0.000805858 0.000263970 9 1 -0.000050283 -0.000323517 -0.000154368 10 6 -0.000150957 -0.000129308 0.000040262 11 1 -0.000093717 0.000351300 0.000040999 12 1 0.000003138 -0.000101244 -0.000000784 13 6 -0.000021782 -0.000141004 -0.000016153 14 6 -0.000221723 -0.000835968 0.000214209 15 7 0.000106597 0.001167176 -0.000182815 16 1 0.000033571 -0.000460257 -0.000086729 17 1 0.000117642 -0.000373050 0.000051411 18 1 0.000096312 0.000142299 -0.000079414 19 1 -0.000033007 -0.000016371 0.000086810 20 1 0.000015962 -0.000037222 0.000016595 21 1 -0.000093154 0.000585377 0.000041612 22 6 -0.000047641 -0.000166860 -0.000021949 23 1 -0.000059535 -0.000024319 0.000065517 24 1 0.000138283 0.000061562 -0.000075526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244485 RMS 0.000418338 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. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.7595858433 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 The nuclear repulsion energy is now 563.7595858433 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) = -497.013343010 A.U. after 9 cycles Convg = 0.7777D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 178 NOA= 40 NOB= 40 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 82.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19403 -19.13506 -14.32253 -14.31110 -10.31494 Alpha occ. eigenvalues -- -10.22703 -10.20250 -10.18916 -10.17689 -10.17418 Alpha occ. eigenvalues -- -1.10113 -1.01012 -0.89476 -0.87631 -0.78724 Alpha occ. eigenvalues -- -0.73059 -0.68487 -0.62565 -0.59313 -0.57188 Alpha occ. eigenvalues -- -0.50521 -0.49048 -0.47671 -0.46922 -0.45952 Alpha occ. eigenvalues -- -0.44968 -0.42757 -0.42257 -0.41195 -0.39040 Alpha occ. eigenvalues -- -0.38454 -0.37783 -0.34943 -0.33375 -0.32932 Alpha occ. eigenvalues -- -0.32499 -0.31085 -0.27213 -0.24000 -0.23176 Alpha virt. eigenvalues -- 0.01078 0.06641 0.08104 0.09338 0.11134 Alpha virt. eigenvalues -- 0.12134 0.13577 0.14037 0.15583 0.16785 Alpha virt. eigenvalues -- 0.17693 0.18316 0.18707 0.19815 0.20240 Alpha virt. eigenvalues -- 0.21082 0.23110 0.24547 0.25665 0.26573 Alpha virt. eigenvalues -- 0.28133 0.28937 0.33581 0.37515 0.49463 Alpha virt. eigenvalues -- 0.51881 0.52841 0.54049 0.56776 0.57796 Alpha virt. eigenvalues -- 0.60272 0.61721 0.64097 0.65177 0.66948 Alpha virt. eigenvalues -- 0.67309 0.69179 0.70914 0.73238 0.74277 Alpha virt. eigenvalues -- 0.75994 0.77308 0.78733 0.79569 0.80986 Alpha virt. eigenvalues -- 0.82086 0.83549 0.86642 0.87590 0.88127 Alpha virt. eigenvalues -- 0.90475 0.91126 0.91235 0.91302 0.92257 Alpha virt. eigenvalues -- 0.93050 0.95196 0.95393 0.96646 0.97141 Alpha virt. eigenvalues -- 0.99207 0.99790 1.00210 1.03053 1.05906 Alpha virt. eigenvalues -- 1.09229 1.11852 1.15342 1.17793 1.22180 Alpha virt. eigenvalues -- 1.29919 1.34943 1.38205 1.39836 1.43990 Alpha virt. eigenvalues -- 1.47743 1.50010 1.51108 1.57866 1.60854 Alpha virt. eigenvalues -- 1.65737 1.67706 1.70314 1.70491 1.74403 Alpha virt. eigenvalues -- 1.76551 1.78332 1.79783 1.81002 1.84446 Alpha virt. eigenvalues -- 1.86036 1.88117 1.90736 1.92349 1.93744 Alpha virt. eigenvalues -- 1.96615 1.97976 2.00794 2.02801 2.06490 Alpha virt. eigenvalues -- 2.08019 2.10626 2.11506 2.19122 2.21516 Alpha virt. eigenvalues -- 2.24320 2.26064 2.31990 2.33381 2.36097 Alpha virt. eigenvalues -- 2.38026 2.39366 2.42162 2.44713 2.47637 Alpha virt. eigenvalues -- 2.50382 2.53300 2.58843 2.63343 2.67001 Alpha virt. eigenvalues -- 2.68355 2.73407 2.74263 2.79944 2.84087 Alpha virt. eigenvalues -- 2.86299 2.99298 3.09140 3.78139 3.79164 Alpha virt. eigenvalues -- 3.84349 4.10543 4.20063 4.26395 4.36776 Alpha virt. eigenvalues -- 4.49012 4.58770 4.63950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.926569 0.301086 -0.035042 0.000980 -0.037928 0.306455 2 C 0.301086 5.051330 0.328361 -0.063812 0.374846 -0.038582 3 C -0.035042 0.328361 4.358376 0.559035 -0.042175 0.006021 4 O 0.000980 -0.063812 0.559035 8.036819 0.002901 -0.000119 5 H -0.037928 0.374846 -0.042175 0.002901 0.578368 -0.005020 6 H 0.306455 -0.038582 0.006021 -0.000119 -0.005020 0.463521 7 H 0.307141 -0.037490 -0.010675 0.000063 0.006241 -0.030251 8 O -0.000476 -0.101410 0.259901 -0.088708 0.003586 0.000050 9 H -0.000462 0.010579 -0.006178 0.012045 -0.000305 0.000033 10 C -0.058414 0.337874 -0.032113 0.000323 -0.047572 -0.003637 11 H -0.002665 -0.038846 0.004547 -0.000089 -0.003994 0.007305 12 H 0.000167 -0.036467 -0.010100 0.000018 0.005647 -0.000295 13 C -0.000041 -0.004302 0.002249 -0.004924 -0.000363 0.000002 14 C 0.000000 0.000032 -0.000030 0.000054 -0.000001 0.000000 15 N 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000013 0.001545 0.004676 0.009512 0.000227 -0.000002 19 H -0.000005 -0.000699 0.000313 -0.000050 0.000048 0.000000 20 H 0.000000 -0.000004 0.000003 0.000001 -0.000001 0.000000 21 H 0.000000 -0.000005 0.000003 -0.000002 0.000000 0.000000 22 C 0.004701 -0.030205 0.000702 0.000899 -0.001834 0.000109 23 H 0.000079 -0.006507 -0.000612 0.000065 0.005679 0.000017 24 H -0.000120 0.003576 -0.000059 0.000000 -0.000023 -0.000011 7 8 9 10 11 12 1 N 0.307141 -0.000476 -0.000462 -0.058414 -0.002665 0.000167 2 C -0.037490 -0.101410 0.010579 0.337874 -0.038846 -0.036467 3 C -0.010675 0.259901 -0.006178 -0.032113 0.004547 -0.010100 4 O 0.000063 -0.088708 0.012045 0.000323 -0.000089 0.000018 5 H 0.006241 0.003586 -0.000305 -0.047572 -0.003994 0.005647 6 H -0.030251 0.000050 0.000033 -0.003637 0.007305 -0.000295 7 H 0.445425 0.009009 -0.000274 -0.002921 -0.000096 0.004918 8 O 0.009009 8.272609 0.217081 0.000415 -0.000018 0.005390 9 H -0.000274 0.217081 0.353010 -0.000376 0.000020 -0.000194 10 C -0.002921 0.000415 -0.000376 5.152392 0.355794 0.359714 11 H -0.000096 -0.000018 0.000020 0.355794 0.629054 -0.035600 12 H 0.004918 0.005390 -0.000194 0.359714 -0.035600 0.595828 13 C -0.000004 0.000731 0.000047 -0.032823 0.004368 -0.006619 14 C 0.000000 0.000009 -0.000001 0.003503 -0.000135 0.000102 15 N 0.000000 0.000000 0.000000 -0.000027 0.000005 0.000019 16 H 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000014 0.000000 -0.000003 18 H 0.000002 -0.001244 0.000004 -0.002498 -0.000085 -0.000158 19 H 0.000000 0.000602 0.000028 -0.004307 0.000065 0.005759 20 H 0.000000 0.000000 0.000000 0.000062 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 -0.000128 0.000002 0.000001 22 C 0.000081 -0.000440 -0.000016 0.327249 -0.031284 -0.033317 23 H 0.000016 0.000003 0.000001 -0.043501 -0.001565 0.005625 24 H 0.000001 -0.000007 0.000000 -0.028421 -0.005470 -0.002028 13 14 15 16 17 18 1 N -0.000041 0.000000 0.000000 0.000000 0.000000 0.000013 2 C -0.004302 0.000032 -0.000004 0.000000 0.000001 0.001545 3 C 0.002249 -0.000030 -0.000001 0.000000 0.000000 0.004676 4 O -0.004924 0.000054 0.000000 0.000000 0.000000 0.009512 5 H -0.000363 -0.000001 0.000000 0.000000 0.000000 0.000227 6 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000002 7 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000002 8 O 0.000731 0.000009 0.000000 0.000000 0.000000 -0.001244 9 H 0.000047 -0.000001 0.000000 0.000000 0.000000 0.000004 10 C -0.032823 0.003503 -0.000027 0.000005 -0.000014 -0.002498 11 H 0.004368 -0.000135 0.000005 0.000000 0.000000 -0.000085 12 H -0.006619 0.000102 0.000019 0.000000 -0.000003 -0.000158 13 C 5.060117 0.365656 -0.059536 0.006257 -0.003231 0.361048 14 C 0.365656 4.893727 0.312585 -0.032516 -0.037536 -0.028139 15 N -0.059536 0.312585 6.930828 0.308649 0.306605 0.003574 16 H 0.006257 -0.032516 0.308649 0.461164 -0.033164 -0.000214 17 H -0.003231 -0.037536 0.306605 -0.033164 0.470031 -0.000173 18 H 0.361048 -0.028139 0.003574 -0.000214 -0.000173 0.562599 19 H 0.371191 -0.038622 -0.005080 -0.000034 0.005289 -0.036137 20 H -0.033058 0.377073 -0.043006 -0.004573 0.006832 -0.002317 21 H -0.048074 0.375005 -0.046030 -0.002359 -0.005880 0.000068 22 C 0.377896 -0.036990 -0.008771 0.000220 -0.000095 -0.033488 23 H -0.041925 -0.002146 0.000182 -0.000026 0.000036 -0.005516 24 H -0.041595 -0.009371 0.018535 -0.000455 -0.000451 0.005281 19 20 21 22 23 24 1 N -0.000005 0.000000 0.000000 0.004701 0.000079 -0.000120 2 C -0.000699 -0.000004 -0.000005 -0.030205 -0.006507 0.003576 3 C 0.000313 0.000003 0.000003 0.000702 -0.000612 -0.000059 4 O -0.000050 0.000001 -0.000002 0.000899 0.000065 0.000000 5 H 0.000048 -0.000001 0.000000 -0.001834 0.005679 -0.000023 6 H 0.000000 0.000000 0.000000 0.000109 0.000017 -0.000011 7 H 0.000000 0.000000 0.000000 0.000081 0.000016 0.000001 8 O 0.000602 0.000000 0.000000 -0.000440 0.000003 -0.000007 9 H 0.000028 0.000000 0.000000 -0.000016 0.000001 0.000000 10 C -0.004307 0.000062 -0.000128 0.327249 -0.043501 -0.028421 11 H 0.000065 0.000000 0.000002 -0.031284 -0.001565 -0.005470 12 H 0.005759 0.000009 0.000001 -0.033317 0.005625 -0.002028 13 C 0.371191 -0.033058 -0.048074 0.377896 -0.041925 -0.041595 14 C -0.038622 0.377073 0.375005 -0.036990 -0.002146 -0.009371 15 N -0.005080 -0.043006 -0.046030 -0.008771 0.000182 0.018535 16 H -0.000034 -0.004573 -0.002359 0.000220 -0.000026 -0.000455 17 H 0.005289 0.006832 -0.005880 -0.000095 0.000036 -0.000451 18 H -0.036137 -0.002317 0.000068 -0.033488 -0.005516 0.005281 19 H 0.619723 0.005804 -0.003797 -0.045200 0.005876 -0.003446 20 H 0.005804 0.603761 -0.046009 -0.007453 0.004748 -0.000633 21 H -0.003797 -0.046009 0.646922 0.005171 -0.000022 0.000532 22 C -0.045200 -0.007453 0.005171 5.028259 0.371113 0.368802 23 H 0.005876 0.004748 -0.000022 0.371113 0.617191 -0.035241 24 H -0.003446 -0.000633 0.000532 0.368802 -0.035241 0.570641 Mulliken atomic charges: 1 1 N -0.712041 2 C -0.050898 3 C 0.612798 4 O -0.465008 5 H 0.161672 6 H 0.294402 7 H 0.308815 8 O -0.577083 9 H 0.414958 10 C -0.280579 11 H 0.118686 12 H 0.141585 13 C -0.273065 14 C -0.142259 15 N -0.718528 16 H 0.297047 17 H 0.291754 18 H 0.161425 19 H 0.122678 20 H 0.138760 21 H 0.124600 22 C -0.256109 23 H 0.126429 24 H 0.159961 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.108823 2 C 0.110774 3 C 0.612798 4 O -0.465008 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.162125 9 H 0.000000 10 C -0.020308 11 H 0.000000 12 H 0.000000 13 C 0.011038 14 C 0.121100 15 N -0.129727 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.030281 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.466346 2 C 0.276746 3 C 0.984910 4 O -0.677438 5 H -0.034413 6 H 0.128233 7 H 0.150189 8 O -0.653947 9 H 0.285827 10 C 0.084067 11 H -0.080531 12 H -0.034534 13 C 0.056242 14 C 0.406062 15 N -0.438172 16 H 0.105433 17 H 0.113272 18 H -0.009821 19 H -0.051058 20 H -0.051067 21 H -0.123400 22 C 0.090479 23 H -0.050988 24 H -0.009746 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.187924 2 C 0.242332 3 C 0.984910 4 O -0.677438 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.368119 9 H 0.000000 10 C -0.030997 11 H 0.000000 12 H 0.000000 13 C -0.004637 14 C 0.231595 15 N -0.219466 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.029745 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.3253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6833 Y= -0.1908 Z= 2.1029 Tot= 2.7004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6637 YY= -59.3863 ZZ= -60.2507 XY= -6.4593 XZ= 3.2945 YZ= 5.3179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1032 YY= 0.3806 ZZ= -0.4838 XY= -6.4593 XZ= 3.2945 YZ= 5.3179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.9245 YYY= 5.3544 ZZZ= 7.3989 XYY= 23.2983 XXY= 16.6548 XXZ= 19.0134 XZZ= -1.9611 YZZ= 1.6793 YYZ= 13.0997 XYZ= 6.2027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1759.6080 YYYY= -460.9614 ZZZZ= -200.9014 XXXY= -29.9481 XXXZ= 18.8496 YYYX= -7.5926 YYYZ= 34.0881 ZZZX= -2.1556 ZZZY= 8.9733 XXYY= -388.4866 XXZZ= -326.5732 YYZZ= -110.5837 XXYZ= 13.9898 YYXZ= 25.4059 ZZXY= 1.9525 N-N= 5.637595858433D+02 E-N=-2.286392534865D+03 KE= 4.924191544654D+02 Exact polarizability: 89.714 -3.137 81.271 2.605 -0.071 75.315 Approx polarizability: 104.557 -1.809 113.739 5.080 -4.945 120.268 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000044765 -0.000572286 0.000030169 2 6 -0.000089737 0.000220165 -0.000089819 3 6 -0.000003580 0.002224364 0.000061789 4 8 -0.000049156 -0.001663878 0.000145949 5 1 0.000018610 0.000020152 -0.000008617 6 1 -0.000145679 -0.000098642 0.000035800 7 1 0.000052752 0.000349515 -0.000007620 8 8 -0.000068074 -0.000833750 -0.000281088 9 1 0.000058897 0.000338672 0.000158690 10 6 0.000120599 0.000145832 -0.000040096 11 1 0.000097466 -0.000387435 -0.000046491 12 1 -0.000003041 0.000093624 0.000000061 13 6 0.000013585 0.000134907 0.000021965 14 6 0.000239367 0.000835646 -0.000213055 15 7 -0.000123618 -0.001168637 0.000208648 16 1 -0.000021247 0.000467783 0.000090751 17 1 -0.000108759 0.000374267 -0.000057037 18 1 -0.000093518 -0.000124049 0.000078188 19 1 0.000036779 0.000016148 -0.000086938 20 1 -0.000020692 0.000042979 -0.000006980 21 1 0.000090498 -0.000544492 -0.000032495 22 6 0.000056007 0.000181504 0.000024593 23 1 0.000051666 0.000021603 -0.000068044 24 1 -0.000153887 -0.000073994 0.000081675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224364 RMS 0.000416363 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. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.7595858433 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 The nuclear repulsion energy is now 563.7595858433 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) = -497.012200868 A.U. after 9 cycles Convg = 0.6518D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 178 NOA= 40 NOB= 40 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 82.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19823 -19.13716 -14.31920 -14.31184 -10.31660 Alpha occ. eigenvalues -- -10.22451 -10.20324 -10.18628 -10.17498 -10.17372 Alpha occ. eigenvalues -- -1.10458 -1.01286 -0.89183 -0.87711 -0.78527 Alpha occ. eigenvalues -- -0.72982 -0.68449 -0.62562 -0.59368 -0.57098 Alpha occ. eigenvalues -- -0.50419 -0.49051 -0.47821 -0.46930 -0.45906 Alpha occ. eigenvalues -- -0.44958 -0.42788 -0.42209 -0.41165 -0.39026 Alpha occ. eigenvalues -- -0.38401 -0.37691 -0.34800 -0.33326 -0.32883 Alpha occ. eigenvalues -- -0.32397 -0.31280 -0.27334 -0.23744 -0.23191 Alpha virt. eigenvalues -- 0.00964 0.06301 0.07935 0.09424 0.11426 Alpha virt. eigenvalues -- 0.12174 0.13541 0.14101 0.15873 0.16860 Alpha virt. eigenvalues -- 0.17753 0.18143 0.18974 0.19964 0.20521 Alpha virt. eigenvalues -- 0.21274 0.23246 0.24722 0.25652 0.26671 Alpha virt. eigenvalues -- 0.28264 0.29021 0.33519 0.37496 0.49406 Alpha virt. eigenvalues -- 0.52067 0.52959 0.54228 0.56716 0.57803 Alpha virt. eigenvalues -- 0.60456 0.61740 0.64228 0.65210 0.66967 Alpha virt. eigenvalues -- 0.67260 0.69221 0.71086 0.73273 0.74413 Alpha virt. eigenvalues -- 0.76064 0.77169 0.78764 0.79399 0.81145 Alpha virt. eigenvalues -- 0.82190 0.83549 0.86853 0.87550 0.88252 Alpha virt. eigenvalues -- 0.90561 0.91106 0.91145 0.91259 0.92335 Alpha virt. eigenvalues -- 0.93240 0.95062 0.95454 0.96783 0.97217 Alpha virt. eigenvalues -- 0.99229 1.00005 1.00154 1.03083 1.05708 Alpha virt. eigenvalues -- 1.09213 1.11904 1.15279 1.17815 1.22102 Alpha virt. eigenvalues -- 1.29902 1.34941 1.38070 1.39973 1.43971 Alpha virt. eigenvalues -- 1.47739 1.50041 1.51115 1.57886 1.60914 Alpha virt. eigenvalues -- 1.65755 1.67696 1.70289 1.70470 1.74213 Alpha virt. eigenvalues -- 1.76629 1.78327 1.79762 1.80842 1.84473 Alpha virt. eigenvalues -- 1.86051 1.88084 1.90708 1.92374 1.93905 Alpha virt. eigenvalues -- 1.96721 1.98061 2.00969 2.02798 2.06518 Alpha virt. eigenvalues -- 2.08193 2.10624 2.11633 2.19175 2.21561 Alpha virt. eigenvalues -- 2.24421 2.26106 2.31955 2.33577 2.36117 Alpha virt. eigenvalues -- 2.38042 2.39436 2.42154 2.44812 2.47606 Alpha virt. eigenvalues -- 2.50347 2.53428 2.58878 2.63366 2.66982 Alpha virt. eigenvalues -- 2.68258 2.73518 2.74387 2.79916 2.84093 Alpha virt. eigenvalues -- 2.86228 2.99112 3.08966 3.78431 3.79131 Alpha virt. eigenvalues -- 3.83951 4.10541 4.20071 4.26443 4.36806 Alpha virt. eigenvalues -- 4.48941 4.58962 4.64075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.924772 0.301490 -0.034958 0.001002 -0.037229 0.309021 2 C 0.301490 5.046990 0.328828 -0.063596 0.377205 -0.037816 3 C -0.034958 0.328828 4.364935 0.559051 -0.042641 0.005952 4 O 0.001002 -0.063596 0.559051 8.037070 0.002621 -0.000116 5 H -0.037229 0.377205 -0.042641 0.002621 0.566009 -0.004903 6 H 0.309021 -0.037816 0.005952 -0.000116 -0.004903 0.451938 7 H 0.305623 -0.037775 -0.011091 0.000058 0.006237 -0.030123 8 O -0.000530 -0.100159 0.255179 -0.088773 0.003526 0.000046 9 H -0.000495 0.010790 -0.006130 0.012820 -0.000307 0.000033 10 C -0.058567 0.337388 -0.032006 0.000365 -0.046743 -0.003329 11 H -0.002521 -0.038056 0.004529 -0.000087 -0.003948 0.007028 12 H 0.000199 -0.036911 -0.010484 0.000014 0.005652 -0.000297 13 C -0.000039 -0.004361 0.002216 -0.004911 -0.000365 0.000003 14 C 0.000000 0.000028 -0.000029 0.000054 -0.000001 0.000000 15 N 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000012 0.001531 0.004701 0.009447 0.000220 -0.000002 19 H -0.000005 -0.000697 0.000321 -0.000049 0.000050 0.000000 20 H 0.000000 -0.000004 0.000003 0.000001 -0.000001 0.000000 21 H 0.000000 -0.000005 0.000003 -0.000002 0.000000 0.000000 22 C 0.004676 -0.030311 0.000724 0.000897 -0.001733 0.000106 23 H 0.000078 -0.006256 -0.000614 0.000061 0.005524 0.000016 24 H -0.000119 0.003529 -0.000060 0.000000 -0.000021 -0.000010 7 8 9 10 11 12 1 N 0.305623 -0.000530 -0.000495 -0.058567 -0.002521 0.000199 2 C -0.037775 -0.100159 0.010790 0.337388 -0.038056 -0.036911 3 C -0.011091 0.255179 -0.006130 -0.032006 0.004529 -0.010484 4 O 0.000058 -0.088773 0.012820 0.000365 -0.000087 0.000014 5 H 0.006237 0.003526 -0.000307 -0.046743 -0.003948 0.005652 6 H -0.030123 0.000046 0.000033 -0.003329 0.007028 -0.000297 7 H 0.452740 0.008947 -0.000274 -0.003096 -0.000100 0.005048 8 O 0.008947 8.281224 0.213990 0.000361 -0.000018 0.005367 9 H -0.000274 0.213990 0.363303 -0.000403 0.000020 -0.000195 10 C -0.003096 0.000361 -0.000403 5.152560 0.359425 0.356952 11 H -0.000100 -0.000018 0.000020 0.359425 0.612972 -0.035531 12 H 0.005048 0.005367 -0.000195 0.356952 -0.035531 0.608078 13 C -0.000005 0.000717 0.000048 -0.032672 0.004335 -0.007009 14 C 0.000000 0.000009 -0.000001 0.003500 -0.000129 0.000100 15 N 0.000000 0.000000 0.000000 -0.000033 0.000005 0.000018 16 H 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000014 0.000000 -0.000003 18 H 0.000001 -0.001236 0.000003 -0.002451 -0.000085 -0.000149 19 H 0.000000 0.000603 0.000030 -0.004467 0.000057 0.006002 20 H 0.000000 0.000000 0.000000 0.000062 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 -0.000133 0.000002 0.000001 22 C 0.000084 -0.000420 -0.000016 0.326847 -0.030432 -0.033822 23 H 0.000016 0.000004 0.000001 -0.042779 -0.001602 0.005608 24 H 0.000001 -0.000007 0.000000 -0.028285 -0.005393 -0.001991 13 14 15 16 17 18 1 N -0.000039 0.000000 0.000000 0.000000 0.000000 0.000012 2 C -0.004361 0.000028 -0.000004 0.000000 0.000001 0.001531 3 C 0.002216 -0.000029 -0.000001 0.000000 0.000000 0.004701 4 O -0.004911 0.000054 0.000000 0.000000 0.000000 0.009447 5 H -0.000365 -0.000001 0.000000 0.000000 0.000000 0.000220 6 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000002 7 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000001 8 O 0.000717 0.000009 0.000000 0.000000 0.000000 -0.001236 9 H 0.000048 -0.000001 0.000000 0.000000 0.000000 0.000003 10 C -0.032672 0.003500 -0.000033 0.000005 -0.000014 -0.002451 11 H 0.004335 -0.000129 0.000005 0.000000 0.000000 -0.000085 12 H -0.007009 0.000100 0.000018 0.000000 -0.000003 -0.000149 13 C 5.063810 0.366018 -0.059544 0.006242 -0.003322 0.360290 14 C 0.366018 4.895196 0.313879 -0.032317 -0.038039 -0.028355 15 N -0.059544 0.313879 6.925845 0.309301 0.304218 0.003614 16 H 0.006242 -0.032317 0.309301 0.458810 -0.033497 -0.000214 17 H -0.003322 -0.038039 0.304218 -0.033497 0.480463 -0.000184 18 H 0.360290 -0.028355 0.003614 -0.000214 -0.000184 0.567038 19 H 0.367776 -0.039399 -0.005231 -0.000039 0.005465 -0.037429 20 H -0.032316 0.379329 -0.042048 -0.004540 0.006859 -0.002354 21 H -0.049225 0.371219 -0.046970 -0.002384 -0.006205 0.000137 22 C 0.377882 -0.037231 -0.008503 0.000214 -0.000091 -0.032936 23 H -0.041791 -0.002152 0.000173 -0.000026 0.000035 -0.005463 24 H -0.041998 -0.009226 0.017903 -0.000424 -0.000459 0.005249 19 20 21 22 23 24 1 N -0.000005 0.000000 0.000000 0.004676 0.000078 -0.000119 2 C -0.000697 -0.000004 -0.000005 -0.030311 -0.006256 0.003529 3 C 0.000321 0.000003 0.000003 0.000724 -0.000614 -0.000060 4 O -0.000049 0.000001 -0.000002 0.000897 0.000061 0.000000 5 H 0.000050 -0.000001 0.000000 -0.001733 0.005524 -0.000021 6 H 0.000000 0.000000 0.000000 0.000106 0.000016 -0.000010 7 H 0.000000 0.000000 0.000000 0.000084 0.000016 0.000001 8 O 0.000603 0.000000 0.000000 -0.000420 0.000004 -0.000007 9 H 0.000030 0.000000 0.000000 -0.000016 0.000001 0.000000 10 C -0.004467 0.000062 -0.000133 0.326847 -0.042779 -0.028285 11 H 0.000057 0.000000 0.000002 -0.030432 -0.001602 -0.005393 12 H 0.006002 0.000009 0.000001 -0.033822 0.005608 -0.001991 13 C 0.367776 -0.032316 -0.049225 0.377882 -0.041791 -0.041998 14 C -0.039399 0.379329 0.371219 -0.037231 -0.002152 -0.009226 15 N -0.005231 -0.042048 -0.046970 -0.008503 0.000173 0.017903 16 H -0.000039 -0.004540 -0.002384 0.000214 -0.000026 -0.000424 17 H 0.005465 0.006859 -0.006205 -0.000091 0.000035 -0.000459 18 H -0.037429 -0.002354 0.000137 -0.032936 -0.005463 0.005249 19 H 0.634968 0.005813 -0.003841 -0.045187 0.005883 -0.003447 20 H 0.005813 0.590256 -0.046141 -0.007076 0.004555 -0.000633 21 H -0.003841 -0.046141 0.663782 0.005219 -0.000016 0.000532 22 C -0.045187 -0.007076 0.005219 5.024327 0.373981 0.370570 23 H 0.005883 0.004555 -0.000016 0.373981 0.602419 -0.033864 24 H -0.003447 -0.000633 0.000532 0.370570 -0.033864 0.563822 Mulliken atomic charges: 1 1 N -0.712411 2 C -0.051830 3 C 0.611572 4 O -0.465927 5 H 0.170846 6 H 0.302453 7 H 0.303709 8 O -0.578829 9 H 0.406783 10 C -0.282486 11 H 0.129528 12 H 0.133344 13 C -0.271777 14 C -0.142453 15 N -0.712622 16 H 0.298871 17 H 0.284771 18 H 0.158613 19 H 0.112823 20 H 0.148226 21 H 0.114025 22 C -0.257769 23 H 0.136208 24 H 0.164333 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.106249 2 C 0.119016 3 C 0.611572 4 O -0.465927 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.172046 9 H 0.000000 10 C -0.019614 11 H 0.000000 12 H 0.000000 13 C -0.000342 14 C 0.119798 15 N -0.128980 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.042772 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.467294 2 C 0.274666 3 C 0.983594 4 O -0.677940 5 H -0.027670 6 H 0.137735 7 H 0.144916 8 O -0.651350 9 H 0.274673 10 C 0.084440 11 H -0.071679 12 H -0.040386 13 C 0.060715 14 C 0.406368 15 N -0.432307 16 H 0.107490 17 H 0.105847 18 H -0.012612 19 H -0.058785 20 H -0.043827 21 H -0.132857 22 C 0.085986 23 H -0.043006 24 H -0.006720 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.184643 2 C 0.246996 3 C 0.983594 4 O -0.677940 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.376677 9 H 0.000000 10 C -0.027625 11 H 0.000000 12 H 0.000000 13 C -0.010681 14 C 0.229685 15 N -0.218970 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.036260 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.2621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6810 Y= -0.5810 Z= 1.7412 Tot= 2.4890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6727 YY= -59.2673 ZZ= -60.2756 XY= -6.4955 XZ= 3.3496 YZ= 5.3575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0658 YY= 0.4712 ZZ= -0.5371 XY= -6.4955 XZ= 3.3496 YZ= 5.3575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.9277 YYY= 3.0989 ZZZ= 6.1887 XYY= 23.6852 XXY= 14.5734 XXZ= 17.0614 XZZ= -2.0552 YZZ= 1.2846 YYZ= 12.4754 XYZ= 6.2326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1758.2856 YYYY= -459.4022 ZZZZ= -200.8685 XXXY= -28.7309 XXXZ= 20.9559 YYYX= -8.8531 YYYZ= 34.1344 ZZZX= -1.8067 ZZZY= 9.0441 XXYY= -388.5941 XXZZ= -327.1103 YYZZ= -110.7586 XXYZ= 13.9481 YYXZ= 24.7314 ZZXY= 1.6739 N-N= 5.637595858433D+02 E-N=-2.286405590384D+03 KE= 4.924231266806D+02 Exact polarizability: 89.681 -3.064 81.302 2.607 -0.028 75.370 Approx polarizability: 104.522 -1.730 113.767 5.066 -4.864 120.315 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000078876 -0.000150552 0.000416668 2 6 0.000057462 0.000096244 -0.000342492 3 6 -0.000422705 0.000233620 -0.002698467 4 8 0.000114717 -0.000652025 0.001403604 5 1 0.000052431 -0.000010179 0.000186470 6 1 0.000136988 0.000096208 -0.000352943 7 1 -0.000139053 -0.000036580 -0.000007227 8 8 0.000308135 0.000411183 0.002052248 9 1 -0.000009190 -0.000036988 -0.000590749 10 6 -0.000013974 -0.000040433 -0.000230582 11 1 -0.000017941 0.000029788 -0.000083195 12 1 0.000034380 0.000064222 0.000274946 13 6 0.000011835 -0.000032566 -0.000278243 14 6 0.000236236 0.000073859 -0.000548328 15 7 -0.000207385 -0.000178831 0.000422489 16 1 0.000064978 -0.000084886 -0.000251162 17 1 -0.000026098 0.000241620 0.000040120 18 1 -0.000070313 -0.000041841 -0.000028677 19 1 0.000052043 0.000038921 0.000342113 20 1 0.000020843 0.000070273 0.000311620 21 1 -0.000057741 -0.000040495 -0.000014875 22 6 -0.000006967 -0.000005852 -0.000269032 23 1 -0.000015369 0.000007585 0.000314021 24 1 -0.000024435 -0.000052295 -0.000068327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698467 RMS 0.000481345 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. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.7595858433 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 The nuclear repulsion energy is now 563.7595858433 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) = -497.015328121 A.U. after 9 cycles Convg = 0.6582D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 178 NOA= 40 NOB= 40 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 82.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19533 -19.13812 -14.31924 -14.30994 -10.31714 Alpha occ. eigenvalues -- -10.22616 -10.20456 -10.18554 -10.17531 -10.17463 Alpha occ. eigenvalues -- -1.10306 -1.01276 -0.89210 -0.87589 -0.78552 Alpha occ. eigenvalues -- -0.72987 -0.68443 -0.62542 -0.59301 -0.57140 Alpha occ. eigenvalues -- -0.50378 -0.49003 -0.47888 -0.46880 -0.45881 Alpha occ. eigenvalues -- -0.44946 -0.42761 -0.42167 -0.41122 -0.39052 Alpha occ. eigenvalues -- -0.38415 -0.37791 -0.34846 -0.33342 -0.32886 Alpha occ. eigenvalues -- -0.32444 -0.31266 -0.27437 -0.23796 -0.23077 Alpha virt. eigenvalues -- 0.00910 0.06704 0.08178 0.09552 0.11229 Alpha virt. eigenvalues -- 0.12416 0.13508 0.14193 0.15752 0.16872 Alpha virt. eigenvalues -- 0.17808 0.18131 0.18747 0.19949 0.20469 Alpha virt. eigenvalues -- 0.21242 0.23208 0.24648 0.25644 0.26620 Alpha virt. eigenvalues -- 0.28202 0.29002 0.33462 0.37377 0.49418 Alpha virt. eigenvalues -- 0.52009 0.52869 0.54160 0.56693 0.57800 Alpha virt. eigenvalues -- 0.60389 0.61706 0.64158 0.65131 0.67004 Alpha virt. eigenvalues -- 0.67218 0.69159 0.71022 0.73413 0.74457 Alpha virt. eigenvalues -- 0.76135 0.77331 0.78627 0.79595 0.81100 Alpha virt. eigenvalues -- 0.82080 0.83475 0.86784 0.87379 0.88229 Alpha virt. eigenvalues -- 0.90643 0.91103 0.91266 0.91414 0.92317 Alpha virt. eigenvalues -- 0.93337 0.95261 0.95375 0.96630 0.97341 Alpha virt. eigenvalues -- 0.99301 0.99932 1.00324 1.03140 1.05760 Alpha virt. eigenvalues -- 1.09095 1.11934 1.15163 1.17776 1.22148 Alpha virt. eigenvalues -- 1.29911 1.35016 1.38156 1.39928 1.43980 Alpha virt. eigenvalues -- 1.47786 1.50043 1.51124 1.57832 1.60858 Alpha virt. eigenvalues -- 1.65718 1.67763 1.70305 1.70445 1.74385 Alpha virt. eigenvalues -- 1.76618 1.78278 1.79682 1.80869 1.84418 Alpha virt. eigenvalues -- 1.85981 1.87982 1.90738 1.92346 1.93899 Alpha virt. eigenvalues -- 1.96659 1.98029 2.00922 2.02751 2.06505 Alpha virt. eigenvalues -- 2.08140 2.10617 2.11593 2.19176 2.21544 Alpha virt. eigenvalues -- 2.24414 2.26134 2.31978 2.33555 2.36083 Alpha virt. eigenvalues -- 2.38033 2.39438 2.42197 2.44767 2.47731 Alpha virt. eigenvalues -- 2.50430 2.53425 2.58849 2.63337 2.67002 Alpha virt. eigenvalues -- 2.68178 2.73475 2.74374 2.79914 2.84119 Alpha virt. eigenvalues -- 2.86275 2.98871 3.08949 3.78426 3.79295 Alpha virt. eigenvalues -- 3.84221 4.10458 4.19980 4.26426 4.36696 Alpha virt. eigenvalues -- 4.48920 4.58924 4.63956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.927342 0.302480 -0.035265 0.001006 -0.038704 0.307778 2 C 0.302480 5.047458 0.329135 -0.064238 0.373218 -0.037963 3 C -0.035265 0.329135 4.358761 0.556787 -0.043483 0.006019 4 O 0.001006 -0.064238 0.556787 8.051378 0.002836 -0.000118 5 H -0.038704 0.373218 -0.043483 0.002836 0.590140 -0.004975 6 H 0.307778 -0.037963 0.006019 -0.000118 -0.004975 0.456308 7 H 0.308911 -0.037014 -0.010690 0.000063 0.006233 -0.029616 8 O -0.000550 -0.100477 0.263552 -0.088825 0.003655 0.000054 9 H -0.000472 0.010596 -0.006227 0.011948 -0.000312 0.000032 10 C -0.058568 0.338133 -0.032315 0.000335 -0.047902 -0.003552 11 H -0.002705 -0.038351 0.004548 -0.000089 -0.003933 0.007074 12 H 0.000156 -0.036246 -0.010126 0.000016 0.005663 -0.000295 13 C -0.000041 -0.004382 0.002293 -0.004953 -0.000364 0.000003 14 C 0.000000 0.000032 -0.000035 0.000055 -0.000001 0.000000 15 N 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000013 0.001558 0.004499 0.009614 0.000223 -0.000002 19 H -0.000005 -0.000697 0.000330 -0.000051 0.000051 0.000000 20 H 0.000000 -0.000004 0.000003 0.000001 -0.000001 0.000000 21 H 0.000000 -0.000005 0.000003 -0.000002 0.000000 0.000000 22 C 0.004700 -0.030066 0.000680 0.000906 -0.001986 0.000102 23 H 0.000075 -0.006743 -0.000622 0.000063 0.005928 0.000017 24 H -0.000116 0.003525 -0.000062 0.000000 -0.000028 -0.000010 7 8 9 10 11 12 1 N 0.308911 -0.000550 -0.000472 -0.058568 -0.002705 0.000156 2 C -0.037014 -0.100477 0.010596 0.338133 -0.038351 -0.036246 3 C -0.010690 0.263552 -0.006227 -0.032315 0.004548 -0.010126 4 O 0.000063 -0.088825 0.011948 0.000335 -0.000089 0.000016 5 H 0.006233 0.003655 -0.000312 -0.047902 -0.003933 0.005663 6 H -0.029616 0.000054 0.000032 -0.003552 0.007074 -0.000295 7 H 0.436830 0.008814 -0.000269 -0.002738 -0.000117 0.004715 8 O 0.008814 8.262565 0.216395 0.000386 -0.000013 0.005270 9 H -0.000269 0.216395 0.356456 -0.000385 0.000019 -0.000187 10 C -0.002738 0.000386 -0.000385 5.147910 0.358516 0.362087 11 H -0.000117 -0.000013 0.000019 0.358516 0.615744 -0.033956 12 H 0.004715 0.005270 -0.000187 0.362087 -0.033956 0.583853 13 C -0.000004 0.000736 0.000049 -0.032871 0.004327 -0.006593 14 C 0.000000 0.000009 -0.000001 0.003482 -0.000133 0.000104 15 N 0.000000 0.000000 0.000000 -0.000027 0.000005 0.000018 16 H 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000013 0.000000 -0.000003 18 H 0.000002 -0.001259 0.000001 -0.002445 -0.000088 -0.000155 19 H 0.000000 0.000593 0.000027 -0.004112 0.000064 0.005638 20 H 0.000000 0.000000 0.000000 0.000061 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 -0.000129 0.000002 0.000001 22 C 0.000074 -0.000434 -0.000016 0.327803 -0.031179 -0.033162 23 H 0.000016 0.000004 0.000001 -0.043756 -0.001550 0.005610 24 H 0.000001 -0.000007 0.000000 -0.027674 -0.005371 -0.002018 13 14 15 16 17 18 1 N -0.000041 0.000000 0.000000 0.000000 0.000000 0.000013 2 C -0.004382 0.000032 -0.000004 0.000000 0.000001 0.001558 3 C 0.002293 -0.000035 -0.000001 0.000000 0.000000 0.004499 4 O -0.004953 0.000055 0.000000 0.000000 0.000000 0.009614 5 H -0.000364 -0.000001 0.000000 0.000000 0.000000 0.000223 6 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000002 7 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000002 8 O 0.000736 0.000009 0.000000 0.000000 0.000000 -0.001259 9 H 0.000049 -0.000001 0.000000 0.000000 0.000000 0.000001 10 C -0.032871 0.003482 -0.000027 0.000005 -0.000013 -0.002445 11 H 0.004327 -0.000133 0.000005 0.000000 0.000000 -0.000088 12 H -0.006593 0.000104 0.000018 0.000000 -0.000003 -0.000155 13 C 5.063526 0.365117 -0.060061 0.006301 -0.003225 0.358502 14 C 0.365117 4.894321 0.315721 -0.032494 -0.037151 -0.028803 15 N -0.060061 0.315721 6.922144 0.307964 0.308585 0.003653 16 H 0.006301 -0.032494 0.307964 0.463194 -0.032857 -0.000220 17 H -0.003225 -0.037151 0.308585 -0.032857 0.462015 -0.000167 18 H 0.358502 -0.028803 0.003653 -0.000220 -0.000167 0.575699 19 H 0.372845 -0.038137 -0.004966 -0.000031 0.005103 -0.036507 20 H -0.033243 0.374968 -0.043435 -0.004620 0.006844 -0.002348 21 H -0.049006 0.371394 -0.046164 -0.002484 -0.005923 0.000232 22 C 0.377698 -0.037149 -0.008497 0.000220 -0.000101 -0.033939 23 H -0.042942 -0.002264 0.000176 -0.000027 0.000034 -0.005653 24 H -0.041076 -0.009256 0.018171 -0.000441 -0.000419 0.005295 19 20 21 22 23 24 1 N -0.000005 0.000000 0.000000 0.004700 0.000075 -0.000116 2 C -0.000697 -0.000004 -0.000005 -0.030066 -0.006743 0.003525 3 C 0.000330 0.000003 0.000003 0.000680 -0.000622 -0.000062 4 O -0.000051 0.000001 -0.000002 0.000906 0.000063 0.000000 5 H 0.000051 -0.000001 0.000000 -0.001986 0.005928 -0.000028 6 H 0.000000 0.000000 0.000000 0.000102 0.000017 -0.000010 7 H 0.000000 0.000000 0.000000 0.000074 0.000016 0.000001 8 O 0.000593 0.000000 0.000000 -0.000434 0.000004 -0.000007 9 H 0.000027 0.000000 0.000000 -0.000016 0.000001 0.000000 10 C -0.004112 0.000061 -0.000129 0.327803 -0.043756 -0.027674 11 H 0.000064 0.000000 0.000002 -0.031179 -0.001550 -0.005371 12 H 0.005638 0.000009 0.000001 -0.033162 0.005610 -0.002018 13 C 0.372845 -0.033243 -0.049006 0.377698 -0.042942 -0.041076 14 C -0.038137 0.374968 0.371394 -0.037149 -0.002264 -0.009256 15 N -0.004966 -0.043435 -0.046164 -0.008497 0.000176 0.018171 16 H -0.000031 -0.004620 -0.002484 0.000220 -0.000027 -0.000441 17 H 0.005103 0.006844 -0.005923 -0.000101 0.000034 -0.000419 18 H -0.036507 -0.002348 0.000232 -0.033939 -0.005653 0.005295 19 H 0.610311 0.005837 -0.003865 -0.044100 0.005895 -0.003431 20 H 0.005837 0.616647 -0.048120 -0.007522 0.004877 -0.000636 21 H -0.003865 -0.048120 0.662185 0.005250 -0.000026 0.000538 22 C -0.044100 -0.007522 0.005250 5.027549 0.368905 0.371030 23 H 0.005895 0.004877 -0.000026 0.368905 0.627992 -0.035137 24 H -0.003431 -0.000636 0.000538 0.371030 -0.035137 0.558472 Mulliken atomic charges: 1 1 N -0.716035 2 C -0.049945 3 C 0.612214 4 O -0.476732 5 H 0.153743 6 H 0.299145 7 H 0.314790 8 O -0.570467 9 H 0.412343 10 C -0.282230 11 H 0.127186 12 H 0.149602 13 C -0.272634 14 C -0.139778 15 N -0.713282 16 H 0.295491 17 H 0.297278 18 H 0.152294 19 H 0.129209 20 H 0.130683 21 H 0.116116 22 C -0.256768 23 H 0.119128 24 H 0.168651 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.102100 2 C 0.103797 3 C 0.612214 4 O -0.476732 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.158125 9 H 0.000000 10 C -0.005442 11 H 0.000000 12 H 0.000000 13 C 0.008869 14 C 0.107020 15 N -0.120513 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.031012 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.472840 2 C 0.278389 3 C 0.988732 4 O -0.692528 5 H -0.040467 6 H 0.134711 7 H 0.156314 8 O -0.647020 9 H 0.282721 10 C 0.079788 11 H -0.072645 12 H -0.028350 13 C 0.056118 14 C 0.412734 15 N -0.436873 16 H 0.104577 17 H 0.119841 18 H -0.016148 19 H -0.046488 20 H -0.058212 21 H -0.133171 22 C 0.090790 23 H -0.056117 24 H -0.003856 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.181814 2 C 0.237922 3 C 0.988732 4 O -0.692528 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.364300 9 H 0.000000 10 C -0.021207 11 H 0.000000 12 H 0.000000 13 C -0.006518 14 C 0.221352 15 N -0.212456 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.030817 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.2059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6559 Y= -0.5815 Z= 2.4649 Tot= 3.0259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5321 YY= -59.3169 ZZ= -60.2910 XY= -6.4412 XZ= 3.1806 YZ= 5.3363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1812 YY= 0.3965 ZZ= -0.5776 XY= -6.4412 XZ= 3.1806 YZ= 5.3363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.5658 YYY= 3.1344 ZZZ= 8.4999 XYY= 23.6339 XXY= 14.5429 XXZ= 21.0412 XZZ= -1.9622 YZZ= 1.3811 YYZ= 13.6416 XYZ= 6.2143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1756.6023 YYYY= -459.7913 ZZZZ= -201.1528 XXXY= -28.0475 XXXZ= 15.6014 YYYX= -8.4172 YYYZ= 34.3063 ZZZX= -2.5465 ZZZY= 8.8956 XXYY= -388.4501 XXZZ= -326.2443 YYZZ= -110.7632 XXYZ= 14.0261 YYXZ= 25.5246 ZZXY= 1.8459 N-N= 5.637595858433D+02 E-N=-2.286412053108D+03 KE= 4.924194987007D+02 Exact polarizability: 89.729 -3.077 81.254 2.617 -0.067 75.305 Approx polarizability: 104.591 -1.711 113.697 5.071 -4.908 120.211 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000055642 0.000122703 -0.000445030 2 6 -0.000004010 -0.000081982 0.000365918 3 6 0.000425898 -0.000253658 0.002720546 4 8 -0.000115697 0.000665171 -0.001432460 5 1 -0.000060618 0.000008754 -0.000217012 6 1 -0.000143855 -0.000096218 0.000341604 7 1 0.000140212 0.000033526 0.000010831 8 8 -0.000306371 -0.000425174 -0.002054888 9 1 0.000016071 0.000031586 0.000596937 10 6 -0.000010244 0.000032681 0.000203756 11 1 0.000017408 -0.000032615 0.000080694 12 1 -0.000034331 -0.000069910 -0.000253409 13 6 -0.000017119 0.000023104 0.000257952 14 6 -0.000215291 -0.000045097 0.000571963 15 7 0.000190929 0.000177620 -0.000414525 16 1 -0.000055040 0.000094551 0.000254261 17 1 0.000032217 -0.000236094 -0.000017609 18 1 0.000070787 0.000047869 0.000029008 19 1 -0.000049617 -0.000039093 -0.000321384 20 1 -0.000027062 -0.000067584 -0.000328619 21 1 0.000058387 0.000044877 0.000021355 22 6 0.000008613 0.000022641 0.000298119 23 1 0.000008268 -0.000010481 -0.000339862 24 1 0.000014822 0.000052825 0.000071855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720546 RMS 0.000485485 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 4.0394746409D-04 Isotropic polarizability= 82.11 Bohr**3. 1 2 3 1 0.897108D+02 2 -0.307112D+01 0.812797D+02 3 0.261154D+01 -0.485938D-01 0.753347D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.1448173090D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 65 D= 7.4762378815D-04 Max difference in off-diagonal hyperpolarizabilities= 8.2590046426D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.868143D+02 K= 2 block: 1 2 1 -0.323090D+01 2 0.344370D+02 0.854560D+01 K= 3 block: 1 2 3 1 -0.126793D+02 2 0.332853D+01 0.126731D+02 3 -0.266318D+01 0.103632D+02 0.169732D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.4792 -0.0005 0.0005 0.0010 4.9149 6.6149 Low frequencies --- 35.3345 40.9099 68.4889 Diagonal vibrational polarizability: 59.3977931 22.2219316 50.5054516 Diagonal vibrational hyperpolarizability: 240.1793168 -8.7533083 -73.1146441 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 -- 34.6144 40.8499 68.4623 Red. masses -- 2.7747 4.6336 4.2812 Frc consts -- 0.0020 0.0046 0.0118 IR Inten -- 1.0610 0.6981 0.3114 Raman Activ -- 0.1371 0.6206 0.3778 Depolar (P) -- 0.7450 0.7446 0.7485 Depolar (U) -- 0.8538 0.8536 0.8562 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.01 -0.12 -0.01 -0.04 -0.09 -0.03 -0.08 0.19 2 6 -0.04 0.03 0.00 -0.02 0.01 0.02 0.05 -0.01 0.04 3 6 0.01 0.02 0.06 0.04 0.01 0.00 0.04 -0.01 0.02 4 8 -0.01 0.06 0.11 -0.14 0.00 0.03 -0.15 -0.02 0.03 5 1 -0.13 0.07 0.01 -0.11 0.00 0.02 0.16 -0.03 0.03 6 1 -0.05 0.02 -0.17 -0.08 -0.05 -0.05 -0.08 -0.10 0.28 7 1 0.06 -0.04 -0.13 0.10 0.01 -0.10 -0.11 0.00 0.20 8 8 0.11 -0.04 0.05 0.31 0.01 -0.05 0.23 0.02 -0.03 9 1 0.14 -0.05 0.08 0.31 0.01 -0.06 0.16 0.02 -0.04 10 6 0.00 0.03 0.07 0.00 0.06 0.12 -0.06 0.05 -0.10 11 1 0.04 0.02 0.15 -0.01 0.04 0.19 -0.09 0.05 -0.10 12 1 0.01 0.10 0.06 0.04 0.13 0.11 -0.15 0.03 -0.09 13 6 -0.01 0.00 -0.18 -0.07 -0.01 0.16 -0.05 0.07 -0.12 14 6 -0.03 -0.08 -0.15 -0.02 0.02 -0.02 -0.10 -0.03 0.02 15 7 0.01 0.06 0.10 -0.11 -0.07 -0.25 0.04 -0.08 0.12 16 1 -0.01 -0.01 0.13 -0.07 -0.03 -0.37 0.00 -0.17 0.21 17 1 0.06 0.27 0.05 -0.25 -0.19 -0.22 0.13 -0.07 0.12 18 1 -0.04 -0.09 -0.36 -0.01 0.02 0.28 -0.13 0.13 -0.13 19 1 0.04 0.21 -0.21 -0.20 -0.08 0.18 0.02 0.04 -0.12 20 1 -0.09 -0.31 -0.11 0.13 0.14 -0.05 -0.20 -0.06 0.03 21 1 -0.03 -0.05 -0.36 -0.05 0.00 0.07 -0.16 -0.05 0.03 22 6 -0.03 -0.08 0.06 -0.02 0.02 0.13 0.01 0.12 -0.21 23 1 -0.06 -0.28 0.07 -0.01 0.04 0.13 0.12 0.22 -0.21 24 1 -0.01 -0.02 0.23 0.01 -0.01 0.11 -0.03 0.09 -0.35 4 5 6 A A A Frequencies -- 94.3878 148.9165 184.2128 Red. masses -- 6.0760 2.9667 2.4301 Frc consts -- 0.0319 0.0388 0.0486 IR Inten -- 3.6719 2.6336 6.0962 Raman Activ -- 0.8331 0.3176 0.6430 Depolar (P) -- 0.7390 0.5545 0.6798 Depolar (U) -- 0.8499 0.7134 0.8094 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.07 -0.04 0.04 0.04 0.05 -0.07 0.06 0.06 2 6 -0.04 0.04 0.00 0.05 0.02 -0.01 -0.07 0.04 0.02 3 6 0.14 0.03 -0.02 0.06 0.03 -0.01 0.00 0.05 0.01 4 8 0.43 0.04 -0.06 0.08 0.03 -0.01 0.07 0.04 -0.01 5 1 -0.08 0.03 0.00 0.11 0.03 -0.02 -0.03 0.05 0.02 6 1 -0.15 -0.06 -0.08 0.07 0.04 0.06 -0.04 0.06 0.05 7 1 -0.06 -0.12 -0.04 -0.01 0.05 0.06 -0.11 0.06 0.07 8 8 0.00 0.01 0.01 0.06 0.02 -0.01 0.09 0.07 -0.01 9 1 0.18 0.00 0.00 0.08 0.02 -0.01 0.21 0.07 -0.05 10 6 -0.07 0.13 0.05 0.03 -0.03 -0.09 -0.05 -0.07 -0.04 11 1 -0.09 0.11 0.15 0.08 -0.01 -0.14 0.05 -0.05 -0.08 12 1 -0.07 0.22 0.04 0.01 -0.09 -0.08 -0.08 -0.11 -0.03 13 6 -0.14 0.07 0.00 -0.09 -0.15 0.10 0.03 -0.12 -0.08 14 6 -0.17 -0.08 0.04 -0.05 -0.08 -0.03 0.02 0.06 0.08 15 7 -0.04 -0.22 0.01 -0.20 0.14 0.09 -0.01 0.00 -0.05 16 1 -0.06 -0.34 0.02 -0.15 0.12 -0.07 -0.07 0.32 0.20 17 1 -0.06 -0.27 0.02 -0.33 0.40 0.02 0.26 -0.32 0.04 18 1 -0.20 0.11 -0.03 -0.04 -0.07 0.29 0.06 -0.19 -0.17 19 1 -0.12 0.10 -0.01 -0.21 -0.32 0.13 0.16 -0.07 -0.09 20 1 -0.17 -0.05 0.03 0.01 -0.26 -0.01 -0.09 0.30 0.05 21 1 -0.30 -0.12 0.09 0.04 -0.02 -0.25 0.14 0.05 0.32 22 6 -0.06 0.10 0.01 0.01 -0.06 -0.07 -0.08 -0.17 -0.02 23 1 -0.02 0.10 0.01 0.04 0.09 -0.08 -0.14 -0.26 -0.02 24 1 -0.04 0.08 -0.01 0.06 -0.16 -0.18 -0.06 -0.14 0.09 7 8 9 A A A Frequencies -- 241.5682 245.3616 266.1868 Red. masses -- 2.0066 1.9771 1.5412 Frc consts -- 0.0690 0.0701 0.0643 IR Inten -- 7.1314 29.8607 19.1183 Raman Activ -- 0.4695 1.5400 1.7788 Depolar (P) -- 0.6181 0.6987 0.5788 Depolar (U) -- 0.7640 0.8226 0.7332 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.05 0.11 -0.11 -0.02 0.00 -0.04 0.08 -0.04 2 6 0.02 0.01 -0.09 -0.09 0.02 0.03 -0.08 -0.01 0.01 3 6 0.01 0.00 -0.06 -0.03 0.03 0.03 -0.04 -0.01 -0.02 4 8 0.01 0.06 0.02 0.02 0.01 -0.01 0.03 0.01 0.00 5 1 0.12 -0.03 -0.09 -0.08 0.08 0.03 -0.15 -0.05 0.01 6 1 -0.05 -0.03 0.39 -0.07 0.04 -0.22 -0.18 -0.07 0.48 7 1 -0.07 0.34 0.10 -0.18 -0.25 0.01 0.22 0.60 -0.08 8 8 0.02 -0.12 -0.04 0.04 0.10 0.01 0.01 -0.06 -0.01 9 1 0.03 -0.13 0.06 0.12 0.10 -0.07 0.10 -0.07 0.02 10 6 0.02 -0.02 -0.11 -0.06 -0.07 -0.05 -0.05 0.00 0.07 11 1 -0.01 0.00 -0.23 -0.04 -0.05 -0.19 -0.03 -0.01 0.17 12 1 0.14 -0.14 -0.09 -0.07 -0.22 -0.02 -0.11 0.10 0.06 13 6 0.01 0.06 0.01 0.06 0.00 0.06 0.02 -0.03 0.03 14 6 -0.01 0.00 0.00 0.09 -0.03 -0.02 0.04 -0.01 -0.01 15 7 0.01 -0.02 0.00 0.11 -0.02 0.03 0.06 0.00 0.01 16 1 0.06 -0.24 -0.21 0.20 -0.42 -0.33 0.06 -0.05 -0.01 17 1 -0.22 0.12 -0.05 -0.29 0.32 -0.06 0.03 0.06 0.00 18 1 -0.01 0.00 -0.11 0.10 0.00 0.11 0.05 0.01 0.13 19 1 0.04 0.18 -0.01 0.01 -0.06 0.07 -0.04 -0.14 0.04 20 1 0.03 -0.03 0.01 0.16 -0.16 -0.01 0.06 -0.04 -0.01 21 1 -0.06 -0.01 -0.03 0.02 -0.03 -0.15 0.04 -0.01 -0.05 22 6 -0.06 0.00 0.12 -0.03 0.00 -0.01 0.02 0.00 -0.07 23 1 -0.29 -0.16 0.13 -0.04 0.06 -0.01 0.17 0.13 -0.08 24 1 -0.01 0.06 0.37 -0.08 0.04 -0.04 -0.04 -0.02 -0.24 10 11 12 A A A Frequencies -- 287.9970 299.9632 313.3268 Red. masses -- 1.5500 2.3742 2.0029 Frc consts -- 0.0757 0.1259 0.1158 IR Inten -- 14.0547 19.3629 17.6330 Raman Activ -- 1.5346 1.0842 1.1352 Depolar (P) -- 0.5392 0.6879 0.4135 Depolar (U) -- 0.7007 0.8151 0.5851 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.06 0.03 0.06 0.22 0.04 0.06 -0.01 -0.10 2 6 -0.01 0.02 -0.03 -0.06 -0.04 0.04 0.01 -0.01 0.04 3 6 0.00 0.03 -0.02 -0.05 -0.05 0.00 0.01 -0.02 0.08 4 8 -0.01 0.05 0.01 0.04 -0.07 -0.03 0.02 -0.09 0.00 5 1 0.02 0.02 -0.04 -0.04 -0.07 0.04 -0.03 0.10 0.04 6 1 -0.14 -0.07 0.05 0.51 0.35 -0.41 -0.13 -0.13 0.33 7 1 -0.13 -0.06 0.04 -0.10 -0.16 0.06 0.38 0.42 -0.14 8 8 -0.01 0.00 -0.01 0.06 -0.08 -0.02 0.01 0.12 0.06 9 1 -0.02 0.00 0.01 0.23 -0.09 -0.02 -0.01 0.14 -0.07 10 6 0.00 0.02 -0.04 -0.05 -0.08 0.01 0.00 -0.11 -0.07 11 1 0.00 0.03 -0.09 -0.10 -0.08 -0.09 -0.07 -0.07 -0.37 12 1 0.06 -0.03 -0.03 -0.05 -0.18 0.03 0.03 -0.40 -0.03 13 6 -0.02 0.00 0.09 -0.03 0.07 0.03 -0.03 0.06 0.00 14 6 0.04 -0.05 -0.10 -0.03 0.00 -0.05 -0.04 0.00 -0.03 15 7 0.06 0.00 -0.02 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 16 1 -0.06 0.35 0.41 -0.04 0.10 0.17 -0.06 0.09 0.10 17 1 0.54 -0.22 0.05 0.20 -0.10 0.02 0.10 -0.08 0.01 18 1 0.04 0.02 0.22 -0.03 0.08 0.06 -0.05 0.05 -0.05 19 1 -0.18 -0.07 0.12 -0.09 0.06 0.03 -0.03 0.13 -0.01 20 1 0.14 -0.21 -0.09 0.01 -0.08 -0.04 -0.02 -0.04 -0.02 21 1 -0.01 -0.04 -0.26 -0.09 -0.01 -0.12 -0.08 -0.01 -0.06 22 6 -0.01 0.02 0.05 -0.02 0.06 0.01 -0.03 0.04 0.04 23 1 -0.06 0.07 0.05 0.01 0.12 0.01 -0.10 0.02 0.04 24 1 0.01 0.00 0.04 -0.08 0.08 -0.06 -0.04 0.07 0.08 13 14 15 A A A Frequencies -- 439.7443 499.3690 546.8471 Red. masses -- 2.6501 4.0242 2.4532 Frc consts -- 0.3019 0.5912 0.4322 IR Inten -- 6.3761 13.2651 5.2069 Raman Activ -- 0.4601 4.0636 1.5775 Depolar (P) -- 0.3444 0.1737 0.6042 Depolar (U) -- 0.5123 0.2960 0.7533 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.02 -0.02 0.11 -0.10 0.01 0.10 -0.01 -0.01 2 6 0.06 0.01 -0.02 0.03 -0.12 0.09 0.03 -0.09 -0.01 3 6 0.06 -0.03 0.03 -0.02 0.06 -0.10 0.04 -0.03 -0.03 4 8 -0.01 -0.07 0.00 0.02 0.25 0.08 0.01 0.07 0.08 5 1 0.11 0.04 -0.02 -0.03 -0.29 0.10 0.07 -0.14 -0.01 6 1 0.14 0.02 -0.01 0.11 -0.09 -0.02 0.25 0.00 -0.02 7 1 0.12 0.04 -0.02 0.23 -0.11 0.00 0.18 0.03 -0.02 8 8 0.00 0.02 0.04 -0.02 0.02 -0.13 0.00 0.06 -0.04 9 1 -0.14 0.03 0.02 -0.06 0.02 -0.13 -0.22 0.08 -0.15 10 6 -0.05 0.09 -0.04 -0.02 -0.20 0.11 -0.16 0.02 -0.02 11 1 -0.02 0.07 0.15 -0.08 -0.17 -0.13 -0.18 -0.02 0.24 12 1 -0.10 0.26 -0.06 -0.02 -0.43 0.14 -0.27 0.26 -0.05 13 6 -0.12 -0.08 0.03 -0.09 0.00 -0.02 0.08 0.03 0.04 14 6 -0.05 0.12 -0.07 -0.10 0.10 -0.05 0.10 -0.09 0.05 15 7 0.17 0.02 0.02 0.07 0.01 0.01 -0.05 -0.02 -0.01 16 1 0.14 -0.36 0.02 0.03 -0.25 0.04 -0.02 0.25 -0.04 17 1 0.13 0.13 -0.01 0.06 0.05 0.00 -0.05 -0.06 0.00 18 1 0.08 -0.07 0.30 -0.01 0.02 0.09 0.03 -0.02 -0.10 19 1 -0.33 -0.30 0.08 -0.22 -0.04 0.00 0.25 0.07 0.02 20 1 -0.10 0.17 -0.07 -0.19 0.19 -0.05 0.25 -0.25 0.05 21 1 -0.04 0.10 0.02 -0.07 0.08 0.08 0.02 -0.08 -0.15 22 6 -0.15 -0.08 -0.02 0.00 -0.02 0.02 -0.15 0.01 -0.05 23 1 -0.28 -0.16 -0.01 0.20 0.06 0.02 -0.29 0.01 -0.05 24 1 -0.05 -0.10 0.15 -0.08 -0.03 -0.17 -0.18 0.09 0.05 16 17 18 A A A Frequencies -- 603.2255 621.3528 753.2405 Red. masses -- 2.3990 1.3832 1.4526 Frc consts -- 0.5143 0.3146 0.4856 IR Inten -- 38.3186 74.6760 12.2763 Raman Activ -- 1.4289 4.7541 0.9192 Depolar (P) -- 0.5626 0.5851 0.2802 Depolar (U) -- 0.7200 0.7382 0.4377 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.02 0.01 0.07 -0.05 0.00 0.00 0.01 0.00 2 6 -0.02 -0.11 -0.16 0.04 0.02 0.05 0.03 0.01 -0.07 3 6 -0.08 -0.12 0.03 -0.07 0.05 0.00 0.10 0.01 -0.01 4 8 0.03 -0.01 0.15 -0.02 0.02 -0.05 -0.03 -0.01 -0.01 5 1 0.03 -0.05 -0.17 0.06 0.02 0.05 0.03 0.03 -0.08 6 1 0.12 0.00 0.07 -0.06 -0.06 0.01 0.04 0.00 0.03 7 1 -0.24 0.08 0.03 0.14 -0.06 -0.01 -0.13 0.03 0.01 8 8 -0.03 0.12 -0.02 -0.06 -0.03 0.02 -0.02 0.01 0.04 9 1 0.49 0.15 -0.53 0.94 -0.09 -0.02 0.19 0.00 0.03 10 6 0.07 -0.02 -0.03 -0.01 0.03 -0.02 -0.01 -0.03 0.03 11 1 -0.01 -0.07 0.26 -0.01 0.03 0.00 0.04 -0.02 0.04 12 1 0.19 0.29 -0.07 -0.08 0.02 -0.01 0.10 0.00 0.02 13 6 -0.01 0.01 0.00 0.01 0.00 0.01 -0.05 -0.01 0.05 14 6 -0.03 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.02 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.02 16 1 -0.01 -0.05 0.02 0.00 0.03 -0.01 0.02 -0.10 -0.02 17 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.03 -0.07 0.00 18 1 -0.02 0.05 0.06 0.00 0.00 0.01 -0.06 -0.24 -0.35 19 1 -0.07 -0.02 0.01 0.03 -0.02 0.00 0.18 0.39 -0.02 20 1 -0.06 0.06 -0.01 0.03 -0.03 0.01 0.11 -0.09 0.02 21 1 -0.02 0.02 0.03 0.00 -0.01 -0.02 -0.04 0.04 -0.12 22 6 0.06 0.01 0.01 -0.03 0.00 -0.02 -0.07 -0.05 0.04 23 1 0.04 -0.02 0.01 -0.11 -0.04 -0.01 0.24 0.39 0.02 24 1 0.07 0.01 0.04 0.00 0.01 0.07 -0.12 -0.22 -0.44 19 20 21 A A A Frequencies -- 767.4402 791.3644 839.4164 Red. masses -- 2.7436 2.9646 1.6666 Frc consts -- 0.9520 1.0939 0.6919 IR Inten -- 49.8176 42.4203 39.5843 Raman Activ -- 6.1267 2.5327 1.7095 Depolar (P) -- 0.0272 0.0698 0.7447 Depolar (U) -- 0.0529 0.1306 0.8537 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.04 -0.01 -0.07 0.02 -0.01 -0.04 0.02 0.00 2 6 0.00 0.05 0.09 0.00 -0.07 -0.09 0.00 0.04 0.07 3 6 0.21 -0.11 -0.05 0.27 0.07 -0.06 0.06 -0.02 -0.01 4 8 -0.04 -0.03 0.11 -0.08 0.03 -0.06 -0.01 -0.01 0.03 5 1 -0.12 -0.04 0.10 -0.06 -0.09 -0.08 -0.02 0.04 0.07 6 1 0.06 0.08 -0.09 0.24 0.03 0.02 -0.09 0.03 -0.04 7 1 0.13 0.05 -0.03 -0.16 0.14 -0.01 0.08 0.00 -0.02 8 8 -0.09 -0.01 -0.10 -0.05 0.02 0.13 -0.02 -0.01 -0.05 9 1 0.26 0.01 -0.41 0.32 -0.01 0.23 0.03 -0.01 -0.10 10 6 -0.04 0.14 0.02 -0.03 -0.12 0.04 0.05 -0.03 0.00 11 1 -0.02 0.22 -0.51 -0.04 -0.15 0.18 0.22 -0.02 0.09 12 1 -0.04 -0.39 0.09 -0.02 0.03 0.02 -0.10 0.05 -0.01 13 6 -0.02 -0.07 -0.04 0.07 0.06 -0.04 0.04 0.07 0.05 14 6 0.04 -0.03 0.00 -0.01 0.00 -0.03 -0.08 0.07 0.03 15 7 0.01 0.00 0.00 -0.04 -0.04 0.03 -0.02 0.05 -0.02 16 1 0.02 0.08 -0.02 -0.04 0.09 0.04 -0.05 -0.36 0.00 17 1 -0.02 0.08 -0.02 -0.04 0.09 0.00 0.04 -0.46 0.09 18 1 0.01 -0.08 -0.02 0.14 0.23 0.34 0.03 0.08 0.05 19 1 -0.03 -0.06 -0.04 -0.16 -0.29 0.02 0.19 -0.05 0.05 20 1 -0.05 0.08 -0.01 -0.12 0.08 -0.03 0.14 -0.33 0.07 21 1 0.13 -0.03 0.13 -0.05 -0.03 0.08 -0.23 0.12 -0.41 22 6 0.01 0.04 0.03 0.02 0.00 -0.02 0.02 -0.08 -0.08 23 1 0.07 0.00 0.03 -0.04 -0.24 -0.01 -0.12 -0.20 -0.07 24 1 0.09 -0.04 0.03 -0.13 0.23 0.16 0.04 -0.01 0.11 22 23 24 A A A Frequencies -- 869.0750 894.5128 943.6473 Red. masses -- 1.9269 1.6204 2.0567 Frc consts -- 0.8575 0.7639 1.0790 IR Inten -- 71.3209 158.6491 21.0376 Raman Activ -- 7.0999 4.0706 8.7268 Depolar (P) -- 0.3711 0.7466 0.4569 Depolar (U) -- 0.5413 0.8549 0.6272 Atom AN X Y Z X Y Z X Y Z 1 7 0.10 0.03 -0.01 0.12 0.02 -0.01 -0.01 -0.04 0.02 2 6 0.02 0.13 -0.01 -0.02 0.01 -0.07 0.02 0.00 -0.05 3 6 0.02 -0.04 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 4 8 0.01 -0.04 0.04 0.00 -0.01 0.00 0.01 0.00 -0.01 5 1 0.00 0.20 -0.01 -0.10 -0.01 -0.06 0.06 -0.02 -0.05 6 1 -0.52 -0.04 0.14 -0.26 -0.07 0.18 0.28 0.00 -0.06 7 1 -0.39 -0.20 0.06 -0.47 -0.13 0.07 0.19 0.08 -0.01 8 8 -0.02 -0.02 -0.07 0.01 0.01 0.02 0.02 0.00 0.02 9 1 -0.02 0.00 -0.16 0.00 0.01 0.00 -0.02 0.01 0.00 10 6 0.00 -0.06 0.06 -0.06 0.01 0.06 -0.05 0.10 0.02 11 1 0.14 -0.04 0.07 -0.21 0.02 -0.15 -0.08 0.14 -0.24 12 1 -0.01 -0.02 0.05 0.01 -0.16 0.08 0.18 -0.13 0.04 13 6 0.06 0.08 0.00 0.00 -0.05 -0.06 0.18 -0.02 -0.02 14 6 0.00 0.04 -0.04 0.01 -0.05 0.05 -0.03 0.09 -0.08 15 7 -0.03 -0.09 0.03 0.00 0.09 -0.02 -0.09 -0.05 0.05 16 1 -0.03 0.27 0.06 0.02 -0.31 -0.09 -0.13 -0.27 0.11 17 1 -0.06 0.31 -0.05 0.02 -0.47 0.09 -0.03 -0.21 0.08 18 1 0.18 0.05 0.12 -0.05 0.06 0.08 0.48 -0.15 0.14 19 1 -0.06 -0.04 0.03 -0.04 -0.20 -0.04 0.05 -0.17 0.01 20 1 -0.02 0.09 -0.05 -0.05 -0.14 0.07 -0.12 -0.02 -0.05 21 1 -0.15 -0.02 0.05 0.18 0.02 -0.08 -0.07 0.08 -0.13 22 6 -0.07 -0.06 -0.02 0.00 0.06 0.02 -0.04 -0.02 0.06 23 1 0.06 0.02 -0.02 0.07 -0.11 0.03 0.27 0.10 0.06 24 1 -0.21 0.03 -0.13 -0.05 0.13 0.07 -0.14 -0.03 -0.19 25 26 27 A A A Frequencies -- 965.1200 973.6297 1058.5942 Red. masses -- 1.5931 1.8766 1.6439 Frc consts -- 0.8743 1.0481 1.0854 IR Inten -- 17.2898 31.5158 6.9065 Raman Activ -- 4.6492 0.5134 1.4684 Depolar (P) -- 0.4395 0.2547 0.6976 Depolar (U) -- 0.6106 0.4059 0.8219 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.01 0.00 0.08 0.02 -0.02 0.05 0.00 0.00 2 6 -0.04 -0.06 -0.04 -0.10 -0.06 0.04 -0.10 -0.02 0.05 3 6 -0.03 0.00 -0.02 0.05 0.00 -0.02 0.04 0.01 0.01 4 8 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 5 1 -0.19 -0.22 -0.02 -0.19 -0.15 0.05 -0.03 0.05 0.04 6 1 0.10 -0.04 0.07 -0.18 -0.04 0.13 -0.04 -0.02 0.04 7 1 -0.18 0.01 0.02 -0.28 -0.11 0.04 0.02 -0.06 0.01 8 8 0.02 0.02 0.06 0.00 0.01 0.03 -0.01 0.00 -0.02 9 1 -0.01 0.02 0.02 0.00 0.01 0.04 0.01 -0.01 0.06 10 6 0.03 0.09 0.05 -0.04 0.03 -0.07 -0.03 0.00 -0.11 11 1 -0.01 0.14 -0.30 -0.12 0.01 0.01 -0.06 -0.03 0.11 12 1 0.07 -0.26 0.09 -0.31 0.07 -0.07 -0.08 0.19 -0.13 13 6 -0.06 0.03 0.00 0.07 -0.06 0.10 -0.04 0.03 -0.06 14 6 0.00 0.08 0.06 -0.06 0.04 -0.08 0.06 0.06 0.02 15 7 0.03 -0.06 -0.01 -0.03 -0.03 0.01 0.01 -0.04 0.04 16 1 0.07 0.37 -0.05 -0.13 -0.24 0.21 0.12 0.30 -0.22 17 1 -0.10 0.20 -0.05 0.14 0.22 -0.05 -0.28 -0.32 0.10 18 1 -0.04 0.00 -0.01 0.05 -0.20 -0.18 0.20 -0.06 0.09 19 1 0.17 -0.13 -0.01 0.24 0.21 0.05 -0.41 0.13 -0.03 20 1 0.25 -0.21 0.07 0.03 0.21 -0.12 -0.22 -0.23 0.09 21 1 -0.29 0.06 -0.25 -0.04 0.02 0.07 0.06 0.10 -0.19 22 6 0.00 -0.05 -0.06 0.11 0.01 0.00 0.06 -0.04 0.07 23 1 0.08 -0.26 -0.05 -0.16 0.07 0.00 0.10 0.13 0.06 24 1 0.13 -0.12 0.05 0.31 -0.11 0.15 0.18 -0.21 -0.07 28 29 30 A A A Frequencies -- 1061.5358 1075.8464 1101.3311 Red. masses -- 2.1110 2.4017 2.1923 Frc consts -- 1.4016 1.6378 1.5667 IR Inten -- 19.7281 2.8181 56.3547 Raman Activ -- 1.5862 5.7402 1.5997 Depolar (P) -- 0.5874 0.7445 0.7497 Depolar (U) -- 0.7401 0.8536 0.8569 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 -0.01 -0.10 0.10 -0.05 -0.04 0.06 -0.03 2 6 -0.07 -0.07 0.06 0.18 -0.07 0.05 0.11 -0.03 0.01 3 6 0.00 -0.02 -0.05 -0.02 -0.01 -0.02 -0.05 -0.05 -0.08 4 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 5 1 -0.25 -0.38 0.09 0.29 -0.22 0.05 0.24 -0.45 0.02 6 1 -0.10 -0.01 0.05 -0.52 0.09 -0.06 -0.42 0.07 -0.09 7 1 -0.12 -0.06 0.01 -0.11 -0.09 -0.04 0.05 -0.11 -0.03 8 8 0.01 0.01 0.06 0.01 0.00 0.02 0.02 0.01 0.10 9 1 -0.02 0.02 -0.03 0.02 0.01 0.00 -0.03 0.05 -0.21 10 6 0.19 0.04 0.00 0.03 -0.05 0.02 -0.09 0.05 -0.02 11 1 0.42 0.09 -0.06 -0.33 -0.12 0.11 0.02 0.08 -0.11 12 1 0.16 -0.03 0.01 0.01 0.02 0.02 -0.24 -0.07 0.00 13 6 0.01 0.03 -0.01 -0.04 -0.11 -0.04 0.05 0.10 0.03 14 6 0.07 -0.03 -0.04 0.04 0.12 -0.01 -0.04 -0.09 0.01 15 7 -0.04 0.01 0.03 -0.02 -0.08 0.04 0.03 0.06 -0.02 16 1 -0.03 -0.15 -0.02 0.00 0.09 0.00 0.06 0.06 -0.09 17 1 -0.03 -0.20 0.07 -0.13 -0.07 0.04 0.01 -0.04 -0.01 18 1 0.11 -0.02 0.02 0.09 -0.24 -0.09 0.07 0.13 0.11 19 1 -0.20 0.11 0.00 0.09 -0.10 -0.06 -0.19 0.15 0.05 20 1 -0.12 0.10 -0.04 0.11 -0.15 0.02 -0.25 0.04 0.02 21 1 0.22 -0.02 0.11 0.07 0.16 -0.26 -0.11 -0.12 0.17 22 6 -0.15 0.01 -0.06 -0.02 0.12 0.01 0.04 -0.13 0.02 23 1 -0.33 0.28 -0.08 -0.16 0.10 0.01 0.17 -0.06 0.02 24 1 -0.13 -0.01 -0.08 0.08 0.05 0.09 0.04 -0.18 -0.09 31 32 33 A A A Frequencies -- 1114.2029 1143.4064 1168.9143 Red. masses -- 2.1328 1.3655 2.0699 Frc consts -- 1.5600 1.0518 1.6664 IR Inten -- 11.4126 24.5045 82.7328 Raman Activ -- 7.8272 0.3596 3.6935 Depolar (P) -- 0.7440 0.7389 0.6350 Depolar (U) -- 0.8532 0.8498 0.7767 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 0.00 0.04 0.02 0.03 -0.03 0.04 -0.06 2 6 0.06 0.03 -0.05 -0.11 0.01 0.02 0.05 -0.15 0.09 3 6 -0.03 0.00 0.00 0.03 -0.03 -0.05 0.01 0.06 0.09 4 8 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.02 5 1 -0.02 0.04 -0.04 0.22 -0.11 0.00 0.07 0.05 0.07 6 1 0.13 0.00 0.00 -0.32 0.04 -0.09 -0.04 -0.02 0.13 7 1 -0.05 0.07 -0.01 0.35 -0.17 0.01 -0.34 0.01 -0.02 8 8 0.01 0.00 0.01 0.00 0.00 0.05 -0.02 0.02 -0.12 9 1 -0.01 0.01 -0.05 -0.02 0.02 -0.14 0.10 -0.08 0.56 10 6 -0.06 0.00 0.04 -0.01 0.00 -0.06 0.02 0.07 -0.05 11 1 0.04 0.03 -0.07 -0.07 -0.03 0.04 -0.30 0.01 -0.03 12 1 -0.27 -0.13 0.06 0.41 0.17 -0.10 0.25 0.03 -0.05 13 6 -0.11 0.08 0.02 -0.04 0.01 -0.03 0.00 0.08 -0.01 14 6 0.18 0.06 -0.06 0.03 0.02 0.01 0.02 -0.05 0.01 15 7 -0.09 -0.06 0.07 -0.03 -0.01 0.00 -0.02 0.03 0.00 16 1 -0.13 -0.34 0.13 -0.08 -0.17 0.12 -0.05 -0.16 0.06 17 1 0.00 -0.17 0.10 0.10 0.10 -0.02 0.11 0.04 -0.01 18 1 -0.24 0.15 -0.03 -0.16 0.13 0.02 0.02 0.10 0.07 19 1 -0.21 0.28 0.01 0.13 -0.17 -0.02 0.00 -0.08 0.01 20 1 0.35 0.19 -0.10 0.32 0.06 -0.03 0.18 0.11 -0.03 21 1 0.38 0.09 0.02 0.03 0.02 -0.01 -0.08 -0.09 0.12 22 6 0.06 -0.07 -0.05 -0.01 0.00 0.03 -0.05 -0.07 0.01 23 1 0.03 -0.20 -0.04 0.30 -0.16 0.04 0.28 -0.14 0.02 24 1 0.10 -0.07 0.05 -0.13 0.07 -0.07 0.00 -0.16 -0.11 34 35 36 A A A Frequencies -- 1244.0708 1261.0111 1279.8673 Red. masses -- 1.5438 1.2833 1.3229 Frc consts -- 1.4077 1.2023 1.2768 IR Inten -- 12.0590 45.3008 14.3683 Raman Activ -- 4.4422 4.3181 1.8269 Depolar (P) -- 0.7256 0.6959 0.2256 Depolar (U) -- 0.8410 0.8207 0.3681 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.03 2 6 -0.06 0.01 -0.08 0.01 -0.01 0.06 -0.02 0.04 -0.07 3 6 0.02 0.02 0.03 0.00 -0.02 -0.03 0.01 0.01 0.02 4 8 0.00 -0.02 0.02 -0.01 0.05 -0.04 0.00 -0.02 0.01 5 1 0.25 -0.07 -0.09 -0.05 0.52 0.04 -0.03 -0.19 -0.06 6 1 -0.22 0.05 -0.11 0.12 -0.02 0.05 -0.09 0.03 -0.08 7 1 0.33 -0.12 0.01 -0.14 0.06 0.00 0.20 -0.04 0.01 8 8 -0.01 0.02 -0.04 0.01 -0.04 0.06 0.00 0.01 -0.01 9 1 0.04 -0.03 0.24 -0.09 0.05 -0.48 0.02 -0.01 0.09 10 6 0.00 0.00 0.08 0.03 -0.01 0.01 0.02 -0.03 0.03 11 1 -0.33 -0.03 -0.07 -0.40 -0.08 0.05 -0.09 -0.05 0.03 12 1 0.34 -0.09 0.08 0.21 0.02 0.00 -0.23 -0.05 0.04 13 6 0.00 0.02 0.09 -0.01 0.04 0.01 -0.02 0.04 -0.09 14 6 0.01 -0.02 -0.06 0.02 -0.03 -0.01 0.02 -0.03 0.06 15 7 0.01 0.01 0.02 -0.01 0.02 0.01 -0.02 0.03 -0.01 16 1 0.07 0.10 -0.11 0.01 -0.03 -0.03 -0.06 -0.16 0.07 17 1 -0.10 -0.16 0.05 0.01 -0.06 0.02 0.13 0.07 -0.02 18 1 0.09 -0.14 -0.08 0.20 -0.12 0.00 0.32 -0.13 0.07 19 1 -0.02 0.25 0.06 -0.01 0.01 0.01 -0.15 -0.15 -0.05 20 1 -0.30 0.04 -0.03 0.03 0.07 -0.03 0.39 0.06 0.00 21 1 0.03 -0.03 0.07 -0.13 -0.09 0.10 -0.32 -0.13 0.09 22 6 0.00 0.00 -0.11 -0.03 0.01 -0.04 -0.01 0.02 0.02 23 1 -0.14 -0.20 -0.10 0.01 -0.10 -0.03 -0.20 0.23 0.00 24 1 0.19 -0.08 0.11 0.23 -0.22 0.01 0.32 -0.30 -0.01 37 38 39 A A A Frequencies -- 1332.6071 1348.9391 1357.4116 Red. masses -- 1.2731 1.2105 1.4367 Frc consts -- 1.3320 1.2978 1.5597 IR Inten -- 1.0953 2.8835 20.1344 Raman Activ -- 11.5652 14.2641 3.0470 Depolar (P) -- 0.6891 0.7455 0.7476 Depolar (U) -- 0.8159 0.8542 0.8556 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 2 6 0.01 0.02 0.01 0.02 0.04 -0.02 0.01 0.02 -0.02 3 6 -0.01 -0.01 -0.01 0.01 0.02 0.03 0.03 0.09 0.12 4 8 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.03 5 1 -0.05 -0.13 0.02 -0.28 -0.20 0.01 -0.28 -0.37 0.02 6 1 0.04 -0.01 0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 7 1 -0.06 0.02 0.00 0.07 0.01 0.01 0.06 -0.02 0.00 8 8 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 9 1 0.01 -0.01 0.08 -0.01 0.00 -0.07 -0.07 0.02 -0.41 10 6 -0.02 -0.02 -0.03 0.04 -0.02 -0.02 0.07 0.02 -0.03 11 1 0.30 0.02 0.03 -0.22 -0.07 0.08 -0.44 -0.05 0.00 12 1 -0.06 0.07 -0.04 -0.16 0.00 -0.01 -0.09 0.03 -0.03 13 6 -0.07 -0.01 0.03 -0.01 0.05 0.01 0.02 -0.05 0.01 14 6 0.03 -0.02 -0.08 0.00 -0.01 -0.06 0.01 0.01 0.00 15 7 0.00 0.03 0.06 0.01 -0.01 0.02 0.00 0.01 0.01 16 1 0.11 0.12 -0.20 0.05 0.08 -0.08 0.01 0.02 -0.02 17 1 -0.14 -0.31 0.12 -0.08 -0.10 0.04 -0.02 -0.05 0.02 18 1 0.19 -0.27 -0.10 -0.21 0.22 0.04 -0.09 0.00 -0.04 19 1 0.21 -0.10 0.01 0.50 -0.36 0.01 -0.22 0.20 0.01 20 1 0.14 0.21 -0.13 -0.23 0.07 -0.05 0.09 0.02 -0.01 21 1 -0.42 -0.19 0.19 0.22 0.05 -0.02 -0.23 -0.06 0.04 22 6 0.01 0.06 0.01 -0.05 0.00 0.04 0.02 -0.04 -0.01 23 1 0.25 -0.24 0.03 0.07 0.05 0.04 0.04 -0.05 -0.01 24 1 -0.08 0.15 0.03 0.21 -0.30 -0.08 -0.34 0.28 -0.03 40 41 42 A A A Frequencies -- 1369.7751 1372.0415 1394.0836 Red. masses -- 1.2780 1.4815 1.3448 Frc consts -- 1.4128 1.6432 1.5399 IR Inten -- 7.4743 12.6727 0.1244 Raman Activ -- 7.6829 8.6139 4.5567 Depolar (P) -- 0.6972 0.7435 0.7376 Depolar (U) -- 0.8216 0.8529 0.8490 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 -0.01 -0.01 2 6 0.01 0.03 0.00 -0.06 -0.06 -0.01 0.06 0.05 0.03 3 6 0.00 0.04 0.05 0.03 0.09 0.13 0.00 0.02 0.03 4 8 0.00 -0.01 -0.01 -0.01 0.01 -0.04 0.00 -0.01 0.00 5 1 -0.08 -0.29 0.02 0.70 -0.06 -0.06 -0.28 -0.31 0.08 6 1 0.06 -0.01 0.02 0.07 -0.05 0.12 0.08 -0.02 0.03 7 1 -0.04 0.02 -0.01 -0.10 -0.03 -0.02 -0.12 0.04 0.00 8 8 0.00 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.01 -0.01 9 1 -0.03 0.01 -0.15 -0.07 0.02 -0.41 -0.01 0.00 -0.09 10 6 -0.02 -0.03 -0.03 -0.02 0.02 0.03 -0.14 -0.03 0.00 11 1 0.19 -0.02 0.05 0.33 0.07 0.00 0.16 0.01 0.01 12 1 0.02 0.07 -0.04 -0.06 -0.14 0.06 0.72 0.12 -0.04 13 6 -0.03 0.04 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.02 14 6 -0.02 -0.02 0.05 0.00 0.00 -0.02 0.00 0.01 0.00 15 7 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.07 -0.09 0.12 0.02 0.03 -0.04 0.00 0.00 -0.01 17 1 0.11 0.19 -0.08 -0.03 -0.06 0.02 -0.01 -0.02 0.01 18 1 0.37 -0.28 -0.01 -0.06 0.06 0.00 -0.07 0.07 0.01 19 1 -0.07 0.09 0.02 0.15 -0.15 -0.01 -0.01 -0.03 -0.01 20 1 -0.11 -0.15 0.09 0.00 0.05 -0.03 0.04 0.03 -0.01 21 1 0.39 0.10 -0.05 0.00 -0.01 0.00 -0.08 -0.01 -0.01 22 6 -0.04 0.08 -0.02 0.00 0.00 0.01 0.05 -0.01 -0.01 23 1 0.34 -0.39 0.01 -0.10 0.16 0.01 -0.32 0.18 -0.03 24 1 0.14 -0.08 0.03 0.11 -0.08 0.04 0.16 -0.11 0.00 43 44 45 A A A Frequencies -- 1425.6021 1438.6580 1443.8813 Red. masses -- 1.5419 1.4894 1.4231 Frc consts -- 1.8463 1.8163 1.7480 IR Inten -- 4.8737 15.0122 13.0851 Raman Activ -- 4.0485 2.9977 1.8046 Depolar (P) -- 0.7498 0.5092 0.7362 Depolar (U) -- 0.8570 0.6748 0.8481 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 -0.03 0.00 -0.03 -0.04 0.00 0.02 0.03 2 6 -0.02 0.07 0.03 -0.04 0.10 0.04 0.03 -0.08 -0.03 3 6 -0.01 -0.01 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 4 8 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 5 1 0.23 -0.22 0.03 0.36 -0.30 0.05 -0.27 0.23 -0.04 6 1 0.17 -0.04 0.05 0.26 -0.06 0.08 -0.20 0.04 -0.06 7 1 -0.15 0.08 -0.02 -0.23 0.12 -0.02 0.17 -0.09 0.02 8 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 9 1 0.01 0.00 0.06 0.01 0.00 0.08 -0.01 0.00 -0.06 10 6 0.02 -0.04 0.00 0.03 -0.01 0.00 -0.03 0.00 -0.01 11 1 -0.02 -0.03 -0.02 -0.26 -0.04 -0.03 0.30 0.03 0.05 12 1 -0.05 0.10 -0.01 -0.02 0.08 -0.01 -0.02 -0.07 0.00 13 6 0.12 -0.08 0.00 -0.05 0.01 0.01 0.02 -0.04 0.01 14 6 -0.03 0.02 -0.01 0.12 0.02 0.02 0.12 0.04 0.01 15 7 0.01 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.01 -0.03 16 1 0.03 0.06 -0.03 -0.09 -0.17 0.11 -0.09 -0.15 0.11 17 1 -0.07 -0.08 0.03 0.14 0.13 -0.06 0.11 0.10 -0.04 18 1 -0.39 0.30 0.00 0.03 -0.05 0.01 -0.22 0.12 -0.01 19 1 -0.33 0.22 0.01 0.16 -0.06 -0.01 -0.04 0.05 0.00 20 1 0.18 0.03 -0.04 -0.50 -0.13 0.11 -0.45 -0.13 0.10 21 1 -0.16 -0.02 0.02 -0.29 -0.08 -0.03 -0.45 -0.11 -0.02 22 6 -0.10 0.07 0.00 0.02 -0.02 0.00 -0.04 0.04 0.01 23 1 0.24 -0.20 0.02 -0.05 0.06 0.00 0.15 -0.09 0.02 24 1 0.30 -0.31 0.01 -0.09 0.08 0.00 0.15 -0.12 0.04 46 47 48 A A A Frequencies -- 1510.1628 1517.2943 1531.8320 Red. masses -- 1.0962 1.0816 1.0912 Frc consts -- 1.4730 1.4671 1.5086 IR Inten -- 0.5339 0.4934 6.2722 Raman Activ -- 11.4430 14.7213 0.6712 Depolar (P) -- 0.7372 0.7457 0.6236 Depolar (U) -- 0.8487 0.8544 0.7682 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.06 0.01 0.03 0.00 0.00 -0.03 -0.01 0.00 6 1 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.04 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.05 -0.06 0.00 0.01 -0.01 -0.01 -0.01 0.00 11 1 -0.02 -0.09 0.68 0.02 -0.01 0.13 -0.01 -0.01 -0.01 12 1 0.11 -0.67 0.06 0.00 -0.13 0.01 0.03 0.03 -0.01 13 6 0.01 0.00 0.01 -0.02 -0.04 -0.03 -0.03 -0.04 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.01 0.00 -0.03 0.01 0.01 -0.03 17 1 -0.01 0.00 0.00 0.02 0.01 0.00 0.02 -0.01 0.00 18 1 -0.02 -0.03 -0.08 0.12 0.15 0.46 0.13 0.14 0.46 19 1 -0.08 -0.04 0.01 0.28 0.39 -0.09 0.29 0.37 -0.09 20 1 0.02 -0.02 0.00 0.02 -0.01 0.00 0.06 -0.11 0.00 21 1 0.00 0.00 0.02 -0.02 -0.01 0.02 0.02 -0.02 0.13 22 6 0.00 0.00 -0.01 0.02 0.04 0.03 -0.03 -0.03 -0.04 23 1 0.08 0.05 -0.01 -0.31 -0.36 0.03 0.32 0.35 -0.04 24 1 0.01 0.04 0.10 -0.08 -0.11 -0.48 0.09 0.09 0.49 49 50 51 A A A Frequencies -- 1538.8830 1687.2769 1695.5656 Red. masses -- 1.0888 1.0897 1.0892 Frc consts -- 1.5192 1.8278 1.8449 IR Inten -- 1.5108 26.5918 25.8150 Raman Activ -- 13.5829 7.8503 11.6279 Depolar (P) -- 0.7248 0.6873 0.6349 Depolar (U) -- 0.8405 0.8147 0.7766 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.04 -0.05 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.02 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 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.26 0.15 -0.62 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.24 0.67 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.02 0.02 0.01 -0.04 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.01 -0.06 0.06 0.00 0.00 0.00 0.01 -0.02 0.00 15 7 0.00 -0.01 0.01 0.00 0.00 0.00 0.06 0.02 -0.04 16 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.22 0.00 0.66 17 1 0.04 0.01 0.00 0.00 0.00 0.00 -0.70 -0.09 -0.01 18 1 0.05 0.00 0.09 0.00 0.00 0.00 0.03 0.00 0.04 19 1 0.01 0.10 -0.02 0.00 0.00 0.00 0.03 0.02 -0.01 20 1 -0.12 0.68 -0.07 0.00 0.00 0.00 0.01 0.06 -0.02 21 1 -0.08 0.08 -0.68 0.00 0.00 0.00 -0.03 -0.04 -0.01 22 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.08 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.03 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1851.9115 2959.3704 3011.6667 Red. masses -- 9.5669 1.0737 1.0708 Frc consts -- 19.3313 5.5405 5.7221 IR Inten -- 241.3930 98.0335 9.3960 Raman Activ -- 5.3550 109.6007 106.3148 Depolar (P) -- 0.2421 0.3156 0.1726 Depolar (U) -- 0.3898 0.4797 0.2944 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.57 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.05 -0.34 0.28 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.26 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 0.04 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.05 0.00 -0.03 0.00 0.00 0.00 -0.01 0.10 0.02 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.06 14 6 0.00 0.00 0.00 -0.02 0.07 0.01 0.00 0.00 0.01 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 0.04 -0.02 0.00 0.03 0.04 -0.03 0.10 0.13 -0.09 19 1 -0.01 -0.01 0.00 0.01 0.01 0.08 0.08 0.09 0.87 20 1 0.00 0.00 0.00 0.01 0.04 0.14 -0.02 -0.02 -0.14 21 1 0.01 0.00 0.00 0.25 -0.93 -0.19 -0.02 0.07 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 23 1 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.37 24 1 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.05 -0.05 0.03 55 56 57 A A A Frequencies -- 3024.8443 3025.4432 3062.2271 Red. masses -- 1.0626 1.0692 1.0907 Frc consts -- 5.7285 5.7659 6.0258 IR Inten -- 28.4444 33.1265 23.4363 Raman Activ -- 108.8390 12.5642 89.8381 Depolar (P) -- 0.0716 0.7141 0.6060 Depolar (U) -- 0.1336 0.8332 0.7546 Atom AN X Y Z X Y Z X Y Z 1 7 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 -0.01 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 1 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.01 0.11 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.04 0.00 -0.03 0.00 0.00 0.02 0.03 11 1 -0.10 0.69 0.13 -0.05 0.40 0.07 0.03 -0.21 -0.03 12 1 -0.01 -0.10 -0.58 0.00 -0.02 -0.07 -0.01 -0.04 -0.30 13 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.07 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 18 1 0.02 0.03 -0.02 -0.06 -0.08 0.05 0.07 0.09 -0.06 19 1 0.00 0.00 0.04 -0.03 -0.04 -0.35 0.01 0.01 0.12 20 1 0.00 -0.01 -0.04 0.01 0.02 0.14 0.10 0.15 0.87 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.12 0.01 22 6 0.00 0.00 -0.03 0.01 0.02 0.06 0.00 0.00 0.00 23 1 -0.01 0.02 0.38 0.02 -0.03 -0.77 0.00 0.00 0.01 24 1 0.02 0.02 -0.01 -0.17 -0.18 0.10 -0.01 -0.01 0.00 58 59 60 A A A Frequencies -- 3064.6717 3087.8937 3093.9351 Red. masses -- 1.0968 1.0901 1.0881 Frc consts -- 6.0694 6.1239 6.1368 IR Inten -- 51.7037 1.0799 26.0049 Raman Activ -- 23.7361 128.2216 37.7848 Depolar (P) -- 0.7371 0.2532 0.2099 Depolar (U) -- 0.8487 0.4041 0.3470 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 -0.01 -0.08 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 1 -0.02 -0.02 -0.29 -0.01 -0.01 -0.09 0.06 0.06 0.94 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.05 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 11 1 -0.07 0.48 0.07 0.01 -0.08 -0.01 -0.02 0.14 0.02 12 1 0.02 0.09 0.69 0.00 0.00 0.02 0.00 0.03 0.25 13 6 -0.01 -0.01 0.00 -0.02 -0.03 0.03 -0.01 -0.01 0.01 14 6 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.07 -0.04 0.32 0.42 -0.25 0.07 0.09 -0.06 19 1 0.01 0.01 0.10 -0.02 -0.02 -0.11 0.00 0.00 -0.01 20 1 0.04 0.06 0.35 -0.01 -0.01 -0.08 0.00 0.00 0.00 21 1 -0.02 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 -0.01 0.04 0.04 -0.03 0.00 0.00 0.00 23 1 0.00 0.01 0.18 0.00 0.01 0.17 0.00 0.00 0.06 24 1 0.05 0.05 -0.03 -0.50 -0.53 0.24 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3105.9453 3458.6349 3463.1644 Red. masses -- 1.0948 1.0501 1.0489 Frc consts -- 6.2224 7.4013 7.4122 IR Inten -- 36.7460 2.4465 0.5285 Raman Activ -- 2.4762 127.8418 101.1572 Depolar (P) -- 0.2266 0.1223 0.1187 Depolar (U) -- 0.3694 0.2179 0.2121 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.03 2 6 0.00 0.00 0.01 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 1 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.69 0.22 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 -0.68 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.58 0.03 -0.24 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.16 0.76 0.00 0.00 0.00 18 1 0.41 0.55 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.03 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 22 6 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.37 0.39 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3544.8023 3552.4762 3686.3999 Red. masses -- 1.0919 1.0928 1.0641 Frc consts -- 8.0839 8.1258 8.5198 IR Inten -- 0.7032 0.2905 48.7294 Raman Activ -- 97.6469 59.4220 114.4563 Depolar (P) -- 0.6453 0.7170 0.3067 Depolar (U) -- 0.7844 0.8352 0.4694 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.05 -0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.66 0.18 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.07 0.02 0.72 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.99 0.14 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 -0.05 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.73 -0.06 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.15 0.60 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 146.10553 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 813.643082827.044023224.83065 X 0.99978 -0.02079 0.00259 Y 0.02073 0.99958 0.02037 Z -0.00301 -0.02031 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10645 0.03064 0.02686 Rotational constants (GHZ): 2.21810 0.63838 0.55964 Zero-point vibrational energy 557459.9 (Joules/Mol) 133.23611 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.80 58.77 98.50 135.80 214.26 (Kelvin) 265.04 347.56 353.02 382.98 414.36 431.58 450.81 632.69 718.48 786.79 867.91 893.99 1083.74 1104.17 1138.60 1207.73 1250.40 1287.00 1357.70 1388.59 1400.83 1523.08 1527.31 1547.90 1584.57 1603.09 1645.10 1681.80 1789.94 1814.31 1841.44 1917.32 1940.82 1953.01 1970.80 1974.06 2005.77 2051.12 2069.91 2077.42 2172.78 2183.05 2203.96 2214.11 2427.61 2439.54 2664.48 4257.87 4333.11 4352.07 4352.93 4405.86 4409.37 4442.78 4451.48 4468.76 4976.20 4982.72 5100.17 5111.21 5303.90 Zero-point correction= 0.212325 (Hartree/Particle) Thermal correction to Energy= 0.224246 Thermal correction to Enthalpy= 0.225190 Thermal correction to Gibbs Free Energy= 0.173250 Sum of electronic and zero-point Energies= -496.801305 Sum of electronic and thermal Energies= -496.789384 Sum of electronic and thermal Enthalpies= -496.788440 Sum of electronic and thermal Free Energies= -496.840380 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.717 42.546 109.317 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.848 Rotational 0.889 2.981 30.385 Vibrational 138.939 36.584 38.084 Vibration 1 0.594 1.983 5.546 Vibration 2 0.594 1.981 5.217 Vibration 3 0.598 1.969 4.197 Vibration 4 0.603 1.953 3.567 Vibration 5 0.618 1.904 2.686 Vibration 6 0.631 1.861 2.285 Vibration 7 0.658 1.777 1.791 Vibration 8 0.660 1.770 1.764 Vibration 9 0.672 1.735 1.621 Vibration 10 0.685 1.696 1.486 Vibration 11 0.692 1.674 1.417 Vibration 12 0.701 1.648 1.345 Vibration 13 0.800 1.384 0.827 Vibration 14 0.855 1.251 0.660 Vibration 15 0.902 1.147 0.551 Vibration 16 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.204483D-79 -79.689342 -183.491490 Total V=0 0.940353D+18 17.973291 41.385031 Vib (Bot) 0.302148D-93 -93.519780 -215.337251 Vib (Bot) 1 0.597972D+01 0.776681 1.788374 Vib (Bot) 2 0.506463D+01 0.704548 1.622281 Vib (Bot) 3 0.301312D+01 0.479017 1.102977 Vib (Bot) 4 0.217660D+01 0.337778 0.777763 Vib (Bot) 5 0.136205D+01 0.134194 0.308993 Vib (Bot) 6 0.108872D+01 0.036915 0.085000 Vib (Bot) 7 0.811118D+00 -0.090916 -0.209342 Vib (Bot) 8 0.797180D+00 -0.098444 -0.226675 Vib (Bot) 9 0.727440D+00 -0.138203 -0.318223 Vib (Bot) 10 0.664735D+00 -0.177352 -0.408367 Vib (Bot) 11 0.634013D+00 -0.197902 -0.455685 Vib (Bot) 12 0.602331D+00 -0.220165 -0.506948 Vib (Bot) 13 0.393197D+00 -0.405389 -0.933444 Vib (Bot) 14 0.329306D+00 -0.482401 -1.110768 Vib (Bot) 15 0.287845D+00 -0.540842 -1.245334 Vib (Bot) 16 0.246714D+00 -0.607806 -1.399526 Vib (V=0) 0.138948D+05 4.142853 9.539271 Vib (V=0) 1 0.650059D+01 0.812953 1.871893 Vib (V=0) 2 0.558925D+01 0.747354 1.720845 Vib (V=0) 3 0.355433D+01 0.550757 1.268165 Vib (V=0) 4 0.273329D+01 0.436685 1.005505 Vib (V=0) 5 0.195093D+01 0.290241 0.668305 Vib (V=0) 6 0.169804D+01 0.229949 0.529476 Vib (V=0) 7 0.145284D+01 0.162219 0.373523 Vib (V=0) 8 0.144101D+01 0.158666 0.365343 Vib (V=0) 9 0.138271D+01 0.140730 0.324042 Vib (V=0) 10 0.133179D+01 0.124435 0.286523 Vib (V=0) 11 0.130745D+01 0.116425 0.268078 Vib (V=0) 12 0.128282D+01 0.108165 0.249058 Vib (V=0) 13 0.113609D+01 0.055411 0.127588 Vib (V=0) 14 0.109870D+01 0.040879 0.094128 Vib (V=0) 15 0.107694D+01 0.032190 0.074120 Vib (V=0) 16 0.105756D+01 0.024303 0.055960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.694153D+08 7.841455 18.055618 Rotational 0.974952D+06 5.988983 13.790143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000018833 -0.000002753 0.000005065 2 6 0.000015996 0.000007045 -0.000020111 3 6 -0.000004522 -0.000011978 -0.000006617 4 8 0.000000947 0.000004957 0.000002010 5 1 -0.000002277 0.000001220 0.000003769 6 1 -0.000002074 0.000003993 0.000003948 7 1 -0.000003916 0.000008387 0.000000375 8 8 -0.000005168 0.000007166 -0.000000324 9 1 -0.000004723 -0.000001823 -0.000006041 10 6 -0.000007317 -0.000000156 0.000009943 11 1 -0.000001580 0.000000918 -0.000000154 12 1 -0.000003014 -0.000000103 -0.000000872 13 6 -0.000003167 -0.000000758 -0.000000346 14 6 0.000013677 0.000004435 -0.000003629 15 7 0.000004740 -0.000013253 0.000009211 16 1 0.000006689 0.000000261 -0.000003903 17 1 0.000000576 0.000003556 -0.000003404 18 1 0.000002319 -0.000000622 0.000001063 19 1 -0.000000911 0.000000904 -0.000001405 20 1 0.000003241 -0.000004519 0.000002119 21 1 0.000003417 -0.000002956 0.000000031 22 6 0.000008192 -0.000001371 0.000002123 23 1 -0.000001884 -0.000000630 0.000002907 24 1 -0.000000407 -0.000001922 0.000004243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020111 RMS 0.000005958 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000019( 1) -0.000003( 25) 0.000005( 49) 2 C 0.000016( 2) 0.000007( 26) -0.000020( 50) 3 C -0.000005( 3) -0.000012( 27) -0.000007( 51) 4 O 0.000001( 4) 0.000005( 28) 0.000002( 52) 5 H -0.000002( 5) 0.000001( 29) 0.000004( 53) 6 H -0.000002( 6) 0.000004( 30) 0.000004( 54) 7 H -0.000004( 7) 0.000008( 31) 0.000000( 55) 8 O -0.000005( 8) 0.000007( 32) 0.000000( 56) 9 H -0.000005( 9) -0.000002( 33) -0.000006( 57) 10 C -0.000007( 10) 0.000000( 34) 0.000010( 58) 11 H -0.000002( 11) 0.000001( 35) 0.000000( 59) 12 H -0.000003( 12) 0.000000( 36) -0.000001( 60) 13 C -0.000003( 13) -0.000001( 37) 0.000000( 61) 14 C 0.000014( 14) 0.000004( 38) -0.000004( 62) 15 N 0.000005( 15) -0.000013( 39) 0.000009( 63) 16 H 0.000007( 16) 0.000000( 40) -0.000004( 64) 17 H 0.000001( 17) 0.000004( 41) -0.000003( 65) 18 H 0.000002( 18) -0.000001( 42) 0.000001( 66) 19 H -0.000001( 19) 0.000001( 43) -0.000001( 67) 20 H 0.000003( 20) -0.000005( 44) 0.000002( 68) 21 H 0.000003( 21) -0.000003( 45) 0.000000( 69) 22 C 0.000008( 22) -0.000001( 46) 0.000002( 70) 23 H -0.000002( 23) -0.000001( 47) 0.000003( 71) 24 H 0.000000( 24) -0.000002( 48) 0.000004( 72) ------------------------------------------------------------------------ Internal Forces: Max 0.000020111 RMS 0.000005958 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 --- 0.00015 0.00029 0.00084 0.00186 0.00247 Eigenvalues --- 0.00326 0.00413 0.00528 0.00587 0.00882 Eigenvalues --- 0.01000 0.01236 0.01746 0.02334 0.03391 Eigenvalues --- 0.03620 0.04199 0.04328 0.05034 0.05116 Eigenvalues --- 0.05310 0.05331 0.05561 0.06425 0.06693 Eigenvalues --- 0.07032 0.07490 0.08083 0.08468 0.09150 Eigenvalues --- 0.10277 0.10735 0.11424 0.13599 0.14699 Eigenvalues --- 0.15301 0.16509 0.16786 0.18248 0.19560 Eigenvalues --- 0.20858 0.24272 0.28592 0.29919 0.36198 Eigenvalues --- 0.41554 0.48147 0.53644 0.54618 0.59722 Eigenvalues --- 0.61986 0.68768 0.72490 0.74041 0.76031 Eigenvalues --- 0.78869 0.80920 0.82763 0.86092 0.87238 Eigenvalues --- 0.89156 0.92294 1.00236 1.03223 1.07106 Eigenvalues --- 1.71443 Angle between quadratic step and forces= 87.34 degrees. Linear search not attempted -- first point. TrRot= 0.000117 -0.000189 -0.000001 -0.000061 0.000010 -0.000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03388 -0.00002 0.00000 -0.00045 -0.00032 -0.03420 Y1 0.61690 0.00000 0.00000 0.00116 0.00098 0.61788 Z1 -5.93426 0.00001 0.00000 0.00030 0.00030 -5.93396 X2 -0.24609 0.00002 0.00000 0.00036 0.00058 -0.24551 Y2 1.07804 0.00001 0.00000 0.00008 -0.00008 1.07796 Z2 -3.19886 -0.00002 0.00000 0.00051 0.00051 -3.19835 X3 2.43514 0.00000 0.00000 0.00066 0.00092 2.43606 Y3 1.39228 -0.00001 0.00000 -0.00095 -0.00144 1.39084 Z3 -2.19878 -0.00001 0.00000 0.00002 -0.00001 -2.19879 X4 3.27423 0.00000 0.00000 0.00145 0.00196 3.27619 Y4 3.22524 0.00000 0.00000 -0.00141 -0.00200 3.22324 Z4 -1.11944 0.00000 0.00000 0.00020 0.00017 -1.11927 X5 -1.14553 0.00000 0.00000 0.00081 0.00126 -1.14427 Y5 2.92380 0.00000 0.00000 0.00016 0.00011 2.92391 Z5 -2.94294 0.00000 0.00000 0.00153 0.00154 -2.94140 X6 -1.80212 0.00000 0.00000 -0.00067 -0.00055 -1.80267 Y6 0.52945 0.00000 0.00000 0.00180 0.00183 0.53128 Z6 -6.69279 0.00000 0.00000 0.00075 0.00077 -6.69203 X7 0.77563 0.00000 0.00000 -0.00078 -0.00086 0.77477 Y7 -1.10706 0.00001 0.00000 0.00118 0.00090 -1.10616 Z7 -6.22289 0.00000 0.00000 -0.00065 -0.00066 -6.22355 X8 3.85761 -0.00001 0.00000 -0.00007 -0.00006 3.85754 Y8 -0.69672 0.00001 0.00000 -0.00125 -0.00192 -0.69864 Z8 -2.66265 0.00000 0.00000 -0.00073 -0.00077 -2.66342 X9 5.54349 0.00000 0.00000 0.00021 0.00027 5.54376 Y9 -0.31741 0.00000 0.00000 -0.00187 -0.00274 -0.32015 Z9 -2.01953 -0.00001 0.00000 -0.00112 -0.00118 -2.02071 X10 -1.78799 -0.00001 0.00000 0.00021 0.00020 -1.78779 Y10 -0.94672 0.00000 0.00000 -0.00024 -0.00021 -0.94692 Z10 -1.75116 0.00001 0.00000 0.00004 0.00006 -1.75110 X11 -3.54285 0.00000 0.00000 0.00049 0.00043 -3.54243 Y11 -1.19480 0.00000 0.00000 -0.00034 -0.00009 -1.19489 Z11 -2.83494 0.00000 0.00000 -0.00039 -0.00035 -2.83529 X12 -0.77837 0.00000 0.00000 0.00039 0.00015 -0.77822 Y12 -2.75842 0.00000 0.00000 -0.00014 -0.00023 -2.75865 Z12 -1.85777 0.00000 0.00000 0.00010 0.00011 -1.85766 X13 -0.34240 0.00000 0.00000 -0.00063 -0.00055 -0.34295 Y13 -0.52389 0.00000 0.00000 0.00173 0.00159 -0.52230 Z13 2.94033 0.00000 0.00000 0.00011 0.00011 2.94044 X14 -1.27001 0.00001 0.00000 -0.00103 -0.00090 -1.27091 Y14 -0.36936 0.00000 0.00000 0.00088 0.00085 -0.36851 Z14 5.68273 0.00000 0.00000 0.00000 0.00001 5.68274 X15 -2.92303 0.00000 0.00000 0.00099 0.00086 -2.92217 Y15 -2.51217 -0.00001 0.00000 -0.00074 -0.00058 -2.51274 Z15 6.30655 0.00001 0.00000 -0.00014 -0.00011 6.30644 X16 -3.66465 0.00001 0.00000 0.00090 0.00081 -3.66383 Y16 -2.27590 0.00000 0.00000 -0.00159 -0.00133 -2.27723 Z16 8.06702 0.00000 0.00000 -0.00008 -0.00004 8.06698 X17 -1.87387 0.00000 0.00000 0.00252 0.00219 -1.87167 Y17 -4.12683 0.00000 0.00000 0.00025 0.00029 -4.12654 Z17 6.38532 0.00000 0.00000 -0.00039 -0.00038 6.38495 X18 1.03670 0.00000 0.00000 -0.00211 -0.00185 1.03486 Y18 0.99062 0.00000 0.00000 0.00309 0.00277 0.99339 Z18 2.63925 0.00000 0.00000 0.00015 0.00014 2.63940 X19 0.68320 0.00000 0.00000 0.00122 0.00108 0.68428 Y19 -2.31637 0.00000 0.00000 0.00276 0.00249 -2.31388 Z19 2.67889 0.00000 0.00000 0.00030 0.00029 2.67919 X20 -2.38077 0.00000 0.00000 -0.00276 -0.00242 -2.38319 Y20 1.36567 0.00000 0.00000 -0.00023 -0.00012 1.36554 Z20 5.92871 0.00000 0.00000 -0.00010 -0.00007 5.92864 X21 0.38538 0.00000 0.00000 -0.00131 -0.00115 0.38423 Y21 -0.19538 0.00000 0.00000 0.00248 0.00224 -0.19314 Z21 6.94316 0.00000 0.00000 0.00015 0.00014 6.94330 X22 -2.49952 0.00001 0.00000 -0.00057 -0.00049 -2.50001 Y22 -0.35419 0.00000 0.00000 -0.00059 -0.00047 -0.35467 Z22 1.00623 0.00000 0.00000 -0.00012 -0.00010 1.00614 X23 -3.34904 0.00000 0.00000 -0.00243 -0.00211 -3.35115 Y23 1.54156 0.00000 0.00000 -0.00140 -0.00118 1.54038 Z23 1.09900 0.00000 0.00000 -0.00044 -0.00041 1.09859 X24 -3.97836 0.00000 0.00000 0.00063 0.00055 -3.97781 Y24 -1.67714 0.00000 0.00000 -0.00195 -0.00165 -1.67879 Z24 1.59719 0.00000 0.00000 -0.00012 -0.00008 1.59711 Item Value Threshold Converged? 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 2 hours 27 minutes 14.0 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 05:56:09 2010.