Entering Gaussian System, Link 0=g03 Input=c0003.gjf Output=c0003.log Initial command: l1.exe .\gxx.inp c0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4996. 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 18-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; ---------------------------------------------------- Tyrosine (2-Amino-3-(4-hydroxyphenyl)propanoic acid) ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.22235 0.34481 0.65457 C 1.62251 0.35051 0.65028 C 2.34616 1.54445 0.67634 C 1.66982 2.76657 0.70621 C 0.26986 2.784 0.71221 C -0.43482 1.58582 0.68534 H -1.5224 1.61318 0.69479 H -0.24318 3.7401 0.74234 H 3.43467 1.5227 0.68005 H 2.16245 -0.59362 0.64132 C -0.55958 -0.94594 0.58518 H 0.0394 -1.77547 0.98173 C -0.98728 -1.31458 -0.87731 H -1.46312 -0.87308 1.20325 H -1.64943 -0.5205 -1.24099 N 0.0953 -1.5027 -1.83118 H 0.56144 -2.38725 -1.63556 H 0.77848 -0.75474 -1.7314 C -1.78508 -2.60594 -0.81025 O -1.32017 -3.7159 -0.95211 O -3.0849 -2.38864 -0.49937 H -3.49654 -3.27048 -0.42217 O 2.31451 3.97223 0.73646 H 3.27201 3.81834 0.72966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222346 0.344806 0.654575 2 6 0 1.622507 0.350506 0.650279 3 6 0 2.346160 1.544454 0.676338 4 6 0 1.669822 2.766570 0.706208 5 6 0 0.269857 2.783999 0.712213 6 6 0 -0.434824 1.585818 0.685340 7 1 0 -1.522399 1.613177 0.694787 8 1 0 -0.243176 3.740102 0.742342 9 1 0 3.434672 1.522700 0.680055 10 1 0 2.162447 -0.593617 0.641318 11 6 0 -0.559577 -0.945945 0.585183 12 1 0 0.039397 -1.775469 0.981728 13 6 0 -0.987279 -1.314576 -0.877310 14 1 0 -1.463116 -0.873075 1.203253 15 1 0 -1.649428 -0.520498 -1.240989 16 7 0 0.095304 -1.502702 -1.831178 17 1 0 0.561437 -2.387245 -1.635561 18 1 0 0.778477 -0.754740 -1.731404 19 6 0 -1.785076 -2.605936 -0.810253 20 8 0 -1.320169 -3.715897 -0.952112 21 8 0 -3.084903 -2.388642 -0.499370 22 1 0 -3.496544 -3.270483 -0.422167 23 8 0 2.314508 3.972230 0.736455 24 1 0 3.272013 3.818345 0.729665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400180 0.000000 3 C 2.439307 1.396376 0.000000 4 C 2.821842 2.417174 1.397101 0.000000 5 C 2.440337 2.784850 2.418428 1.400087 0.000000 6 C 1.404610 2.399966 2.781307 2.413327 1.390301 7 H 2.157433 3.389212 3.869214 3.394219 2.140867 8 H 3.428185 3.870221 3.395569 2.146773 1.085469 9 H 3.421567 2.158440 1.088735 2.159304 3.407047 10 H 2.155181 1.087650 2.146235 3.396726 3.872365 11 C 1.510714 2.538998 3.828016 4.332162 3.823164 12 H 2.153153 2.671304 4.054172 4.833665 4.573238 13 C 2.561916 3.452103 4.658293 5.120886 4.572231 14 H 2.150596 3.365115 4.542320 4.827978 4.076581 15 H 2.800973 3.878286 4.889263 5.061009 4.291661 16 N 3.099741 3.453167 4.543033 5.210002 4.987496 17 H 3.581035 3.721051 4.897793 5.768380 5.686724 18 H 2.685364 2.757965 3.679830 4.374480 4.330431 19 C 3.857764 4.741870 6.041755 6.565043 5.965908 20 O 4.631425 5.269026 6.615520 7.328877 6.895419 21 O 4.443110 5.566358 6.807936 7.115971 6.283197 22 H 5.297152 6.361319 7.650328 8.025620 7.220065 23 O 4.188323 3.688248 2.428726 1.367534 2.364969 24 H 4.622941 3.840973 2.455733 1.916715 3.175393 6 7 8 9 10 6 C 0.000000 7 H 1.087960 0.000000 8 H 2.163543 2.482435 0.000000 9 H 3.870015 4.957919 4.295035 0.000000 10 H 3.390824 4.295450 4.957656 2.469585 0.000000 11 C 2.536812 2.736448 4.699345 4.696512 2.745305 12 H 3.407489 3.742255 5.527991 4.743081 2.453568 13 C 3.340564 3.365945 5.359733 5.479888 3.570264 14 H 2.715101 2.538406 4.793965 5.477390 3.679480 15 H 3.102027 2.883736 4.905493 5.806301 4.251918 16 N 4.019061 4.325062 5.850177 5.158558 3.348544 17 H 4.707903 5.077034 6.621647 5.376358 3.311270 18 H 3.576445 4.097251 5.231329 4.249381 2.751570 19 C 4.650890 4.487211 6.712690 6.820001 4.662556 20 O 5.619009 5.581416 7.721594 7.260535 4.941281 21 O 4.921665 4.458922 6.868680 7.693796 5.661976 22 H 5.846738 5.384697 7.815931 8.498896 6.349865 23 O 3.640934 4.504300 2.568203 2.694095 4.569369 24 H 4.327446 5.277345 3.516083 2.301935 4.550203 11 12 13 14 15 11 C 0.000000 12 H 1.097328 0.000000 13 C 1.567707 2.173133 0.000000 14 H 1.097134 1.766617 2.179469 0.000000 15 H 2.168798 3.060645 1.096021 2.476558 0.000000 16 N 2.564693 2.826653 1.455074 3.468843 2.087375 17 H 2.875017 2.738064 2.030784 3.801367 2.920335 18 H 2.682074 2.991523 2.039801 3.694719 2.487991 19 C 2.490916 2.688787 1.519403 2.675943 2.133772 20 O 3.257976 3.058335 2.425438 3.570387 3.225280 21 O 3.104014 3.511536 2.386730 2.797510 2.469929 22 H 3.878660 4.087648 3.213897 3.538980 3.412436 23 O 5.698393 6.186464 6.438661 6.161601 6.309333 24 H 6.115587 6.465609 6.860818 6.682451 6.850519 16 17 18 19 20 16 N 0.000000 17 H 1.018805 0.000000 18 H 1.017903 1.649656 0.000000 19 C 2.407331 2.497015 3.293516 0.000000 20 O 2.770298 2.402677 3.712150 1.211725 0.000000 21 O 3.559820 3.819258 4.371870 1.354036 2.254078 22 H 4.244023 4.326620 5.130191 1.876527 2.283822 23 O 6.441466 7.010181 5.549231 7.903870 8.670030 24 H 6.705440 7.172926 5.760875 8.319668 8.982277 21 22 23 24 21 O 0.000000 22 H 0.976243 0.000000 23 O 8.434548 9.357757 0.000000 24 H 8.969258 9.868716 0.969816 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] 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 6 0 -0.552212 0.156595 -0.517047 2 6 0 -1.288489 -1.022018 -0.688130 3 6 0 -2.651498 -1.079166 -0.390127 4 6 0 -3.305955 0.057485 0.091123 5 6 0 -2.589132 1.246984 0.268607 6 6 0 -1.232390 1.285978 -0.032504 7 1 0 -0.687964 2.217724 0.105720 8 1 0 -3.111138 2.124592 0.636787 9 1 0 -3.204091 -2.005392 -0.538762 10 1 0 -0.795336 -1.910800 -1.075235 11 6 0 0.930753 0.206293 -0.800948 12 1 0 1.204118 -0.564365 -1.532718 13 6 0 1.799217 -0.018310 0.484753 14 1 0 1.199008 1.177136 -1.235928 15 1 0 1.580251 0.798764 1.181680 16 7 0 1.610387 -1.288357 1.169272 17 1 0 2.045413 -2.029439 0.621992 18 1 0 0.616709 -1.494075 1.249332 19 6 0 3.259020 0.083365 0.075822 20 8 0 3.958447 -0.855788 -0.235737 21 8 0 3.688260 1.366617 0.026523 22 1 0 4.608095 1.332780 -0.298761 23 8 0 -4.638223 0.073429 0.399276 24 1 0 -5.011546 -0.805729 0.231187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3678415 0.3379949 0.3157923 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.043528892295 0.295922259689 -0.977076317268 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.043528892295 0.295922259689 -0.977076317268 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.043528892295 0.295922259689 -0.977076317268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.043528892295 0.295922259689 -0.977076317268 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.434891075893 -1.931334484415 -1.300376464077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.434891075893 -1.931334484415 -1.300376464077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.434891075893 -1.931334484415 -1.300376464077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.434891075893 -1.931334484415 -1.300376464077 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -5.010604811938 -2.039328945777 -0.737232721111 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 -5.010604811938 -2.039328945777 -0.737232721111 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 -5.010604811938 -2.039328945777 -0.737232721111 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -5.010604811938 -2.039328945777 -0.737232721111 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -6.247349217867 0.108631321832 0.172197680145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -6.247349217867 0.108631321832 0.172197680145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -6.247349217867 0.108631321832 0.172197680145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -6.247349217867 0.108631321832 0.172197680145 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.892750340065 2.356457848987 0.507594179419 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 C5 Shell 18 SP 3 bf 62 - 65 -4.892750340065 2.356457848987 0.507594179419 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 C5 Shell 19 SP 1 bf 66 - 69 -4.892750340065 2.356457848987 0.507594179419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.892750340065 2.356457848987 0.507594179419 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.328879810874 2.430145806017 -0.061423920893 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.328879810874 2.430145806017 -0.061423920893 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.328879810874 2.430145806017 -0.061423920893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.328879810874 2.430145806017 -0.061423920893 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.300062810691 4.190890653643 0.199781427618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.300062810691 4.190890653643 0.199781427618 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.879199557138 4.014897360242 1.203353016071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.879199557138 4.014897360242 1.203353016071 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -6.054854480309 -3.789640883471 -1.018113425019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -6.054854480309 -3.789640883471 -1.018113425019 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.502966811393 -3.610888071940 -2.031899703627 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.502966811393 -3.610888071940 -2.031899703627 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.758869096949 0.389837152167 -1.513572814445 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 C11 Shell 34 SP 3 bf 100 - 103 1.758869096949 0.389837152167 -1.513572814445 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 C11 Shell 35 SP 1 bf 104 - 107 1.758869096949 0.389837152167 -1.513572814445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.758869096949 0.389837152167 -1.513572814445 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 2.275453952753 -1.066495183168 -2.896416671247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 2.275453952753 -1.066495183168 -2.896416671247 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 3.400027991168 -0.034601155352 0.916051295772 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 40 SP 3 bf 117 - 120 3.400027991168 -0.034601155352 0.916051295772 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 41 SP 1 bf 121 - 124 3.400027991168 -0.034601155352 0.916051295772 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 3.400027991168 -0.034601155352 0.916051295772 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 2.265796864196 2.224463891374 -2.335564890640 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 2.265796864196 2.224463891374 -2.335564890640 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 2.986241094152 1.509444631319 2.233051672767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 2.986241094152 1.509444631319 2.233051672767 0.1612777588D+00 0.1000000000D+01 Atom N16 Shell 47 S 6 bf 135 - 135 3.043191115761 -2.434641961758 2.209603384431 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 N16 Shell 48 SP 3 bf 136 - 139 3.043191115761 -2.434641961758 2.209603384431 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 N16 Shell 49 SP 1 bf 140 - 143 3.043191115761 -2.434641961758 2.209603384431 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N16 Shell 50 D 1 bf 144 - 149 3.043191115761 -2.434641961758 2.209603384431 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 3.865270407663 -3.835083632609 1.175395470929 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 3.865270407663 -3.835083632609 1.175395470929 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 1.165410458345 -2.823391842233 2.360894856263 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 1.165410458345 -2.823391842233 2.360894856263 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 55 S 6 bf 154 - 154 6.158654726295 0.157537138031 0.143282931560 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 C19 Shell 56 SP 3 bf 155 - 158 6.158654726295 0.157537138031 0.143282931560 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 C19 Shell 57 SP 1 bf 159 - 162 6.158654726295 0.157537138031 0.143282931560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 58 D 1 bf 163 - 168 6.158654726295 0.157537138031 0.143282931560 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 59 S 6 bf 169 - 169 7.480381267881 -1.617205026480 -0.445478721827 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 O20 Shell 60 SP 3 bf 170 - 173 7.480381267881 -1.617205026480 -0.445478721827 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 O20 Shell 61 SP 1 bf 174 - 177 7.480381267881 -1.617205026480 -0.445478721827 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 62 D 1 bf 178 - 183 7.480381267881 -1.617205026480 -0.445478721827 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 63 S 6 bf 184 - 184 6.969801670062 2.582532692497 0.050121833294 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 O21 Shell 64 SP 3 bf 185 - 188 6.969801670062 2.582532692497 0.050121833294 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 O21 Shell 65 SP 1 bf 189 - 192 6.969801670062 2.582532692497 0.050121833294 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 66 D 1 bf 193 - 198 6.969801670062 2.582532692497 0.050121833294 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 67 S 3 bf 199 - 199 8.708037287613 2.518588987959 -0.564576768337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 68 S 1 bf 200 - 200 8.708037287613 2.518588987959 -0.564576768337 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 -8.764970609579 0.138761467538 0.754523017126 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 O23 Shell 70 SP 3 bf 202 - 205 -8.764970609579 0.138761467538 0.754523017126 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 O23 Shell 71 SP 1 bf 206 - 209 -8.764970609579 0.138761467538 0.754523017126 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 -8.764970609579 0.138761467538 0.754523017126 0.8000000000D+00 0.1000000000D+01 Atom H24 Shell 73 S 3 bf 216 - 216 -9.470448835295 -1.522606894331 0.436879200841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 74 S 1 bf 217 - 217 -9.470448835295 -1.522606894331 0.436879200841 0.1612777588D+00 0.1000000000D+01 There are 217 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. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 760.8783907245 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 217 RedAO= T NBF= 217 NBsUse= 217 1.00D-06 NBFU= 217 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) (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) (A) (A) (A) (A) (A) (A) (A) (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) = -630.003951555 A.U. after 15 cycles Convg = 0.7123D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 217 NBasis= 217 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 217 NOA= 48 NOB= 48 NVA= 169 NVB= 169 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. 64 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 432 with in-core refinement. Isotropic polarizability for W= 0.000000 106.97 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) (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) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20121 -19.18423 -19.14308 -14.31153 -10.32112 Alpha occ. eigenvalues -- -10.25504 -10.22972 -10.19838 -10.19733 -10.19689 Alpha occ. eigenvalues -- -10.19654 -10.19585 -10.19076 -1.10888 -1.06434 Alpha occ. eigenvalues -- -1.01865 -0.89141 -0.85633 -0.77746 -0.75348 Alpha occ. eigenvalues -- -0.72802 -0.66902 -0.62746 -0.59839 -0.58197 Alpha occ. eigenvalues -- -0.54934 -0.52571 -0.49323 -0.48446 -0.47562 Alpha occ. eigenvalues -- -0.45476 -0.44391 -0.43576 -0.42991 -0.42540 Alpha occ. eigenvalues -- -0.41739 -0.40571 -0.39145 -0.39010 -0.36204 Alpha occ. eigenvalues -- -0.35426 -0.34172 -0.33300 -0.32063 -0.27956 Alpha occ. eigenvalues -- -0.25840 -0.23789 -0.22040 Alpha virt. eigenvalues -- -0.01021 -0.00271 0.01743 0.06280 0.07248 Alpha virt. eigenvalues -- 0.08716 0.10942 0.11963 0.13211 0.14967 Alpha virt. eigenvalues -- 0.15855 0.16950 0.17618 0.18116 0.19476 Alpha virt. eigenvalues -- 0.21524 0.22161 0.23928 0.25787 0.27015 Alpha virt. eigenvalues -- 0.31768 0.32908 0.33665 0.34342 0.35687 Alpha virt. eigenvalues -- 0.36976 0.48835 0.49935 0.52248 0.52548 Alpha virt. eigenvalues -- 0.52874 0.54463 0.54750 0.58231 0.58704 Alpha virt. eigenvalues -- 0.59076 0.60437 0.60709 0.61027 0.61346 Alpha virt. eigenvalues -- 0.63821 0.64810 0.66204 0.66623 0.69134 Alpha virt. eigenvalues -- 0.69979 0.74275 0.74805 0.74932 0.75796 Alpha virt. eigenvalues -- 0.77288 0.80587 0.81641 0.82318 0.82701 Alpha virt. eigenvalues -- 0.83605 0.84271 0.86203 0.87562 0.88830 Alpha virt. eigenvalues -- 0.90210 0.92751 0.93019 0.94315 0.95117 Alpha virt. eigenvalues -- 0.95348 0.95676 0.97210 0.97884 1.00902 Alpha virt. eigenvalues -- 1.02556 1.03689 1.06252 1.06520 1.10779 Alpha virt. eigenvalues -- 1.14791 1.14962 1.16810 1.19102 1.20930 Alpha virt. eigenvalues -- 1.23369 1.24669 1.29558 1.33755 1.36156 Alpha virt. eigenvalues -- 1.36943 1.39242 1.41844 1.43706 1.44383 Alpha virt. eigenvalues -- 1.46027 1.47195 1.50338 1.50860 1.56278 Alpha virt. eigenvalues -- 1.56689 1.67327 1.70400 1.72683 1.72844 Alpha virt. eigenvalues -- 1.74125 1.77400 1.78803 1.79104 1.80369 Alpha virt. eigenvalues -- 1.81970 1.83689 1.86051 1.87700 1.88846 Alpha virt. eigenvalues -- 1.92822 1.93031 1.95023 1.96444 1.97087 Alpha virt. eigenvalues -- 1.97698 2.00883 2.04566 2.05913 2.07161 Alpha virt. eigenvalues -- 2.11191 2.12868 2.14097 2.14806 2.18826 Alpha virt. eigenvalues -- 2.25990 2.27640 2.28639 2.31170 2.31958 Alpha virt. eigenvalues -- 2.34713 2.38402 2.38970 2.40898 2.42233 Alpha virt. eigenvalues -- 2.46744 2.49286 2.55108 2.58717 2.60196 Alpha virt. eigenvalues -- 2.62140 2.64275 2.65635 2.67456 2.71549 Alpha virt. eigenvalues -- 2.74854 2.77874 2.78783 2.87480 2.88690 Alpha virt. eigenvalues -- 2.89712 2.96258 2.98493 3.10440 3.11281 Alpha virt. eigenvalues -- 3.40985 3.79515 3.88876 3.93346 4.10151 Alpha virt. eigenvalues -- 4.11303 4.16296 4.19337 4.29022 4.33080 Alpha virt. eigenvalues -- 4.35903 4.48347 4.64410 4.74980 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20121 -19.18423 -19.14308 -14.31153 -10.32112 1 1 C 1S 0.00000 0.00001 0.00002 0.00000 -0.00008 2 2S 0.00004 0.00006 0.00008 0.00002 -0.00031 3 2PX 0.00001 -0.00004 0.00002 0.00001 -0.00013 4 2PY 0.00001 0.00001 -0.00002 0.00001 0.00000 5 2PZ 0.00000 0.00001 0.00001 0.00000 0.00001 6 3S -0.00030 -0.00078 -0.00053 -0.00028 0.00235 7 3PX -0.00034 0.00096 -0.00025 0.00003 0.00345 8 3PY -0.00020 0.00006 0.00016 -0.00002 0.00013 9 3PZ -0.00001 -0.00020 -0.00004 0.00000 -0.00058 10 4XX -0.00002 0.00002 0.00001 0.00000 0.00004 11 4YY 0.00000 -0.00003 0.00002 0.00001 -0.00013 12 4ZZ 0.00001 0.00003 0.00004 0.00001 -0.00012 13 4XY 0.00001 -0.00001 -0.00002 0.00000 0.00001 14 4XZ 0.00001 0.00000 -0.00001 0.00001 -0.00002 15 4YZ -0.00001 -0.00002 0.00001 0.00000 -0.00001 16 2 C 1S 0.00000 -0.00001 0.00000 -0.00001 -0.00001 17 2S 0.00001 -0.00007 -0.00002 -0.00002 -0.00004 18 2PX -0.00001 -0.00007 0.00000 -0.00001 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120 2PZ 0.69893 121 3S 0.54590 122 3PX 0.23430 123 3PY 0.22187 124 3PZ 0.24339 125 4XX -0.00189 126 4YY 0.00587 127 4ZZ -0.00090 128 4XY 0.00655 129 4XZ 0.00805 130 4YZ 0.01911 131 14 H 1S 0.52831 132 2S 0.31417 133 15 H 1S 0.53273 134 2S 0.30410 135 16 N 1S 1.99180 136 2S 0.78565 137 2PX 0.81547 138 2PY 0.74150 139 2PZ 0.94780 140 3S 0.88621 141 3PX 0.46647 142 3PY 0.36398 143 3PZ 0.69622 144 4XX 0.01574 145 4YY 0.00639 146 4ZZ -0.01702 147 4XY 0.00398 148 4XZ 0.00248 149 4YZ 0.01225 150 17 H 1S 0.50504 151 2S 0.18365 152 18 H 1S 0.50914 153 2S 0.18480 154 19 C 1S 1.99217 155 2S 0.73625 156 2PX 0.73700 157 2PY 0.66567 158 2PZ 0.52002 159 3S 0.28429 160 3PX 0.14843 161 3PY -0.00033 162 3PZ 0.25289 163 4XX 0.00989 164 4YY 0.02456 165 4ZZ -0.02570 166 4XY 0.03114 167 4XZ 0.01085 168 4YZ 0.02393 169 20 O 1S 1.99247 170 2S 0.90320 171 2PX 1.01708 172 2PY 0.99114 173 2PZ 0.86893 174 3S 1.03949 175 3PX 0.57773 176 3PY 0.52229 177 3PZ 0.56259 178 4XX -0.00970 179 4YY -0.00562 180 4ZZ -0.01008 181 4XY 0.00824 182 4XZ 0.00371 183 4YZ 0.00697 184 21 O 1S 1.99236 185 2S 0.90765 186 2PX 0.91100 187 2PY 0.95665 188 2PZ 1.06042 189 3S 0.96977 190 3PX 0.51202 191 3PY 0.53044 192 3PZ 0.70060 193 4XX 0.02171 194 4YY 0.00312 195 4ZZ -0.00956 196 4XY 0.00393 197 4XZ 0.00343 198 4YZ 0.00492 199 22 H 1S 0.46354 200 2S 0.12661 201 23 O 1S 1.99226 202 2S 0.89913 203 2PX 0.87333 204 2PY 0.95365 205 2PZ 1.10408 206 3S 1.00592 207 3PX 0.49844 208 3PY 0.56479 209 3PZ 0.72389 210 4XX 0.00903 211 4YY 0.01453 212 4ZZ -0.01276 213 4XY 0.00668 214 4XZ 0.00512 215 4YZ 0.00272 216 24 H 1S 0.47518 217 2S 0.11659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.660476 0.544544 -0.030547 -0.031976 -0.024982 0.537405 2 C 0.544544 4.995160 0.463996 -0.007220 -0.042720 -0.034674 3 C -0.030547 0.463996 5.112218 0.505545 -0.067222 -0.045312 4 C -0.031976 -0.007220 0.505545 4.479139 0.540991 -0.017071 5 C -0.024982 -0.042720 -0.067222 0.540991 4.961092 0.517997 6 C 0.537405 -0.034674 -0.045312 -0.017071 0.517997 4.961954 7 H -0.045373 0.006355 0.000374 0.004491 -0.043203 0.355630 8 H 0.003792 0.000278 0.006713 -0.036200 0.346481 -0.038902 9 H 0.003487 -0.031570 0.343247 -0.045555 0.005032 0.000679 10 H -0.043415 0.351124 -0.039932 0.003261 0.000466 0.006176 11 C 0.364779 -0.057220 0.007424 0.000373 0.006412 -0.058135 12 H -0.032712 -0.004256 0.000194 0.000011 -0.000186 0.003860 13 C -0.040046 -0.003812 -0.000070 0.000022 0.000016 -0.003494 14 H -0.027554 0.004082 -0.000185 0.000010 0.000086 -0.006199 15 H -0.005514 0.000472 -0.000003 -0.000005 -0.000131 0.003048 16 N -0.010850 0.002516 -0.000075 0.000011 0.000019 -0.000616 17 H -0.000774 0.000410 0.000006 0.000000 -0.000001 0.000001 18 H 0.007125 0.010275 0.000208 -0.000064 -0.000122 0.000164 19 C 0.003499 -0.000059 0.000001 0.000000 0.000003 0.000057 20 O -0.000045 0.000000 0.000000 0.000000 0.000000 -0.000001 21 O -0.000034 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000260 0.004437 -0.059758 0.285618 -0.050756 0.002866 24 H -0.000035 0.000602 -0.004460 -0.031383 0.006229 -0.000172 7 8 9 10 11 12 1 C -0.045373 0.003792 0.003487 -0.043415 0.364779 -0.032712 2 C 0.006355 0.000278 -0.031570 0.351124 -0.057220 -0.004256 3 C 0.000374 0.006713 0.343247 -0.039932 0.007424 0.000194 4 C 0.004491 -0.036200 -0.045555 0.003261 0.000373 0.000011 5 C -0.043203 0.346481 0.005032 0.000466 0.006412 -0.000186 6 C 0.355630 -0.038902 0.000679 0.006176 -0.058135 0.003860 7 H 0.598907 -0.006045 0.000016 -0.000193 -0.009135 0.000035 8 H -0.006045 0.582072 -0.000181 0.000017 -0.000151 0.000002 9 H 0.000016 -0.000181 0.607744 -0.005849 -0.000175 -0.000009 10 H -0.000193 0.000017 -0.005849 0.600299 -0.009167 0.006111 11 C -0.009135 -0.000151 -0.000175 -0.009167 5.286279 0.350627 12 H 0.000035 0.000002 -0.000009 0.006111 0.350627 0.586886 13 C 0.000399 -0.000001 0.000000 0.000156 0.314143 -0.038994 14 H 0.004465 -0.000006 0.000003 0.000081 0.332131 -0.029341 15 H 0.001096 0.000003 0.000000 0.000043 -0.053899 0.006102 16 N 0.000042 0.000000 -0.000003 0.000779 -0.061473 -0.002029 17 H 0.000001 0.000000 0.000000 0.000383 -0.001207 0.003845 18 H 0.000000 0.000000 -0.000007 0.000533 -0.005839 0.000087 19 C -0.000059 0.000000 0.000000 -0.000044 -0.027783 -0.004160 20 O 0.000000 0.000000 0.000000 -0.000001 -0.004263 0.003075 21 O 0.000000 0.000000 0.000000 0.000000 0.000398 0.000117 22 H 0.000000 0.000000 0.000000 0.000000 -0.000379 -0.000059 23 O -0.000059 -0.001228 -0.005453 -0.000055 0.000000 0.000000 24 H 0.000006 -0.000324 0.007087 -0.000014 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.040046 -0.027554 -0.005514 -0.010850 -0.000774 0.007125 2 C -0.003812 0.004082 0.000472 0.002516 0.000410 0.010275 3 C -0.000070 -0.000185 -0.000003 -0.000075 0.000006 0.000208 4 C 0.000022 0.000010 -0.000005 0.000011 0.000000 -0.000064 5 C 0.000016 0.000086 -0.000131 0.000019 -0.000001 -0.000122 6 C -0.003494 -0.006199 0.003048 -0.000616 0.000001 0.000164 7 H 0.000399 0.004465 0.001096 0.000042 0.000001 0.000000 8 H -0.000001 -0.000006 0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000003 0.000000 -0.000003 0.000000 -0.000007 10 H 0.000156 0.000081 0.000043 0.000779 0.000383 0.000533 11 C 0.314143 0.332131 -0.053899 -0.061473 -0.001207 -0.005839 12 H -0.038994 -0.029341 0.006102 -0.002029 0.003845 0.000087 13 C 5.067871 -0.030326 0.361471 0.346378 -0.041698 -0.040835 14 H -0.030326 0.587873 0.000313 0.005150 -0.000008 0.000260 15 H 0.361471 0.000313 0.589769 -0.047719 0.006779 -0.000943 16 N 0.346378 0.005150 -0.047719 6.924072 0.302878 0.305696 17 H -0.041698 -0.000008 0.006779 0.302878 0.439111 -0.028748 18 H -0.040835 0.000260 -0.000943 0.305696 -0.028748 0.439871 19 C 0.297980 -0.002666 -0.030080 -0.039924 -0.011006 0.006143 20 O -0.075615 0.000015 0.002737 -0.007255 0.018305 0.000218 21 O -0.089224 0.004404 0.003711 0.001536 0.000463 -0.000088 22 H 0.010540 -0.000113 -0.000424 -0.000219 -0.000045 0.000009 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.003499 -0.000045 -0.000034 0.000012 0.000260 -0.000035 2 C -0.000059 0.000000 -0.000002 0.000000 0.004437 0.000602 3 C 0.000001 0.000000 0.000000 0.000000 -0.059758 -0.004460 4 C 0.000000 0.000000 0.000000 0.000000 0.285618 -0.031383 5 C 0.000003 0.000000 0.000000 0.000000 -0.050756 0.006229 6 C 0.000057 -0.000001 0.000001 0.000000 0.002866 -0.000172 7 H -0.000059 0.000000 0.000000 0.000000 -0.000059 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 -0.001228 -0.000324 9 H 0.000000 0.000000 0.000000 0.000000 -0.005453 0.007087 10 H -0.000044 -0.000001 0.000000 0.000000 -0.000055 -0.000014 11 C -0.027783 -0.004263 0.000398 -0.000379 0.000000 -0.000001 12 H -0.004160 0.003075 0.000117 -0.000059 0.000000 0.000000 13 C 0.297980 -0.075615 -0.089224 0.010540 0.000000 0.000000 14 H -0.002666 0.000015 0.004404 -0.000113 0.000000 0.000000 15 H -0.030080 0.002737 0.003711 -0.000424 0.000000 0.000000 16 N -0.039924 -0.007255 0.001536 -0.000219 0.000000 0.000000 17 H -0.011006 0.018305 0.000463 -0.000045 0.000000 0.000000 18 H 0.006143 0.000218 -0.000088 0.000009 0.000000 0.000000 19 C 4.381315 0.569328 0.275375 -0.006855 0.000000 0.000000 20 O 0.569328 8.035679 -0.084877 0.011115 0.000000 0.000000 21 O 0.275375 -0.084877 8.241396 0.215281 0.000000 0.000000 22 H -0.006855 0.011115 0.215281 0.361291 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 8.222325 0.242594 24 H 0.000000 0.000000 0.000000 0.000000 0.242594 0.371638 Mulliken atomic charges: 1 1 C 0.168478 2 C -0.202718 3 C -0.192362 4 C 0.350001 5 C -0.155502 6 C -0.185262 7 H 0.132248 8 H 0.143680 9 H 0.121506 10 H 0.129241 11 C -0.373738 12 H 0.150793 13 C -0.034860 14 H 0.157526 15 H 0.163173 16 N -0.718913 17 H 0.311304 18 H 0.306056 19 C 0.588935 20 O -0.468416 21 O -0.568459 22 H 0.409849 23 O -0.640792 24 H 0.408232 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168478 2 C -0.073477 3 C -0.070855 4 C 0.350001 5 C -0.011823 6 C -0.053014 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.065419 12 H 0.000000 13 C 0.128314 14 H 0.000000 15 H 0.000000 16 N -0.101553 17 H 0.000000 18 H 0.000000 19 C 0.588935 20 O -0.468416 21 O -0.158610 22 H 0.000000 23 O -0.232560 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.071216 2 C 0.033575 3 C -0.136262 4 C 0.594996 5 C -0.118985 6 C 0.047823 7 H 0.023371 8 H 0.037904 9 H 0.006333 10 H 0.021699 11 C 0.087795 12 H -0.032609 13 C 0.195766 14 H -0.039242 15 H -0.025933 16 N -0.484199 17 H 0.176565 18 H 0.166786 19 C 1.104379 20 O -0.728281 21 O -0.684774 22 H 0.282751 23 O -0.746443 24 H 0.288202 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071216 2 C 0.055274 3 C -0.129929 4 C 0.594996 5 C -0.081081 6 C 0.071193 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.015944 12 H 0.000000 13 C 0.169832 14 H 0.000000 15 H 0.000000 16 N -0.140848 17 H 0.000000 18 H 0.000000 19 C 1.104379 20 O -0.728281 21 O -0.402023 22 H 0.000000 23 O -0.458241 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.9697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6878 Y= -0.1014 Z= -1.4550 Tot= 2.2307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7234 YY= -70.2230 ZZ= -79.8802 XY= 15.7604 XZ= -2.8897 YZ= 1.6750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2188 YY= 3.7192 ZZ= -5.9380 XY= 15.7604 XZ= -2.8897 YZ= 1.6750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2263 YYY= -5.6884 ZZZ= -3.1856 XYY= -11.1623 XXY= 1.7925 XXZ= -13.5528 XZZ= 6.6741 YZZ= 3.7295 YYZ= -0.7682 XYZ= -2.8625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3024.4104 YYYY= -459.6813 ZZZZ= -240.5669 XXXY= 433.3307 XXXZ= -12.0507 YYYX= 5.2768 YYYZ= 4.2689 ZZZX= -28.3735 ZZZY= 7.8651 XXYY= -595.3544 XXZZ= -628.2206 YYZZ= -123.6072 XXYZ= -17.1443 YYXZ= -16.3099 ZZXY= 16.1386 N-N= 7.608783907245D+02 E-N=-2.991183598644D+03 KE= 6.242596778442D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20121 29.02586 2 (A)--O -19.18423 29.02590 3 (A)--O -19.14308 29.02654 4 (A)--O -14.31153 21.95912 5 (A)--O -10.32112 15.88751 6 (A)--O -10.25504 15.88483 7 (A)--O -10.22972 15.88892 8 (A)--O -10.19838 15.87756 9 (A)--O -10.19733 15.88364 10 (A)--O -10.19689 15.88220 11 (A)--O -10.19654 15.88187 12 (A)--O -10.19585 15.88269 13 (A)--O -10.19076 15.88028 14 (A)--O -1.10888 2.49007 15 (A)--O -1.06434 2.54396 16 (A)--O -1.01865 2.82597 17 (A)--O -0.89141 1.70691 18 (A)--O -0.85633 1.56020 19 (A)--O -0.77746 1.60643 20 (A)--O -0.75348 1.59145 21 (A)--O -0.72802 1.70771 22 (A)--O -0.66902 1.70020 23 (A)--O -0.62746 1.49394 24 (A)--O -0.59839 1.75074 25 (A)--O -0.58197 1.67856 26 (A)--O -0.54934 1.46026 27 (A)--O -0.52571 1.33916 28 (A)--O -0.49323 1.49955 29 (A)--O -0.48446 2.17387 30 (A)--O -0.47562 1.45828 31 (A)--O -0.45476 1.38754 32 (A)--O -0.44391 1.61565 33 (A)--O -0.43576 1.64649 34 (A)--O -0.42991 1.38382 35 (A)--O -0.42540 1.42869 36 (A)--O -0.41739 1.45321 37 (A)--O -0.40571 1.55674 38 (A)--O -0.39145 1.94435 39 (A)--O -0.39010 1.89747 40 (A)--O -0.36204 1.49418 41 (A)--O -0.35426 1.67844 42 (A)--O -0.34172 1.52590 43 (A)--O -0.33300 1.48861 44 (A)--O -0.32063 2.32198 45 (A)--O -0.27956 2.34578 46 (A)--O -0.25840 1.13259 47 (A)--O -0.23789 1.67740 48 (A)--O -0.22040 1.57680 49 (A)--V -0.01021 1.38095 50 (A)--V -0.00271 1.79153 51 (A)--V 0.01743 1.94940 52 (A)--V 0.06280 1.26257 53 (A)--V 0.07248 1.32003 54 (A)--V 0.08716 1.11665 55 (A)--V 0.10942 1.19884 56 (A)--V 0.11963 0.97178 57 (A)--V 0.13211 1.21608 58 (A)--V 0.14967 1.13166 59 (A)--V 0.15855 1.37103 60 (A)--V 0.16950 1.24806 61 (A)--V 0.17618 1.41571 62 (A)--V 0.18116 1.22203 63 (A)--V 0.19476 1.25149 64 (A)--V 0.21524 1.71050 65 (A)--V 0.22161 2.02144 66 (A)--V 0.23928 2.42081 67 (A)--V 0.25787 2.27330 68 (A)--V 0.27015 1.92348 69 (A)--V 0.31768 1.90474 70 (A)--V 0.32908 1.95294 71 (A)--V 0.33665 1.95493 72 (A)--V 0.34342 2.01062 73 (A)--V 0.35687 1.87620 74 (A)--V 0.36976 1.95986 75 (A)--V 0.48835 1.97150 76 (A)--V 0.49935 2.36885 77 (A)--V 0.52248 1.98700 78 (A)--V 0.52548 1.89449 79 (A)--V 0.52874 2.14595 80 (A)--V 0.54463 2.06225 81 (A)--V 0.54750 2.08447 82 (A)--V 0.58231 2.26362 83 (A)--V 0.58704 2.18386 84 (A)--V 0.59076 2.18922 85 (A)--V 0.60437 2.29559 86 (A)--V 0.60709 2.10495 87 (A)--V 0.61027 2.12887 88 (A)--V 0.61346 2.51474 89 (A)--V 0.63821 2.20149 90 (A)--V 0.64810 2.31596 91 (A)--V 0.66204 2.62760 92 (A)--V 0.66623 2.83251 93 (A)--V 0.69134 2.50715 94 (A)--V 0.69979 2.35975 95 (A)--V 0.74275 2.48502 96 (A)--V 0.74805 2.40537 97 (A)--V 0.74932 2.48147 98 (A)--V 0.75796 2.56804 99 (A)--V 0.77288 2.85588 100 (A)--V 0.80587 2.72316 101 (A)--V 0.81641 2.56169 102 (A)--V 0.82318 2.78803 103 (A)--V 0.82701 2.85509 104 (A)--V 0.83605 2.64876 105 (A)--V 0.84271 2.68175 106 (A)--V 0.86203 2.63288 107 (A)--V 0.87562 2.57246 108 (A)--V 0.88830 2.88029 109 (A)--V 0.90210 2.69874 110 (A)--V 0.92751 2.54724 111 (A)--V 0.93019 2.70444 112 (A)--V 0.94315 2.91018 113 (A)--V 0.95117 3.05770 114 (A)--V 0.95348 3.18775 115 (A)--V 0.95676 2.85915 116 (A)--V 0.97210 2.64369 117 (A)--V 0.97884 2.65706 118 (A)--V 1.00902 2.57754 119 (A)--V 1.02556 2.65011 120 (A)--V 1.03689 2.65848 121 (A)--V 1.06252 2.72114 122 (A)--V 1.06520 2.92887 123 (A)--V 1.10779 3.07077 124 (A)--V 1.14791 2.54472 125 (A)--V 1.14962 2.52039 126 (A)--V 1.16810 2.49462 127 (A)--V 1.19102 2.39996 128 (A)--V 1.20930 2.53024 129 (A)--V 1.23369 2.62691 130 (A)--V 1.24669 2.46883 131 (A)--V 1.29558 2.64876 132 (A)--V 1.33755 2.68653 133 (A)--V 1.36156 2.53895 134 (A)--V 1.36943 2.53469 135 (A)--V 1.39242 2.64682 136 (A)--V 1.41844 2.63376 137 (A)--V 1.43706 2.69101 138 (A)--V 1.44383 2.63608 139 (A)--V 1.46027 2.64777 140 (A)--V 1.47195 2.67301 141 (A)--V 1.50338 2.77107 142 (A)--V 1.50860 2.70316 143 (A)--V 1.56278 2.86370 144 (A)--V 1.56689 2.74399 145 (A)--V 1.67327 2.88546 146 (A)--V 1.70400 2.86529 147 (A)--V 1.72683 2.88505 148 (A)--V 1.72844 2.93633 149 (A)--V 1.74125 3.07542 150 (A)--V 1.77400 3.03952 151 (A)--V 1.78803 3.12359 152 (A)--V 1.79104 3.22901 153 (A)--V 1.80369 3.26512 154 (A)--V 1.81970 3.25416 155 (A)--V 1.83689 3.15900 156 (A)--V 1.86051 3.16325 157 (A)--V 1.87700 3.12239 158 (A)--V 1.88846 3.27699 159 (A)--V 1.92822 3.24591 160 (A)--V 1.93031 3.29997 161 (A)--V 1.95023 3.27405 162 (A)--V 1.96444 3.28032 163 (A)--V 1.97087 3.47861 164 (A)--V 1.97698 3.35826 165 (A)--V 2.00883 3.32824 166 (A)--V 2.04566 3.45483 167 (A)--V 2.05913 3.54521 168 (A)--V 2.07161 3.58640 169 (A)--V 2.11191 3.47749 170 (A)--V 2.12868 3.52784 171 (A)--V 2.14097 3.37227 172 (A)--V 2.14806 3.53608 173 (A)--V 2.18826 3.62578 174 (A)--V 2.25990 3.74156 175 (A)--V 2.27640 3.58247 176 (A)--V 2.28639 3.59697 177 (A)--V 2.31170 3.58810 178 (A)--V 2.31958 3.62265 179 (A)--V 2.34713 3.73914 180 (A)--V 2.38402 3.84193 181 (A)--V 2.38970 3.80387 182 (A)--V 2.40898 3.78567 183 (A)--V 2.42233 3.82471 184 (A)--V 2.46744 3.88561 185 (A)--V 2.49286 3.77139 186 (A)--V 2.55108 4.05410 187 (A)--V 2.58717 4.12293 188 (A)--V 2.60196 4.05904 189 (A)--V 2.62140 4.26171 190 (A)--V 2.64275 4.29468 191 (A)--V 2.65635 3.99633 192 (A)--V 2.67456 4.35433 193 (A)--V 2.71549 4.31934 194 (A)--V 2.74854 4.54081 195 (A)--V 2.77874 4.62939 196 (A)--V 2.78783 4.64847 197 (A)--V 2.87480 4.56768 198 (A)--V 2.88690 4.59773 199 (A)--V 2.89712 4.64978 200 (A)--V 2.96258 4.70570 201 (A)--V 2.98493 5.12566 202 (A)--V 3.10440 4.74864 203 (A)--V 3.11281 4.99119 204 (A)--V 3.40985 5.26765 205 (A)--V 3.79515 10.05083 206 (A)--V 3.88876 10.49009 207 (A)--V 3.93346 10.67647 208 (A)--V 4.10151 10.23388 209 (A)--V 4.11303 10.20863 210 (A)--V 4.16296 10.42290 211 (A)--V 4.19337 10.70364 212 (A)--V 4.29022 10.77906 213 (A)--V 4.33080 10.19997 214 (A)--V 4.35903 10.52499 215 (A)--V 4.48347 10.36039 216 (A)--V 4.64410 10.71113 217 (A)--V 4.74980 10.55606 Total kinetic energy from orbitals= 6.242596778441D+02 Exact polarizability: 152.359 4.111 108.001 -11.982 9.246 60.535 Approx polarizability: 209.506 1.788 187.906 -23.906 22.279 94.532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001190 0.000002682 0.000000786 2 6 -0.000000859 -0.000001677 0.000001142 3 6 0.000001927 0.000001846 -0.000000944 4 6 0.000000685 -0.000007031 -0.000001100 5 6 -0.000000618 0.000001725 -0.000000895 6 6 -0.000000330 0.000000121 -0.000002738 7 1 0.000000931 0.000000222 -0.000000564 8 1 0.000002101 0.000000552 -0.000001377 9 1 0.000000070 0.000000307 -0.000001280 10 1 -0.000000919 -0.000000327 -0.000000480 11 6 0.000002794 0.000000429 -0.000002492 12 1 -0.000000341 -0.000000029 0.000000097 13 6 -0.000004953 0.000002755 0.000000870 14 1 0.000000498 -0.000000286 0.000002347 15 1 -0.000001007 -0.000001923 0.000001018 16 7 -0.000000028 0.000001166 -0.000000191 17 1 -0.000001118 -0.000001729 0.000001709 18 1 -0.000000689 -0.000002139 0.000001331 19 6 -0.000001335 -0.000001298 0.000002839 20 8 -0.000000655 0.000000086 0.000001843 21 8 0.000000800 -0.000000732 0.000000652 22 1 -0.000000392 0.000002659 0.000001957 23 8 0.000002211 0.000003334 -0.000002708 24 1 0.000000038 -0.000000713 -0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007031 RMS 0.000001768 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000003( 25) 0.000001( 49) 2 C -0.000001( 2) -0.000002( 26) 0.000001( 50) 3 C 0.000002( 3) 0.000002( 27) -0.000001( 51) 4 C 0.000001( 4) -0.000007( 28) -0.000001( 52) 5 C -0.000001( 5) 0.000002( 29) -0.000001( 53) 6 C 0.000000( 6) 0.000000( 30) -0.000003( 54) 7 H 0.000001( 7) 0.000000( 31) -0.000001( 55) 8 H 0.000002( 8) 0.000001( 32) -0.000001( 56) 9 H 0.000000( 9) 0.000000( 33) -0.000001( 57) 10 H -0.000001( 10) 0.000000( 34) 0.000000( 58) 11 C 0.000003( 11) 0.000000( 35) -0.000002( 59) 12 H 0.000000( 12) 0.000000( 36) 0.000000( 60) 13 C -0.000005( 13) 0.000003( 37) 0.000001( 61) 14 H 0.000000( 14) 0.000000( 38) 0.000002( 62) 15 H -0.000001( 15) -0.000002( 39) 0.000001( 63) 16 N 0.000000( 16) 0.000001( 40) 0.000000( 64) 17 H -0.000001( 17) -0.000002( 41) 0.000002( 65) 18 H -0.000001( 18) -0.000002( 42) 0.000001( 66) 19 C -0.000001( 19) -0.000001( 43) 0.000003( 67) 20 O -0.000001( 20) 0.000000( 44) 0.000002( 68) 21 O 0.000001( 21) -0.000001( 45) 0.000001( 69) 22 H 0.000000( 22) 0.000003( 46) 0.000002( 70) 23 O 0.000002( 23) 0.000003( 47) -0.000003( 71) 24 H 0.000000( 24) -0.000001( 48) -0.000002( 72) ------------------------------------------------------------------------ Internal Forces: Max 0.000007031 RMS 0.000001768 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. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 760.8783907245 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 217 RedAO= T NBF= 217 NBsUse= 217 1.00D-06 NBFU= 217 The nuclear repulsion energy is now 760.8783907245 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) = -630.005478882 A.U. after 10 cycles Convg = 0.9065D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 217 NBasis= 217 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 217 NOA= 48 NOB= 48 NVA= 169 NVB= 169 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. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 107.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21118 -19.17420 -19.15221 -14.31533 -10.32957 Alpha occ. eigenvalues -- -10.24831 -10.23391 -10.19894 -10.19387 -10.19300 Alpha occ. eigenvalues -- -10.19129 -10.19010 -10.18444 -1.11856 -1.05436 Alpha occ. eigenvalues -- -1.02810 -0.89499 -0.85169 -0.77622 -0.74789 Alpha occ. eigenvalues -- -0.72896 -0.66999 -0.62219 -0.59843 -0.58327 Alpha occ. eigenvalues -- -0.54250 -0.53017 -0.49652 -0.48763 -0.47391 Alpha occ. eigenvalues -- -0.45537 -0.44625 -0.43845 -0.42871 -0.42187 Alpha occ. eigenvalues -- -0.41882 -0.39973 -0.39618 -0.38532 -0.36270 Alpha occ. eigenvalues -- -0.35261 -0.33661 -0.33148 -0.32574 -0.28814 Alpha occ. eigenvalues -- -0.25324 -0.24023 -0.21559 Alpha virt. eigenvalues -- -0.00790 -0.00262 0.01715 0.05980 0.07557 Alpha virt. eigenvalues -- 0.08896 0.10975 0.11942 0.13259 0.15061 Alpha virt. eigenvalues -- 0.16234 0.16946 0.17737 0.18123 0.19843 Alpha virt. eigenvalues -- 0.21300 0.21746 0.24236 0.26319 0.26653 Alpha virt. eigenvalues -- 0.31895 0.32787 0.33909 0.34709 0.36060 Alpha virt. eigenvalues -- 0.36324 0.49123 0.50286 0.52626 0.52858 Alpha virt. eigenvalues -- 0.53182 0.54114 0.54899 0.58291 0.59126 Alpha virt. eigenvalues -- 0.59329 0.60313 0.60682 0.61413 0.61906 Alpha virt. eigenvalues -- 0.64334 0.65142 0.65697 0.66741 0.68933 Alpha virt. eigenvalues -- 0.69941 0.74020 0.75024 0.75243 0.76020 Alpha virt. eigenvalues -- 0.76498 0.80368 0.81441 0.82519 0.82958 Alpha virt. eigenvalues -- 0.83260 0.84309 0.86592 0.87691 0.89566 Alpha virt. eigenvalues -- 0.90249 0.92500 0.92941 0.94032 0.94764 Alpha virt. eigenvalues -- 0.95299 0.96277 0.97302 0.98005 1.01208 Alpha virt. eigenvalues -- 1.02509 1.03633 1.05619 1.06712 1.10088 Alpha virt. eigenvalues -- 1.14416 1.15441 1.17034 1.19130 1.21053 Alpha virt. eigenvalues -- 1.23838 1.25207 1.30263 1.33441 1.36446 Alpha virt. eigenvalues -- 1.36988 1.38749 1.41923 1.43580 1.44817 Alpha virt. eigenvalues -- 1.46476 1.47307 1.50136 1.51339 1.55902 Alpha virt. eigenvalues -- 1.56440 1.67493 1.69701 1.72761 1.73764 Alpha virt. eigenvalues -- 1.73870 1.77056 1.78737 1.79065 1.79773 Alpha virt. eigenvalues -- 1.81762 1.83293 1.86429 1.87516 1.88762 Alpha virt. eigenvalues -- 1.93148 1.93230 1.95075 1.96428 1.97329 Alpha virt. eigenvalues -- 1.97721 2.00781 2.04720 2.05789 2.07444 Alpha virt. eigenvalues -- 2.11359 2.13374 2.14229 2.14705 2.18359 Alpha virt. eigenvalues -- 2.26633 2.28016 2.28538 2.31478 2.31856 Alpha virt. eigenvalues -- 2.34431 2.38379 2.39403 2.40537 2.42240 Alpha virt. eigenvalues -- 2.46447 2.49952 2.55128 2.58825 2.60402 Alpha virt. eigenvalues -- 2.61936 2.64436 2.66070 2.67385 2.71111 Alpha virt. eigenvalues -- 2.75133 2.77732 2.78917 2.86795 2.89043 Alpha virt. eigenvalues -- 2.90112 2.96755 2.97768 3.09645 3.11869 Alpha virt. eigenvalues -- 3.41530 3.78962 3.88056 3.94369 4.10600 Alpha virt. eigenvalues -- 4.11830 4.15805 4.19310 4.28899 4.33552 Alpha virt. eigenvalues -- 4.35511 4.48775 4.63976 4.75517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.663298 0.544162 -0.030679 -0.031757 -0.025008 0.537090 2 C 0.544162 4.995537 0.464606 -0.006883 -0.042592 -0.033727 3 C -0.030679 0.464606 5.111272 0.503945 -0.068094 -0.045220 4 C -0.031757 -0.006883 0.503945 4.470246 0.539778 -0.016964 5 C -0.025008 -0.042592 -0.068094 0.539778 4.961480 0.518019 6 C 0.537090 -0.033727 -0.045220 -0.016964 0.518019 4.963430 7 H -0.047038 0.006341 0.000369 0.004481 -0.042627 0.355206 8 H 0.003752 0.000285 0.006668 -0.034403 0.347019 -0.039052 9 H 0.003464 -0.031853 0.344321 -0.043855 0.005025 0.000679 10 H -0.044955 0.350741 -0.039320 0.003261 0.000454 0.006165 11 C 0.364556 -0.057807 0.007504 0.000339 0.006491 -0.058946 12 H -0.032032 -0.004145 0.000175 0.000013 -0.000185 0.003821 13 C -0.040541 -0.003875 -0.000064 0.000021 0.000024 -0.003529 14 H -0.027092 0.004043 -0.000184 0.000011 0.000075 -0.006060 15 H -0.005213 0.000463 -0.000005 -0.000004 -0.000133 0.003039 16 N -0.010867 0.002323 -0.000075 0.000011 0.000020 -0.000604 17 H -0.000751 0.000419 0.000006 0.000000 -0.000001 0.000000 18 H 0.007609 0.010512 0.000200 -0.000065 -0.000130 0.000151 19 C 0.003506 -0.000059 0.000001 0.000000 0.000003 0.000062 20 O -0.000048 0.000000 0.000000 0.000000 0.000000 -0.000001 21 O -0.000036 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000264 0.004427 -0.059455 0.289719 -0.051223 0.002897 24 H -0.000034 0.000603 -0.004558 -0.030428 0.006231 -0.000176 7 8 9 10 11 12 1 C -0.047038 0.003752 0.003464 -0.044955 0.364556 -0.032032 2 C 0.006341 0.000285 -0.031853 0.350741 -0.057807 -0.004145 3 C 0.000369 0.006668 0.344321 -0.039320 0.007504 0.000175 4 C 0.004481 -0.034403 -0.043855 0.003261 0.000339 0.000013 5 C -0.042627 0.347019 0.005025 0.000454 0.006491 -0.000185 6 C 0.355206 -0.039052 0.000679 0.006165 -0.058946 0.003821 7 H 0.604907 -0.006023 0.000016 -0.000196 -0.009345 0.000034 8 H -0.006023 0.573862 -0.000177 0.000017 -0.000151 0.000002 9 H 0.000016 -0.000177 0.599195 -0.005828 -0.000174 -0.000009 10 H -0.000196 0.000017 -0.005828 0.605501 -0.009409 0.006205 11 C -0.009345 -0.000151 -0.000174 -0.009409 5.287506 0.349906 12 H 0.000034 0.000002 -0.000009 0.006205 0.349906 0.590942 13 C 0.000363 -0.000001 0.000000 0.000141 0.313501 -0.039908 14 H 0.004552 -0.000006 0.000003 0.000080 0.331552 -0.029634 15 H 0.001121 0.000003 0.000000 0.000041 -0.053181 0.006132 16 N 0.000043 0.000000 -0.000003 0.000747 -0.061551 -0.002073 17 H 0.000001 0.000000 0.000000 0.000384 -0.001194 0.003852 18 H 0.000001 0.000000 -0.000006 0.000541 -0.005495 0.000106 19 C -0.000059 0.000000 0.000000 -0.000044 -0.027008 -0.004358 20 O 0.000000 0.000000 0.000000 -0.000001 -0.004273 0.003036 21 O 0.000000 0.000000 0.000000 0.000000 0.000386 0.000112 22 H 0.000000 0.000000 0.000000 0.000000 -0.000400 -0.000059 23 O -0.000059 -0.001245 -0.005320 -0.000055 0.000000 0.000000 24 H 0.000006 -0.000307 0.006816 -0.000013 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.040541 -0.027092 -0.005213 -0.010867 -0.000751 0.007609 2 C -0.003875 0.004043 0.000463 0.002323 0.000419 0.010512 3 C -0.000064 -0.000184 -0.000005 -0.000075 0.000006 0.000200 4 C 0.000021 0.000011 -0.000004 0.000011 0.000000 -0.000065 5 C 0.000024 0.000075 -0.000133 0.000020 -0.000001 -0.000130 6 C -0.003529 -0.006060 0.003039 -0.000604 0.000000 0.000151 7 H 0.000363 0.004552 0.001121 0.000043 0.000001 0.000001 8 H -0.000001 -0.000006 0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000003 0.000000 -0.000003 0.000000 -0.000006 10 H 0.000141 0.000080 0.000041 0.000747 0.000384 0.000541 11 C 0.313501 0.331552 -0.053181 -0.061551 -0.001194 -0.005495 12 H -0.039908 -0.029634 0.006132 -0.002073 0.003852 0.000106 13 C 5.070234 -0.031580 0.361560 0.345524 -0.041721 -0.040467 14 H -0.031580 0.592256 0.000283 0.005174 -0.000008 0.000266 15 H 0.361560 0.000283 0.589209 -0.047785 0.006815 -0.000964 16 N 0.345524 0.005174 -0.047785 6.927864 0.302484 0.306285 17 H -0.041721 -0.000008 0.006815 0.302484 0.442425 -0.028524 18 H -0.040467 0.000266 -0.000964 0.306285 -0.028524 0.432878 19 C 0.297134 -0.002576 -0.030845 -0.039826 -0.011477 0.006149 20 O -0.075670 0.000021 0.002771 -0.007266 0.018098 0.000210 21 O -0.088194 0.004259 0.003561 0.001546 0.000455 -0.000087 22 H 0.010674 -0.000102 -0.000431 -0.000226 -0.000046 0.000009 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.003506 -0.000048 -0.000036 0.000012 0.000264 -0.000034 2 C -0.000059 0.000000 -0.000002 0.000000 0.004427 0.000603 3 C 0.000001 0.000000 0.000000 0.000000 -0.059455 -0.004558 4 C 0.000000 0.000000 0.000000 0.000000 0.289719 -0.030428 5 C 0.000003 0.000000 0.000000 0.000000 -0.051223 0.006231 6 C 0.000062 -0.000001 0.000001 0.000000 0.002897 -0.000176 7 H -0.000059 0.000000 0.000000 0.000000 -0.000059 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 -0.001245 -0.000307 9 H 0.000000 0.000000 0.000000 0.000000 -0.005320 0.006816 10 H -0.000044 -0.000001 0.000000 0.000000 -0.000055 -0.000013 11 C -0.027008 -0.004273 0.000386 -0.000400 0.000000 -0.000001 12 H -0.004358 0.003036 0.000112 -0.000059 0.000000 0.000000 13 C 0.297134 -0.075670 -0.088194 0.010674 0.000000 0.000000 14 H -0.002576 0.000021 0.004259 -0.000102 0.000000 0.000000 15 H -0.030845 0.002771 0.003561 -0.000431 0.000000 0.000000 16 N -0.039826 -0.007266 0.001546 -0.000226 0.000000 0.000000 17 H -0.011477 0.018098 0.000455 -0.000046 0.000000 0.000000 18 H 0.006149 0.000210 -0.000087 0.000009 0.000000 0.000000 19 C 4.387604 0.568348 0.273637 -0.006749 0.000000 0.000000 20 O 0.568348 8.042740 -0.085041 0.011566 0.000000 0.000000 21 O 0.273637 -0.085041 8.243848 0.212735 0.000000 0.000000 22 H -0.006749 0.011566 0.212735 0.369611 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 8.211566 0.243270 24 H 0.000000 0.000000 0.000000 0.000000 0.243270 0.365775 Mulliken atomic charges: 1 1 C 0.168337 2 C -0.203515 3 C -0.191411 4 C 0.352534 5 C -0.154625 6 C -0.186282 7 H 0.127906 8 H 0.149756 9 H 0.127706 10 H 0.125544 11 C -0.372808 12 H 0.148069 13 C -0.033624 14 H 0.154666 15 H 0.163562 16 N -0.721745 17 H 0.308786 18 H 0.310822 19 C 0.586559 20 O -0.474490 21 O -0.567182 22 H 0.403406 23 O -0.634786 24 H 0.412816 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168337 2 C -0.077971 3 C -0.063705 4 C 0.352534 5 C -0.004868 6 C -0.058377 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.070073 12 H 0.000000 13 C 0.129938 14 H 0.000000 15 H 0.000000 16 N -0.102137 17 H 0.000000 18 H 0.000000 19 C 0.586559 20 O -0.474490 21 O -0.163776 22 H 0.000000 23 O -0.221970 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.088463 2 C 0.038754 3 C -0.141458 4 C 0.606453 5 C -0.123545 6 C 0.052759 7 H 0.020095 8 H 0.042838 9 H 0.011649 10 H 0.018919 11 C 0.105927 12 H -0.035558 13 C 0.185366 14 H -0.043153 15 H -0.024510 16 N -0.486994 17 H 0.173271 18 H 0.173647 19 C 1.107532 20 O -0.737332 21 O -0.680004 22 H 0.273181 23 O -0.744715 24 H 0.295342 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.088463 2 C 0.057672 3 C -0.129809 4 C 0.606453 5 C -0.080707 6 C 0.072854 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.027216 12 H 0.000000 13 C 0.160857 14 H 0.000000 15 H 0.000000 16 N -0.140076 17 H 0.000000 18 H 0.000000 19 C 1.107532 20 O -0.737332 21 O -0.406824 22 H 0.000000 23 O -0.449373 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.5145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4215 Y= -0.1212 Z= -1.3972 Tot= 2.7984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0559 YY= -70.2509 ZZ= -79.9073 XY= 15.7961 XZ= -2.9172 YZ= 1.7012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6821 YY= 3.4871 ZZ= -6.1692 XY= 15.7961 XZ= -2.9172 YZ= 1.7012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4041 YYY= -5.7824 ZZZ= -3.0446 XYY= -12.4704 XXY= 1.3408 XXZ= -13.0178 XZZ= 6.1109 YZZ= 3.7379 YYZ= -0.6555 XYZ= -2.9029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3008.8177 YYYY= -459.7136 ZZZZ= -240.7268 XXXY= 433.2829 XXXZ= -12.9269 YYYX= 5.2281 YYYZ= 4.4416 ZZZX= -28.4375 ZZZY= 7.8972 XXYY= -594.5655 XXZZ= -627.8449 YYZZ= -123.6518 XXYZ= -16.4477 YYXZ= -16.3424 ZZXY= 16.1821 N-N= 7.608783907245D+02 E-N=-2.991204177089D+03 KE= 6.242590328760D+02 Exact polarizability: 153.216 4.147 107.950 -12.070 9.211 60.559 Approx polarizability: 211.015 1.836 187.651 -24.124 22.185 94.577 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210486 -0.000078978 0.000189477 2 6 -0.000150172 -0.000017277 0.000100189 3 6 0.000548502 -0.000603255 -0.000231512 4 6 -0.002925753 -0.000062352 0.000582966 5 6 0.000550560 0.000531829 0.000089090 6 6 -0.000163873 -0.000026899 0.000097972 7 1 -0.000036546 0.000157399 0.000000943 8 1 -0.000047884 -0.000106056 -0.000079504 9 1 0.000081148 0.000190016 -0.000023058 10 1 -0.000041253 -0.000133011 -0.000087538 11 6 -0.000244310 0.000086103 -0.000024010 12 1 0.000060656 -0.000099629 -0.000045372 13 6 0.000367854 0.000072963 -0.000303640 14 1 0.000057233 0.000104936 -0.000054511 15 1 -0.000080645 -0.000008938 -0.000062052 16 7 0.000736321 -0.000152946 0.000498622 17 1 -0.000474264 0.000006482 -0.000205227 18 1 -0.000127413 0.000153883 -0.000149136 19 6 -0.002806668 -0.000464093 0.000856381 20 8 0.001826362 -0.000161210 -0.000454734 21 8 0.001159276 0.000770602 -0.000067336 22 1 -0.000412264 -0.000209657 -0.000142159 23 8 0.003107385 0.000030418 -0.000519307 24 1 -0.000773768 0.000019671 0.000033458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107385 RMS 0.000717574 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. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 760.8783907245 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 217 RedAO= T NBF= 217 NBsUse= 217 1.00D-06 NBFU= 217 The nuclear repulsion energy is now 760.8783907245 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) = -630.002968382 A.U. after 10 cycles Convg = 0.9396D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 217 NBasis= 217 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 217 NOA= 48 NOB= 48 NVA= 169 NVB= 169 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. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 106.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19435 -19.19124 -19.13396 -14.30776 -10.31264 Alpha occ. eigenvalues -- -10.26179 -10.22556 -10.20327 -10.20269 -10.20091 Alpha occ. eigenvalues -- -10.20036 -10.19711 -10.19568 -1.09919 -1.07438 Alpha occ. eigenvalues -- -1.00919 -0.88806 -0.86089 -0.77927 -0.75912 Alpha occ. eigenvalues -- -0.72712 -0.66815 -0.63275 -0.60131 -0.57736 Alpha occ. eigenvalues -- -0.55635 -0.52125 -0.49633 -0.47870 -0.47595 Alpha occ. eigenvalues -- -0.45459 -0.44294 -0.43472 -0.43182 -0.42465 Alpha occ. eigenvalues -- -0.42022 -0.40738 -0.39498 -0.38679 -0.36111 Alpha occ. eigenvalues -- -0.35495 -0.34620 -0.33823 -0.31127 -0.27099 Alpha occ. eigenvalues -- -0.26371 -0.23709 -0.22336 Alpha virt. eigenvalues -- -0.01527 -0.00382 0.02125 0.05001 0.08159 Alpha virt. eigenvalues -- 0.08712 0.10954 0.11895 0.13167 0.14800 Alpha virt. eigenvalues -- 0.15472 0.16997 0.17405 0.18297 0.19186 Alpha virt. eigenvalues -- 0.21758 0.22312 0.23779 0.25341 0.27371 Alpha virt. eigenvalues -- 0.31526 0.32699 0.33392 0.34473 0.35281 Alpha virt. eigenvalues -- 0.37697 0.48511 0.49509 0.51726 0.52173 Alpha virt. eigenvalues -- 0.52562 0.54432 0.55090 0.58039 0.58329 Alpha virt. eigenvalues -- 0.58865 0.60147 0.60376 0.60992 0.61320 Alpha virt. eigenvalues -- 0.63289 0.64425 0.65903 0.67409 0.69322 Alpha virt. eigenvalues -- 0.70046 0.73576 0.74518 0.75098 0.75985 Alpha virt. eigenvalues -- 0.78211 0.80638 0.81688 0.82030 0.82457 Alpha virt. eigenvalues -- 0.83571 0.84832 0.85952 0.87311 0.88065 Alpha virt. eigenvalues -- 0.90238 0.92398 0.93255 0.94307 0.94866 Alpha virt. eigenvalues -- 0.95629 0.95917 0.97284 0.97883 1.00668 Alpha virt. eigenvalues -- 1.02175 1.04130 1.05887 1.07383 1.11512 Alpha virt. eigenvalues -- 1.14352 1.15232 1.16571 1.18840 1.21106 Alpha virt. eigenvalues -- 1.22901 1.24134 1.28854 1.34013 1.35520 Alpha virt. eigenvalues -- 1.37227 1.39708 1.41761 1.43713 1.44004 Alpha virt. eigenvalues -- 1.45524 1.47252 1.50209 1.50753 1.56651 Alpha virt. eigenvalues -- 1.56955 1.67053 1.71068 1.71718 1.72776 Alpha virt. eigenvalues -- 1.74426 1.77400 1.78883 1.79264 1.81052 Alpha virt. eigenvalues -- 1.82285 1.84139 1.85495 1.87933 1.89001 Alpha virt. eigenvalues -- 1.92461 1.92753 1.95014 1.96337 1.96701 Alpha virt. eigenvalues -- 1.98029 2.01012 2.04347 2.06070 2.06958 Alpha virt. eigenvalues -- 2.11017 2.12369 2.13660 2.15216 2.19311 Alpha virt. eigenvalues -- 2.25348 2.27248 2.28615 2.30937 2.32074 Alpha virt. eigenvalues -- 2.34950 2.37912 2.38907 2.41288 2.42392 Alpha virt. eigenvalues -- 2.46974 2.48711 2.54963 2.58616 2.59967 Alpha virt. eigenvalues -- 2.62232 2.64231 2.65216 2.67621 2.71953 Alpha virt. eigenvalues -- 2.74550 2.77695 2.79056 2.87940 2.88542 Alpha virt. eigenvalues -- 2.89331 2.95662 2.99348 3.10606 3.11330 Alpha virt. eigenvalues -- 3.40439 3.80051 3.89711 3.92316 4.09671 Alpha virt. eigenvalues -- 4.10764 4.16674 4.19448 4.29166 4.32585 Alpha virt. eigenvalues -- 4.36352 4.47924 4.64845 4.74445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.658316 0.544746 -0.030425 -0.032207 -0.024955 0.537563 2 C 0.544746 4.995095 0.463274 -0.007575 -0.042824 -0.035659 3 C -0.030425 0.463274 5.113366 0.507049 -0.066378 -0.045379 4 C -0.032207 -0.007575 0.507049 4.488661 0.542033 -0.017176 5 C -0.024955 -0.042824 -0.066378 0.542033 4.960962 0.517859 6 C 0.537563 -0.035659 -0.045379 -0.017176 0.517859 4.960763 7 H -0.043744 0.006369 0.000378 0.004503 -0.043765 0.356023 8 H 0.003833 0.000271 0.006758 -0.038057 0.345882 -0.038734 9 H 0.003511 -0.031264 0.342086 -0.047305 0.005038 0.000679 10 H -0.041906 0.351476 -0.040525 0.003261 0.000477 0.006186 11 C 0.364733 -0.056642 0.007346 0.000406 0.006334 -0.057347 12 H -0.033374 -0.004367 0.000213 0.000010 -0.000186 0.003899 13 C -0.039601 -0.003749 -0.000075 0.000022 0.000009 -0.003453 14 H -0.028001 0.004121 -0.000186 0.000009 0.000096 -0.006336 15 H -0.005814 0.000482 -0.000001 -0.000005 -0.000128 0.003064 16 N -0.010845 0.002713 -0.000076 0.000011 0.000019 -0.000628 17 H -0.000796 0.000401 0.000007 0.000000 -0.000001 0.000003 18 H 0.006645 0.010056 0.000215 -0.000062 -0.000114 0.000174 19 C 0.003493 -0.000059 0.000001 0.000000 0.000003 0.000052 20 O -0.000042 0.000000 0.000000 0.000000 0.000000 -0.000001 21 O -0.000031 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000256 0.004447 -0.060053 0.281416 -0.050281 0.002834 24 H -0.000036 0.000601 -0.004354 -0.032356 0.006225 -0.000168 7 8 9 10 11 12 1 C -0.043744 0.003833 0.003511 -0.041906 0.364733 -0.033374 2 C 0.006369 0.000271 -0.031264 0.351476 -0.056642 -0.004367 3 C 0.000378 0.006758 0.342086 -0.040525 0.007346 0.000213 4 C 0.004503 -0.038057 -0.047305 0.003261 0.000406 0.000010 5 C -0.043765 0.345882 0.005038 0.000477 0.006334 -0.000186 6 C 0.356023 -0.038734 0.000679 0.006186 -0.057347 0.003899 7 H 0.592971 -0.006069 0.000016 -0.000189 -0.008929 0.000036 8 H -0.006069 0.590428 -0.000185 0.000017 -0.000152 0.000002 9 H 0.000016 -0.000185 0.616435 -0.005872 -0.000177 -0.000009 10 H -0.000189 0.000017 -0.005872 0.595145 -0.008929 0.006023 11 C -0.008929 -0.000152 -0.000177 -0.008929 5.285896 0.351285 12 H 0.000036 0.000002 -0.000009 0.006023 0.351285 0.582883 13 C 0.000434 -0.000001 0.000000 0.000170 0.314394 -0.038118 14 H 0.004383 -0.000005 0.000003 0.000081 0.332655 -0.029047 15 H 0.001074 0.000003 0.000000 0.000044 -0.054623 0.006075 16 N 0.000041 0.000000 -0.000003 0.000812 -0.061395 -0.001992 17 H 0.000001 0.000000 0.000000 0.000384 -0.001220 0.003842 18 H 0.000000 0.000000 -0.000007 0.000527 -0.006173 0.000069 19 C -0.000058 0.000000 0.000000 -0.000044 -0.028503 -0.003951 20 O 0.000000 0.000000 0.000000 -0.000001 -0.004257 0.003116 21 O 0.000001 0.000000 0.000000 0.000000 0.000405 0.000122 22 H 0.000000 0.000000 0.000000 0.000000 -0.000359 -0.000060 23 O -0.000059 -0.001213 -0.005590 -0.000054 0.000000 0.000000 24 H 0.000006 -0.000341 0.007374 -0.000014 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.039601 -0.028001 -0.005814 -0.010845 -0.000796 0.006645 2 C -0.003749 0.004121 0.000482 0.002713 0.000401 0.010056 3 C -0.000075 -0.000186 -0.000001 -0.000076 0.000007 0.000215 4 C 0.000022 0.000009 -0.000005 0.000011 0.000000 -0.000062 5 C 0.000009 0.000096 -0.000128 0.000019 -0.000001 -0.000114 6 C -0.003453 -0.006336 0.003064 -0.000628 0.000003 0.000174 7 H 0.000434 0.004383 0.001074 0.000041 0.000001 0.000000 8 H -0.000001 -0.000005 0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000003 0.000000 -0.000003 0.000000 -0.000007 10 H 0.000170 0.000081 0.000044 0.000812 0.000384 0.000527 11 C 0.314394 0.332655 -0.054623 -0.061395 -0.001220 -0.006173 12 H -0.038118 -0.029047 0.006075 -0.001992 0.003842 0.000069 13 C 5.066572 -0.029137 0.361352 0.347211 -0.041682 -0.041217 14 H -0.029137 0.583564 0.000340 0.005126 -0.000008 0.000254 15 H 0.361352 0.000340 0.590329 -0.047660 0.006743 -0.000923 16 N 0.347211 0.005126 -0.047660 6.920459 0.303219 0.304942 17 H -0.041682 -0.000008 0.006743 0.303219 0.435838 -0.028965 18 H -0.041217 0.000254 -0.000923 0.304942 -0.028965 0.447067 19 C 0.298342 -0.002746 -0.029301 -0.040033 -0.010522 0.006142 20 O -0.075528 0.000009 0.002702 -0.007246 0.018517 0.000226 21 O -0.090234 0.004553 0.003863 0.001525 0.000472 -0.000089 22 H 0.010398 -0.000124 -0.000417 -0.000212 -0.000045 0.000008 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.003493 -0.000042 -0.000031 0.000011 0.000256 -0.000036 2 C -0.000059 0.000000 -0.000002 0.000000 0.004447 0.000601 3 C 0.000001 0.000000 0.000000 0.000000 -0.060053 -0.004354 4 C 0.000000 0.000000 0.000000 0.000000 0.281416 -0.032356 5 C 0.000003 0.000000 0.000000 0.000000 -0.050281 0.006225 6 C 0.000052 -0.000001 0.000001 0.000000 0.002834 -0.000168 7 H -0.000058 0.000000 0.000001 0.000000 -0.000059 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 -0.001213 -0.000341 9 H 0.000000 0.000000 0.000000 0.000000 -0.005590 0.007374 10 H -0.000044 -0.000001 0.000000 0.000000 -0.000054 -0.000014 11 C -0.028503 -0.004257 0.000405 -0.000359 0.000000 -0.000001 12 H -0.003951 0.003116 0.000122 -0.000060 0.000000 0.000000 13 C 0.298342 -0.075528 -0.090234 0.010398 0.000000 0.000000 14 H -0.002746 0.000009 0.004553 -0.000124 0.000000 0.000000 15 H -0.029301 0.002702 0.003863 -0.000417 0.000000 0.000000 16 N -0.040033 -0.007246 0.001525 -0.000212 0.000000 0.000000 17 H -0.010522 0.018517 0.000472 -0.000045 0.000000 0.000000 18 H 0.006142 0.000226 -0.000089 0.000008 0.000000 0.000000 19 C 4.375683 0.570139 0.277070 -0.006953 0.000000 0.000000 20 O 0.570139 8.028725 -0.084715 0.010676 0.000000 0.000000 21 O 0.277070 -0.084715 8.239073 0.217654 0.000000 0.000000 22 H -0.006953 0.010676 0.217654 0.353254 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 8.233105 0.241839 24 H 0.000000 0.000000 0.000000 0.000000 0.241839 0.377614 Mulliken atomic charges: 1 1 C 0.168668 2 C -0.201910 3 C -0.193240 4 C 0.347364 5 C -0.156306 6 C -0.184220 7 H 0.136577 8 H 0.137562 9 H 0.115271 10 H 0.132930 11 C -0.374748 12 H 0.153528 13 C -0.036111 14 H 0.160397 15 H 0.162801 16 N -0.715988 17 H 0.313813 18 H 0.301222 19 C 0.591246 20 O -0.462321 21 O -0.569668 22 H 0.416167 23 O -0.646646 24 H 0.403612 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168668 2 C -0.068980 3 C -0.077968 4 C 0.347364 5 C -0.018744 6 C -0.047644 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.060824 12 H 0.000000 13 C 0.126691 14 H 0.000000 15 H 0.000000 16 N -0.100954 17 H 0.000000 18 H 0.000000 19 C 0.591246 20 O -0.462321 21 O -0.153501 22 H 0.000000 23 O -0.243034 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.054380 2 C 0.028820 3 C -0.131157 4 C 0.583660 5 C -0.114511 6 C 0.043069 7 H 0.026649 8 H 0.032924 9 H 0.000960 10 H 0.024428 11 C 0.070078 12 H -0.029551 13 C 0.205457 14 H -0.035368 15 H -0.027287 16 N -0.481086 17 H 0.179875 18 H 0.159670 19 C 1.101881 20 O -0.719697 21 O -0.689339 22 H 0.292095 23 O -0.748258 24 H 0.281069 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.054380 2 C 0.053247 3 C -0.130197 4 C 0.583660 5 C -0.081587 6 C 0.069718 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.005158 12 H 0.000000 13 C 0.178171 14 H 0.000000 15 H 0.000000 16 N -0.141541 17 H 0.000000 18 H 0.000000 19 C 1.101881 20 O -0.719697 21 O -0.397245 22 H 0.000000 23 O -0.467189 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3323.4294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9575 Y= -0.0818 Z= -1.5123 Tot= 1.7918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3932 YY= -70.1976 ZZ= -79.8539 XY= 15.7209 XZ= -2.8621 YZ= 1.6487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7551 YY= 3.9506 ZZ= -5.7057 XY= 15.7209 XZ= -2.8621 YZ= 1.6487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7713 YYY= -5.5948 ZZZ= -3.3249 XYY= -9.8539 XXY= 2.2379 XXZ= -14.0790 XZZ= 7.2358 YZZ= 3.7205 YYZ= -0.8801 XYZ= -2.8213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3040.1314 YYYY= -459.6697 ZZZZ= -240.4099 XXXY= 433.2825 XXXZ= -11.1783 YYYX= 5.3148 YYYZ= 4.0957 ZZZX= -28.3078 ZZZY= 7.8317 XXYY= -596.1833 XXZZ= -628.6049 YYZZ= -123.5656 XXYZ= -17.8383 YYXZ= -16.2726 ZZXY= 16.0917 N-N= 7.608783907245D+02 E-N=-2.991162387166D+03 KE= 6.242604150223D+02 Exact polarizability: 151.766 4.076 108.061 -11.881 9.276 60.519 Approx polarizability: 208.417 1.736 188.172 -23.679 22.363 94.508 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291680 0.000090959 -0.000203450 2 6 0.000121283 -0.000024963 -0.000096752 3 6 -0.000525470 0.000586714 0.000222909 4 6 0.002889206 0.000047456 -0.000582903 5 6 -0.000526756 -0.000505971 -0.000086452 6 6 0.000137858 0.000050964 -0.000074865 7 1 0.000042868 -0.000153782 0.000001103 8 1 0.000034990 0.000111483 0.000084501 9 1 -0.000094061 -0.000200713 0.000023232 10 1 0.000049022 0.000130509 0.000085722 11 6 0.000170097 -0.000084645 -0.000024339 12 1 -0.000053324 0.000091301 0.000046868 13 6 -0.000335285 -0.000073420 0.000367754 14 1 -0.000048066 -0.000094630 0.000055771 15 1 0.000079424 0.000013705 0.000053761 16 7 -0.000718509 0.000165360 -0.000500338 17 1 0.000485391 -0.000010200 0.000196877 18 1 0.000101384 -0.000156327 0.000141328 19 6 0.002795270 0.000477100 -0.000843164 20 8 -0.001794376 0.000138221 0.000436070 21 8 -0.001185729 -0.000760430 0.000071519 22 1 0.000446945 0.000213788 0.000128777 23 8 -0.003119067 -0.000006029 0.000531468 24 1 0.000755226 -0.000046451 -0.000035398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119067 RMS 0.000713727 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. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 760.8783907245 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 217 RedAO= T NBF= 217 NBsUse= 217 1.00D-06 NBFU= 217 The nuclear repulsion energy is now 760.8783907245 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) = -630.004219792 A.U. after 10 cycles Convg = 0.7099D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 217 NBasis= 217 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 217 NOA= 48 NOB= 48 NVA= 169 NVB= 169 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. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 106.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20298 -19.18403 -19.14278 -14.30888 -10.32108 Alpha occ. eigenvalues -- -10.25513 -10.22952 -10.19765 -10.19749 -10.19736 Alpha occ. eigenvalues -- -10.19680 -10.19548 -10.19217 -1.10992 -1.06410 Alpha occ. eigenvalues -- -1.01891 -0.88971 -0.85634 -0.77730 -0.75365 Alpha occ. eigenvalues -- -0.72790 -0.66951 -0.62738 -0.59893 -0.58227 Alpha occ. eigenvalues -- -0.54933 -0.52488 -0.49314 -0.48471 -0.47565 Alpha occ. eigenvalues -- -0.45483 -0.44343 -0.43522 -0.43001 -0.42566 Alpha occ. eigenvalues -- -0.41735 -0.40571 -0.39164 -0.39028 -0.36202 Alpha occ. eigenvalues -- -0.35429 -0.34196 -0.33314 -0.32116 -0.27918 Alpha occ. eigenvalues -- -0.25857 -0.23614 -0.22007 Alpha virt. eigenvalues -- -0.01049 -0.00274 0.01731 0.06522 0.06961 Alpha virt. eigenvalues -- 0.08787 0.11106 0.11904 0.13263 0.14875 Alpha virt. eigenvalues -- 0.15902 0.16839 0.17718 0.18303 0.19390 Alpha virt. eigenvalues -- 0.21548 0.22194 0.23939 0.25793 0.27054 Alpha virt. eigenvalues -- 0.31728 0.32889 0.33667 0.34293 0.35712 Alpha virt. eigenvalues -- 0.37032 0.48814 0.49888 0.52220 0.52550 Alpha virt. eigenvalues -- 0.52858 0.54456 0.54730 0.58222 0.58648 Alpha virt. eigenvalues -- 0.59058 0.60446 0.60710 0.61038 0.61374 Alpha virt. eigenvalues -- 0.63816 0.64762 0.66225 0.66599 0.69222 Alpha virt. eigenvalues -- 0.69972 0.74370 0.74767 0.74903 0.75913 Alpha virt. eigenvalues -- 0.77075 0.80641 0.81670 0.82520 0.82550 Alpha virt. eigenvalues -- 0.83677 0.84382 0.86199 0.87556 0.88853 Alpha virt. eigenvalues -- 0.90204 0.92743 0.92974 0.94151 0.95144 Alpha virt. eigenvalues -- 0.95331 0.95713 0.97207 0.97983 1.00904 Alpha virt. eigenvalues -- 1.02654 1.03790 1.06309 1.06525 1.10922 Alpha virt. eigenvalues -- 1.14725 1.14939 1.16753 1.19105 1.20941 Alpha virt. eigenvalues -- 1.23375 1.24648 1.29564 1.33744 1.36148 Alpha virt. eigenvalues -- 1.36971 1.39218 1.41841 1.43691 1.44368 Alpha virt. eigenvalues -- 1.45992 1.47179 1.50316 1.50851 1.56287 Alpha virt. eigenvalues -- 1.56737 1.67317 1.70288 1.72666 1.72828 Alpha virt. eigenvalues -- 1.74137 1.77384 1.78785 1.79113 1.80391 Alpha virt. eigenvalues -- 1.81975 1.83716 1.86041 1.87703 1.88850 Alpha virt. eigenvalues -- 1.92807 1.93036 1.95016 1.96434 1.97066 Alpha virt. eigenvalues -- 1.97691 2.00915 2.04631 2.05947 2.07162 Alpha virt. eigenvalues -- 2.11206 2.12850 2.14100 2.14885 2.18871 Alpha virt. eigenvalues -- 2.25963 2.27625 2.28637 2.31165 2.31983 Alpha virt. eigenvalues -- 2.34676 2.38428 2.38958 2.40962 2.42256 Alpha virt. eigenvalues -- 2.46726 2.49274 2.55156 2.58702 2.60231 Alpha virt. eigenvalues -- 2.62131 2.64290 2.65613 2.67471 2.71579 Alpha virt. eigenvalues -- 2.74821 2.77825 2.78762 2.87479 2.88678 Alpha virt. eigenvalues -- 2.89702 2.96257 2.98577 3.10420 3.11261 Alpha virt. eigenvalues -- 3.40965 3.79665 3.88829 3.93342 4.10128 Alpha virt. eigenvalues -- 4.11298 4.16301 4.19345 4.29011 4.33061 Alpha virt. eigenvalues -- 4.35890 4.48333 4.64418 4.74964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.660743 0.543559 -0.030496 -0.032040 -0.024754 0.538255 2 C 0.543559 4.993620 0.464292 -0.007201 -0.042900 -0.034570 3 C -0.030496 0.464292 5.108164 0.505113 -0.066854 -0.045527 4 C -0.032040 -0.007201 0.505113 4.477612 0.541826 -0.016855 5 C -0.024754 -0.042900 -0.066854 0.541826 4.964481 0.517419 6 C 0.538255 -0.034570 -0.045527 -0.016855 0.517419 4.964608 7 H -0.045685 0.006523 0.000334 0.004606 -0.045016 0.354093 8 H 0.003904 0.000239 0.006881 -0.036415 0.344912 -0.040552 9 H 0.003388 -0.030274 0.345073 -0.045045 0.004916 0.000705 10 H -0.043153 0.352561 -0.038334 0.003164 0.000499 0.006036 11 C 0.365192 -0.057155 0.007402 0.000372 0.006445 -0.058364 12 H -0.032278 -0.004153 0.000197 0.000010 -0.000181 0.003842 13 C -0.040262 -0.003739 -0.000070 0.000022 0.000016 -0.003515 14 H -0.028061 0.004148 -0.000190 0.000011 0.000082 -0.006382 15 H -0.005557 0.000478 -0.000003 -0.000005 -0.000132 0.003053 16 N -0.010767 0.002599 -0.000076 0.000011 0.000019 -0.000616 17 H -0.000766 0.000403 0.000006 0.000000 -0.000001 0.000001 18 H 0.007019 0.009981 0.000207 -0.000061 -0.000119 0.000163 19 C 0.003514 -0.000059 0.000001 0.000000 0.000003 0.000058 20 O -0.000046 0.000000 0.000000 0.000000 0.000000 -0.000001 21 O -0.000032 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000258 0.004450 -0.059512 0.285537 -0.051011 0.002884 24 H -0.000037 0.000603 -0.004200 -0.031186 0.006156 -0.000165 7 8 9 10 11 12 1 C -0.045685 0.003904 0.003388 -0.043153 0.365192 -0.032278 2 C 0.006523 0.000239 -0.030274 0.352561 -0.057155 -0.004153 3 C 0.000334 0.006881 0.345073 -0.038334 0.007402 0.000197 4 C 0.004606 -0.036415 -0.045045 0.003164 0.000372 0.000010 5 C -0.045016 0.344912 0.004916 0.000499 0.006445 -0.000181 6 C 0.354093 -0.040552 0.000705 0.006036 -0.058364 0.003842 7 H 0.612067 -0.006282 0.000016 -0.000193 -0.009473 0.000032 8 H -0.006282 0.594853 -0.000180 0.000017 -0.000154 0.000002 9 H 0.000016 -0.000180 0.594617 -0.005620 -0.000173 -0.000009 10 H -0.000193 0.000017 -0.005620 0.588319 -0.008932 0.005938 11 C -0.009473 -0.000154 -0.000173 -0.008932 5.290312 0.351743 12 H 0.000032 0.000002 -0.000009 0.005938 0.351743 0.580417 13 C 0.000419 -0.000001 0.000000 0.000162 0.312331 -0.038432 14 H 0.004638 -0.000006 0.000003 0.000086 0.329330 -0.029517 15 H 0.001124 0.000003 0.000000 0.000042 -0.055160 0.006121 16 N 0.000043 0.000000 -0.000003 0.000776 -0.061476 -0.001937 17 H 0.000001 0.000000 0.000000 0.000366 -0.001201 0.003736 18 H 0.000000 0.000000 -0.000007 0.000512 -0.005921 0.000075 19 C -0.000061 0.000000 0.000000 -0.000043 -0.027761 -0.004118 20 O 0.000000 0.000000 0.000000 -0.000001 -0.004303 0.003049 21 O 0.000001 0.000000 0.000000 0.000000 0.000461 0.000119 22 H 0.000000 0.000000 0.000000 0.000000 -0.000392 -0.000060 23 O -0.000060 -0.001214 -0.005383 -0.000054 0.000000 0.000000 24 H 0.000006 -0.000331 0.006898 -0.000013 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.040262 -0.028061 -0.005557 -0.010767 -0.000766 0.007019 2 C -0.003739 0.004148 0.000478 0.002599 0.000403 0.009981 3 C -0.000070 -0.000190 -0.000003 -0.000076 0.000006 0.000207 4 C 0.000022 0.000011 -0.000005 0.000011 0.000000 -0.000061 5 C 0.000016 0.000082 -0.000132 0.000019 -0.000001 -0.000119 6 C -0.003515 -0.006382 0.003053 -0.000616 0.000001 0.000163 7 H 0.000419 0.004638 0.001124 0.000043 0.000001 0.000000 8 H -0.000001 -0.000006 0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000003 0.000000 -0.000003 0.000000 -0.000007 10 H 0.000162 0.000086 0.000042 0.000776 0.000366 0.000512 11 C 0.312331 0.329330 -0.055160 -0.061476 -0.001201 -0.005921 12 H -0.038432 -0.029517 0.006121 -0.001937 0.003736 0.000075 13 C 5.066585 -0.030422 0.360352 0.349003 -0.041366 -0.040698 14 H -0.030422 0.598511 0.000435 0.005202 -0.000007 0.000261 15 H 0.360352 0.000435 0.598574 -0.048134 0.006754 -0.000915 16 N 0.349003 0.005202 -0.048134 6.917967 0.304552 0.306336 17 H -0.041366 -0.000007 0.006754 0.304552 0.432088 -0.028322 18 H -0.040698 0.000261 -0.000915 0.306336 -0.028322 0.437198 19 C 0.297150 -0.002761 -0.030645 -0.040341 -0.010883 0.006151 20 O -0.075237 0.000019 0.002763 -0.007159 0.017839 0.000221 21 O -0.089160 0.004431 0.003764 0.001530 0.000457 -0.000087 22 H 0.010607 -0.000112 -0.000432 -0.000221 -0.000045 0.000009 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.003514 -0.000046 -0.000032 0.000012 0.000258 -0.000037 2 C -0.000059 0.000000 -0.000002 0.000000 0.004450 0.000603 3 C 0.000001 0.000000 0.000000 0.000000 -0.059512 -0.004200 4 C 0.000000 0.000000 0.000000 0.000000 0.285537 -0.031186 5 C 0.000003 0.000000 0.000000 0.000000 -0.051011 0.006156 6 C 0.000058 -0.000001 0.000001 0.000000 0.002884 -0.000165 7 H -0.000061 0.000000 0.000001 0.000000 -0.000060 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 -0.001214 -0.000331 9 H 0.000000 0.000000 0.000000 0.000000 -0.005383 0.006898 10 H -0.000043 -0.000001 0.000000 0.000000 -0.000054 -0.000013 11 C -0.027761 -0.004303 0.000461 -0.000392 0.000000 -0.000001 12 H -0.004118 0.003049 0.000119 -0.000060 0.000000 0.000000 13 C 0.297150 -0.075237 -0.089160 0.010607 0.000000 0.000000 14 H -0.002761 0.000019 0.004431 -0.000112 0.000000 0.000000 15 H -0.030645 0.002763 0.003764 -0.000432 0.000000 0.000000 16 N -0.040341 -0.007159 0.001530 -0.000221 0.000000 0.000000 17 H -0.010883 0.017839 0.000457 -0.000045 0.000000 0.000000 18 H 0.006151 0.000221 -0.000087 0.000009 0.000000 0.000000 19 C 4.386654 0.570704 0.270789 -0.006798 0.000000 0.000000 20 O 0.570704 8.028096 -0.085023 0.011521 0.000000 0.000000 21 O 0.270789 -0.085023 8.251943 0.214247 0.000000 0.000000 22 H -0.006798 0.011521 0.214247 0.364012 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 8.224321 0.243531 24 H 0.000000 0.000000 0.000000 0.000000 0.243531 0.367206 Mulliken atomic charges: 1 1 C 0.168092 2 C -0.203405 3 C -0.192408 4 C 0.350525 5 C -0.155808 6 C -0.184573 7 H 0.122868 8 H 0.134323 9 H 0.131077 10 H 0.137864 11 C -0.373124 12 H 0.155405 13 C -0.033743 14 H 0.150303 15 H 0.157521 16 N -0.717309 17 H 0.316388 18 H 0.307997 19 C 0.588448 20 O -0.462440 21 O -0.573438 22 H 0.407654 23 O -0.643748 24 H 0.411531 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168092 2 C -0.065541 3 C -0.061332 4 C 0.350525 5 C -0.021485 6 C -0.061704 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.067416 12 H 0.000000 13 C 0.123779 14 H 0.000000 15 H 0.000000 16 N -0.092924 17 H 0.000000 18 H 0.000000 19 C 0.588448 20 O -0.462440 21 O -0.165784 22 H 0.000000 23 O -0.232217 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.071976 2 C 0.035576 3 C -0.134969 4 C 0.594991 5 C -0.120385 6 C 0.047067 7 H 0.016726 8 H 0.030481 9 H 0.013710 10 H 0.027589 11 C 0.087263 12 H -0.029442 13 C 0.200320 14 H -0.045226 15 H -0.030651 16 N -0.484462 17 H 0.181316 18 H 0.168105 19 C 1.100869 20 O -0.720355 21 O -0.687625 22 H 0.278873 23 O -0.750731 24 H 0.292934 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071976 2 C 0.063164 3 C -0.121259 4 C 0.594991 5 C -0.089904 6 C 0.063794 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.012596 12 H 0.000000 13 C 0.169669 14 H 0.000000 15 H 0.000000 16 N -0.135041 17 H 0.000000 18 H 0.000000 19 C 1.100869 20 O -0.720355 21 O -0.408752 22 H 0.000000 23 O -0.457797 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.9224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7074 Y= -0.6202 Z= -1.4993 Tot= 2.3554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6630 YY= -70.2475 ZZ= -79.8524 XY= 15.9284 XZ= -2.7646 YZ= 1.7052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2580 YY= 3.6735 ZZ= -5.9314 XY= 15.9284 XZ= -2.7646 YZ= 1.7052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3788 YYY= -8.0986 ZZZ= -3.2960 XYY= -11.1547 XXY= -2.0140 XXZ= -13.8943 XZZ= 6.6568 YZZ= 3.2009 YYZ= -0.9250 XYZ= -2.8959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3022.7345 YYYY= -460.0274 ZZZZ= -240.3871 XXXY= 434.5896 XXXZ= -10.9524 YYYX= 6.7753 YYYZ= 4.3005 ZZZX= -28.0751 ZZZY= 7.9531 XXYY= -595.5895 XXZZ= -628.1558 YYZZ= -123.4484 XXYZ= -17.1700 YYXZ= -15.5000 ZZXY= 16.2353 N-N= 7.608783907245D+02 E-N=-2.991188612337D+03 KE= 6.242599699398D+02 Exact polarizability: 152.398 4.056 108.008 -12.014 9.201 60.567 Approx polarizability: 209.567 1.672 187.908 -23.955 22.207 94.598 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026904 0.000422984 0.000047545 2 6 -0.000199770 -0.000197872 -0.000092063 3 6 0.000078685 -0.000087968 -0.000133405 4 6 -0.000117251 -0.000080452 0.000094221 5 6 -0.000044046 -0.000081820 -0.000085529 6 6 0.000097595 -0.000268326 -0.000160923 7 1 0.000178915 0.000090358 0.000038623 8 1 -0.000109869 0.000029926 0.000096917 9 1 0.000184477 0.000073591 0.000052636 10 1 -0.000134611 0.000053885 0.000099749 11 6 -0.000025284 -0.000174566 -0.000091155 12 1 -0.000030931 0.000070870 0.000095527 13 6 -0.000066691 -0.000768879 0.000198119 14 1 0.000018571 0.000176159 -0.000110921 15 1 -0.000082991 0.000173176 0.000065801 16 7 0.000009476 0.000815505 -0.000535219 17 1 0.000035055 -0.000250742 0.000294616 18 1 0.000114550 -0.000229569 0.000191420 19 6 -0.000074750 -0.002914983 -0.000211534 20 8 -0.000504960 0.001607931 0.000250990 21 8 0.000701231 0.002065679 -0.000107653 22 1 -0.000066796 -0.000571219 0.000022299 23 8 0.000079657 0.000308745 -0.000146806 24 1 -0.000067167 -0.000262413 0.000126745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914983 RMS 0.000518213 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. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 760.8783907245 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 217 RedAO= T NBF= 217 NBsUse= 217 1.00D-06 NBFU= 217 The nuclear repulsion energy is now 760.8783907245 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) = -630.004068999 A.U. after 10 cycles Convg = 0.7040D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 217 NBasis= 217 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 217 NOA= 48 NOB= 48 NVA= 169 NVB= 169 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. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 9.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 106.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19946 -19.18446 -19.14340 -14.31421 -10.32116 Alpha occ. eigenvalues -- -10.25496 -10.22994 -10.19934 -10.19763 -10.19713 Alpha occ. eigenvalues -- -10.19672 -10.19448 -10.18937 -1.10787 -1.06459 Alpha occ. eigenvalues -- -1.01837 -0.89316 -0.85635 -0.77765 -0.75332 Alpha occ. eigenvalues -- -0.72816 -0.66857 -0.62758 -0.59787 -0.58169 Alpha occ. eigenvalues -- -0.54940 -0.52659 -0.49338 -0.48430 -0.47563 Alpha occ. eigenvalues -- -0.45477 -0.44446 -0.43632 -0.42982 -0.42507 Alpha occ. eigenvalues -- -0.41740 -0.40571 -0.39119 -0.38991 -0.36207 Alpha occ. eigenvalues -- -0.35422 -0.34146 -0.33291 -0.32008 -0.27995 Alpha occ. eigenvalues -- -0.25824 -0.23972 -0.22067 Alpha virt. eigenvalues -- -0.00997 -0.00269 0.01753 0.06026 0.07531 Alpha virt. eigenvalues -- 0.08569 0.10733 0.12076 0.13151 0.15059 Alpha virt. eigenvalues -- 0.15811 0.17006 0.17454 0.17963 0.19679 Alpha virt. eigenvalues -- 0.21502 0.22144 0.23914 0.25787 0.26977 Alpha virt. eigenvalues -- 0.31798 0.32933 0.33662 0.34393 0.35666 Alpha virt. eigenvalues -- 0.36919 0.48853 0.49978 0.52266 0.52543 Alpha virt. eigenvalues -- 0.52889 0.54468 0.54767 0.58237 0.58751 Alpha virt. eigenvalues -- 0.59082 0.60405 0.60714 0.61036 0.61331 Alpha virt. eigenvalues -- 0.63828 0.64857 0.66185 0.66645 0.69041 Alpha virt. eigenvalues -- 0.69988 0.74159 0.74820 0.74977 0.75691 Alpha virt. eigenvalues -- 0.77513 0.80517 0.81589 0.82088 0.82887 Alpha virt. eigenvalues -- 0.83524 0.84170 0.86153 0.87612 0.88799 Alpha virt. eigenvalues -- 0.90237 0.92754 0.93060 0.94477 0.95074 Alpha virt. eigenvalues -- 0.95379 0.95639 0.97213 0.97802 1.00897 Alpha virt. eigenvalues -- 1.02466 1.03592 1.06196 1.06519 1.10635 Alpha virt. eigenvalues -- 1.14841 1.14994 1.16870 1.19095 1.20927 Alpha virt. eigenvalues -- 1.23361 1.24687 1.29552 1.33763 1.36162 Alpha virt. eigenvalues -- 1.36915 1.39263 1.41848 1.43719 1.44394 Alpha virt. eigenvalues -- 1.46060 1.47210 1.50356 1.50872 1.56267 Alpha virt. eigenvalues -- 1.56641 1.67334 1.70508 1.72697 1.72860 Alpha virt. eigenvalues -- 1.74113 1.77415 1.78818 1.79093 1.80345 Alpha virt. eigenvalues -- 1.81964 1.83660 1.86059 1.87696 1.88841 Alpha virt. eigenvalues -- 1.92833 1.93026 1.95028 1.96453 1.97109 Alpha virt. eigenvalues -- 1.97705 2.00850 2.04496 2.05877 2.07160 Alpha virt. eigenvalues -- 2.11175 2.12884 2.14086 2.14732 2.18781 Alpha virt. eigenvalues -- 2.26015 2.27654 2.28639 2.31169 2.31938 Alpha virt. eigenvalues -- 2.34748 2.38375 2.38980 2.40821 2.42220 Alpha virt. eigenvalues -- 2.46763 2.49297 2.55059 2.58730 2.60158 Alpha virt. eigenvalues -- 2.62146 2.64262 2.65655 2.67441 2.71518 Alpha virt. eigenvalues -- 2.74885 2.77922 2.78802 2.87481 2.88702 Alpha virt. eigenvalues -- 2.89722 2.96256 2.98410 3.10460 3.11300 Alpha virt. eigenvalues -- 3.41003 3.79355 3.88929 3.93347 4.10150 Alpha virt. eigenvalues -- 4.11328 4.16290 4.19327 4.29030 4.33098 Alpha virt. eigenvalues -- 4.35916 4.48360 4.64400 4.74995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.660323 0.545426 -0.030586 -0.031911 -0.025197 0.536470 2 C 0.545426 4.996957 0.463661 -0.007225 -0.042565 -0.034768 3 C -0.030586 0.463661 5.116534 0.505888 -0.067568 -0.045121 4 C -0.031911 -0.007225 0.505888 4.480814 0.540046 -0.017277 5 C -0.025197 -0.042565 -0.067568 0.540046 4.957986 0.518532 6 C 0.536470 -0.034768 -0.045121 -0.017277 0.518532 4.959564 7 H -0.045049 0.006194 0.000412 0.004381 -0.041448 0.356995 8 H 0.003684 0.000315 0.006549 -0.035975 0.347877 -0.037305 9 H 0.003590 -0.032912 0.341231 -0.046064 0.005152 0.000651 10 H -0.043665 0.349534 -0.041580 0.003361 0.000431 0.006320 11 C 0.364354 -0.057282 0.007447 0.000375 0.006380 -0.057896 12 H -0.033148 -0.004363 0.000191 0.000012 -0.000191 0.003878 13 C -0.039828 -0.003885 -0.000070 0.000022 0.000017 -0.003473 14 H -0.027047 0.004018 -0.000180 0.000009 0.000089 -0.006024 15 H -0.005470 0.000467 -0.000003 -0.000005 -0.000130 0.003044 16 N -0.010932 0.002431 -0.000074 0.000011 0.000020 -0.000617 17 H -0.000782 0.000416 0.000006 0.000000 -0.000001 0.000001 18 H 0.007231 0.010577 0.000208 -0.000067 -0.000125 0.000165 19 C 0.003483 -0.000059 0.000001 0.000000 0.000003 0.000055 20 O -0.000044 0.000000 0.000000 0.000000 0.000000 -0.000001 21 O -0.000035 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000262 0.004425 -0.060002 0.285693 -0.050503 0.002848 24 H -0.000034 0.000601 -0.004727 -0.031579 0.006303 -0.000180 7 8 9 10 11 12 1 C -0.045049 0.003684 0.003590 -0.043665 0.364354 -0.033148 2 C 0.006194 0.000315 -0.032912 0.349534 -0.057282 -0.004363 3 C 0.000412 0.006549 0.341231 -0.041580 0.007447 0.000191 4 C 0.004381 -0.035975 -0.046064 0.003361 0.000375 0.000012 5 C -0.041448 0.347877 0.005152 0.000431 0.006380 -0.000191 6 C 0.356995 -0.037305 0.000651 0.006320 -0.057896 0.003878 7 H 0.586079 -0.005817 0.000016 -0.000192 -0.008813 0.000039 8 H -0.005817 0.569615 -0.000182 0.000017 -0.000149 0.000002 9 H 0.000016 -0.000182 0.621216 -0.006087 -0.000178 -0.000009 10 H -0.000192 0.000017 -0.006087 0.612565 -0.009412 0.006289 11 C -0.008813 -0.000149 -0.000178 -0.009412 5.282522 0.349460 12 H 0.000039 0.000002 -0.000009 0.006289 0.349460 0.593410 13 C 0.000380 -0.000001 0.000000 0.000150 0.315907 -0.039557 14 H 0.004299 -0.000005 0.000003 0.000075 0.334752 -0.029162 15 H 0.001069 0.000003 0.000000 0.000044 -0.052669 0.006083 16 N 0.000040 0.000000 -0.000003 0.000782 -0.061469 -0.002124 17 H 0.000001 0.000000 0.000000 0.000402 -0.001213 0.003958 18 H 0.000000 0.000000 -0.000007 0.000555 -0.005757 0.000100 19 C -0.000056 0.000000 0.000000 -0.000045 -0.027807 -0.004204 20 O 0.000000 0.000000 0.000000 -0.000001 -0.004224 0.003102 21 O 0.000000 0.000000 0.000000 0.000000 0.000337 0.000115 22 H 0.000000 0.000000 0.000000 0.000000 -0.000367 -0.000059 23 O -0.000058 -0.001243 -0.005526 -0.000056 0.000000 0.000000 24 H 0.000006 -0.000316 0.007281 -0.000014 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.039828 -0.027047 -0.005470 -0.010932 -0.000782 0.007231 2 C -0.003885 0.004018 0.000467 0.002431 0.000416 0.010577 3 C -0.000070 -0.000180 -0.000003 -0.000074 0.000006 0.000208 4 C 0.000022 0.000009 -0.000005 0.000011 0.000000 -0.000067 5 C 0.000017 0.000089 -0.000130 0.000020 -0.000001 -0.000125 6 C -0.003473 -0.006024 0.003044 -0.000617 0.000001 0.000165 7 H 0.000380 0.004299 0.001069 0.000040 0.000001 0.000000 8 H -0.000001 -0.000005 0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000003 0.000000 -0.000003 0.000000 -0.000007 10 H 0.000150 0.000075 0.000044 0.000782 0.000402 0.000555 11 C 0.315907 0.334752 -0.052669 -0.061469 -0.001213 -0.005757 12 H -0.039557 -0.029162 0.006083 -0.002124 0.003958 0.000100 13 C 5.069418 -0.030216 0.362506 0.343655 -0.042035 -0.040972 14 H -0.030216 0.577440 0.000198 0.005098 -0.000009 0.000259 15 H 0.362506 0.000198 0.581105 -0.047305 0.006803 -0.000970 16 N 0.343655 0.005098 -0.047305 6.930353 0.301095 0.305024 17 H -0.042035 -0.000009 0.006803 0.301095 0.446284 -0.029174 18 H -0.040972 0.000259 -0.000970 0.305024 -0.029174 0.442573 19 C 0.298765 -0.002573 -0.029524 -0.039499 -0.011132 0.006136 20 O -0.075996 0.000011 0.002711 -0.007355 0.018782 0.000215 21 O -0.089281 0.004378 0.003657 0.001541 0.000469 -0.000088 22 H 0.010474 -0.000115 -0.000416 -0.000217 -0.000046 0.000009 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.003483 -0.000044 -0.000035 0.000011 0.000262 -0.000034 2 C -0.000059 0.000000 -0.000002 0.000000 0.004425 0.000601 3 C 0.000001 0.000000 0.000000 0.000000 -0.060002 -0.004727 4 C 0.000000 0.000000 0.000000 0.000000 0.285693 -0.031579 5 C 0.000003 0.000000 0.000000 0.000000 -0.050503 0.006303 6 C 0.000055 -0.000001 0.000001 0.000000 0.002848 -0.000180 7 H -0.000056 0.000000 0.000000 0.000000 -0.000058 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 -0.001243 -0.000316 9 H 0.000000 0.000000 0.000000 0.000000 -0.005526 0.007281 10 H -0.000045 -0.000001 0.000000 0.000000 -0.000056 -0.000014 11 C -0.027807 -0.004224 0.000337 -0.000367 0.000000 -0.000001 12 H -0.004204 0.003102 0.000115 -0.000059 0.000000 0.000000 13 C 0.298765 -0.075996 -0.089281 0.010474 0.000000 0.000000 14 H -0.002573 0.000011 0.004378 -0.000115 0.000000 0.000000 15 H -0.029524 0.002711 0.003657 -0.000416 0.000000 0.000000 16 N -0.039499 -0.007355 0.001541 -0.000217 0.000000 0.000000 17 H -0.011132 0.018782 0.000469 -0.000046 0.000000 0.000000 18 H 0.006136 0.000215 -0.000088 0.000009 0.000000 0.000000 19 C 4.376196 0.567878 0.279890 -0.006900 0.000000 0.000000 20 O 0.567878 8.043300 -0.084729 0.010719 0.000000 0.000000 21 O 0.279890 -0.084729 8.230910 0.216271 0.000000 0.000000 22 H -0.006900 0.010719 0.216271 0.358612 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 8.220350 0.241617 24 H 0.000000 0.000000 0.000000 0.000000 0.241617 0.376127 Mulliken atomic charges: 1 1 C 0.168892 2 C -0.201960 3 C -0.192217 4 C 0.349491 5 C -0.155109 6 C -0.185864 7 H 0.141522 8 H 0.152931 9 H 0.111827 10 H 0.120528 11 C -0.374297 12 H 0.146177 13 C -0.035977 14 H 0.164702 15 H 0.168801 16 N -0.720454 17 H 0.306176 18 H 0.304109 19 C 0.589394 20 O -0.474370 21 O -0.563434 22 H 0.412024 23 O -0.637808 24 H 0.404916 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168892 2 C -0.081432 3 C -0.080390 4 C 0.349491 5 C -0.002178 6 C -0.044342 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.063418 12 H 0.000000 13 C 0.132823 14 H 0.000000 15 H 0.000000 16 N -0.110169 17 H 0.000000 18 H 0.000000 19 C 0.589394 20 O -0.474370 21 O -0.151411 22 H 0.000000 23 O -0.232891 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.070308 2 C 0.031567 3 C -0.137465 4 C 0.595027 5 C -0.117576 6 C 0.048535 7 H 0.029960 8 H 0.045256 9 H -0.001106 10 H 0.015720 11 C 0.088262 12 H -0.035709 13 C 0.191359 14 H -0.033367 15 H -0.021230 16 N -0.483712 17 H 0.171822 18 H 0.165243 19 C 1.107908 20 O -0.736347 21 O -0.681803 22 H 0.286593 23 O -0.742080 24 H 0.283453 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.070308 2 C 0.047287 3 C -0.138571 4 C 0.595027 5 C -0.072320 6 C 0.078495 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.019185 12 H 0.000000 13 C 0.170129 14 H 0.000000 15 H 0.000000 16 N -0.146647 17 H 0.000000 18 H 0.000000 19 C 1.107908 20 O -0.736347 21 O -0.395210 22 H 0.000000 23 O -0.458627 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3323.0227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6679 Y= 0.4174 Z= -1.4105 Tot= 2.2239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7845 YY= -70.2044 ZZ= -79.9089 XY= 15.5919 XZ= -3.0144 YZ= 1.6437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1814 YY= 3.7615 ZZ= -5.9429 XY= 15.5919 XZ= -3.0144 YZ= 1.6437 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0804 YYY= -3.2785 ZZZ= -3.0737 XYY= -11.1622 XXY= 5.6021 XXZ= -13.2100 XZZ= 6.6923 YZZ= 4.2574 YYZ= -0.6102 XYZ= -2.8269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3026.1304 YYYY= -459.3960 ZZZZ= -240.7509 XXXY= 432.0538 XXXZ= -13.1493 YYYX= 3.7805 YYYZ= 4.2288 ZZZX= -28.6701 ZZZY= 7.7737 XXYY= -595.1598 XXZZ= -628.2913 YYZZ= -123.7740 XXYZ= -17.1246 YYXZ= -17.1185 ZZXY= 16.0402 N-N= 7.608783907245D+02 E-N=-2.991177635198D+03 KE= 6.242593690307D+02 Exact polarizability: 152.327 4.166 108.007 -11.949 9.290 60.506 Approx polarizability: 209.453 1.908 187.933 -23.856 22.350 94.474 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030364 -0.000417017 -0.000048291 2 6 0.000206657 0.000193403 0.000091733 3 6 -0.000083530 0.000084703 0.000139976 4 6 0.000120207 0.000072904 -0.000094710 5 6 0.000036178 0.000084306 0.000085077 6 6 -0.000089658 0.000268191 0.000161047 7 1 -0.000171923 -0.000067367 -0.000035849 8 1 0.000098002 -0.000009582 -0.000088437 9 1 -0.000194167 -0.000099138 -0.000052300 10 1 0.000142503 -0.000073481 -0.000104780 11 6 0.000019334 0.000163052 0.000103011 12 1 0.000032794 -0.000077136 -0.000098687 13 6 0.000066895 0.000773105 -0.000202696 14 1 -0.000018039 -0.000158400 0.000100117 15 1 0.000085262 -0.000159596 -0.000062903 16 7 -0.000011957 -0.000810315 0.000547588 17 1 -0.000025474 0.000234583 -0.000306306 18 1 -0.000115351 0.000225661 -0.000195949 19 6 0.000075414 0.002923727 0.000206900 20 8 0.000511114 -0.001629554 -0.000256624 21 8 -0.000706373 -0.002049059 0.000109266 22 1 0.000068976 0.000578936 -0.000026619 23 8 -0.000081435 -0.000298706 0.000154200 24 1 0.000064933 0.000246779 -0.000124766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923727 RMS 0.000519050 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. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 760.8783907245 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 217 RedAO= T NBF= 217 NBsUse= 217 1.00D-06 NBFU= 217 The nuclear repulsion energy is now 760.8783907245 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) = -630.005141373 A.U. after 10 cycles Convg = 0.5787D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 217 NBasis= 217 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 217 NOA= 48 NOB= 48 NVA= 169 NVB= 169 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. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 8.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 106.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20122 -19.18446 -19.14311 -14.31383 -10.32128 Alpha occ. eigenvalues -- -10.25469 -10.23076 -10.19731 -10.19617 -10.19575 Alpha occ. eigenvalues -- -10.19572 -10.19540 -10.19066 -1.10890 -1.06453 Alpha occ. eigenvalues -- -1.01867 -0.89293 -0.85586 -0.77702 -0.75289 Alpha occ. eigenvalues -- -0.72825 -0.66862 -0.62689 -0.59818 -0.58221 Alpha occ. eigenvalues -- -0.54899 -0.52678 -0.49282 -0.48450 -0.47539 Alpha occ. eigenvalues -- -0.45445 -0.44386 -0.43617 -0.42971 -0.42532 Alpha occ. eigenvalues -- -0.41735 -0.40570 -0.39162 -0.39039 -0.36176 Alpha occ. eigenvalues -- -0.35363 -0.34117 -0.33262 -0.32059 -0.27960 Alpha occ. eigenvalues -- -0.25786 -0.23990 -0.22035 Alpha virt. eigenvalues -- -0.00972 -0.00239 0.01762 0.06273 0.07335 Alpha virt. eigenvalues -- 0.08798 0.10832 0.11947 0.13308 0.14853 Alpha virt. eigenvalues -- 0.15951 0.17112 0.17654 0.18076 0.19463 Alpha virt. eigenvalues -- 0.21488 0.22188 0.23960 0.25816 0.26952 Alpha virt. eigenvalues -- 0.31809 0.32943 0.33731 0.34368 0.35775 Alpha virt. eigenvalues -- 0.36913 0.48884 0.49989 0.52356 0.52520 Alpha virt. eigenvalues -- 0.52921 0.54395 0.54814 0.58238 0.58722 Alpha virt. eigenvalues -- 0.59112 0.60411 0.60744 0.61109 0.61361 Alpha virt. eigenvalues -- 0.63823 0.64934 0.66234 0.66643 0.69046 Alpha virt. eigenvalues -- 0.70022 0.74151 0.74796 0.74878 0.75716 Alpha virt. eigenvalues -- 0.77306 0.80515 0.81661 0.82407 0.82749 Alpha virt. eigenvalues -- 0.83662 0.84296 0.86276 0.87606 0.88825 Alpha virt. eigenvalues -- 0.90203 0.92731 0.92941 0.94302 0.95096 Alpha virt. eigenvalues -- 0.95338 0.95647 0.97242 0.97910 1.00941 Alpha virt. eigenvalues -- 1.02491 1.03599 1.06198 1.06478 1.10749 Alpha virt. eigenvalues -- 1.14833 1.14986 1.16863 1.19121 1.20925 Alpha virt. eigenvalues -- 1.23408 1.24711 1.29529 1.33740 1.36165 Alpha virt. eigenvalues -- 1.36896 1.39247 1.41881 1.43712 1.44432 Alpha virt. eigenvalues -- 1.46074 1.47229 1.50349 1.50921 1.56275 Alpha virt. eigenvalues -- 1.56621 1.67335 1.70371 1.72662 1.72841 Alpha virt. eigenvalues -- 1.74126 1.77414 1.78831 1.79122 1.80335 Alpha virt. eigenvalues -- 1.81974 1.83682 1.86072 1.87741 1.88867 Alpha virt. eigenvalues -- 1.92870 1.93044 1.95039 1.96465 1.97141 Alpha virt. eigenvalues -- 1.97713 2.00862 2.04549 2.05890 2.07137 Alpha virt. eigenvalues -- 2.11217 2.12917 2.14135 2.14708 2.18760 Alpha virt. eigenvalues -- 2.26021 2.27704 2.28650 2.31200 2.31952 Alpha virt. eigenvalues -- 2.34737 2.38435 2.38980 2.40804 2.42207 Alpha virt. eigenvalues -- 2.46742 2.49297 2.55061 2.58720 2.60230 Alpha virt. eigenvalues -- 2.62108 2.64269 2.65690 2.67460 2.71508 Alpha virt. eigenvalues -- 2.74892 2.77895 2.78812 2.87430 2.88736 Alpha virt. eigenvalues -- 2.89767 2.96289 2.98501 3.10420 3.11324 Alpha virt. eigenvalues -- 3.41042 3.79334 3.88820 3.93314 4.10207 Alpha virt. eigenvalues -- 4.11363 4.16289 4.19371 4.29039 4.33140 Alpha virt. eigenvalues -- 4.35962 4.48409 4.64366 4.75035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.659321 0.544225 -0.030592 -0.031986 -0.024986 0.537688 2 C 0.544225 4.993313 0.464262 -0.007289 -0.042818 -0.034503 3 C -0.030592 0.464262 5.110781 0.505727 -0.066903 -0.045393 4 C -0.031986 -0.007289 0.505727 4.480521 0.541473 -0.017049 5 C -0.024986 -0.042818 -0.066903 0.541473 4.961652 0.517964 6 C 0.537688 -0.034503 -0.045393 -0.017049 0.517964 4.961662 7 H -0.045199 0.006383 0.000365 0.004522 -0.043707 0.355383 8 H 0.003836 0.000264 0.006765 -0.036656 0.345964 -0.039287 9 H 0.003463 -0.031081 0.343637 -0.045754 0.004993 0.000686 10 H -0.043016 0.351717 -0.039436 0.003223 0.000481 0.006113 11 C 0.363221 -0.056724 0.007400 0.000379 0.006411 -0.057868 12 H -0.032534 -0.004037 0.000197 0.000011 -0.000183 0.003772 13 C -0.039447 -0.003897 -0.000069 0.000021 0.000020 -0.003512 14 H -0.027517 0.003977 -0.000186 0.000010 0.000086 -0.005994 15 H -0.005462 0.000478 -0.000003 -0.000005 -0.000137 0.003132 16 N -0.010923 0.002363 -0.000078 0.000011 0.000021 -0.000617 17 H -0.000754 0.000406 0.000006 0.000000 -0.000001 0.000002 18 H 0.007460 0.010545 0.000210 -0.000066 -0.000130 0.000186 19 C 0.003482 -0.000061 0.000001 0.000000 0.000003 0.000060 20 O -0.000045 0.000000 0.000000 0.000000 0.000000 -0.000001 21 O -0.000035 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000257 0.004445 -0.059744 0.284743 -0.050730 0.002867 24 H -0.000036 0.000602 -0.004356 -0.031521 0.006206 -0.000169 7 8 9 10 11 12 1 C -0.045199 0.003836 0.003463 -0.043016 0.363221 -0.032534 2 C 0.006383 0.000264 -0.031081 0.351717 -0.056724 -0.004037 3 C 0.000365 0.006765 0.343637 -0.039436 0.007400 0.000197 4 C 0.004522 -0.036656 -0.045754 0.003223 0.000379 0.000011 5 C -0.043707 0.345964 0.004993 0.000481 0.006411 -0.000183 6 C 0.355383 -0.039287 0.000686 0.006113 -0.057868 0.003772 7 H 0.600765 -0.006113 0.000016 -0.000192 -0.009076 0.000033 8 H -0.006113 0.587139 -0.000181 0.000017 -0.000152 0.000002 9 H 0.000016 -0.000181 0.605266 -0.005776 -0.000175 -0.000009 10 H -0.000192 0.000017 -0.005776 0.594758 -0.008929 0.005974 11 C -0.009076 -0.000152 -0.000175 -0.008929 5.280475 0.352936 12 H 0.000033 0.000002 -0.000009 0.005974 0.352936 0.577135 13 C 0.000379 -0.000001 0.000000 0.000138 0.316725 -0.039111 14 H 0.004443 -0.000006 0.000003 0.000079 0.334406 -0.028421 15 H 0.001120 0.000003 0.000000 0.000042 -0.053487 0.006089 16 N 0.000043 0.000000 -0.000003 0.000752 -0.061238 -0.002133 17 H 0.000001 0.000000 0.000000 0.000376 -0.001033 0.003773 18 H 0.000001 0.000000 -0.000007 0.000539 -0.005858 0.000098 19 C -0.000058 0.000000 0.000000 -0.000043 -0.028097 -0.004081 20 O 0.000000 0.000000 0.000000 -0.000001 -0.004219 0.003024 21 O 0.000000 0.000000 0.000000 0.000000 0.000344 0.000106 22 H 0.000000 0.000000 0.000000 0.000000 -0.000371 -0.000058 23 O -0.000059 -0.001222 -0.005458 -0.000054 0.000000 0.000000 24 H 0.000006 -0.000329 0.007086 -0.000014 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.039447 -0.027517 -0.005462 -0.010923 -0.000754 0.007460 2 C -0.003897 0.003977 0.000478 0.002363 0.000406 0.010545 3 C -0.000069 -0.000186 -0.000003 -0.000078 0.000006 0.000210 4 C 0.000021 0.000010 -0.000005 0.000011 0.000000 -0.000066 5 C 0.000020 0.000086 -0.000137 0.000021 -0.000001 -0.000130 6 C -0.003512 -0.005994 0.003132 -0.000617 0.000002 0.000186 7 H 0.000379 0.004443 0.001120 0.000043 0.000001 0.000001 8 H -0.000001 -0.000006 0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000003 0.000000 -0.000003 0.000000 -0.000007 10 H 0.000138 0.000079 0.000042 0.000752 0.000376 0.000539 11 C 0.316725 0.334406 -0.053487 -0.061238 -0.001033 -0.005858 12 H -0.039111 -0.028421 0.006089 -0.002133 0.003773 0.000098 13 C 5.069522 -0.030695 0.359664 0.343948 -0.041596 -0.041128 14 H -0.030695 0.580348 0.000224 0.005112 -0.000013 0.000260 15 H 0.359664 0.000224 0.597764 -0.048525 0.006798 -0.000922 16 N 0.343948 0.005112 -0.048525 6.933473 0.303174 0.304810 17 H -0.041596 -0.000013 0.006798 0.303174 0.436469 -0.028713 18 H -0.041128 0.000260 -0.000922 0.304810 -0.028713 0.442445 19 C 0.298169 -0.002668 -0.030109 -0.039793 -0.010787 0.006171 20 O -0.075758 0.000006 0.002769 -0.007222 0.018416 0.000218 21 O -0.089648 0.004375 0.003758 0.001544 0.000467 -0.000088 22 H 0.010508 -0.000112 -0.000429 -0.000218 -0.000046 0.000009 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.003482 -0.000045 -0.000035 0.000012 0.000257 -0.000036 2 C -0.000061 0.000000 -0.000002 0.000000 0.004445 0.000602 3 C 0.000001 0.000000 0.000000 0.000000 -0.059744 -0.004356 4 C 0.000000 0.000000 0.000000 0.000000 0.284743 -0.031521 5 C 0.000003 0.000000 0.000000 0.000000 -0.050730 0.006206 6 C 0.000060 -0.000001 0.000001 0.000000 0.002867 -0.000169 7 H -0.000058 0.000000 0.000000 0.000000 -0.000059 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 -0.001222 -0.000329 9 H 0.000000 0.000000 0.000000 0.000000 -0.005458 0.007086 10 H -0.000043 -0.000001 0.000000 0.000000 -0.000054 -0.000014 11 C -0.028097 -0.004219 0.000344 -0.000371 0.000000 -0.000001 12 H -0.004081 0.003024 0.000106 -0.000058 0.000000 0.000000 13 C 0.298169 -0.075758 -0.089648 0.010508 0.000000 0.000000 14 H -0.002668 0.000006 0.004375 -0.000112 0.000000 0.000000 15 H -0.030109 0.002769 0.003758 -0.000429 0.000000 0.000000 16 N -0.039793 -0.007222 0.001544 -0.000218 0.000000 0.000000 17 H -0.010787 0.018416 0.000467 -0.000046 0.000000 0.000000 18 H 0.006171 0.000218 -0.000088 0.000009 0.000000 0.000000 19 C 4.381383 0.569669 0.275506 -0.006873 0.000000 0.000000 20 O 0.569669 8.033469 -0.084882 0.011020 0.000000 0.000000 21 O 0.275506 -0.084882 8.242156 0.215857 0.000000 0.000000 22 H -0.006873 0.011020 0.215857 0.359255 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 8.225036 0.242722 24 H 0.000000 0.000000 0.000000 0.000000 0.242722 0.371535 Mulliken atomic charges: 1 1 C 0.169568 2 C -0.202568 3 C -0.192591 4 C 0.349683 5 C -0.155679 6 C -0.185125 7 H 0.130943 8 H 0.139956 9 H 0.123294 10 H 0.133251 11 C -0.375069 12 H 0.157417 13 C -0.034232 14 H 0.162284 15 H 0.157238 16 N -0.724500 17 H 0.313057 18 H 0.303959 19 C 0.588126 20 O -0.466461 21 O -0.569460 22 H 0.411446 23 O -0.642805 24 H 0.408268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169568 2 C -0.069317 3 C -0.069297 4 C 0.349683 5 C -0.015723 6 C -0.054182 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.055368 12 H 0.000000 13 C 0.123007 14 H 0.000000 15 H 0.000000 16 N -0.107484 17 H 0.000000 18 H 0.000000 19 C 0.588126 20 O -0.466461 21 O -0.158013 22 H 0.000000 23 O -0.234537 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.069625 2 C 0.032982 3 C -0.135073 4 C 0.593650 5 C -0.119096 6 C 0.047274 7 H 0.022463 8 H 0.034940 9 H 0.007636 10 H 0.024546 11 C 0.086612 12 H -0.027740 13 C 0.195309 14 H -0.034844 15 H -0.029984 16 N -0.488911 17 H 0.178253 18 H 0.165685 19 C 1.104098 20 O -0.726511 21 O -0.686754 22 H 0.285049 23 O -0.748141 24 H 0.288184 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.069625 2 C 0.057528 3 C -0.127438 4 C 0.593650 5 C -0.084156 6 C 0.069737 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.024029 12 H 0.000000 13 C 0.165326 14 H 0.000000 15 H 0.000000 16 N -0.144974 17 H 0.000000 18 H 0.000000 19 C 1.104098 20 O -0.726511 21 O -0.401705 22 H 0.000000 23 O -0.459957 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3323.0330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6303 Y= -0.1459 Z= -1.7456 Tot= 2.3930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.8352 YY= -70.2268 ZZ= -79.8496 XY= 15.8864 XZ= -2.9112 YZ= 1.7051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1354 YY= 3.7437 ZZ= -5.8791 XY= 15.8864 XZ= -2.9112 YZ= 1.7051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7507 YYY= -5.9505 ZZZ= -3.9546 XYY= -11.0518 XXY= 1.4545 XXZ= -15.2768 XZZ= 6.6576 YZZ= 3.6901 YYZ= -1.2558 XYZ= -2.8240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3026.1325 YYYY= -459.7409 ZZZZ= -240.4102 XXXY= 434.5904 XXXZ= -11.4994 YYYX= 6.0233 YYYZ= 4.3688 ZZZX= -28.6750 ZZZY= 8.0963 XXYY= -595.4310 XXZZ= -628.5473 YYZZ= -123.6282 XXYZ= -17.2216 YYXZ= -16.2762 ZZXY= 16.4760 N-N= 7.608783907245D+02 E-N=-2.991188877862D+03 KE= 6.242588593894D+02 Exact polarizability: 152.268 4.077 107.959 -11.960 9.275 60.483 Approx polarizability: 209.338 1.736 187.826 -23.879 22.344 94.438 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017163 0.000083684 0.000232317 2 6 0.000030149 -0.000187047 0.000136586 3 6 -0.000014718 -0.000009027 0.000321645 4 6 0.000481076 0.000069642 -0.000388580 5 6 -0.000042833 -0.000191731 0.000223397 6 6 0.000120611 -0.000077974 0.000151633 7 1 0.000003818 0.000044826 -0.000170424 8 1 -0.000067270 0.000093510 -0.000189251 9 1 -0.000001569 0.000054435 -0.000209576 10 1 -0.000087676 0.000101381 -0.000143774 11 6 0.000094731 -0.000083662 -0.000118356 12 1 -0.000039604 0.000191478 0.000046008 13 6 -0.000105255 0.000344864 -0.000689283 14 1 -0.000011983 -0.000172549 -0.000005101 15 1 -0.000010404 0.000091015 0.000065504 16 7 0.000201075 -0.000373285 0.001211830 17 1 -0.000082961 0.000072495 -0.000282640 18 1 -0.000108797 0.000003361 -0.000603480 19 6 0.000282548 -0.000091901 -0.000543570 20 8 -0.000202743 0.000032946 0.000696378 21 8 0.000040787 -0.000022779 0.000652555 22 1 -0.000092323 0.000061504 -0.000600940 23 8 -0.000399705 -0.000133993 0.000820642 24 1 -0.000004118 0.000098807 -0.000613519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211830 RMS 0.000304794 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. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 760.8783907245 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 217 RedAO= T NBF= 217 NBsUse= 217 1.00D-06 NBFU= 217 The nuclear repulsion energy is now 760.8783907245 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) = -630.002977910 A.U. after 10 cycles Convg = 0.5874D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 217 NBasis= 217 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 217 NOA= 48 NOB= 48 NVA= 169 NVB= 169 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. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 107.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20120 -19.18402 -19.14307 -14.30926 -10.32097 Alpha occ. eigenvalues -- -10.25540 -10.22870 -10.19946 -10.19887 -10.19772 Alpha occ. eigenvalues -- -10.19735 -10.19629 -10.19086 -1.10886 -1.06415 Alpha occ. eigenvalues -- -1.01863 -0.88993 -0.85680 -0.77792 -0.75407 Alpha occ. eigenvalues -- -0.72781 -0.66942 -0.62805 -0.59862 -0.58173 Alpha occ. eigenvalues -- -0.54970 -0.52468 -0.49368 -0.48443 -0.47586 Alpha occ. eigenvalues -- -0.45509 -0.44407 -0.43533 -0.43015 -0.42547 Alpha occ. eigenvalues -- -0.41739 -0.40572 -0.39128 -0.38981 -0.36227 Alpha occ. eigenvalues -- -0.35489 -0.34227 -0.33338 -0.32067 -0.27953 Alpha occ. eigenvalues -- -0.25895 -0.23599 -0.22034 Alpha virt. eigenvalues -- -0.01073 -0.00305 0.01724 0.06286 0.07160 Alpha virt. eigenvalues -- 0.08618 0.11029 0.11959 0.13134 0.15081 Alpha virt. eigenvalues -- 0.15763 0.16795 0.17492 0.18244 0.19503 Alpha virt. eigenvalues -- 0.21560 0.22133 0.23898 0.25758 0.27080 Alpha virt. eigenvalues -- 0.31725 0.32869 0.33604 0.34317 0.35600 Alpha virt. eigenvalues -- 0.37039 0.48785 0.49877 0.52101 0.52600 Alpha virt. eigenvalues -- 0.52834 0.54486 0.54725 0.58217 0.58684 Alpha virt. eigenvalues -- 0.59039 0.60454 0.60654 0.60972 0.61336 Alpha virt. eigenvalues -- 0.63823 0.64687 0.66172 0.66606 0.69219 Alpha virt. eigenvalues -- 0.69937 0.74394 0.74804 0.74993 0.75883 Alpha virt. eigenvalues -- 0.77272 0.80630 0.81621 0.82238 0.82648 Alpha virt. eigenvalues -- 0.83554 0.84257 0.86126 0.87524 0.88837 Alpha virt. eigenvalues -- 0.90213 0.92742 0.93102 0.94323 0.95143 Alpha virt. eigenvalues -- 0.95372 0.95706 0.97186 0.97859 1.00864 Alpha virt. eigenvalues -- 1.02624 1.03780 1.06307 1.06563 1.10810 Alpha virt. eigenvalues -- 1.14744 1.14944 1.16756 1.19084 1.20934 Alpha virt. eigenvalues -- 1.23329 1.24626 1.29587 1.33768 1.36146 Alpha virt. eigenvalues -- 1.36990 1.39236 1.41808 1.43698 1.44333 Alpha virt. eigenvalues -- 1.45978 1.47162 1.50325 1.50799 1.56281 Alpha virt. eigenvalues -- 1.56758 1.67317 1.70429 1.72696 1.72852 Alpha virt. eigenvalues -- 1.74123 1.77386 1.78774 1.79083 1.80403 Alpha virt. eigenvalues -- 1.81966 1.83696 1.86030 1.87658 1.88824 Alpha virt. eigenvalues -- 1.92773 1.93016 1.95008 1.96422 1.97031 Alpha virt. eigenvalues -- 1.97684 2.00903 2.04577 2.05935 2.07188 Alpha virt. eigenvalues -- 2.11164 2.12819 2.14053 2.14908 2.18893 Alpha virt. eigenvalues -- 2.25959 2.27576 2.28627 2.31137 2.31966 Alpha virt. eigenvalues -- 2.34688 2.38366 2.38962 2.40984 2.42266 Alpha virt. eigenvalues -- 2.46747 2.49274 2.55154 2.58712 2.60162 Alpha virt. eigenvalues -- 2.62171 2.64282 2.65579 2.67452 2.71590 Alpha virt. eigenvalues -- 2.74816 2.77852 2.78755 2.87529 2.88646 Alpha virt. eigenvalues -- 2.89657 2.96226 2.98485 3.10459 3.11239 Alpha virt. eigenvalues -- 3.40927 3.79692 3.88934 3.93377 4.10093 Alpha virt. eigenvalues -- 4.11245 4.16301 4.19302 4.29005 4.33019 Alpha virt. eigenvalues -- 4.35844 4.48285 4.64453 4.74924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661741 0.544812 -0.030486 -0.031977 -0.024961 0.537065 2 C 0.544812 4.997151 0.463640 -0.007124 -0.042646 -0.034832 3 C -0.030486 0.463640 5.113812 0.505292 -0.067516 -0.045256 4 C -0.031977 -0.007124 0.505292 4.477929 0.540448 -0.017070 5 C -0.024961 -0.042646 -0.067516 0.540448 4.960674 0.517948 6 C 0.537065 -0.034832 -0.045256 -0.017070 0.517948 4.962389 7 H -0.045546 0.006329 0.000382 0.004462 -0.042706 0.355878 8 H 0.003749 0.000291 0.006662 -0.035749 0.346975 -0.038526 9 H 0.003513 -0.032067 0.342853 -0.045355 0.005072 0.000671 10 H -0.043820 0.350503 -0.040437 0.003299 0.000450 0.006240 11 C 0.366311 -0.057717 0.007451 0.000367 0.006415 -0.058404 12 H -0.032887 -0.004484 0.000191 0.000011 -0.000188 0.003949 13 C -0.040653 -0.003726 -0.000070 0.000022 0.000012 -0.003477 14 H -0.027592 0.004191 -0.000184 0.000009 0.000085 -0.006411 15 H -0.005566 0.000467 -0.000003 -0.000005 -0.000124 0.002966 16 N -0.010783 0.002668 -0.000073 0.000011 0.000018 -0.000616 17 H -0.000795 0.000413 0.000006 0.000000 -0.000001 0.000001 18 H 0.006796 0.010011 0.000205 -0.000061 -0.000115 0.000143 19 C 0.003517 -0.000058 0.000001 0.000000 0.000003 0.000053 20 O -0.000045 0.000000 0.000000 0.000000 0.000000 -0.000001 21 O -0.000033 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000262 0.004431 -0.059776 0.286424 -0.050782 0.002866 24 H -0.000035 0.000602 -0.004563 -0.031245 0.006252 -0.000175 7 8 9 10 11 12 1 C -0.045546 0.003749 0.003513 -0.043820 0.366311 -0.032887 2 C 0.006329 0.000291 -0.032067 0.350503 -0.057717 -0.004484 3 C 0.000382 0.006662 0.342853 -0.040437 0.007451 0.000191 4 C 0.004462 -0.035749 -0.045355 0.003299 0.000367 0.000011 5 C -0.042706 0.346975 0.005072 0.000450 0.006415 -0.000188 6 C 0.355878 -0.038526 0.000671 0.006240 -0.058404 0.003949 7 H 0.597048 -0.005978 0.000016 -0.000193 -0.009194 0.000037 8 H -0.005978 0.577055 -0.000181 0.000017 -0.000150 0.000002 9 H 0.000016 -0.000181 0.610232 -0.005924 -0.000176 -0.000009 10 H -0.000193 0.000017 -0.005924 0.605896 -0.009410 0.006251 11 C -0.009194 -0.000150 -0.000176 -0.009410 5.292590 0.348161 12 H 0.000037 0.000002 -0.000009 0.006251 0.348161 0.596832 13 C 0.000418 -0.000001 0.000000 0.000175 0.311304 -0.038857 14 H 0.004487 -0.000006 0.000003 0.000083 0.329731 -0.030273 15 H 0.001072 0.000003 0.000000 0.000044 -0.054308 0.006117 16 N 0.000041 0.000000 -0.000003 0.000807 -0.061702 -0.001922 17 H 0.000001 0.000000 0.000000 0.000391 -0.001385 0.003920 18 H 0.000000 0.000000 -0.000007 0.000528 -0.005823 0.000077 19 C -0.000059 0.000000 0.000000 -0.000045 -0.027456 -0.004244 20 O 0.000000 0.000000 0.000000 -0.000001 -0.004310 0.003129 21 O 0.000001 0.000000 0.000000 0.000000 0.000453 0.000127 22 H 0.000000 0.000000 0.000000 0.000000 -0.000388 -0.000061 23 O -0.000059 -0.001237 -0.005448 -0.000055 0.000000 0.000000 24 H 0.000006 -0.000318 0.007089 -0.000014 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.040653 -0.027592 -0.005566 -0.010783 -0.000795 0.006796 2 C -0.003726 0.004191 0.000467 0.002668 0.000413 0.010011 3 C -0.000070 -0.000184 -0.000003 -0.000073 0.000006 0.000205 4 C 0.000022 0.000009 -0.000005 0.000011 0.000000 -0.000061 5 C 0.000012 0.000085 -0.000124 0.000018 -0.000001 -0.000115 6 C -0.003477 -0.006411 0.002966 -0.000616 0.000001 0.000143 7 H 0.000418 0.004487 0.001072 0.000041 0.000001 0.000000 8 H -0.000001 -0.000006 0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000003 0.000000 -0.000003 0.000000 -0.000007 10 H 0.000175 0.000083 0.000044 0.000807 0.000391 0.000528 11 C 0.311304 0.329731 -0.054308 -0.061702 -0.001385 -0.005823 12 H -0.038857 -0.030273 0.006117 -0.001922 0.003920 0.000077 13 C 5.066654 -0.029929 0.363178 0.348724 -0.041787 -0.040539 14 H -0.029929 0.595536 0.000405 0.005189 -0.000003 0.000260 15 H 0.363178 0.000405 0.581920 -0.046936 0.006761 -0.000962 16 N 0.348724 0.005189 -0.046936 6.914808 0.302553 0.306539 17 H -0.041787 -0.000003 0.006761 0.302553 0.441766 -0.028781 18 H -0.040539 0.000260 -0.000962 0.306539 -0.028781 0.437335 19 C 0.297712 -0.002666 -0.030049 -0.040040 -0.011229 0.006116 20 O -0.075464 0.000024 0.002706 -0.007289 0.018196 0.000218 21 O -0.088796 0.004435 0.003662 0.001527 0.000460 -0.000087 22 H 0.010570 -0.000115 -0.000419 -0.000220 -0.000045 0.000009 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.003517 -0.000045 -0.000033 0.000012 0.000262 -0.000035 2 C -0.000058 0.000000 -0.000002 0.000000 0.004431 0.000602 3 C 0.000001 0.000000 0.000000 0.000000 -0.059776 -0.004563 4 C 0.000000 0.000000 0.000000 0.000000 0.286424 -0.031245 5 C 0.000003 0.000000 0.000000 0.000000 -0.050782 0.006252 6 C 0.000053 -0.000001 0.000001 0.000000 0.002866 -0.000175 7 H -0.000059 0.000000 0.000001 0.000000 -0.000059 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 -0.001237 -0.000318 9 H 0.000000 0.000000 0.000000 0.000000 -0.005448 0.007089 10 H -0.000045 -0.000001 0.000000 0.000000 -0.000055 -0.000014 11 C -0.027456 -0.004310 0.000453 -0.000388 0.000000 -0.000001 12 H -0.004244 0.003129 0.000127 -0.000061 0.000000 0.000000 13 C 0.297712 -0.075464 -0.088796 0.010570 0.000000 0.000000 14 H -0.002666 0.000024 0.004435 -0.000115 0.000000 0.000000 15 H -0.030049 0.002706 0.003662 -0.000419 0.000000 0.000000 16 N -0.040040 -0.007289 0.001527 -0.000220 0.000000 0.000000 17 H -0.011229 0.018196 0.000460 -0.000045 0.000000 0.000000 18 H 0.006116 0.000218 -0.000087 0.000009 0.000000 0.000000 19 C 4.381430 0.568912 0.275212 -0.006838 0.000000 0.000000 20 O 0.568912 8.037937 -0.084868 0.011211 0.000000 0.000000 21 O 0.275212 -0.084868 8.240657 0.214698 0.000000 0.000000 22 H -0.006838 0.011211 0.214698 0.363338 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 8.219678 0.242465 24 H 0.000000 0.000000 0.000000 0.000000 0.242465 0.371738 Mulliken atomic charges: 1 1 C 0.167400 2 C -0.202853 3 C -0.192132 4 C 0.350311 5 C -0.155313 6 C -0.185402 7 H 0.133558 8 H 0.147391 9 H 0.119721 10 H 0.125216 11 C -0.372359 12 H 0.144119 13 C -0.035472 14 H 0.152741 15 H 0.169072 16 N -0.713301 17 H 0.309557 18 H 0.308141 19 C 0.589729 20 O -0.470356 21 O -0.567447 22 H 0.408248 23 O -0.638768 24 H 0.408199 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.167400 2 C -0.077637 3 C -0.072411 4 C 0.350311 5 C -0.007922 6 C -0.051844 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.075499 12 H 0.000000 13 C 0.133600 14 H 0.000000 15 H 0.000000 16 N -0.095604 17 H 0.000000 18 H 0.000000 19 C 0.589729 20 O -0.470356 21 O -0.159198 22 H 0.000000 23 O -0.230570 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.072759 2 C 0.034209 3 C -0.137440 4 C 0.596362 5 C -0.118904 6 C 0.048353 7 H 0.024283 8 H 0.040852 9 H 0.005035 10 H 0.018805 11 C 0.088905 12 H -0.037442 13 C 0.196330 14 H -0.043743 15 H -0.021889 16 N -0.479299 17 H 0.174927 18 H 0.167666 19 C 1.104801 20 O -0.730224 21 O -0.682782 22 H 0.280452 23 O -0.744742 24 H 0.288242 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072759 2 C 0.053015 3 C -0.132406 4 C 0.596362 5 C -0.078051 6 C 0.072636 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.007720 12 H 0.000000 13 C 0.174441 14 H 0.000000 15 H 0.000000 16 N -0.136706 17 H 0.000000 18 H 0.000000 19 C 1.104801 20 O -0.730224 21 O -0.402330 22 H 0.000000 23 O -0.456500 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.9072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7454 Y= -0.0571 Z= -1.1641 Tot= 2.0987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6106 YY= -70.2197 ZZ= -79.9121 XY= 15.6341 XZ= -2.8678 YZ= 1.6445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3036 YY= 3.6944 ZZ= -5.9980 XY= 15.6341 XZ= -2.8678 YZ= 1.6445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6996 YYY= -5.4267 ZZZ= -2.4148 XYY= -11.2726 XXY= 2.1289 XXZ= -11.8284 XZZ= 6.6901 YZZ= 3.7684 YYZ= -0.2798 XYZ= -2.9014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3022.6698 YYYY= -459.6274 ZZZZ= -240.7323 XXXY= 432.0702 XXXZ= -12.6026 YYYX= 4.5305 YYYZ= 4.1678 ZZZX= -28.0700 ZZZY= 7.6320 XXYY= -595.2794 XXZZ= -627.8992 YYZZ= -123.5893 XXYZ= -17.0683 YYXZ= -16.3419 ZZXY= 15.8003 N-N= 7.608783907245D+02 E-N=-2.991177935798D+03 KE= 6.242604391197D+02 Exact polarizability: 152.457 4.142 108.048 -12.000 9.214 60.592 Approx polarizability: 209.687 1.839 187.995 -23.929 22.211 94.640 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022000 -0.000081761 -0.000237574 2 6 -0.000027426 0.000186389 -0.000144853 3 6 0.000007659 0.000006604 -0.000322106 4 6 -0.000472841 -0.000080814 0.000390070 5 6 0.000042947 0.000194016 -0.000214807 6 6 -0.000119259 0.000079152 -0.000144004 7 1 -0.000004004 -0.000045328 0.000172834 8 1 0.000062924 -0.000094251 0.000196935 9 1 0.000000682 -0.000056358 0.000210019 10 1 0.000091271 -0.000103619 0.000138997 11 6 -0.000104732 0.000082752 0.000125339 12 1 0.000044100 -0.000197387 -0.000061294 13 6 0.000109794 -0.000343348 0.000690465 14 1 0.000012649 0.000179177 -0.000010501 15 1 0.000011113 -0.000084496 -0.000055820 16 7 -0.000200808 0.000374076 -0.001195801 17 1 0.000087296 -0.000071640 0.000274307 18 1 0.000108293 -0.000002800 0.000602113 19 6 -0.000278344 0.000097376 0.000539990 20 8 0.000203961 -0.000033259 -0.000704584 21 8 -0.000041857 0.000021097 -0.000651848 22 1 0.000088614 -0.000057253 0.000595364 23 8 0.000393950 0.000132402 -0.000809441 24 1 0.000006018 -0.000100729 0.000616201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195801 RMS 0.000303466 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.5828513017D-03 Isotropic polarizability= 106.98 Bohr**3. 1 2 3 1 0.152401D+03 2 0.410945D+01 0.108004D+03 3 -0.119803D+02 0.924515D+01 0.605354D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.2834170538D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.5488832909D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4672379158D-01 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.383832D+03 K= 2 block: 1 2 1 0.187445D+02 2 -0.291689D+02 0.423594D+00 K= 3 block: 1 2 3 1 -0.500561D+02 2 -0.171801D+02 -0.235896D+02 3 0.107187D+02 0.162708D+02 -0.288879D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.1520 0.0000 0.0005 0.0010 3.7432 15.9539 Low frequencies --- 39.5204 47.3293 64.5906 Diagonal vibrational polarizability: 39.2830975 15.0600034 88.2767579 Diagonal vibrational hyperpolarizability: -29.9525991 36.3812064 -568.1146185 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 -- 39.4279 47.3205 64.5375 Red. masses -- 5.3674 5.9125 6.4593 Frc consts -- 0.0049 0.0078 0.0159 IR Inten -- 2.4992 0.6574 0.1972 Raman Activ -- 2.5037 0.2451 1.8365 Depolar (P) -- 0.7466 0.7486 0.7455 Depolar (U) -- 0.8549 0.8562 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.10 0.02 -0.01 -0.08 0.20 2 6 -0.02 0.06 -0.18 0.08 0.05 0.02 -0.04 -0.05 0.11 3 6 -0.02 0.04 -0.19 0.08 -0.04 0.00 -0.08 0.01 -0.03 4 6 0.00 -0.02 -0.01 0.00 -0.08 -0.01 -0.08 0.03 -0.09 5 6 0.03 -0.07 0.19 -0.08 -0.03 -0.01 -0.03 -0.02 0.05 6 6 0.03 -0.05 0.19 -0.08 0.06 0.01 0.00 -0.07 0.19 7 1 0.05 -0.08 0.34 -0.14 0.10 0.01 0.03 -0.10 0.26 8 1 0.05 -0.12 0.33 -0.14 -0.06 -0.03 -0.03 0.00 0.03 9 1 -0.04 0.08 -0.34 0.15 -0.07 0.00 -0.11 0.04 -0.11 10 1 -0.04 0.11 -0.31 0.15 0.08 0.04 -0.05 -0.06 0.13 11 6 0.00 0.03 0.01 0.00 0.17 0.04 -0.02 -0.08 0.15 12 1 0.00 0.01 0.02 0.03 0.21 0.01 -0.05 -0.11 0.17 13 6 0.01 0.06 0.01 0.01 0.14 0.03 0.09 -0.01 0.08 14 1 0.00 0.02 -0.01 -0.02 0.19 0.07 -0.06 -0.10 0.08 15 1 0.05 0.11 -0.04 0.13 0.20 0.00 0.14 0.01 0.08 16 7 -0.05 0.11 0.09 -0.10 0.20 0.10 0.20 0.01 0.14 17 1 -0.01 0.07 0.18 -0.22 0.12 0.10 0.15 0.01 0.10 18 1 -0.05 0.12 0.03 -0.12 0.32 0.16 0.21 -0.02 0.24 19 6 0.01 -0.02 0.00 0.01 -0.06 -0.04 0.04 0.03 -0.08 20 8 0.03 -0.08 0.23 -0.18 -0.16 -0.17 0.00 0.05 -0.24 21 8 -0.02 -0.02 -0.31 0.24 -0.14 0.05 0.04 0.03 -0.06 22 1 -0.01 -0.08 -0.29 0.22 -0.28 0.00 -0.01 0.05 -0.19 23 8 0.00 -0.04 -0.01 0.00 -0.17 -0.03 -0.13 0.11 -0.29 24 1 -0.02 -0.01 -0.15 0.06 -0.19 -0.03 -0.16 0.14 -0.38 4 5 6 A A A Frequencies -- 70.3252 164.5708 186.5522 Red. masses -- 4.5695 5.8567 5.9675 Frc consts -- 0.0133 0.0935 0.1224 IR Inten -- 0.3993 0.2218 0.4619 Raman Activ -- 3.5519 0.8828 0.2218 Depolar (P) -- 0.7315 0.6274 0.0823 Depolar (U) -- 0.8449 0.7710 0.1520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.10 -0.07 -0.04 0.02 0.06 -0.02 -0.01 2 6 0.08 0.06 0.16 -0.09 -0.04 0.08 0.11 -0.07 0.13 3 6 0.07 -0.01 0.10 -0.09 -0.03 0.09 0.13 -0.07 0.19 4 6 -0.02 -0.01 -0.02 -0.10 -0.01 0.04 0.12 -0.02 0.06 5 6 -0.10 0.05 -0.07 -0.07 -0.04 0.08 0.14 -0.05 0.17 6 6 -0.09 0.11 -0.01 -0.07 -0.05 0.06 0.13 -0.05 0.12 7 1 -0.15 0.15 -0.05 -0.07 -0.05 0.06 0.15 -0.07 0.13 8 1 -0.17 0.04 -0.16 -0.05 -0.03 0.08 0.15 -0.06 0.19 9 1 0.13 -0.05 0.14 -0.09 -0.03 0.10 0.12 -0.07 0.23 10 1 0.14 0.06 0.23 -0.11 -0.06 0.08 0.12 -0.07 0.15 11 6 0.00 0.17 0.11 -0.07 0.01 -0.15 0.01 0.03 -0.12 12 1 -0.01 0.31 -0.05 -0.13 -0.01 -0.16 0.03 0.04 -0.11 13 6 0.04 -0.07 0.04 0.04 0.08 -0.22 -0.09 0.03 -0.07 14 1 -0.01 0.26 0.29 -0.17 0.01 -0.22 -0.02 0.04 -0.10 15 1 0.10 -0.16 0.17 0.04 0.09 -0.23 -0.13 0.04 -0.09 16 7 0.02 -0.16 -0.14 0.04 0.09 -0.18 -0.23 0.04 -0.10 17 1 0.04 -0.09 -0.22 0.09 0.09 -0.14 -0.27 0.01 -0.08 18 1 0.02 -0.17 -0.17 0.04 0.07 -0.22 -0.25 0.13 -0.14 19 6 0.03 -0.05 0.00 0.12 0.02 -0.03 -0.10 0.01 0.00 20 8 0.08 -0.05 0.11 0.16 -0.03 0.18 -0.11 0.01 -0.01 21 8 -0.05 -0.03 -0.19 0.25 -0.02 0.10 -0.12 0.02 0.00 22 1 -0.06 -0.02 -0.20 0.34 -0.11 0.36 -0.12 0.04 0.00 23 8 -0.04 -0.07 -0.10 -0.13 0.04 -0.08 0.06 0.09 -0.25 24 1 0.02 -0.10 -0.06 -0.15 0.06 -0.10 0.02 0.12 -0.33 7 8 9 A A A Frequencies -- 265.9970 297.6032 329.1294 Red. masses -- 1.9110 2.2975 2.2566 Frc consts -- 0.0797 0.1199 0.1440 IR Inten -- 21.6453 16.9766 9.2628 Raman Activ -- 1.2087 0.5292 4.4819 Depolar (P) -- 0.7241 0.7235 0.5832 Depolar (U) -- 0.8400 0.8396 0.7367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 0.11 -0.03 -0.02 0.03 -0.08 2 6 0.00 -0.04 -0.01 0.02 0.10 0.00 0.00 0.02 -0.03 3 6 -0.01 -0.02 0.00 0.05 0.04 0.05 0.02 0.00 0.03 4 6 0.01 -0.01 0.00 0.01 0.02 0.04 0.02 0.00 0.04 5 6 0.02 -0.01 -0.01 -0.02 0.04 0.06 0.01 0.00 0.06 6 6 0.02 -0.03 -0.01 -0.02 0.10 0.01 -0.01 0.02 -0.04 7 1 0.03 -0.04 -0.02 -0.05 0.12 0.02 -0.01 0.03 -0.06 8 1 0.03 -0.01 -0.02 -0.04 0.02 0.08 0.02 -0.01 0.09 9 1 -0.02 -0.01 0.00 0.08 0.02 0.07 0.02 -0.01 0.06 10 1 -0.01 -0.04 -0.01 0.04 0.12 -0.02 0.01 0.02 -0.02 11 6 0.00 0.03 0.03 -0.01 -0.11 -0.08 -0.02 -0.01 -0.03 12 1 0.08 0.05 0.04 -0.16 -0.27 0.03 -0.01 -0.04 0.00 13 6 -0.03 0.06 0.06 -0.02 -0.04 -0.06 -0.04 0.00 0.00 14 1 -0.05 0.05 0.05 0.14 -0.22 -0.23 0.03 -0.03 -0.05 15 1 -0.08 0.03 0.08 -0.05 0.03 -0.14 -0.13 -0.07 0.05 16 7 0.06 -0.02 -0.07 0.06 0.01 0.07 0.20 -0.05 -0.02 17 1 0.61 0.18 0.11 0.51 0.06 0.36 -0.33 -0.07 -0.41 18 1 0.10 -0.39 -0.54 0.10 -0.28 -0.26 0.22 0.13 0.68 19 6 -0.05 0.06 0.04 -0.02 -0.03 -0.03 -0.06 0.04 0.02 20 8 -0.16 -0.02 0.04 0.00 -0.02 0.00 -0.13 -0.03 0.07 21 8 0.07 0.01 -0.03 -0.05 -0.03 0.03 0.03 0.01 -0.01 22 1 0.05 -0.10 -0.06 -0.03 0.02 0.08 0.04 -0.07 0.03 23 8 0.02 0.04 0.01 -0.02 -0.10 -0.07 0.00 -0.01 -0.04 24 1 -0.02 0.05 0.04 0.10 -0.15 -0.11 -0.01 0.02 -0.17 10 11 12 A A A Frequencies -- 352.8706 362.2148 392.6774 Red. masses -- 2.4781 1.2335 4.1724 Frc consts -- 0.1818 0.0954 0.3791 IR Inten -- 7.2980 118.4249 0.3498 Raman Activ -- 1.7299 4.1044 4.0261 Depolar (P) -- 0.1872 0.7371 0.4683 Depolar (U) -- 0.3154 0.8487 0.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.14 -0.01 0.00 -0.04 0.01 0.02 -0.13 2 6 0.02 0.01 0.08 0.00 0.00 -0.02 -0.06 0.05 -0.08 3 6 0.00 0.06 -0.07 0.00 -0.01 0.01 -0.02 0.03 0.10 4 6 0.01 0.06 -0.08 0.00 -0.01 0.02 -0.04 0.00 0.13 5 6 0.00 0.07 -0.07 0.01 -0.02 0.04 0.01 -0.02 0.10 6 6 0.04 0.02 0.10 -0.01 -0.01 -0.02 -0.02 0.01 -0.12 7 1 0.07 0.00 0.15 -0.01 -0.01 0.00 -0.05 0.04 -0.16 8 1 -0.01 0.08 -0.09 0.02 -0.04 0.09 0.07 0.01 0.13 9 1 -0.02 0.08 -0.12 -0.01 0.00 -0.04 -0.01 0.02 0.10 10 1 0.03 0.01 0.10 -0.01 0.00 -0.03 -0.12 0.02 -0.10 11 6 -0.01 -0.13 0.00 0.00 0.03 -0.01 0.10 -0.11 0.07 12 1 -0.13 -0.34 0.18 0.03 0.09 -0.05 0.13 -0.31 0.29 13 6 -0.02 0.03 -0.02 0.00 -0.01 0.00 0.03 -0.01 0.16 14 1 0.01 -0.26 -0.28 -0.01 0.07 0.07 0.22 -0.24 -0.14 15 1 -0.07 0.00 -0.01 0.01 0.00 0.00 -0.03 -0.06 0.20 16 7 -0.04 -0.01 -0.11 0.03 0.00 0.02 -0.16 -0.10 -0.02 17 1 -0.22 0.00 -0.26 0.03 0.00 0.04 -0.22 -0.06 -0.13 18 1 -0.06 0.10 0.01 0.03 -0.01 0.05 -0.21 0.03 -0.22 19 6 -0.02 0.05 0.01 0.00 -0.01 0.00 0.07 0.07 0.10 20 8 -0.07 0.01 0.03 0.01 -0.01 0.00 0.02 0.08 -0.05 21 8 0.05 0.03 -0.02 -0.01 -0.01 0.01 0.17 0.05 -0.08 22 1 0.05 -0.04 0.00 -0.01 0.01 0.01 0.08 -0.11 -0.31 23 8 0.03 -0.09 0.00 -0.02 0.04 -0.08 -0.10 -0.05 -0.07 24 1 0.25 -0.27 0.47 0.18 -0.24 0.92 0.00 -0.10 -0.04 13 14 15 A A A Frequencies -- 423.9067 429.6423 488.1321 Red. masses -- 3.1377 3.0972 5.4234 Frc consts -- 0.3322 0.3368 0.7614 IR Inten -- 2.9400 8.1882 12.7469 Raman Activ -- 0.1613 0.1613 1.9636 Depolar (P) -- 0.7106 0.6205 0.4271 Depolar (U) -- 0.8308 0.7658 0.5985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.11 -0.04 0.20 0.02 -0.09 2 6 0.01 -0.09 0.19 -0.09 -0.05 -0.10 0.06 0.07 0.09 3 6 -0.06 0.12 -0.17 -0.02 0.11 0.14 0.00 0.09 0.00 4 6 0.00 0.07 0.02 -0.01 0.15 0.04 -0.21 0.02 -0.06 5 6 0.07 0.01 0.19 0.03 0.15 -0.06 -0.01 -0.10 -0.04 6 6 -0.01 0.02 -0.19 0.08 -0.11 0.05 0.05 -0.10 0.02 7 1 0.00 0.05 -0.43 0.22 -0.19 0.11 -0.05 -0.07 0.20 8 1 0.17 0.01 0.34 0.16 0.26 -0.15 0.15 -0.04 0.07 9 1 -0.16 0.21 -0.34 -0.12 0.14 0.27 0.15 -0.02 0.06 10 1 0.01 -0.18 0.39 -0.23 -0.09 -0.18 -0.02 -0.04 0.22 11 6 -0.01 0.03 0.00 0.00 0.08 0.00 0.26 0.02 -0.10 12 1 0.06 0.12 -0.07 0.14 0.28 -0.16 0.30 -0.09 0.03 13 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.11 0.07 0.02 14 1 -0.09 0.10 0.10 -0.12 0.21 0.22 0.29 -0.04 -0.19 15 1 0.01 0.01 -0.01 0.02 0.00 0.01 0.07 0.08 -0.01 16 7 0.00 0.01 0.00 0.02 0.02 0.02 0.06 0.07 -0.08 17 1 0.05 0.01 0.04 0.03 0.01 0.04 0.02 0.10 -0.15 18 1 0.00 -0.02 -0.03 0.02 0.00 0.03 0.06 0.10 -0.04 19 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.04 -0.05 0.07 20 8 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.08 -0.10 -0.01 21 8 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.15 0.00 0.04 22 1 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.21 0.27 -0.16 23 8 0.00 -0.09 -0.01 -0.03 -0.18 -0.05 -0.23 -0.01 0.09 24 1 0.12 -0.12 -0.15 0.26 -0.29 -0.12 -0.23 -0.01 0.08 16 17 18 A A A Frequencies -- 511.5344 561.3613 622.3654 Red. masses -- 3.1526 2.6398 1.4108 Frc consts -- 0.4860 0.4901 0.3220 IR Inten -- 18.1965 7.0622 72.6750 Raman Activ -- 1.8039 0.2891 5.1008 Depolar (P) -- 0.3367 0.6921 0.3982 Depolar (U) -- 0.5037 0.8180 0.5696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.12 0.11 -0.03 0.16 -0.02 0.00 0.02 2 6 -0.04 0.01 -0.10 0.04 0.05 0.00 -0.02 -0.01 0.01 3 6 -0.01 -0.02 0.01 0.02 0.04 -0.03 -0.02 -0.01 -0.01 4 6 0.07 -0.05 0.18 -0.01 -0.06 0.19 0.02 -0.01 0.02 5 6 0.01 0.01 0.01 0.00 -0.03 -0.06 -0.02 0.02 0.00 6 6 -0.02 0.02 -0.08 0.03 -0.02 -0.01 -0.01 0.01 0.02 7 1 -0.05 0.08 -0.32 -0.09 0.09 -0.30 -0.02 0.02 -0.02 8 1 -0.06 0.08 -0.23 -0.03 0.11 -0.43 -0.06 0.02 -0.06 9 1 -0.09 0.07 -0.20 0.00 0.12 -0.43 -0.05 0.02 -0.07 10 1 -0.08 0.08 -0.33 -0.05 0.12 -0.29 -0.02 0.01 -0.03 11 6 -0.01 -0.03 0.12 0.05 0.00 -0.09 -0.02 0.01 -0.08 12 1 -0.02 -0.21 0.30 -0.01 0.16 -0.27 -0.04 0.02 -0.10 13 6 0.08 0.13 0.04 -0.01 -0.09 -0.09 -0.01 0.00 -0.01 14 1 -0.06 -0.13 -0.15 0.00 0.11 0.12 -0.05 0.03 -0.06 15 1 0.23 0.14 0.07 -0.14 -0.08 -0.14 -0.11 0.01 -0.04 16 7 0.04 0.10 -0.12 -0.02 -0.04 0.06 0.02 0.02 -0.01 17 1 -0.02 0.17 -0.27 -0.01 -0.13 0.20 0.04 0.02 -0.01 18 1 0.03 0.13 -0.13 -0.03 -0.02 0.07 0.04 -0.02 0.06 19 6 0.03 -0.06 -0.03 -0.03 0.05 0.00 0.04 -0.02 0.13 20 8 0.01 -0.10 0.01 -0.06 0.03 0.02 0.02 0.01 -0.02 21 8 -0.13 -0.02 0.05 0.05 0.04 -0.02 0.01 -0.03 0.04 22 1 -0.12 0.24 0.07 0.07 -0.07 0.06 -0.32 0.03 -0.90 23 8 0.02 0.01 -0.06 -0.09 0.01 -0.01 0.03 0.00 -0.01 24 1 0.03 0.00 -0.06 -0.09 0.01 -0.01 0.03 0.00 -0.01 19 20 21 A A A Frequencies -- 648.9576 657.4892 717.4626 Red. masses -- 3.8754 6.6563 3.5111 Frc consts -- 0.9616 1.6954 1.0649 IR Inten -- 28.5661 0.6380 15.8733 Raman Activ -- 3.9898 4.9035 6.1323 Depolar (P) -- 0.4837 0.7193 0.1895 Depolar (U) -- 0.6521 0.8367 0.3186 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.01 -0.10 -0.02 0.06 -0.05 0.19 2 6 0.08 -0.02 0.01 0.27 -0.19 -0.12 0.04 0.06 -0.14 3 6 0.07 0.06 -0.02 0.27 0.17 -0.01 0.09 0.01 0.09 4 6 -0.02 0.00 0.06 0.01 0.10 0.02 -0.08 0.05 -0.17 5 6 -0.01 0.00 -0.03 -0.28 0.16 0.11 0.08 -0.06 0.08 6 6 0.01 -0.06 0.02 -0.30 -0.20 0.01 0.04 0.02 -0.14 7 1 -0.01 -0.04 -0.03 -0.22 -0.24 -0.02 0.03 0.04 -0.22 8 1 0.04 0.07 -0.13 -0.21 0.20 0.12 0.21 -0.08 0.30 9 1 0.07 0.08 -0.15 0.17 0.22 0.03 0.22 -0.10 0.33 10 1 0.05 -0.01 -0.05 0.20 -0.23 -0.10 0.05 0.08 -0.17 11 6 -0.01 0.02 0.00 0.01 -0.04 -0.01 -0.06 -0.04 0.10 12 1 0.04 -0.11 0.16 -0.06 -0.12 0.04 -0.13 0.03 0.01 13 6 -0.17 0.10 0.07 0.04 -0.03 -0.03 -0.03 -0.02 -0.07 14 1 0.02 -0.05 -0.14 0.05 -0.09 -0.11 -0.15 0.01 0.16 15 1 -0.15 0.10 0.08 0.02 -0.03 -0.04 0.04 0.00 -0.08 16 7 0.04 0.06 -0.05 -0.02 -0.02 0.01 -0.01 0.02 -0.02 17 1 0.10 0.20 -0.20 -0.02 -0.06 0.07 0.00 -0.03 0.06 18 1 0.11 -0.16 0.20 -0.03 0.02 -0.03 0.00 0.02 0.04 19 6 -0.14 -0.05 0.06 0.03 0.01 -0.01 -0.07 0.02 -0.11 20 8 0.14 0.18 -0.04 -0.03 -0.04 0.01 0.01 0.03 0.05 21 8 -0.01 -0.23 -0.04 0.01 0.06 0.01 0.03 -0.03 0.06 22 1 0.06 -0.64 0.18 -0.02 0.15 -0.07 -0.17 -0.07 -0.52 23 8 -0.06 0.01 0.01 0.02 0.09 0.02 -0.09 0.00 0.04 24 1 -0.06 0.01 0.01 -0.06 0.12 0.05 -0.07 -0.02 0.05 22 23 24 A A A Frequencies -- 744.1158 794.0595 812.5671 Red. masses -- 3.7332 4.2347 1.4565 Frc consts -- 1.2179 1.5732 0.5666 IR Inten -- 19.2883 29.2164 43.7748 Raman Activ -- 2.3743 13.0658 4.7620 Depolar (P) -- 0.4425 0.1277 0.5059 Depolar (U) -- 0.6135 0.2265 0.6719 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.18 0.08 -0.01 0.01 0.00 -0.01 0.03 2 6 -0.07 0.02 -0.06 -0.12 0.06 0.03 -0.01 0.02 -0.07 3 6 -0.03 -0.05 0.09 -0.11 0.00 0.02 -0.02 0.04 -0.13 4 6 -0.01 0.05 -0.16 0.03 0.00 0.00 0.02 -0.03 0.08 5 6 -0.04 0.00 0.11 -0.12 0.00 0.03 0.00 0.00 0.01 6 6 -0.08 0.03 -0.06 -0.12 -0.05 0.00 0.01 0.00 0.01 7 1 -0.15 0.10 -0.27 -0.23 0.01 0.06 -0.01 0.02 -0.06 8 1 -0.09 -0.05 0.16 -0.19 -0.05 0.04 -0.04 0.04 -0.14 9 1 -0.07 -0.04 0.15 -0.15 0.01 0.12 0.18 -0.23 0.75 10 1 -0.14 0.07 -0.26 -0.21 -0.03 0.10 0.13 -0.14 0.47 11 6 0.08 0.01 -0.13 0.26 -0.03 0.04 0.00 -0.02 0.02 12 1 0.05 0.05 -0.19 0.31 0.05 -0.03 -0.02 0.04 -0.06 13 6 0.03 0.00 0.01 0.08 -0.05 -0.06 0.00 -0.01 -0.03 14 1 -0.01 0.06 -0.09 0.32 0.01 0.18 -0.04 0.02 0.08 15 1 -0.20 -0.01 -0.06 0.15 0.00 -0.09 -0.05 -0.01 -0.05 16 7 0.02 0.02 -0.01 0.01 0.03 -0.02 0.00 0.02 -0.02 17 1 0.02 0.02 -0.01 -0.05 -0.06 0.06 0.03 -0.01 0.05 18 1 0.02 0.01 0.01 -0.03 0.17 -0.10 0.01 0.02 0.03 19 6 0.07 -0.02 0.26 -0.17 0.04 -0.16 0.01 0.00 0.05 20 8 -0.02 0.02 -0.08 -0.03 0.11 0.07 -0.01 0.01 -0.01 21 8 -0.05 -0.02 -0.10 0.00 -0.09 0.05 -0.01 -0.01 -0.01 22 1 0.19 -0.11 0.59 -0.11 -0.35 -0.26 0.01 -0.02 0.05 23 8 0.08 0.00 0.00 0.17 0.00 -0.04 -0.01 0.01 -0.02 24 1 0.06 0.00 0.02 0.13 0.02 -0.02 0.00 -0.01 0.03 25 26 27 A A A Frequencies -- 839.1098 857.1331 873.9341 Red. masses -- 1.5931 4.7088 2.3249 Frc consts -- 0.6609 2.0382 1.0462 IR Inten -- 39.0602 6.7835 41.6369 Raman Activ -- 5.8321 20.0940 10.3586 Depolar (P) -- 0.4569 0.1229 0.1049 Depolar (U) -- 0.6273 0.2189 0.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.07 -0.01 0.03 -0.02 0.02 -0.09 2 6 0.01 -0.01 0.00 -0.08 0.23 0.07 0.00 0.03 0.00 3 6 0.01 -0.01 0.00 0.01 0.21 0.04 0.02 0.01 0.06 4 6 0.02 -0.03 0.08 -0.01 -0.01 0.04 -0.01 0.01 -0.05 5 6 -0.02 0.04 -0.11 0.00 -0.20 -0.10 0.00 -0.03 0.05 6 6 -0.01 0.04 -0.08 -0.09 -0.24 -0.08 0.00 -0.02 0.04 7 1 0.15 -0.15 0.56 -0.23 -0.21 0.17 -0.07 0.04 -0.14 8 1 0.14 -0.18 0.66 0.21 -0.21 0.18 -0.10 0.09 -0.38 9 1 -0.02 0.03 -0.14 0.16 0.12 0.12 -0.04 0.10 -0.32 10 1 0.03 0.00 0.00 -0.25 0.13 0.11 0.03 0.00 0.13 11 6 0.01 -0.05 0.05 -0.10 0.04 -0.01 0.02 -0.11 0.15 12 1 -0.01 0.07 -0.08 -0.15 -0.06 0.09 0.09 0.11 -0.05 13 6 0.02 -0.04 -0.05 -0.12 0.04 0.03 -0.07 -0.06 -0.06 14 1 -0.04 0.02 0.18 -0.14 -0.01 -0.13 0.06 0.01 0.46 15 1 -0.04 -0.02 -0.09 -0.13 0.02 0.06 -0.16 -0.04 -0.11 16 7 0.00 0.05 -0.04 -0.02 -0.03 0.01 -0.02 0.11 -0.13 17 1 0.02 -0.03 0.08 0.08 0.04 0.00 0.19 -0.06 0.31 18 1 0.01 0.07 0.02 0.04 -0.23 0.22 0.07 -0.02 0.37 19 6 0.01 0.00 0.08 0.06 -0.03 -0.01 0.05 -0.01 0.07 20 8 -0.02 0.02 -0.01 0.04 -0.06 -0.02 0.00 -0.02 -0.02 21 8 -0.01 -0.01 -0.02 0.02 0.06 0.00 0.01 0.03 -0.02 22 1 0.01 -0.07 0.05 0.03 0.23 0.01 0.03 0.07 0.04 23 8 -0.02 0.00 -0.01 0.17 0.01 -0.04 0.02 0.00 0.01 24 1 -0.03 0.02 -0.05 0.14 0.02 -0.04 0.01 0.00 0.02 28 29 30 A A A Frequencies -- 892.2468 911.1166 934.7670 Red. masses -- 1.5386 2.1408 1.3629 Frc consts -- 0.7217 1.0471 0.7017 IR Inten -- 150.0141 27.9416 3.0126 Raman Activ -- 5.2115 7.5385 0.3925 Depolar (P) -- 0.4485 0.4737 0.6869 Depolar (U) -- 0.6193 0.6428 0.8144 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 -0.03 0.02 -0.03 0.01 -0.01 0.04 2 6 -0.01 -0.05 -0.02 -0.01 0.02 -0.01 -0.03 0.03 -0.13 3 6 -0.04 -0.05 -0.02 0.02 0.03 0.03 0.01 -0.03 0.07 4 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 0.05 0.00 0.04 -0.06 0.00 -0.01 0.01 0.00 6 6 0.00 0.03 -0.01 0.01 -0.06 -0.01 0.00 0.00 0.00 7 1 0.04 0.01 0.03 0.02 -0.07 -0.01 0.01 0.00 0.01 8 1 0.00 -0.01 0.16 0.08 0.03 -0.17 -0.01 0.00 0.01 9 1 -0.07 -0.05 0.09 -0.01 0.07 -0.13 -0.11 0.12 -0.44 10 1 0.00 -0.04 -0.04 0.03 -0.03 0.16 0.19 -0.24 0.79 11 6 0.07 0.09 -0.03 -0.10 0.09 0.00 0.02 0.01 -0.03 12 1 0.06 -0.15 0.23 -0.27 -0.15 0.19 0.01 0.00 -0.02 13 6 -0.06 0.00 0.03 0.20 -0.07 -0.02 -0.02 0.03 0.00 14 1 0.13 -0.04 -0.28 -0.09 -0.06 -0.33 -0.02 0.01 -0.07 15 1 0.00 -0.05 0.12 0.36 -0.13 0.10 -0.03 0.03 0.00 16 7 -0.05 -0.01 -0.07 0.00 0.01 -0.05 0.00 -0.03 0.03 17 1 0.25 -0.17 0.44 0.07 -0.29 0.45 -0.02 0.04 -0.09 18 1 0.08 -0.23 0.60 -0.02 0.21 0.09 -0.01 -0.05 -0.04 19 6 0.00 -0.01 -0.05 -0.03 0.03 0.07 0.00 0.00 -0.02 20 8 0.02 -0.03 0.00 -0.06 0.07 0.01 0.01 -0.01 0.00 21 8 0.02 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 0.00 22 1 0.01 0.09 -0.01 -0.02 -0.25 0.04 0.00 0.03 -0.01 23 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 962.0294 1016.3092 1033.9012 Red. masses -- 1.3193 2.9602 2.6937 Frc consts -- 0.7194 1.8015 1.6965 IR Inten -- 0.7732 31.5524 0.9314 Raman Activ -- 0.4818 19.8324 0.2040 Depolar (P) -- 0.7435 0.3877 0.1265 Depolar (U) -- 0.8529 0.5587 0.2246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 -0.05 0.00 0.03 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.04 0.00 -0.02 0.18 0.06 3 6 -0.01 -0.01 -0.01 0.04 0.05 0.01 -0.02 -0.19 -0.05 4 6 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.01 0.00 0.00 5 6 0.02 -0.02 0.09 -0.02 -0.01 0.01 -0.02 0.19 0.06 6 6 -0.03 0.03 -0.12 0.00 0.07 0.00 -0.03 -0.17 -0.04 7 1 0.17 -0.21 0.73 0.01 0.05 0.12 0.22 -0.30 -0.15 8 1 -0.13 0.16 -0.56 -0.17 -0.08 -0.02 0.31 0.40 0.04 9 1 -0.01 -0.01 0.00 0.12 0.01 -0.03 0.29 -0.36 -0.17 10 1 0.00 0.01 -0.02 -0.01 0.02 0.04 0.24 0.34 0.03 11 6 0.01 0.01 -0.01 -0.07 -0.16 -0.17 -0.03 -0.02 -0.01 12 1 0.00 -0.01 0.01 0.27 0.21 -0.42 -0.03 0.02 -0.05 13 6 -0.02 0.01 -0.01 0.11 0.01 0.26 0.01 0.00 0.02 14 1 0.00 0.00 -0.04 -0.46 0.13 0.23 -0.09 0.01 0.02 15 1 -0.01 0.01 -0.01 0.06 0.05 0.21 0.01 0.01 0.02 16 7 0.00 -0.01 0.01 -0.03 0.03 -0.09 0.00 0.00 -0.01 17 1 -0.01 0.02 -0.03 0.14 -0.03 0.18 0.01 0.00 0.01 18 1 0.00 -0.04 0.00 0.02 0.05 0.25 0.00 0.01 0.01 19 6 0.00 0.00 0.00 -0.03 0.01 -0.10 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.00 0.00 0.01 -0.05 0.02 0.02 -0.04 0.01 0.01 34 35 36 A A A Frequencies -- 1115.8630 1143.7177 1162.0038 Red. masses -- 2.0122 1.5635 1.6051 Frc consts -- 1.4762 1.2050 1.2769 IR Inten -- 6.2386 87.2027 149.7593 Raman Activ -- 17.7250 5.5180 1.1125 Depolar (P) -- 0.3943 0.4275 0.6825 Depolar (U) -- 0.5656 0.5989 0.8113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.01 -0.03 0.00 -0.01 0.00 0.00 2 6 -0.03 0.05 0.03 -0.06 0.02 0.01 0.01 0.00 0.00 3 6 0.05 0.04 0.00 0.05 0.03 0.00 -0.01 0.00 0.00 4 6 0.00 -0.04 -0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 5 6 -0.04 0.03 0.02 -0.05 0.03 0.02 0.01 0.00 0.00 6 6 0.04 0.04 0.01 0.06 0.01 -0.01 -0.01 0.00 0.00 7 1 0.24 -0.05 -0.10 0.42 -0.18 -0.14 -0.07 0.03 0.02 8 1 -0.34 -0.14 0.04 -0.40 -0.18 0.04 0.07 0.04 -0.01 9 1 0.29 -0.08 -0.09 0.33 -0.11 -0.11 -0.03 0.01 0.01 10 1 -0.21 -0.02 -0.02 -0.39 -0.19 0.06 0.05 0.03 -0.01 11 6 0.02 -0.02 0.05 -0.01 0.05 -0.01 0.00 -0.02 -0.01 12 1 0.38 0.03 0.12 -0.13 -0.06 0.07 0.06 0.03 -0.04 13 6 0.02 0.14 -0.13 -0.03 -0.10 0.04 0.02 0.00 -0.02 14 1 -0.44 0.04 -0.11 0.22 -0.03 -0.04 -0.02 0.01 0.05 15 1 0.21 0.13 -0.06 -0.04 -0.14 0.08 0.65 0.28 -0.16 16 7 -0.03 -0.12 0.04 0.03 0.07 -0.01 -0.02 -0.01 0.01 17 1 0.02 -0.15 0.12 -0.03 0.07 -0.06 0.06 0.18 -0.19 18 1 0.00 -0.18 0.18 0.00 0.13 -0.16 0.05 -0.26 0.16 19 6 0.03 0.03 0.03 -0.04 -0.04 0.00 -0.09 -0.11 0.06 20 8 -0.02 0.02 0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.01 21 8 -0.02 -0.05 0.00 0.01 0.06 0.00 0.01 0.14 0.00 22 1 -0.02 0.07 -0.01 0.01 -0.14 -0.01 -0.01 -0.48 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.14 0.05 0.05 -0.16 0.06 0.05 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1198.7630 1207.7627 1211.4860 Red. masses -- 1.3722 1.1373 1.3465 Frc consts -- 1.1618 0.9775 1.1644 IR Inten -- 168.9584 0.1087 59.3717 Raman Activ -- 6.0657 5.4876 16.5918 Depolar (P) -- 0.3031 0.4548 0.4614 Depolar (U) -- 0.4652 0.6252 0.6314 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.02 0.00 0.00 0.00 0.05 0.01 -0.01 2 6 0.03 0.02 0.00 -0.05 -0.04 0.00 0.02 -0.01 -0.01 3 6 -0.02 0.02 0.01 0.05 -0.02 -0.02 -0.02 0.03 0.01 4 6 -0.04 -0.06 -0.01 -0.01 0.01 0.01 -0.04 -0.08 -0.02 5 6 0.02 0.04 0.01 0.03 0.01 0.00 0.00 0.05 0.01 6 6 -0.02 0.04 0.02 -0.03 0.03 0.02 0.01 0.02 0.00 7 1 -0.19 0.13 0.08 -0.34 0.20 0.14 0.06 -0.01 -0.02 8 1 0.28 0.20 -0.01 0.36 0.21 -0.02 0.20 0.18 0.01 9 1 -0.07 0.05 0.03 0.48 -0.25 -0.18 -0.18 0.12 0.08 10 1 0.02 0.01 0.01 -0.45 -0.27 0.02 -0.19 -0.13 0.01 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 12 1 0.38 -0.04 0.19 -0.03 0.00 -0.01 -0.34 0.01 -0.11 13 6 -0.05 -0.01 -0.03 0.01 0.01 0.00 0.03 -0.01 0.02 14 1 -0.28 0.02 -0.12 0.04 0.00 0.03 0.15 -0.02 0.07 15 1 -0.13 -0.25 0.23 0.01 0.03 -0.03 0.09 0.16 -0.16 16 7 0.04 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 17 1 -0.09 -0.17 0.15 0.01 0.01 0.00 0.06 0.13 -0.11 18 1 -0.03 0.25 -0.22 0.00 -0.03 0.04 0.02 -0.17 0.16 19 6 -0.03 -0.04 0.01 0.00 0.01 0.00 0.03 0.03 -0.01 20 8 0.03 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 21 8 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 22 1 -0.01 -0.17 -0.02 0.00 0.03 0.00 0.01 0.16 0.02 23 8 0.04 -0.03 -0.02 0.00 0.01 0.00 0.05 -0.04 -0.02 24 1 -0.37 0.13 0.12 0.14 -0.04 -0.04 -0.62 0.21 0.20 40 41 42 A A A Frequencies -- 1235.2524 1267.4329 1308.6670 Red. masses -- 2.5009 1.5716 2.1083 Frc consts -- 2.2483 1.4874 2.1274 IR Inten -- 6.1300 55.8804 62.3240 Raman Activ -- 20.8594 3.2254 21.9035 Depolar (P) -- 0.1386 0.7157 0.2513 Depolar (U) -- 0.2435 0.8343 0.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.01 -0.09 0.02 -0.05 0.00 -0.06 -0.03 -0.02 2 6 0.05 0.00 -0.01 0.01 0.02 0.00 -0.04 0.05 0.03 3 6 -0.08 -0.08 0.00 -0.02 0.00 0.00 0.05 0.01 -0.01 4 6 0.02 0.03 0.01 0.00 0.00 0.00 0.17 -0.02 -0.05 5 6 -0.06 0.05 0.03 0.01 0.01 0.00 0.07 0.02 -0.01 6 6 0.04 0.00 -0.01 -0.01 0.02 0.01 -0.05 -0.02 0.01 7 1 -0.33 0.21 0.13 -0.12 0.07 0.05 -0.21 0.05 0.05 8 1 -0.38 -0.14 0.05 -0.04 -0.02 0.01 -0.03 -0.04 -0.01 9 1 -0.20 -0.03 0.04 0.03 -0.02 -0.01 -0.13 0.12 0.07 10 1 -0.25 -0.19 0.00 0.08 0.05 0.02 -0.12 0.02 0.02 11 6 -0.11 -0.01 0.06 -0.03 0.02 -0.03 0.10 0.03 0.05 12 1 -0.32 0.00 -0.01 0.35 -0.05 0.18 -0.09 0.02 -0.02 13 6 0.00 0.00 0.00 -0.06 -0.15 -0.02 0.04 -0.10 0.01 14 1 -0.45 0.02 -0.09 -0.05 0.01 -0.05 -0.49 0.02 -0.36 15 1 -0.05 -0.02 -0.01 0.55 -0.15 0.18 -0.32 -0.06 -0.16 16 7 0.00 0.00 0.00 -0.01 0.07 0.02 -0.03 0.04 0.02 17 1 -0.01 -0.01 0.00 0.01 0.26 -0.24 0.05 0.27 -0.24 18 1 0.00 0.01 -0.02 0.03 -0.16 0.00 0.04 -0.24 0.11 19 6 0.00 -0.01 0.01 0.03 0.02 0.02 0.03 0.05 -0.03 20 8 0.01 -0.01 0.00 -0.04 0.05 0.01 0.00 -0.02 0.00 21 8 0.00 0.01 0.00 0.03 -0.06 -0.02 -0.02 0.01 0.01 22 1 0.00 -0.08 -0.01 0.04 0.49 0.02 -0.02 -0.25 -0.01 23 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.09 -0.01 0.02 24 1 0.23 -0.08 -0.08 0.07 -0.02 -0.02 -0.16 0.02 0.04 43 44 45 A A A Frequencies -- 1311.1994 1352.0409 1362.9425 Red. masses -- 2.1233 1.5233 1.7140 Frc consts -- 2.1508 1.6407 1.8759 IR Inten -- 43.5889 4.6615 26.5494 Raman Activ -- 4.4699 29.5576 3.3224 Depolar (P) -- 0.6966 0.4796 0.3057 Depolar (U) -- 0.8212 0.6483 0.4683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.02 -0.11 -0.02 0.03 0.10 0.04 2 6 -0.04 0.04 0.02 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.06 -0.02 -0.02 -0.05 0.03 0.02 0.04 -0.04 -0.02 4 6 0.21 -0.01 -0.05 0.01 -0.01 -0.01 -0.01 0.01 0.00 5 6 0.04 0.03 0.00 0.05 0.04 0.00 -0.07 -0.04 0.00 6 6 -0.04 -0.05 -0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 7 1 -0.19 0.01 0.06 -0.25 0.13 0.11 0.23 -0.12 -0.08 8 1 -0.07 -0.05 0.00 -0.21 -0.12 0.02 0.20 0.12 -0.01 9 1 -0.31 0.19 0.13 0.17 -0.08 -0.06 -0.24 0.10 0.09 10 1 -0.33 -0.12 0.05 0.19 0.12 0.01 -0.25 -0.16 0.02 11 6 -0.06 -0.03 -0.05 -0.11 0.05 -0.03 -0.07 -0.03 -0.03 12 1 0.10 -0.03 0.02 0.26 -0.12 0.29 0.38 -0.02 0.13 13 6 -0.04 0.08 -0.01 0.06 -0.01 0.00 0.01 0.00 -0.04 14 1 0.39 0.00 0.29 0.47 0.00 0.23 0.07 0.01 0.14 15 1 0.28 0.03 0.16 -0.24 0.17 -0.30 0.03 -0.24 0.24 16 7 0.03 -0.03 -0.01 -0.02 -0.01 0.00 -0.03 0.02 0.02 17 1 -0.05 -0.23 0.20 0.03 0.04 -0.05 0.02 0.13 -0.11 18 1 -0.03 0.20 -0.11 0.00 -0.05 0.06 0.02 -0.19 0.07 19 6 -0.03 -0.04 0.03 0.05 0.06 -0.02 0.11 0.11 -0.03 20 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 21 8 0.02 0.00 -0.01 -0.03 0.00 0.01 -0.05 -0.01 0.02 22 1 0.02 0.20 0.00 -0.03 -0.27 -0.01 -0.06 -0.50 -0.02 23 8 -0.11 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 24 1 -0.19 0.02 0.05 -0.06 0.01 0.02 0.09 -0.02 -0.03 46 47 48 A A A Frequencies -- 1380.4887 1382.6011 1460.7664 Red. masses -- 1.2565 2.6317 1.8370 Frc consts -- 1.4109 2.9641 2.3096 IR Inten -- 6.1876 49.7203 28.8757 Raman Activ -- 17.8576 8.3909 2.3810 Depolar (P) -- 0.4767 0.3885 0.7479 Depolar (U) -- 0.6457 0.5595 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.01 0.11 0.03 0.00 0.00 0.00 2 6 -0.03 -0.02 0.00 -0.16 -0.09 0.01 0.01 0.00 0.00 3 6 -0.01 0.02 0.01 0.12 -0.05 -0.04 0.00 0.00 0.00 4 6 0.00 0.04 0.01 0.00 0.16 0.05 0.00 0.00 0.00 5 6 0.02 0.02 0.00 -0.10 -0.04 0.01 0.00 0.00 0.00 6 6 0.02 -0.02 -0.01 0.16 -0.08 -0.06 0.00 0.00 0.00 7 1 -0.25 0.12 0.08 -0.35 0.19 0.14 -0.01 0.00 0.00 8 1 -0.17 -0.10 0.01 -0.11 -0.04 0.01 -0.01 -0.01 0.00 9 1 0.18 -0.08 -0.07 0.04 0.00 -0.01 -0.01 0.00 0.00 10 1 0.22 0.13 -0.02 0.30 0.18 -0.01 -0.02 -0.01 0.00 11 6 0.04 -0.02 0.00 -0.03 0.01 0.00 -0.04 -0.02 0.01 12 1 -0.35 0.08 -0.26 0.28 -0.03 0.16 0.08 0.04 -0.01 13 6 -0.04 0.05 -0.03 0.02 -0.04 0.01 0.17 0.07 -0.08 14 1 0.14 -0.04 0.01 -0.14 0.03 -0.02 0.17 -0.04 0.07 15 1 0.25 -0.32 0.50 -0.11 0.12 -0.22 -0.43 -0.49 0.36 16 7 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 0.02 0.03 17 1 -0.01 0.01 0.00 0.01 0.02 -0.03 0.05 0.23 -0.17 18 1 0.01 -0.07 0.01 0.00 0.02 -0.01 0.04 -0.37 0.17 19 6 0.06 0.05 -0.01 -0.03 -0.03 0.00 -0.12 -0.11 0.01 20 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.03 0.00 21 8 -0.03 0.00 0.01 0.01 0.00 0.00 0.04 0.02 -0.01 22 1 -0.03 -0.25 -0.02 0.02 0.14 0.01 0.04 0.27 0.01 23 8 0.01 -0.02 -0.01 0.03 -0.04 -0.02 0.00 0.00 0.00 24 1 -0.19 0.06 0.06 -0.51 0.17 0.17 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1487.4804 1516.4270 1566.2313 Red. masses -- 2.6687 1.1042 2.6763 Frc consts -- 3.4790 1.4961 3.8681 IR Inten -- 23.4950 2.2428 91.9818 Raman Activ -- 0.2812 10.4192 3.9476 Depolar (P) -- 0.7463 0.7497 0.5436 Depolar (U) -- 0.8547 0.8570 0.7043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 0.06 0.01 0.00 0.01 0.16 0.03 -0.03 2 6 0.13 -0.04 -0.04 0.01 0.00 0.00 -0.10 -0.11 -0.01 3 6 -0.14 -0.02 0.03 0.00 0.00 0.00 -0.10 0.10 0.05 4 6 0.00 0.13 0.04 0.00 0.00 0.00 0.19 0.02 -0.04 5 6 0.17 0.02 -0.04 0.00 0.00 0.00 -0.08 -0.10 -0.01 6 6 -0.12 -0.08 0.01 0.00 0.00 0.00 -0.10 0.08 0.05 7 1 0.08 -0.20 -0.08 -0.01 0.00 0.00 0.41 -0.18 -0.14 8 1 -0.34 -0.32 -0.01 -0.01 -0.01 0.00 0.36 0.15 -0.04 9 1 0.27 -0.25 -0.14 0.00 -0.01 0.00 0.43 -0.16 -0.15 10 1 -0.24 -0.27 -0.02 -0.03 -0.02 0.00 0.42 0.18 -0.04 11 6 0.01 -0.04 -0.02 -0.06 -0.01 0.07 -0.03 -0.01 0.01 12 1 0.23 -0.03 0.06 0.31 0.51 -0.37 -0.01 0.00 0.01 13 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 14 1 -0.22 0.05 0.03 0.28 -0.35 -0.53 -0.05 0.00 0.01 15 1 -0.01 0.00 -0.02 0.00 0.06 -0.06 0.01 -0.01 0.01 16 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 18 1 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.05 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.01 24 1 -0.40 0.12 0.12 -0.01 0.00 0.00 -0.14 0.03 0.04 52 53 54 A A A Frequencies -- 1647.5595 1674.2574 1676.6394 Red. masses -- 5.7728 1.3023 3.2872 Frc consts -- 9.2325 2.1509 5.4444 IR Inten -- 16.2171 39.0007 56.3632 Raman Activ -- 4.5187 21.2480 49.0049 Depolar (P) -- 0.7479 0.5399 0.4427 Depolar (U) -- 0.8558 0.7012 0.6137 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.27 -0.09 0.04 0.01 -0.01 0.13 0.04 -0.02 2 6 0.06 0.16 0.03 -0.06 -0.02 0.01 -0.19 -0.08 0.02 3 6 0.10 -0.20 -0.08 0.05 -0.01 -0.01 0.17 -0.02 -0.05 4 6 -0.01 0.37 0.11 -0.04 -0.01 0.01 -0.15 -0.05 0.02 5 6 -0.01 -0.19 -0.05 0.06 0.02 -0.01 0.20 0.08 -0.02 6 6 -0.16 0.18 0.09 -0.05 0.01 0.01 -0.18 0.02 0.05 7 1 0.35 -0.08 -0.10 0.05 -0.05 -0.02 0.15 -0.15 -0.08 8 1 0.18 -0.10 -0.07 -0.06 -0.05 0.00 -0.20 -0.16 0.00 9 1 -0.26 -0.03 0.05 -0.05 0.05 0.02 -0.14 0.15 0.08 10 1 -0.22 0.00 0.05 0.06 0.05 -0.01 0.22 0.16 0.00 11 6 0.00 0.03 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 -0.17 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.02 14 1 0.13 -0.01 0.01 -0.01 0.00 0.00 -0.04 0.00 0.00 15 1 0.00 0.01 0.00 0.01 -0.07 0.05 0.00 0.04 -0.03 16 7 0.00 0.00 0.00 -0.03 -0.07 0.01 0.02 0.05 -0.01 17 1 -0.01 -0.02 0.01 0.56 0.40 -0.13 -0.42 -0.30 0.10 18 1 0.00 -0.02 -0.01 -0.14 0.63 0.20 0.10 -0.48 -0.14 19 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.02 -0.01 -0.01 20 8 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 23 8 0.02 -0.05 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 24 1 -0.42 0.13 0.14 0.03 -0.01 -0.01 0.10 -0.03 -0.03 55 56 57 A A A Frequencies -- 1845.8936 3045.1193 3070.8483 Red. masses -- 8.5012 1.0592 1.0871 Frc consts -- 17.0665 5.7866 6.0398 IR Inten -- 255.2508 23.0230 7.3590 Raman Activ -- 11.5231 88.2707 56.5666 Depolar (P) -- 0.1819 0.0918 0.5751 Depolar (U) -- 0.3078 0.1681 0.7302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.03 -0.01 0.06 0.00 0.04 0.00 12 1 -0.05 0.01 -0.02 0.17 -0.52 -0.47 0.05 -0.13 -0.12 13 6 0.05 -0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.06 -0.05 14 1 0.01 0.00 0.01 0.16 0.61 -0.26 -0.09 -0.32 0.14 15 1 0.20 0.04 -0.01 -0.02 0.09 0.08 -0.19 0.68 0.58 16 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.23 -0.14 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 18 1 0.05 -0.27 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.42 0.48 0.18 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.24 -0.31 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.44 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 58 59 60 A A A Frequencies -- 3093.6911 3167.2031 3180.3242 Red. masses -- 1.1028 1.0876 1.0890 Frc consts -- 6.2186 6.4281 6.4897 IR Inten -- 24.5469 21.4848 12.2555 Raman Activ -- 31.8912 73.4530 55.6810 Depolar (P) -- 0.5298 0.4859 0.4985 Depolar (U) -- 0.6927 0.6540 0.6653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.04 -0.07 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 -0.01 7 1 -0.01 -0.02 0.00 0.02 0.04 0.01 0.48 0.83 0.12 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 -0.17 -0.07 9 1 0.00 0.00 0.00 0.45 0.77 0.12 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.19 -0.36 -0.15 -0.05 0.08 0.04 11 6 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 0.46 0.44 0.00 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.15 0.56 -0.25 0.00 0.00 0.00 0.01 0.02 -0.01 15 1 -0.08 0.29 0.25 0.00 0.00 0.00 0.00 0.01 0.01 16 7 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3188.5034 3217.1587 3475.8466 Red. masses -- 1.0933 1.0930 1.0483 Frc consts -- 6.5491 6.6655 7.4623 IR Inten -- 13.6866 6.9092 1.3138 Raman Activ -- 99.4319 137.7817 95.8276 Depolar (P) -- 0.1804 0.2430 0.1002 Depolar (U) -- 0.3056 0.3910 0.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 -0.07 -0.03 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 -0.04 -0.07 -0.01 0.11 0.18 0.03 0.00 0.00 0.00 8 1 -0.03 0.04 0.02 -0.46 0.79 0.33 0.00 0.00 0.00 9 1 0.22 0.37 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.41 0.73 0.32 0.01 -0.03 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.53 0.37 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.13 -0.09 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 64 65 66 A A A Frequencies -- 3568.6939 3679.8441 3750.7508 Red. masses -- 1.0936 1.0639 1.0659 Frc consts -- 8.2056 8.4881 8.8353 IR Inten -- 7.1010 51.3417 47.1287 Raman Activ -- 35.4012 186.1894 139.0655 Depolar (P) -- 0.6974 0.3182 0.2862 Depolar (U) -- 0.8217 0.4828 0.4450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 7 -0.07 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.28 -0.50 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.71 0.15 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.06 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.94 -0.01 -0.33 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.90 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 181.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 762.188375339.551225714.96218 X 0.99999 0.00538 -0.00097 Y -0.00537 0.99990 0.01289 Z 0.00103 -0.01289 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11364 0.01622 0.01516 Rotational constants (GHZ): 2.36784 0.33799 0.31579 Zero-point vibrational energy 509961.0 (Joules/Mol) 121.88361 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.73 68.08 92.86 101.18 236.78 (Kelvin) 268.41 382.71 428.18 473.54 507.70 521.15 564.97 609.91 618.16 702.31 735.98 807.67 895.44 933.70 945.98 1032.27 1070.62 1142.47 1169.10 1207.29 1233.22 1257.39 1283.74 1310.89 1344.92 1384.14 1462.24 1487.55 1605.48 1645.55 1671.86 1724.75 1737.70 1743.06 1777.25 1823.55 1882.88 1886.52 1945.28 1960.97 1986.21 1989.25 2101.71 2140.15 2181.80 2253.45 2370.47 2408.88 2412.31 2655.83 4381.24 4418.26 4451.13 4556.89 4575.77 4587.54 4628.77 5000.96 5134.55 5294.47 5396.49 Zero-point correction= 0.194234 (Hartree/Particle) Thermal correction to Energy= 0.206507 Thermal correction to Enthalpy= 0.207451 Thermal correction to Gibbs Free Energy= 0.154516 Sum of electronic and zero-point Energies= -629.809718 Sum of electronic and thermal Energies= -629.797445 Sum of electronic and thermal Enthalpies= -629.796501 Sum of electronic and thermal Free Energies= -629.849436 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.585 46.491 111.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.488 Rotational 0.889 2.981 31.520 Vibrational 127.807 40.530 38.403 Vibration 1 0.594 1.981 5.288 Vibration 2 0.595 1.979 4.926 Vibration 3 0.597 1.971 4.313 Vibration 4 0.598 1.968 4.144 Vibration 5 0.623 1.886 2.497 Vibration 6 0.632 1.858 2.262 Vibration 7 0.672 1.735 1.622 Vibration 8 0.691 1.678 1.430 Vibration 9 0.712 1.617 1.264 Vibration 10 0.729 1.569 1.153 Vibration 11 0.736 1.550 1.113 Vibration 12 0.760 1.486 0.990 Vibration 13 0.786 1.418 0.879 Vibration 14 0.791 1.406 0.860 Vibration 15 0.844 1.276 0.688 Vibration 16 0.867 1.224 0.630 Vibration 17 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.846905D-71 -71.072165 -163.649708 Total V=0 0.185798D+19 18.269040 42.066019 Vib (Bot) 0.512223D-85 -85.290541 -196.388728 Vib (Bot) 1 0.524788D+01 0.719984 1.657824 Vib (Bot) 2 0.436968D+01 0.640450 1.474690 Vib (Bot) 3 0.319798D+01 0.504876 1.162519 Vib (Bot) 4 0.293257D+01 0.467249 1.075880 Vib (Bot) 5 0.122669D+01 0.088736 0.204321 Vib (Bot) 6 0.107417D+01 0.031074 0.071551 Vib (Bot) 7 0.728029D+00 -0.137851 -0.317415 Vib (Bot) 8 0.639887D+00 -0.193896 -0.446463 Vib (Bot) 9 0.568002D+00 -0.245650 -0.565630 Vib (Bot) 10 0.521877D+00 -0.282432 -0.650324 Vib (Bot) 11 0.505280D+00 -0.296468 -0.682643 Vib (Bot) 12 0.456320D+00 -0.340731 -0.784562 Vib (Bot) 13 0.412977D+00 -0.384074 -0.884363 Vib (Bot) 14 0.405657D+00 -0.391841 -0.902247 Vib (Bot) 15 0.340228D+00 -0.468230 -1.078141 Vib (Bot) 16 0.317991D+00 -0.497586 -1.145733 Vib (Bot) 17 0.276500D+00 -0.558305 -1.285545 Vib (V=0) 0.112374D+05 4.050664 9.326999 Vib (V=0) 1 0.577164D+01 0.761300 1.752957 Vib (V=0) 2 0.489819D+01 0.690036 1.588867 Vib (V=0) 3 0.373683D+01 0.572503 1.318238 Vib (V=0) 4 0.347489D+01 0.540941 1.245564 Vib (V=0) 5 0.182468D+01 0.261186 0.601404 Vib (V=0) 6 0.168484D+01 0.226559 0.521671 Vib (V=0) 7 0.138319D+01 0.140882 0.324393 Vib (V=0) 8 0.131207D+01 0.117957 0.271605 Vib (V=0) 9 0.125672D+01 0.099239 0.228506 Vib (V=0) 10 0.122274D+01 0.087335 0.201095 Vib (V=0) 11 0.121085D+01 0.083090 0.191323 Vib (V=0) 12 0.117693D+01 0.070749 0.162905 Vib (V=0) 13 0.114850D+01 0.060130 0.138455 Vib (V=0) 14 0.114386D+01 0.058373 0.134410 Vib (V=0) 15 0.110478D+01 0.043274 0.099643 Vib (V=0) 16 0.109255D+01 0.038442 0.088516 Vib (V=0) 17 0.107136D+01 0.029935 0.068929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957721D+08 7.981239 18.377482 Rotational 0.172638D+07 6.237137 14.361538 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001190 0.000002682 0.000000786 2 6 -0.000000859 -0.000001677 0.000001142 3 6 0.000001927 0.000001846 -0.000000944 4 6 0.000000685 -0.000007031 -0.000001100 5 6 -0.000000618 0.000001725 -0.000000895 6 6 -0.000000330 0.000000121 -0.000002738 7 1 0.000000931 0.000000222 -0.000000564 8 1 0.000002101 0.000000552 -0.000001377 9 1 0.000000070 0.000000307 -0.000001280 10 1 -0.000000919 -0.000000327 -0.000000480 11 6 0.000002794 0.000000429 -0.000002492 12 1 -0.000000341 -0.000000029 0.000000097 13 6 -0.000004953 0.000002755 0.000000870 14 1 0.000000498 -0.000000286 0.000002347 15 1 -0.000001007 -0.000001923 0.000001018 16 7 -0.000000028 0.000001166 -0.000000191 17 1 -0.000001118 -0.000001729 0.000001709 18 1 -0.000000689 -0.000002139 0.000001331 19 6 -0.000001335 -0.000001298 0.000002839 20 8 -0.000000655 0.000000086 0.000001843 21 8 0.000000800 -0.000000732 0.000000652 22 1 -0.000000392 0.000002659 0.000001957 23 8 0.000002211 0.000003334 -0.000002708 24 1 0.000000038 -0.000000713 -0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007031 RMS 0.000001768 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000003( 25) 0.000001( 49) 2 C -0.000001( 2) -0.000002( 26) 0.000001( 50) 3 C 0.000002( 3) 0.000002( 27) -0.000001( 51) 4 C 0.000001( 4) -0.000007( 28) -0.000001( 52) 5 C -0.000001( 5) 0.000002( 29) -0.000001( 53) 6 C 0.000000( 6) 0.000000( 30) -0.000003( 54) 7 H 0.000001( 7) 0.000000( 31) -0.000001( 55) 8 H 0.000002( 8) 0.000001( 32) -0.000001( 56) 9 H 0.000000( 9) 0.000000( 33) -0.000001( 57) 10 H -0.000001( 10) 0.000000( 34) 0.000000( 58) 11 C 0.000003( 11) 0.000000( 35) -0.000002( 59) 12 H 0.000000( 12) 0.000000( 36) 0.000000( 60) 13 C -0.000005( 13) 0.000003( 37) 0.000001( 61) 14 H 0.000000( 14) 0.000000( 38) 0.000002( 62) 15 H -0.000001( 15) -0.000002( 39) 0.000001( 63) 16 N 0.000000( 16) 0.000001( 40) 0.000000( 64) 17 H -0.000001( 17) -0.000002( 41) 0.000002( 65) 18 H -0.000001( 18) -0.000002( 42) 0.000001( 66) 19 C -0.000001( 19) -0.000001( 43) 0.000003( 67) 20 O -0.000001( 20) 0.000000( 44) 0.000002( 68) 21 O 0.000001( 21) -0.000001( 45) 0.000001( 69) 22 H 0.000000( 22) 0.000003( 46) 0.000002( 70) 23 O 0.000002( 23) 0.000003( 47) -0.000003( 71) 24 H 0.000000( 24) -0.000001( 48) -0.000002( 72) ------------------------------------------------------------------------ Internal Forces: Max 0.000007031 RMS 0.000001768 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 --- 0.00032 0.00050 0.00097 0.00121 0.00358 Eigenvalues --- 0.00481 0.00753 0.01003 0.01036 0.01472 Eigenvalues --- 0.01581 0.01746 0.02157 0.02479 0.03157 Eigenvalues --- 0.03260 0.03937 0.04308 0.05045 0.05254 Eigenvalues --- 0.05723 0.05916 0.06360 0.06798 0.07686 Eigenvalues --- 0.07981 0.08916 0.09272 0.10065 0.10265 Eigenvalues --- 0.10701 0.12037 0.13558 0.15594 0.17614 Eigenvalues --- 0.17697 0.19660 0.19890 0.21248 0.25621 Eigenvalues --- 0.27153 0.28437 0.29615 0.37463 0.42761 Eigenvalues --- 0.45295 0.51972 0.55881 0.60578 0.68368 Eigenvalues --- 0.71390 0.74781 0.80280 0.81464 0.85442 Eigenvalues --- 0.88512 0.92195 0.95664 1.02041 1.04218 Eigenvalues --- 1.07691 1.11348 1.13647 1.26564 1.29371 Eigenvalues --- 1.69945 Angle between quadratic step and forces= 83.40 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000006 -0.000006 0.000000 0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.42017 0.00000 0.00000 0.00012 0.00012 0.42030 Y1 0.65159 0.00000 0.00000 -0.00005 -0.00004 0.65154 Z1 1.23697 0.00000 0.00000 -0.00004 -0.00004 1.23692 X2 3.06609 0.00000 0.00000 0.00011 0.00012 3.06621 Y2 0.66236 0.00000 0.00000 -0.00004 -0.00003 0.66233 Z2 1.22885 0.00000 0.00000 0.00052 0.00050 1.22935 X3 4.43360 0.00000 0.00000 0.00009 0.00010 4.43370 Y3 2.91860 0.00000 0.00000 -0.00002 -0.00002 2.91858 Z3 1.27809 0.00000 0.00000 0.00056 0.00053 1.27862 X4 3.15551 0.00000 0.00000 0.00005 0.00006 3.15557 Y4 5.22806 -0.00001 0.00000 -0.00004 -0.00004 5.22802 Z4 1.33454 0.00000 0.00000 0.00004 0.00001 1.33455 X5 0.50996 0.00000 0.00000 0.00004 0.00006 0.51001 Y5 5.26100 0.00000 0.00000 -0.00005 -0.00004 5.26095 Z5 1.34589 0.00000 0.00000 -0.00055 -0.00056 1.34533 X6 -0.82170 0.00000 0.00000 0.00007 0.00008 -0.82162 Y6 2.99676 0.00000 0.00000 -0.00006 -0.00005 2.99671 Z6 1.29510 0.00000 0.00000 -0.00059 -0.00059 1.29451 X7 -2.87692 0.00000 0.00000 0.00007 0.00008 -2.87684 Y7 3.04846 0.00000 0.00000 -0.00008 -0.00007 3.04840 Z7 1.31296 0.00000 0.00000 -0.00106 -0.00106 1.31190 X8 -0.45954 0.00000 0.00000 0.00005 0.00007 -0.45947 Y8 7.06777 0.00000 0.00000 -0.00003 -0.00002 7.06775 Z8 1.40282 0.00000 0.00000 -0.00101 -0.00101 1.40181 X9 6.49059 0.00000 0.00000 0.00009 0.00010 6.49069 Y9 2.87749 0.00000 0.00000 0.00001 0.00001 2.87749 Z9 1.28512 0.00000 0.00000 0.00096 0.00092 1.28604 X10 4.08643 0.00000 0.00000 0.00010 0.00011 4.08654 Y10 -1.12177 0.00000 0.00000 -0.00004 -0.00004 -1.12181 Z10 1.21191 0.00000 0.00000 0.00088 0.00086 1.21277 X11 -1.05745 0.00000 0.00000 0.00019 0.00019 -1.05725 Y11 -1.78758 0.00000 0.00000 -0.00010 -0.00010 -1.78767 Z11 1.10584 0.00000 0.00000 -0.00003 -0.00003 1.10580 X12 0.07445 0.00000 0.00000 0.00042 0.00042 0.07487 Y12 -3.35515 0.00000 0.00000 -0.00011 -0.00011 -3.35526 Z12 1.85520 0.00000 0.00000 -0.00040 -0.00041 1.85479 X13 -1.86569 0.00000 0.00000 -0.00025 -0.00026 -1.86595 Y13 -2.48419 0.00000 0.00000 0.00013 0.00014 -2.48405 Z13 -1.65788 0.00000 0.00000 0.00005 0.00006 -1.65782 X14 -2.76489 0.00000 0.00000 0.00041 0.00042 -2.76447 Y14 -1.64987 0.00000 0.00000 -0.00033 -0.00032 -1.65019 Z14 2.27382 0.00000 0.00000 0.00033 0.00034 2.27416 X15 -3.11697 0.00000 0.00000 -0.00051 -0.00052 -3.11749 Y15 -0.98360 0.00000 0.00000 0.00008 0.00009 -0.98351 Z15 -2.34513 0.00000 0.00000 0.00041 0.00042 -2.34470 X16 0.18010 0.00000 0.00000 -0.00047 -0.00049 0.17961 Y16 -2.83969 0.00000 0.00000 0.00046 0.00047 -2.83922 Z16 -3.46042 0.00000 0.00000 -0.00027 -0.00028 -3.46070 X17 1.06096 0.00000 0.00000 -0.00059 -0.00061 1.06035 Y17 -4.51124 0.00000 0.00000 0.00029 0.00029 -4.51095 Z17 -3.09076 0.00000 0.00000 -0.00075 -0.00076 -3.09152 X18 1.47111 0.00000 0.00000 -0.00032 -0.00034 1.47077 Y18 -1.42625 0.00000 0.00000 0.00028 0.00029 -1.42596 Z18 -3.27188 0.00000 0.00000 0.00003 0.00002 -3.27186 X19 -3.37331 0.00000 0.00000 -0.00003 -0.00004 -3.37335 Y19 -4.92450 0.00000 0.00000 -0.00001 0.00000 -4.92450 Z19 -1.53116 0.00000 0.00000 0.00003 0.00004 -1.53111 X20 -2.49476 0.00000 0.00000 0.00008 0.00006 -2.49470 Y20 -7.02203 0.00000 0.00000 0.00010 0.00011 -7.02192 Z20 -1.79923 0.00000 0.00000 -0.00044 -0.00043 -1.79966 X21 -5.82962 0.00000 0.00000 0.00007 0.00006 -5.82956 Y21 -4.51388 0.00000 0.00000 -0.00025 -0.00024 -4.51412 Z21 -0.94367 0.00000 0.00000 0.00057 0.00059 -0.94308 X22 -6.60751 0.00000 0.00000 0.00019 0.00018 -6.60733 Y22 -6.18032 0.00000 0.00000 -0.00030 -0.00029 -6.18061 Z22 -0.79778 0.00000 0.00000 0.00056 0.00059 -0.79719 X23 4.37379 0.00000 0.00000 0.00000 0.00001 4.37380 Y23 7.50643 0.00000 0.00000 0.00000 0.00000 7.50642 Z23 1.39170 0.00000 0.00000 0.00003 0.00000 1.39170 X24 6.18321 0.00000 0.00000 0.00001 0.00002 6.18323 Y24 7.21563 0.00000 0.00000 0.00002 0.00002 7.21565 Z24 1.37887 0.00000 0.00000 0.00032 0.00029 1.37915 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-3.214336D-09 Optimization completed. -- Stationary point found. 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FRENCH PROVERB. Job cpu time: 0 days 3 hours 32 minutes 24.0 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 00:29:28 2010.