Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5716. 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 19-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; ---------- Azobenzene ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.62941 -0.03395 -0.00025 N 0.62941 0.03395 -0.00001 C -1.2933 1.21974 -0.00015 C -0.64823 2.46884 0.00017 C -1.40696 3.63331 0.00024 C -2.80648 3.56841 0. C -3.44816 2.32871 -0.0003 C -2.69312 1.15706 -0.00037 H 0.43564 2.49743 0.00034 H -0.9106 4.60028 0.00047 H -3.39174 4.48411 0.00006 H -4.53332 2.27518 -0.00048 H -3.16311 0.17816 -0.0006 C 1.2933 -1.21974 0.00005 C 0.64823 -2.46884 -0.00013 C 1.40696 -3.63331 -0.00007 C 2.80648 -3.56841 0.00017 C 3.44816 -2.32871 0.00035 C 2.69312 -1.15706 0.00028 H -0.43564 -2.49743 -0.00032 H 0.9106 -4.60028 -0.00021 H 3.39174 -4.48411 0.00022 H 4.53332 -2.27518 0.00053 H 3.16311 -0.17816 0.00042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.629406 -0.033949 -0.000250 2 7 0 0.629405 0.033949 -0.000010 3 6 0 -1.293297 1.219738 -0.000146 4 6 0 -0.648229 2.468841 0.000165 5 6 0 -1.406964 3.633315 0.000235 6 6 0 -2.806479 3.568409 0.000002 7 6 0 -3.448164 2.328711 -0.000300 8 6 0 -2.693125 1.157062 -0.000369 9 1 0 0.435638 2.497427 0.000340 10 1 0 -0.910596 4.600283 0.000470 11 1 0 -3.391741 4.484108 0.000058 12 1 0 -4.533321 2.275179 -0.000480 13 1 0 -3.163113 0.178164 -0.000602 14 6 0 1.293297 -1.219738 0.000049 15 6 0 0.648229 -2.468842 -0.000133 16 6 0 1.406965 -3.633315 -0.000071 17 6 0 2.806480 -3.568409 0.000171 18 6 0 3.448164 -2.328710 0.000346 19 6 0 2.693124 -1.157061 0.000285 20 1 0 -0.435638 -2.497429 -0.000323 21 1 0 0.910596 -4.600283 -0.000210 22 1 0 3.391742 -4.484107 0.000217 23 1 0 4.533321 -2.275178 0.000529 24 1 0 3.163112 -0.178163 0.000417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.260642 0.000000 3 C 1.418620 2.258956 0.000000 4 C 2.502861 2.749736 1.405835 0.000000 5 C 3.748789 4.135485 2.416252 1.389848 0.000000 6 C 4.209113 4.929271 2.793918 2.422209 1.401020 7 C 3.677983 4.678943 2.423483 2.803440 2.422497 8 C 2.382738 3.507219 1.401230 2.429478 2.790347 9 H 2.746304 2.471087 2.149816 1.084244 2.164584 10 H 4.642755 4.819026 3.402138 2.147528 1.086926 11 H 5.295596 5.997794 3.880667 3.404139 2.159442 12 H 4.535706 5.628220 3.407596 3.889916 3.408613 13 H 2.542570 3.795260 2.140348 3.401742 3.875839 14 C 2.258956 1.418620 3.555490 4.168350 5.553695 15 C 2.749737 2.502861 4.168350 5.105048 6.438954 16 C 4.135485 3.748789 5.553696 6.438954 7.792438 17 C 4.929272 4.209113 6.303533 6.955818 8.343736 18 C 4.678943 3.677983 5.922241 6.308481 7.688824 19 C 3.507220 2.382738 4.641199 4.930701 6.305428 20 H 2.471088 2.746305 3.814827 4.970818 6.207212 21 H 4.819026 4.642755 6.223326 7.238954 8.553550 22 H 5.997795 5.295596 7.381290 8.041447 9.429747 23 H 5.628220 4.535706 6.794404 7.025253 8.378381 24 H 3.795260 2.542570 4.670515 4.640361 5.950879 6 7 8 9 10 6 C 0.000000 7 C 1.395927 0.000000 8 C 2.414011 1.393860 0.000000 9 H 3.414429 3.887465 3.403783 0.000000 10 H 2.158504 3.405773 3.877265 2.496867 0.000000 11 H 1.086755 2.156136 3.399603 4.312277 2.483864 12 H 2.157412 1.086477 2.153256 4.973928 4.304678 13 H 3.408952 2.169356 1.085878 4.281355 4.962759 14 C 6.303532 5.922241 4.641199 3.814826 6.223326 15 C 6.955818 6.308482 4.930702 4.970817 7.238954 16 C 8.343736 7.688825 6.305429 6.207212 8.553550 17 C 9.079619 8.596313 7.250912 6.512700 8.974641 18 C 8.596312 8.321713 7.061589 5.689193 8.185947 19 C 7.250911 7.061588 5.862324 4.295525 6.792187 20 H 6.512701 5.689194 4.295526 5.070277 7.113585 21 H 8.974641 8.185948 6.792188 7.113584 9.379080 22 H 10.161741 9.653953 8.297493 7.581582 10.051679 23 H 9.381907 9.214114 8.000112 6.290371 8.769732 24 H 7.047895 7.070601 6.006524 3.820720 6.279223 11 12 13 14 15 11 H 0.000000 12 H 2.486478 0.000000 13 H 4.312010 2.504984 0.000000 14 C 7.381290 6.794404 4.670516 0.000000 15 C 8.041447 7.025255 4.640363 1.405835 0.000000 16 C 9.429747 8.378383 5.950881 2.416252 1.389848 17 C 10.161741 9.381909 7.047897 2.793918 2.422209 18 C 9.653953 9.214115 7.070602 2.423484 2.803440 19 C 8.297492 8.000112 6.006525 1.401230 2.429478 20 H 7.581583 6.290373 3.820722 2.149816 1.084244 21 H 10.051680 8.769733 6.279224 3.402138 2.147528 22 H 11.244756 10.416074 8.043812 3.880668 3.404139 23 H 10.416073 10.144445 8.077994 3.407596 3.889916 24 H 8.043810 8.077994 6.336253 2.140348 3.401742 16 17 18 19 20 16 C 0.000000 17 C 1.401020 0.000000 18 C 2.422497 1.395927 0.000000 19 C 2.790347 2.414011 1.393860 0.000000 20 H 2.164584 3.414429 3.887465 3.403783 0.000000 21 H 1.086926 2.158504 3.405773 3.877264 2.496867 22 H 2.159442 1.086755 2.156136 3.399603 4.312277 23 H 3.408613 2.157412 1.086477 2.153256 4.973927 24 H 3.875839 3.408952 2.169357 1.085878 4.281355 21 22 23 24 21 H 0.000000 22 H 2.483864 0.000000 23 H 4.304677 2.486478 0.000000 24 H 4.962759 4.312010 2.504984 0.000000 Stoichiometry C12H10N2 Framework group C1[X(C12H10N2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.384835 -0.499206 -0.000250 2 7 0 0.384835 0.499205 -0.000010 3 6 0 -1.768133 -0.184614 -0.000146 4 6 0 -2.294112 1.119119 0.000165 5 6 0 -3.671658 1.303629 0.000235 6 6 0 -4.535379 0.200523 0.000002 7 6 0 -4.014322 -1.094510 -0.000300 8 6 0 -2.633747 -1.286502 -0.000369 9 1 0 -1.608763 1.959287 0.000340 10 1 0 -4.080790 2.310615 0.000470 11 1 0 -5.611207 0.354240 0.000058 12 1 0 -4.681605 -1.951928 -0.000480 13 1 0 -2.198366 -2.281275 -0.000602 14 6 0 1.768133 0.184613 0.000049 15 6 0 2.294113 -1.119119 -0.000133 16 6 0 3.671659 -1.303629 -0.000071 17 6 0 4.535379 -0.200523 0.000171 18 6 0 4.014321 1.094510 0.000346 19 6 0 2.633747 1.286502 0.000285 20 1 0 1.608764 -1.959288 -0.000323 21 1 0 4.080790 -2.310614 -0.000210 22 1 0 5.611208 -0.354239 0.000217 23 1 0 4.681604 1.951928 0.000529 24 1 0 2.198365 2.281275 0.000417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7317568 0.2917712 0.2636152 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -0.727233146826 -0.943362765432 -0.000473098037 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -0.727233146826 -0.943362765432 -0.000473098037 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -0.727233146826 -0.943362765432 -0.000473098037 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -0.727233146826 -0.943362765432 -0.000473098037 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.727232538707 0.943361075172 -0.000019482147 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 N2 Shell 6 SP 3 bf 17 - 20 0.727232538707 0.943361075172 -0.000019482147 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 N2 Shell 7 SP 1 bf 21 - 24 0.727232538707 0.943361075172 -0.000019482147 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.727232538707 0.943361075172 -0.000019482147 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.341288042211 -0.348869124713 -0.000275528152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.341288042211 -0.348869124713 -0.000275528152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.341288042211 -0.348869124713 -0.000275528152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.341288042211 -0.348869124713 -0.000275528152 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.335243731569 2.114828575461 0.000312166301 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 -4.335243731569 2.114828575461 0.000312166301 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 -4.335243731569 2.114828575461 0.000312166301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.335243731569 2.114828575461 0.000312166301 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -6.938428261019 2.463502248714 0.000444421260 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 -6.938428261019 2.463502248714 0.000444421260 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 -6.938428261019 2.463502248714 0.000444421260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -6.938428261019 2.463502248714 0.000444421260 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -8.570623757352 0.378934165824 0.000003553992 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 -8.570623757352 0.378934165824 0.000003553992 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 -8.570623757352 0.378934165824 0.000003553992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -8.570623757352 0.378934165824 0.000003553992 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -7.585968294490 -2.068323819963 -0.000567507469 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 -7.585968294490 -2.068323819963 -0.000567507469 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 -7.585968294490 -2.068323819963 -0.000567507469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -7.585968294490 -2.068323819963 -0.000567507469 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -4.977060886743 -2.431136280390 -0.000696404706 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 C8 Shell 30 SP 3 bf 107 - 110 -4.977060886743 -2.431136280390 -0.000696404706 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 C8 Shell 31 SP 1 bf 111 - 114 -4.977060886743 -2.431136280390 -0.000696404706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -4.977060886743 -2.431136280390 -0.000696404706 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 -3.040121954549 3.702515821223 0.000643418455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 -3.040121954549 3.702515821223 0.000643418455 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 -7.711574751738 4.366429368286 0.000888368385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 -7.711574751738 4.366429368286 0.000888368385 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -10.603645080553 0.669416762524 0.000109889071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -10.603645080553 0.669416762524 0.000109889071 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -8.846950777963 -3.688608691123 -0.000907776092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -8.846950777963 -3.688608691123 -0.000907776092 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -4.154309197178 -4.310985376466 -0.001136703582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -4.154309197178 -4.310985376466 -0.001136703582 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 43 S 6 bf 131 - 131 3.341287685734 0.348868406742 0.000093160837 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 44 SP 3 bf 132 - 135 3.341287685734 0.348868406742 0.000093160837 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 45 SP 1 bf 136 - 139 3.341287685734 0.348868406742 0.000093160837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 46 D 1 bf 140 - 145 3.341287685734 0.348868406742 0.000093160837 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 4.335244475113 -2.114829051275 -0.000251052400 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 C15 Shell 48 SP 3 bf 147 - 150 4.335244475113 -2.114829051275 -0.000251052400 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 C15 Shell 49 SP 1 bf 151 - 154 4.335244475113 -2.114829051275 -0.000251052400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 4.335244475113 -2.114829051275 -0.000251052400 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 6.938429397812 -2.463501576921 -0.000134335166 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 C16 Shell 52 SP 3 bf 162 - 165 6.938429397812 -2.463501576921 -0.000134335166 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 C16 Shell 53 SP 1 bf 166 - 169 6.938429397812 -2.463501576921 -0.000134335166 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 6.938429397812 -2.463501576921 -0.000134335166 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 55 S 6 bf 176 - 176 8.570624211167 -0.378932906223 0.000323188129 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 C17 Shell 56 SP 3 bf 177 - 180 8.570624211167 -0.378932906223 0.000323188129 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 C17 Shell 57 SP 1 bf 181 - 184 8.570624211167 -0.378932906223 0.000323188129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 58 D 1 bf 185 - 190 8.570624211167 -0.378932906223 0.000323188129 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 59 S 6 bf 191 - 191 7.585967819005 2.068324690456 0.000653623562 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 C18 Shell 60 SP 3 bf 192 - 195 7.585967819005 2.068324690456 0.000653623562 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 C18 Shell 61 SP 1 bf 196 - 199 7.585967819005 2.068324690456 0.000653623562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 62 D 1 bf 200 - 205 7.585967819005 2.068324690456 0.000653623562 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 63 S 6 bf 206 - 206 4.977060164971 2.431136174011 0.000537961929 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 64 SP 3 bf 207 - 210 4.977060164971 2.431136174011 0.000537961929 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 65 SP 1 bf 211 - 214 4.977060164971 2.431136174011 0.000537961929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 66 D 1 bf 215 - 220 4.977060164971 2.431136174011 0.000537961929 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 221 - 221 3.040123796057 -3.702517093346 -0.000609724140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 222 - 222 3.040123796057 -3.702517093346 -0.000609724140 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 69 S 3 bf 223 - 223 7.711575693996 -4.366428231834 -0.000397331773 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 70 S 1 bf 224 - 224 7.711575693996 -4.366428231834 -0.000397331773 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 71 S 3 bf 225 - 225 10.603645780655 -0.669414526051 0.000410865922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 72 S 1 bf 226 - 226 10.603645780655 -0.669414526051 0.000410865922 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 73 S 3 bf 227 - 227 8.846948984123 3.688610101814 0.001000317405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 74 S 1 bf 228 - 228 8.846948984123 3.688610101814 0.001000317405 0.1612777588D+00 0.1000000000D+01 Atom H24 Shell 75 S 3 bf 229 - 229 4.154307081474 4.310984686448 0.000787248950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 76 S 1 bf 230 - 230 4.154307081474 4.310984686448 0.000787248950 0.1612777588D+00 0.1000000000D+01 There are 230 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. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.2112177036 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (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) = -572.761981618 A.U. after 14 cycles Convg = 0.5405D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 230 NOA= 48 NOB= 48 NVA= 182 NVB= 182 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. 61 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 434 with in-core refinement. Isotropic polarizability for W= 0.000000 158.81 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37406 -14.37361 -10.21687 -10.21687 -10.19764 Alpha occ. eigenvalues -- -10.19764 -10.19530 -10.19530 -10.19511 -10.19511 Alpha occ. eigenvalues -- -10.19424 -10.19424 -10.19195 -10.19195 -1.02596 Alpha occ. eigenvalues -- -0.86853 -0.85113 -0.79336 -0.75023 -0.74950 Alpha occ. eigenvalues -- -0.73874 -0.67599 -0.61689 -0.61191 -0.59641 Alpha occ. eigenvalues -- -0.56374 -0.52796 -0.50437 -0.48183 -0.46798 Alpha occ. eigenvalues -- -0.45079 -0.44233 -0.42661 -0.42622 -0.42497 Alpha occ. eigenvalues -- -0.42418 -0.39344 -0.37379 -0.36333 -0.35990 Alpha occ. eigenvalues -- -0.34725 -0.34462 -0.34334 -0.27292 -0.25504 Alpha occ. eigenvalues -- -0.25485 -0.22648 -0.22479 Alpha virt. eigenvalues -- -0.07972 -0.00368 -0.00269 0.01003 0.04720 Alpha virt. eigenvalues -- 0.09437 0.09612 0.13725 0.14706 0.15562 Alpha virt. eigenvalues -- 0.16275 0.16338 0.17453 0.17754 0.17925 Alpha virt. eigenvalues -- 0.18890 0.19787 0.24227 0.25399 0.27985 Alpha virt. eigenvalues -- 0.28642 0.30121 0.30129 0.33033 0.34055 Alpha virt. eigenvalues -- 0.34119 0.36836 0.41035 0.47812 0.50021 Alpha virt. eigenvalues -- 0.51786 0.52092 0.52096 0.52994 0.54729 Alpha virt. eigenvalues -- 0.54731 0.55481 0.56902 0.58380 0.58733 Alpha virt. eigenvalues -- 0.58846 0.59078 0.59578 0.60348 0.60431 Alpha virt. eigenvalues -- 0.60860 0.61298 0.61354 0.62479 0.63544 Alpha virt. eigenvalues -- 0.64505 0.65615 0.65899 0.66634 0.67590 Alpha virt. eigenvalues -- 0.68497 0.75113 0.76337 0.78660 0.80858 Alpha virt. eigenvalues -- 0.82864 0.83129 0.83215 0.83534 0.83791 Alpha virt. eigenvalues -- 0.84225 0.84967 0.86153 0.87049 0.88297 Alpha virt. eigenvalues -- 0.90438 0.91568 0.94113 0.94414 0.95300 Alpha virt. eigenvalues -- 0.96574 0.98963 1.01761 1.03847 1.05046 Alpha virt. eigenvalues -- 1.09968 1.10132 1.13407 1.15056 1.16212 Alpha virt. eigenvalues -- 1.17190 1.20104 1.21080 1.24218 1.25458 Alpha virt. eigenvalues -- 1.28601 1.31177 1.33989 1.34413 1.39834 Alpha virt. eigenvalues -- 1.40369 1.42809 1.43037 1.45685 1.46639 Alpha virt. eigenvalues -- 1.47397 1.48715 1.48813 1.50552 1.50576 Alpha virt. eigenvalues -- 1.52422 1.55421 1.58200 1.68082 1.74675 Alpha virt. eigenvalues -- 1.77140 1.78808 1.81240 1.82551 1.82665 Alpha virt. eigenvalues -- 1.88242 1.88844 1.89719 1.91864 1.94477 Alpha virt. eigenvalues -- 1.96472 1.97427 1.97438 1.99126 1.99965 Alpha virt. eigenvalues -- 2.06036 2.06959 2.11130 2.12673 2.13789 Alpha virt. eigenvalues -- 2.13966 2.14357 2.14545 2.17800 2.19613 Alpha virt. eigenvalues -- 2.24097 2.25335 2.29743 2.30517 2.30599 Alpha virt. eigenvalues -- 2.32977 2.35328 2.37940 2.49293 2.50068 Alpha virt. eigenvalues -- 2.52779 2.54156 2.57708 2.58190 2.59540 Alpha virt. eigenvalues -- 2.62489 2.64808 2.69012 2.69511 2.72583 Alpha virt. eigenvalues -- 2.72634 2.73340 2.74397 2.74787 2.77271 Alpha virt. eigenvalues -- 2.83825 2.93696 2.93842 3.00624 3.13096 Alpha virt. eigenvalues -- 3.26114 3.41013 3.43217 3.87576 4.05437 Alpha 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1S 0.53310 226 2S 0.33231 227 23 H 1S 0.53289 228 2S 0.33164 229 24 H 1S 0.52987 230 2S 0.32858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.979363 0.230198 0.288939 -0.070051 0.006172 -0.000007 2 N 0.230198 6.979363 -0.077524 -0.009463 -0.000222 0.000054 3 C 0.288939 -0.077524 4.700367 0.428386 0.009785 -0.040539 4 C -0.070051 -0.009463 0.428386 5.084424 0.488425 -0.027650 5 C 0.006172 -0.000222 0.009785 0.488425 4.910670 0.530214 6 C -0.000007 0.000054 -0.040539 -0.027650 0.530214 4.859785 7 C 0.005156 -0.000226 -0.007164 -0.046004 -0.023352 0.543255 8 C -0.064782 0.006255 0.503175 -0.060041 -0.043798 -0.032585 9 H -0.017334 0.028284 -0.047117 0.355878 -0.051470 0.004704 10 H -0.000108 0.000004 0.002670 -0.037732 0.358320 -0.042494 11 H 0.000003 0.000000 0.000426 0.004792 -0.042975 0.360590 12 H -0.000111 0.000001 0.003626 0.000595 0.004621 -0.042802 13 H 0.001922 0.000006 -0.039726 0.009815 -0.000284 0.005116 14 C -0.077524 0.288940 0.005592 0.001340 -0.000020 0.000001 15 C -0.009463 -0.070051 0.001340 0.000102 0.000000 0.000000 16 C -0.000222 0.006172 -0.000020 0.000000 0.000000 0.000000 17 C 0.000054 -0.000007 0.000001 0.000000 0.000000 0.000000 18 C -0.000226 0.005156 0.000005 0.000000 0.000000 0.000000 19 C 0.006255 -0.064782 -0.000460 -0.000013 0.000000 0.000000 20 H 0.028284 -0.017334 -0.000114 0.000075 -0.000001 0.000000 21 H 0.000004 -0.000108 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000111 0.000000 0.000000 0.000000 0.000000 24 H 0.000006 0.001922 -0.000038 -0.000043 -0.000001 0.000000 7 8 9 10 11 12 1 N 0.005156 -0.064782 -0.017334 -0.000108 0.000003 -0.000111 2 N -0.000226 0.006255 0.028284 0.000004 0.000000 0.000001 3 C -0.007164 0.503175 -0.047117 0.002670 0.000426 0.003626 4 C -0.046004 -0.060041 0.355878 -0.037732 0.004792 0.000595 5 C -0.023352 -0.043798 -0.051470 0.358320 -0.042975 0.004621 6 C 0.543255 -0.032585 0.004704 -0.042494 0.360590 -0.042802 7 C 4.877885 0.514993 0.000041 0.004437 -0.042830 0.359738 8 C 0.514993 5.003684 0.006863 0.000834 0.004683 -0.039468 9 H 0.000041 0.006863 0.569272 -0.004653 -0.000135 0.000014 10 H 0.004437 0.000834 -0.004653 0.588079 -0.005283 -0.000184 11 H -0.042830 0.004683 -0.000135 -0.005283 0.591726 -0.005441 12 H 0.359738 -0.039468 0.000014 -0.000184 -0.005441 0.589551 13 H -0.047286 0.340568 -0.000082 0.000017 -0.000145 -0.005610 14 C 0.000005 -0.000460 -0.000114 0.000000 0.000000 0.000000 15 C 0.000000 -0.000013 0.000075 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000014 -0.000094 0.000000 0.000000 0.000000 20 H 0.000000 -0.000094 0.000009 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000001 0.000385 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N 0.001922 -0.077524 -0.009463 -0.000222 0.000054 -0.000226 2 N 0.000006 0.288940 -0.070051 0.006172 -0.000007 0.005156 3 C -0.039726 0.005592 0.001340 -0.000020 0.000001 0.000005 4 C 0.009815 0.001340 0.000102 0.000000 0.000000 0.000000 5 C -0.000284 -0.000020 0.000000 0.000000 0.000000 0.000000 6 C 0.005116 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.047286 0.000005 0.000000 0.000000 0.000000 0.000000 8 C 0.340568 -0.000460 -0.000013 0.000000 0.000000 0.000000 9 H -0.000082 -0.000114 0.000075 -0.000001 0.000000 0.000000 10 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000145 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005610 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.593841 -0.000038 -0.000043 -0.000001 0.000000 0.000000 14 C -0.000038 4.700367 0.428386 0.009785 -0.040539 -0.007164 15 C -0.000043 0.428386 5.084425 0.488425 -0.027650 -0.046004 16 C -0.000001 0.009785 0.488425 4.910669 0.530214 -0.023352 17 C 0.000000 -0.040539 -0.027650 0.530214 4.859785 0.543255 18 C 0.000000 -0.007164 -0.046004 -0.023352 0.543255 4.877885 19 C 0.000001 0.503175 -0.060041 -0.043798 -0.032585 0.514993 20 H 0.000385 -0.047117 0.355878 -0.051470 0.004704 0.000041 21 H 0.000000 0.002670 -0.037732 0.358320 -0.042494 0.004437 22 H 0.000000 0.000426 0.004792 -0.042975 0.360590 -0.042830 23 H 0.000000 0.003626 0.000595 0.004621 -0.042802 0.359738 24 H 0.000000 -0.039726 0.009815 -0.000284 0.005116 -0.047286 19 20 21 22 23 24 1 N 0.006255 0.028284 0.000004 0.000000 0.000001 0.000006 2 N -0.064782 -0.017334 -0.000108 0.000003 -0.000111 0.001922 3 C -0.000460 -0.000114 0.000000 0.000000 0.000000 -0.000038 4 C -0.000013 0.000075 0.000000 0.000000 0.000000 -0.000043 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000014 -0.000094 0.000000 0.000000 0.000000 0.000001 9 H -0.000094 0.000009 0.000000 0.000000 0.000000 0.000385 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000385 0.000000 0.000000 0.000000 0.000000 14 C 0.503175 -0.047117 0.002670 0.000426 0.003626 -0.039726 15 C -0.060041 0.355878 -0.037732 0.004792 0.000595 0.009815 16 C -0.043798 -0.051470 0.358320 -0.042975 0.004621 -0.000284 17 C -0.032585 0.004704 -0.042494 0.360590 -0.042802 0.005116 18 C 0.514993 0.000041 0.004437 -0.042830 0.359738 -0.047286 19 C 5.003684 0.006863 0.000834 0.004683 -0.039468 0.340568 20 H 0.006863 0.569272 -0.004653 -0.000135 0.000014 -0.000082 21 H 0.000834 -0.004653 0.588079 -0.005283 -0.000184 0.000017 22 H 0.004683 -0.000135 -0.005283 0.591726 -0.005441 -0.000145 23 H -0.039468 0.000014 -0.000184 -0.005441 0.589551 -0.005610 24 H 0.340568 -0.000082 0.000017 -0.000145 -0.005610 0.593841 Mulliken atomic charges: 1 1 N -0.306529 2 N -0.306529 3 C 0.268388 4 C -0.122833 5 C -0.146082 6 C -0.117639 7 C -0.138647 8 C -0.139829 9 H 0.155476 10 H 0.136092 11 H 0.134589 12 H 0.135469 13 H 0.141544 14 C 0.268389 15 C -0.122833 16 C -0.146082 17 C -0.117639 18 C -0.138647 19 C -0.139829 20 H 0.155476 21 H 0.136092 22 H 0.134589 23 H 0.135469 24 H 0.141544 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.306529 2 N -0.306529 3 C 0.268388 4 C 0.032644 5 C -0.009990 6 C 0.016949 7 C -0.003178 8 C 0.001715 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.268389 15 C 0.032643 16 C -0.009989 17 C 0.016949 18 C -0.003178 19 C 0.001715 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.028330 2 N 0.028330 3 C -0.017723 4 C -0.046571 5 C -0.068885 6 C -0.012499 7 C -0.023202 8 C -0.012478 9 H 0.072284 10 H 0.006548 11 H 0.013338 12 H 0.010328 13 H 0.050531 14 C -0.017723 15 C -0.046571 16 C -0.068885 17 C -0.012499 18 C -0.023202 19 C -0.012478 20 H 0.072284 21 H 0.006548 22 H 0.013338 23 H 0.010328 24 H 0.050531 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.028330 2 N 0.028330 3 C -0.017723 4 C 0.025713 5 C -0.062336 6 C 0.000839 7 C -0.012874 8 C 0.038053 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.017723 15 C 0.025713 16 C -0.062337 17 C 0.000839 18 C -0.012874 19 C 0.038052 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3925.3235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9839 YY= -72.3254 ZZ= -84.7386 XY= -0.0374 XZ= 0.0006 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0320 YY= 0.6906 ZZ= -11.7226 XY= -0.0374 XZ= 0.0006 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0010 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0039 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4146.5962 YYYY= -558.0669 ZZZZ= -85.3007 XXXY= -0.5532 XXXZ= -0.0443 YYYX= 0.2862 YYYZ= -0.0359 ZZZX= -0.0715 ZZZY= -0.0567 XXYY= -793.1768 XXZZ= -883.3616 YYZZ= -125.0970 XXYZ= 0.0175 YYXZ= -0.0190 ZZXY= 0.4400 N-N= 7.492112177036D+02 E-N=-2.826540321523D+03 KE= 5.672558062303D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.37406 21.95997 2 (A)--O -14.37361 21.96536 3 (A)--O -10.21687 15.88107 4 (A)--O -10.21687 15.88093 5 (A)--O -10.19764 15.87835 6 (A)--O -10.19764 15.87835 7 (A)--O -10.19530 15.88027 8 (A)--O -10.19530 15.88022 9 (A)--O -10.19511 15.87839 10 (A)--O -10.19511 15.87835 11 (A)--O -10.19424 15.88387 12 (A)--O -10.19424 15.88381 13 (A)--O -10.19195 15.88109 14 (A)--O -10.19195 15.88104 15 (A)--O -1.02596 2.09683 16 (A)--O -0.86853 1.55164 17 (A)--O -0.85113 1.52458 18 (A)--O -0.79336 1.70787 19 (A)--O -0.75023 1.60930 20 (A)--O -0.74950 1.60399 21 (A)--O -0.73874 1.70451 22 (A)--O -0.67599 1.76126 23 (A)--O -0.61689 1.51156 24 (A)--O -0.61191 1.44113 25 (A)--O -0.59641 1.56105 26 (A)--O -0.56374 1.44926 27 (A)--O -0.52796 1.16714 28 (A)--O -0.50437 1.23132 29 (A)--O -0.48183 1.47324 30 (A)--O -0.46798 1.43319 31 (A)--O -0.45079 1.37657 32 (A)--O -0.44233 1.31233 33 (A)--O -0.42661 1.49803 34 (A)--O -0.42622 1.23814 35 (A)--O -0.42497 1.26024 36 (A)--O -0.42418 1.22336 37 (A)--O -0.39344 1.70655 38 (A)--O -0.37379 0.95218 39 (A)--O -0.36333 1.47405 40 (A)--O -0.35990 1.49896 41 (A)--O -0.34725 1.10645 42 (A)--O -0.34462 1.46116 43 (A)--O -0.34334 1.49080 44 (A)--O -0.27292 1.16252 45 (A)--O -0.25504 1.12065 46 (A)--O -0.25485 1.12153 47 (A)--O -0.22648 1.30965 48 (A)--O -0.22479 1.99581 49 (A)--V -0.07972 1.63504 50 (A)--V -0.00368 1.35022 51 (A)--V -0.00269 1.35722 52 (A)--V 0.01003 1.48621 53 (A)--V 0.04720 1.75730 54 (A)--V 0.09437 0.99239 55 (A)--V 0.09612 0.95709 56 (A)--V 0.13725 0.94492 57 (A)--V 0.14706 0.98449 58 (A)--V 0.15562 1.05861 59 (A)--V 0.16275 1.17184 60 (A)--V 0.16338 1.72420 61 (A)--V 0.17453 1.81475 62 (A)--V 0.17754 1.19331 63 (A)--V 0.17925 1.17768 64 (A)--V 0.18890 1.19802 65 (A)--V 0.19787 1.35594 66 (A)--V 0.24227 2.33854 67 (A)--V 0.25399 1.88815 68 (A)--V 0.27985 1.86277 69 (A)--V 0.28642 1.61066 70 (A)--V 0.30121 1.46830 71 (A)--V 0.30129 1.49304 72 (A)--V 0.33033 1.88153 73 (A)--V 0.34055 1.91846 74 (A)--V 0.34119 1.81357 75 (A)--V 0.36836 1.78735 76 (A)--V 0.41035 2.03484 77 (A)--V 0.47812 1.82854 78 (A)--V 0.50021 2.15427 79 (A)--V 0.51786 2.01155 80 (A)--V 0.52092 2.79847 81 (A)--V 0.52096 1.99504 82 (A)--V 0.52994 2.18865 83 (A)--V 0.54729 1.71955 84 (A)--V 0.54731 1.71443 85 (A)--V 0.55481 2.44390 86 (A)--V 0.56902 2.24645 87 (A)--V 0.58380 2.14462 88 (A)--V 0.58733 2.22225 89 (A)--V 0.58846 2.16824 90 (A)--V 0.59078 2.05616 91 (A)--V 0.59578 2.03585 92 (A)--V 0.60348 2.06410 93 (A)--V 0.60431 2.34508 94 (A)--V 0.60860 2.04554 95 (A)--V 0.61298 2.00023 96 (A)--V 0.61354 2.13496 97 (A)--V 0.62479 2.20768 98 (A)--V 0.63544 2.22687 99 (A)--V 0.64505 2.23025 100 (A)--V 0.65615 2.23014 101 (A)--V 0.65899 2.93624 102 (A)--V 0.66634 2.21297 103 (A)--V 0.67590 2.20657 104 (A)--V 0.68497 2.73245 105 (A)--V 0.75113 2.28146 106 (A)--V 0.76337 2.21996 107 (A)--V 0.78660 2.27601 108 (A)--V 0.80858 2.67882 109 (A)--V 0.82864 2.85340 110 (A)--V 0.83129 2.47793 111 (A)--V 0.83215 2.68642 112 (A)--V 0.83534 2.69961 113 (A)--V 0.83791 2.73529 114 (A)--V 0.84225 2.69717 115 (A)--V 0.84967 2.38466 116 (A)--V 0.86153 2.61762 117 (A)--V 0.87049 2.58076 118 (A)--V 0.88297 2.54173 119 (A)--V 0.90438 2.72817 120 (A)--V 0.91568 2.62487 121 (A)--V 0.94113 2.62716 122 (A)--V 0.94414 2.63370 123 (A)--V 0.95300 2.52906 124 (A)--V 0.96574 2.46843 125 (A)--V 0.98963 2.41468 126 (A)--V 1.01761 2.32451 127 (A)--V 1.03847 2.33896 128 (A)--V 1.05046 2.26592 129 (A)--V 1.09968 2.22232 130 (A)--V 1.10132 2.37006 131 (A)--V 1.13407 2.42119 132 (A)--V 1.15056 2.33291 133 (A)--V 1.16212 2.42340 134 (A)--V 1.17190 2.32916 135 (A)--V 1.20104 2.43443 136 (A)--V 1.21080 2.60040 137 (A)--V 1.24218 2.38966 138 (A)--V 1.25458 2.40900 139 (A)--V 1.28601 2.83294 140 (A)--V 1.31177 2.44822 141 (A)--V 1.33989 2.53007 142 (A)--V 1.34413 2.44264 143 (A)--V 1.39834 2.52743 144 (A)--V 1.40369 2.53703 145 (A)--V 1.42809 2.58679 146 (A)--V 1.43037 2.59685 147 (A)--V 1.45685 2.57234 148 (A)--V 1.46639 2.64443 149 (A)--V 1.47397 2.66361 150 (A)--V 1.48715 2.67268 151 (A)--V 1.48813 2.67247 152 (A)--V 1.50552 2.68916 153 (A)--V 1.50576 2.68943 154 (A)--V 1.52422 2.72285 155 (A)--V 1.55421 2.71557 156 (A)--V 1.58200 2.78929 157 (A)--V 1.68082 2.97657 158 (A)--V 1.74675 2.96790 159 (A)--V 1.77140 3.05512 160 (A)--V 1.78808 3.16557 161 (A)--V 1.81240 3.19359 162 (A)--V 1.82551 3.21451 163 (A)--V 1.82665 3.31241 164 (A)--V 1.88242 3.11976 165 (A)--V 1.88844 3.09724 166 (A)--V 1.89719 3.05344 167 (A)--V 1.91864 3.30907 168 (A)--V 1.94477 3.49321 169 (A)--V 1.96472 3.37964 170 (A)--V 1.97427 3.51224 171 (A)--V 1.97438 3.49288 172 (A)--V 1.99126 3.17690 173 (A)--V 1.99965 3.53469 174 (A)--V 2.06036 3.66646 175 (A)--V 2.06959 3.67979 176 (A)--V 2.11130 3.63139 177 (A)--V 2.12673 3.56609 178 (A)--V 2.13789 3.33152 179 (A)--V 2.13966 3.52896 180 (A)--V 2.14357 3.55557 181 (A)--V 2.14545 3.34097 182 (A)--V 2.17800 3.60173 183 (A)--V 2.19613 3.39808 184 (A)--V 2.24097 3.45052 185 (A)--V 2.25335 3.49250 186 (A)--V 2.29743 3.56136 187 (A)--V 2.30517 3.55979 188 (A)--V 2.30599 3.55972 189 (A)--V 2.32977 3.75614 190 (A)--V 2.35328 3.59509 191 (A)--V 2.37940 4.08789 192 (A)--V 2.49293 4.00644 193 (A)--V 2.50068 3.76896 194 (A)--V 2.52779 3.78586 195 (A)--V 2.54156 4.10632 196 (A)--V 2.57708 4.18106 197 (A)--V 2.58190 4.10943 198 (A)--V 2.59540 4.31849 199 (A)--V 2.62489 4.31651 200 (A)--V 2.64808 3.93052 201 (A)--V 2.69012 3.97705 202 (A)--V 2.69511 4.36327 203 (A)--V 2.72583 4.51543 204 (A)--V 2.72634 4.39018 205 (A)--V 2.73340 4.42331 206 (A)--V 2.74397 4.53557 207 (A)--V 2.74787 4.55435 208 (A)--V 2.77271 4.54381 209 (A)--V 2.83825 4.46274 210 (A)--V 2.93696 4.74711 211 (A)--V 2.93842 4.83761 212 (A)--V 3.00624 4.89047 213 (A)--V 3.13096 5.04035 214 (A)--V 3.26114 5.08597 215 (A)--V 3.41013 5.21346 216 (A)--V 3.43217 5.29089 217 (A)--V 3.87576 10.25462 218 (A)--V 4.05437 10.41939 219 (A)--V 4.08201 10.19088 220 (A)--V 4.08507 10.20791 221 (A)--V 4.11268 10.19574 222 (A)--V 4.11489 10.19468 223 (A)--V 4.14294 10.21737 224 (A)--V 4.15662 10.16668 225 (A)--V 4.32492 10.14983 226 (A)--V 4.32574 10.14573 227 (A)--V 4.36912 10.12581 228 (A)--V 4.39466 10.08637 229 (A)--V 4.69518 10.40963 230 (A)--V 4.71052 10.38038 Total kinetic energy from orbitals= 5.672558062303D+02 Exact polarizability: 291.995 3.781 139.505 0.007 0.019 44.931 Approx polarizability: 422.177 17.538 253.024 0.013 0.036 70.734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000044518 -0.000019020 0.000005594 2 7 0.000044615 0.000018988 0.000005442 3 6 0.000074266 0.000005145 -0.000004123 4 6 -0.000062353 0.000014359 -0.000000565 5 6 0.000075506 -0.000024102 0.000000127 6 6 -0.000061152 -0.000007038 0.000000055 7 6 0.000020665 0.000033490 0.000000725 8 6 0.000035450 -0.000049078 -0.000001518 9 1 -0.000015451 0.000008352 0.000000053 10 1 -0.000000995 -0.000006691 0.000000134 11 1 0.000012766 -0.000006778 -0.000000069 12 1 -0.000002030 -0.000009982 0.000000112 13 1 -0.000018773 0.000045995 -0.000000084 14 6 -0.000074264 -0.000005240 -0.000007297 15 6 0.000062492 -0.000014373 0.000000233 16 6 -0.000075500 0.000024339 0.000000556 17 6 0.000061138 0.000007002 -0.000000525 18 6 -0.000020825 -0.000033373 0.000000516 19 6 -0.000035593 0.000049093 0.000000511 20 1 0.000015423 -0.000008337 0.000000151 21 1 0.000000948 0.000006499 -0.000000011 22 1 -0.000012803 0.000006800 0.000000091 23 1 0.000002167 0.000009960 0.000000028 24 1 0.000018820 -0.000046011 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075506 RMS 0.000029102 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000045( 1) -0.000019( 25) 0.000006( 49) 2 N 0.000045( 2) 0.000019( 26) 0.000005( 50) 3 C 0.000074( 3) 0.000005( 27) -0.000004( 51) 4 C -0.000062( 4) 0.000014( 28) -0.000001( 52) 5 C 0.000076( 5) -0.000024( 29) 0.000000( 53) 6 C -0.000061( 6) -0.000007( 30) 0.000000( 54) 7 C 0.000021( 7) 0.000033( 31) 0.000001( 55) 8 C 0.000035( 8) -0.000049( 32) -0.000002( 56) 9 H -0.000015( 9) 0.000008( 33) 0.000000( 57) 10 H -0.000001( 10) -0.000007( 34) 0.000000( 58) 11 H 0.000013( 11) -0.000007( 35) 0.000000( 59) 12 H -0.000002( 12) -0.000010( 36) 0.000000( 60) 13 H -0.000019( 13) 0.000046( 37) 0.000000( 61) 14 C -0.000074( 14) -0.000005( 38) -0.000007( 62) 15 C 0.000062( 15) -0.000014( 39) 0.000000( 63) 16 C -0.000075( 16) 0.000024( 40) 0.000001( 64) 17 C 0.000061( 17) 0.000007( 41) -0.000001( 65) 18 C -0.000021( 18) -0.000033( 42) 0.000001( 66) 19 C -0.000036( 19) 0.000049( 43) 0.000001( 67) 20 H 0.000015( 20) -0.000008( 44) 0.000000( 68) 21 H 0.000001( 21) 0.000006( 45) 0.000000( 69) 22 H -0.000013( 22) 0.000007( 46) 0.000000( 70) 23 H 0.000002( 23) 0.000010( 47) 0.000000( 71) 24 H 0.000019( 24) -0.000046( 48) 0.000000( 72) ------------------------------------------------------------------------ Internal Forces: Max 0.000075506 RMS 0.000029102 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. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.2112177036 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 The nuclear repulsion energy is now 749.2112177036 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) = -572.762503205 A.U. after 11 cycles Convg = 0.5495D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 230 NOA= 48 NOB= 48 NVA= 182 NVB= 182 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 7.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. Isotropic polarizability for W= 0.000000 159.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37469 -14.37278 -10.22172 -10.21209 -10.20533 Alpha occ. eigenvalues -- -10.20294 -10.20271 -10.19979 -10.19731 -10.19005 Alpha occ. eigenvalues -- -10.18895 -10.18797 -10.18712 -10.18657 -1.02589 Alpha occ. eigenvalues -- -0.87024 -0.84967 -0.79358 -0.75619 -0.74431 Alpha occ. eigenvalues -- -0.73794 -0.67594 -0.61972 -0.61057 -0.59542 Alpha occ. eigenvalues -- -0.56365 -0.52832 -0.50494 -0.48071 -0.46932 Alpha occ. eigenvalues -- -0.45206 -0.44140 -0.43200 -0.42511 -0.42486 Alpha occ. eigenvalues -- -0.41855 -0.39388 -0.37482 -0.36658 -0.35827 Alpha occ. eigenvalues -- -0.34719 -0.34624 -0.33830 -0.27343 -0.26173 Alpha occ. eigenvalues -- -0.24821 -0.22587 -0.22471 Alpha virt. eigenvalues -- -0.07982 -0.00987 0.00303 0.00983 0.04795 Alpha virt. eigenvalues -- 0.08505 0.10500 0.13245 0.14907 0.15183 Alpha virt. eigenvalues -- 0.16069 0.16509 0.17448 0.17728 0.17862 Alpha virt. eigenvalues -- 0.19507 0.19960 0.24112 0.25464 0.27872 Alpha virt. eigenvalues -- 0.28731 0.29327 0.30913 0.32962 0.33842 Alpha virt. eigenvalues -- 0.34367 0.36950 0.41027 0.47775 0.50046 Alpha virt. eigenvalues -- 0.51229 0.51810 0.52637 0.53236 0.54137 Alpha virt. eigenvalues -- 0.55164 0.55509 0.57050 0.58102 0.58172 Alpha virt. eigenvalues -- 0.58630 0.59481 0.59904 0.60010 0.60429 Alpha virt. eigenvalues -- 0.60543 0.61522 0.61883 0.62649 0.63559 Alpha virt. eigenvalues -- 0.64232 0.65707 0.65938 0.66490 0.67926 Alpha virt. eigenvalues -- 0.68533 0.74867 0.76593 0.78614 0.80832 Alpha virt. eigenvalues -- 0.82417 0.82822 0.83141 0.83255 0.83994 Alpha virt. eigenvalues -- 0.84651 0.85443 0.86161 0.86878 0.88506 Alpha virt. eigenvalues -- 0.90002 0.91978 0.93546 0.94671 0.95593 Alpha virt. eigenvalues -- 0.96590 0.98928 1.01752 1.03821 1.05126 Alpha virt. eigenvalues -- 1.09655 1.10411 1.13337 1.15118 1.16016 Alpha virt. eigenvalues -- 1.17395 1.20076 1.21187 1.23976 1.25687 Alpha virt. eigenvalues -- 1.28608 1.31158 1.34015 1.34366 1.39785 Alpha virt. eigenvalues -- 1.40411 1.42262 1.43566 1.45713 1.46351 Alpha virt. eigenvalues -- 1.47681 1.48055 1.49476 1.49898 1.51232 Alpha virt. eigenvalues -- 1.52442 1.55437 1.58210 1.68086 1.74634 Alpha virt. eigenvalues -- 1.77127 1.78748 1.81296 1.82125 1.83129 Alpha virt. eigenvalues -- 1.87844 1.89208 1.89709 1.91828 1.94401 Alpha virt. eigenvalues -- 1.96585 1.96816 1.98079 1.99137 1.99959 Alpha virt. eigenvalues -- 2.05718 2.07270 2.11096 2.12480 2.13427 Alpha virt. eigenvalues -- 2.13930 2.14564 2.14900 2.17868 2.19541 Alpha virt. eigenvalues -- 2.24094 2.25338 2.29728 2.29971 2.31204 Alpha virt. eigenvalues -- 2.32979 2.35344 2.37944 2.49258 2.50066 Alpha virt. eigenvalues -- 2.52787 2.54167 2.57578 2.58116 2.59704 Alpha virt. eigenvalues -- 2.62521 2.64745 2.69084 2.69467 2.72187 Alpha virt. eigenvalues -- 2.72624 2.73521 2.74551 2.74854 2.77319 Alpha virt. eigenvalues -- 2.83825 2.93409 2.94142 3.00632 3.13098 Alpha virt. eigenvalues -- 3.26124 3.40856 3.43374 3.87583 4.05423 Alpha virt. eigenvalues -- 4.07654 4.09064 4.10703 4.12049 4.14080 Alpha virt. eigenvalues -- 4.15876 4.31876 4.33181 4.36765 4.39614 Alpha virt. eigenvalues -- 4.69306 4.71262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.976297 0.229952 0.289827 -0.070132 0.006172 -0.000044 2 N 0.229952 6.982690 -0.077545 -0.009745 -0.000227 0.000054 3 C 0.289827 -0.077545 4.703004 0.430864 0.009475 -0.040679 4 C -0.070132 -0.009745 0.430864 5.079687 0.490077 -0.027421 5 C 0.006172 -0.000227 0.009475 0.490077 4.907862 0.528972 6 C -0.000044 0.000054 -0.040679 -0.027421 0.528972 4.854429 7 C 0.005122 -0.000222 -0.007284 -0.045925 -0.023830 0.542496 8 C -0.064432 0.006227 0.502028 -0.059618 -0.043745 -0.032364 9 H -0.017269 0.027762 -0.047777 0.355988 -0.050964 0.004734 10 H -0.000106 0.000002 0.002712 -0.037992 0.359488 -0.040931 11 H 0.000003 0.000000 0.000445 0.004648 -0.041630 0.362316 12 H -0.000109 0.000001 0.003608 0.000591 0.004543 -0.041065 13 H 0.001667 0.000007 -0.041265 0.009664 -0.000292 0.005133 14 C -0.077565 0.288599 0.005585 0.001337 -0.000020 0.000001 15 C -0.009154 -0.069973 0.001344 0.000102 0.000000 0.000000 16 C -0.000217 0.006169 -0.000021 0.000000 0.000000 0.000000 17 C 0.000053 0.000030 0.000001 0.000000 0.000000 0.000000 18 C -0.000230 0.005187 0.000005 0.000000 0.000000 0.000000 19 C 0.006286 -0.065129 -0.000452 -0.000013 0.000000 0.000000 20 H 0.028842 -0.017407 -0.000103 0.000076 -0.000001 0.000000 21 H 0.000005 -0.000111 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000113 0.000000 0.000000 0.000000 0.000000 24 H 0.000004 0.002200 -0.000036 -0.000043 -0.000001 0.000000 7 8 9 10 11 12 1 N 0.005122 -0.064432 -0.017269 -0.000106 0.000003 -0.000109 2 N -0.000222 0.006227 0.027762 0.000002 0.000000 0.000001 3 C -0.007284 0.502028 -0.047777 0.002712 0.000445 0.003608 4 C -0.045925 -0.059618 0.355988 -0.037992 0.004648 0.000591 5 C -0.023830 -0.043745 -0.050964 0.359488 -0.041630 0.004543 6 C 0.542496 -0.032364 0.004734 -0.040931 0.362316 -0.041065 7 C 4.874378 0.515973 0.000020 0.004384 -0.041162 0.361101 8 C 0.515973 5.000915 0.006822 0.000822 0.004553 -0.039273 9 H 0.000020 0.006822 0.572556 -0.004681 -0.000133 0.000014 10 H 0.004384 0.000822 -0.004681 0.578496 -0.005091 -0.000178 11 H -0.041162 0.004553 -0.000133 -0.005091 0.572643 -0.005207 12 H 0.361101 -0.039273 0.000014 -0.000178 -0.005207 0.576607 13 H -0.046422 0.341376 -0.000086 0.000017 -0.000143 -0.005556 14 C 0.000005 -0.000467 -0.000124 0.000000 0.000000 0.000000 15 C 0.000000 -0.000014 0.000074 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000014 -0.000094 0.000000 0.000000 0.000000 20 H 0.000000 -0.000094 0.000009 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000001 0.000383 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N 0.001667 -0.077565 -0.009154 -0.000217 0.000053 -0.000230 2 N 0.000007 0.288599 -0.069973 0.006169 0.000030 0.005187 3 C -0.041265 0.005585 0.001344 -0.000021 0.000001 0.000005 4 C 0.009664 0.001337 0.000102 0.000000 0.000000 0.000000 5 C -0.000292 -0.000020 0.000000 0.000000 0.000000 0.000000 6 C 0.005133 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.046422 0.000005 0.000000 0.000000 0.000000 0.000000 8 C 0.341376 -0.000467 -0.000014 0.000000 0.000000 0.000000 9 H -0.000086 -0.000124 0.000074 -0.000001 0.000000 0.000000 10 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000143 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005556 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.594908 -0.000040 -0.000043 -0.000001 0.000000 0.000000 14 C -0.000040 4.698182 0.425363 0.010134 -0.040378 -0.007052 15 C -0.000043 0.425363 5.089795 0.486668 -0.027916 -0.046052 16 C -0.000001 0.010134 0.486668 4.913791 0.531260 -0.022883 17 C 0.000000 -0.040378 -0.027916 0.531260 4.865814 0.543858 18 C 0.000000 -0.007052 -0.046052 -0.022883 0.543858 4.881723 19 C 0.000000 0.503848 -0.060506 -0.043820 -0.032833 0.513959 20 H 0.000387 -0.046522 0.355757 -0.051980 0.004672 0.000061 21 H 0.000000 0.002623 -0.037439 0.357042 -0.044110 0.004492 22 H 0.000000 0.000404 0.004944 -0.044369 0.358492 -0.044566 23 H 0.000000 0.003645 0.000599 0.004701 -0.044606 0.358203 24 H 0.000000 -0.038201 0.009974 -0.000276 0.005097 -0.048142 19 20 21 22 23 24 1 N 0.006286 0.028842 0.000005 0.000000 0.000001 0.000004 2 N -0.065129 -0.017407 -0.000111 0.000003 -0.000113 0.002200 3 C -0.000452 -0.000103 0.000000 0.000000 0.000000 -0.000036 4 C -0.000013 0.000076 0.000000 0.000000 0.000000 -0.000043 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000014 -0.000094 0.000000 0.000000 0.000000 0.000001 9 H -0.000094 0.000009 0.000000 0.000000 0.000000 0.000383 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000387 0.000000 0.000000 0.000000 0.000000 14 C 0.503848 -0.046522 0.002623 0.000404 0.003645 -0.038201 15 C -0.060506 0.355757 -0.037439 0.004944 0.000599 0.009974 16 C -0.043820 -0.051980 0.357042 -0.044369 0.004701 -0.000276 17 C -0.032833 0.004672 -0.044110 0.358492 -0.044606 0.005097 18 C 0.513959 0.000061 0.004492 -0.044566 0.358203 -0.048142 19 C 5.006951 0.006905 0.000847 0.004820 -0.039642 0.339725 20 H 0.006905 0.566013 -0.004619 -0.000137 0.000015 -0.000078 21 H 0.000847 -0.004619 0.597820 -0.005484 -0.000189 0.000018 22 H 0.004820 -0.000137 -0.005484 0.611527 -0.005688 -0.000148 23 H -0.039642 0.000015 -0.000189 -0.005688 0.602804 -0.005664 24 H 0.339725 -0.000078 0.000018 -0.000148 -0.005664 0.592743 Mulliken atomic charges: 1 1 N -0.304973 2 N -0.308414 3 C 0.266265 4 C -0.122143 5 C -0.145877 6 C -0.115632 7 C -0.138635 8 C -0.138724 9 H 0.152766 10 H 0.143057 11 H 0.148756 12 H 0.144923 13 H 0.140686 14 C 0.270639 15 C -0.123520 16 C -0.146197 17 C -0.119436 18 C -0.138562 19 C -0.140869 20 H 0.158205 21 H 0.129106 22 H 0.120203 23 H 0.125934 24 H 0.142442 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.304973 2 N -0.308414 3 C 0.266265 4 C 0.030623 5 C -0.002820 6 C 0.033124 7 C 0.006288 8 C 0.001962 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.270639 15 C 0.034685 16 C -0.017092 17 C 0.000767 18 C -0.012628 19 C 0.001573 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.137356 2 N -0.083061 3 C -0.104088 4 C -0.024008 5 C -0.089374 6 C 0.010031 7 C -0.042340 8 C 0.020710 9 H 0.069487 10 H 0.013223 11 H 0.026626 12 H 0.019014 13 H 0.049327 14 C 0.070706 15 C -0.069115 16 C -0.048350 17 C -0.035019 18 C -0.004182 19 C -0.045241 20 H 0.075143 21 H -0.000178 22 H -0.000055 23 H 0.001606 24 H 0.051781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.137356 2 N -0.083061 3 C -0.104088 4 C 0.045480 5 C -0.076151 6 C 0.036657 7 C -0.023326 8 C 0.070037 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.070706 15 C 0.006028 16 C -0.048528 17 C -0.035075 18 C -0.002576 19 C 0.006540 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3925.3207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4037 Y= -0.0181 Z= 0.0001 Tot= 1.4038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9779 YY= -72.3273 ZZ= -84.7389 XY= -0.0385 XZ= 0.0005 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0368 YY= 0.6874 ZZ= -11.7242 XY= -0.0385 XZ= 0.0005 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.4594 YYY= 0.0088 ZZZ= -0.0010 XYY= -2.9520 XXY= 0.2684 XXZ= 0.0031 XZZ= -0.9615 YZZ= -0.0102 YYZ= 0.0003 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4146.9643 YYYY= -558.0772 ZZZZ= -85.3011 XXXY= -0.5648 XXXZ= -0.0475 YYYX= 0.2824 YYYZ= -0.0358 ZZZX= -0.0717 ZZZY= -0.0566 XXYY= -793.2130 XXZZ= -883.3596 YYZZ= -125.0999 XXYZ= 0.0178 YYXZ= -0.0192 ZZXY= 0.4389 N-N= 7.492112177036D+02 E-N=-2.826540698800D+03 KE= 5.672559674902D+02 Exact polarizability: 292.749 3.751 139.499 0.007 0.019 44.932 Approx polarizability: 423.741 17.458 252.991 0.012 0.036 70.737 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000961444 0.000471967 0.000005818 2 7 -0.000327491 0.000868782 0.000005508 3 6 0.000581594 -0.000500593 -0.000004220 4 6 -0.000080046 0.000356078 -0.000000494 5 6 0.000550461 0.000535824 0.000000236 6 6 -0.000164500 -0.000206168 0.000000025 7 6 0.000006187 -0.000499033 0.000000623 8 6 -0.000027931 -0.000334058 -0.000001634 9 1 -0.000177011 0.000100295 0.000000071 10 1 -0.000001811 -0.000187398 0.000000095 11 1 0.000236193 -0.000048857 -0.000000097 12 1 0.000061211 0.000192259 0.000000156 13 1 -0.000188455 -0.000067421 -0.000000107 14 6 0.000001417 -0.000544847 -0.000007477 15 6 0.000150821 0.000296533 0.000000331 16 6 0.000300709 0.000406004 0.000000641 17 6 -0.000022628 -0.000104955 -0.000000561 18 6 -0.000062981 -0.000503749 0.000000423 19 6 0.000030714 -0.000213800 0.000000493 20 1 -0.000153799 0.000115071 0.000000162 21 1 0.000004251 -0.000191030 -0.000000036 22 1 0.000270039 -0.000065740 0.000000114 23 1 0.000072992 0.000225974 0.000000079 24 1 -0.000098493 -0.000101138 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961444 RMS 0.000268059 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. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.2112177036 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 The nuclear repulsion energy is now 749.2112177036 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) = -572.762503206 A.U. after 11 cycles Convg = 0.5495D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 230 NOA= 48 NOB= 48 NVA= 182 NVB= 182 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. Isotropic polarizability for W= 0.000000 159.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37469 -14.37278 -10.22172 -10.21209 -10.20533 Alpha occ. eigenvalues -- -10.20294 -10.20271 -10.19979 -10.19731 -10.19005 Alpha occ. eigenvalues -- -10.18895 -10.18797 -10.18712 -10.18657 -1.02589 Alpha occ. eigenvalues -- -0.87024 -0.84967 -0.79358 -0.75619 -0.74431 Alpha occ. eigenvalues -- -0.73794 -0.67594 -0.61972 -0.61057 -0.59542 Alpha occ. eigenvalues -- -0.56365 -0.52832 -0.50494 -0.48071 -0.46932 Alpha occ. eigenvalues -- -0.45206 -0.44140 -0.43200 -0.42511 -0.42486 Alpha occ. eigenvalues -- -0.41855 -0.39388 -0.37482 -0.36658 -0.35827 Alpha occ. eigenvalues -- -0.34719 -0.34624 -0.33830 -0.27343 -0.26173 Alpha occ. eigenvalues -- -0.24821 -0.22587 -0.22471 Alpha virt. eigenvalues -- -0.07982 -0.00987 0.00303 0.00983 0.04795 Alpha virt. eigenvalues -- 0.08505 0.10500 0.13245 0.14907 0.15183 Alpha virt. eigenvalues -- 0.16069 0.16509 0.17448 0.17728 0.17862 Alpha virt. eigenvalues -- 0.19507 0.19960 0.24112 0.25464 0.27872 Alpha virt. eigenvalues -- 0.28731 0.29327 0.30913 0.32962 0.33842 Alpha virt. eigenvalues -- 0.34367 0.36950 0.41027 0.47775 0.50046 Alpha virt. eigenvalues -- 0.51229 0.51810 0.52637 0.53236 0.54137 Alpha virt. eigenvalues -- 0.55164 0.55509 0.57050 0.58102 0.58172 Alpha virt. eigenvalues -- 0.58630 0.59481 0.59904 0.60010 0.60429 Alpha virt. eigenvalues -- 0.60543 0.61522 0.61883 0.62649 0.63559 Alpha virt. eigenvalues -- 0.64232 0.65707 0.65938 0.66490 0.67926 Alpha virt. eigenvalues -- 0.68533 0.74867 0.76593 0.78614 0.80832 Alpha virt. eigenvalues -- 0.82417 0.82822 0.83141 0.83255 0.83994 Alpha virt. eigenvalues -- 0.84651 0.85443 0.86161 0.86878 0.88506 Alpha virt. eigenvalues -- 0.90002 0.91978 0.93546 0.94671 0.95593 Alpha virt. eigenvalues -- 0.96590 0.98928 1.01752 1.03821 1.05126 Alpha virt. eigenvalues -- 1.09655 1.10411 1.13337 1.15118 1.16016 Alpha virt. eigenvalues -- 1.17395 1.20076 1.21187 1.23976 1.25687 Alpha virt. eigenvalues -- 1.28608 1.31158 1.34015 1.34366 1.39785 Alpha virt. eigenvalues -- 1.40411 1.42262 1.43566 1.45713 1.46351 Alpha virt. eigenvalues -- 1.47681 1.48056 1.49476 1.49898 1.51232 Alpha virt. eigenvalues -- 1.52442 1.55437 1.58210 1.68086 1.74634 Alpha virt. eigenvalues -- 1.77127 1.78748 1.81296 1.82125 1.83129 Alpha virt. eigenvalues -- 1.87844 1.89208 1.89709 1.91828 1.94401 Alpha virt. eigenvalues -- 1.96585 1.96816 1.98079 1.99137 1.99959 Alpha virt. eigenvalues -- 2.05718 2.07270 2.11096 2.12480 2.13427 Alpha virt. eigenvalues -- 2.13930 2.14564 2.14900 2.17868 2.19541 Alpha virt. eigenvalues -- 2.24094 2.25338 2.29728 2.29971 2.31204 Alpha virt. eigenvalues -- 2.32979 2.35344 2.37944 2.49258 2.50066 Alpha virt. eigenvalues -- 2.52787 2.54167 2.57578 2.58116 2.59704 Alpha virt. eigenvalues -- 2.62521 2.64745 2.69084 2.69467 2.72187 Alpha virt. eigenvalues -- 2.72624 2.73521 2.74551 2.74854 2.77319 Alpha virt. eigenvalues -- 2.83825 2.93409 2.94142 3.00632 3.13098 Alpha virt. eigenvalues -- 3.26124 3.40856 3.43374 3.87583 4.05423 Alpha virt. eigenvalues -- 4.07654 4.09064 4.10703 4.12049 4.14080 Alpha virt. eigenvalues -- 4.15876 4.31876 4.33181 4.36765 4.39614 Alpha virt. eigenvalues -- 4.69306 4.71262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.982690 0.229952 0.288599 -0.069973 0.006169 0.000030 2 N 0.229952 6.976297 -0.077565 -0.009154 -0.000217 0.000053 3 C 0.288599 -0.077565 4.698182 0.425363 0.010134 -0.040378 4 C -0.069973 -0.009154 0.425363 5.089794 0.486668 -0.027916 5 C 0.006169 -0.000217 0.010134 0.486668 4.913791 0.531260 6 C 0.000030 0.000053 -0.040378 -0.027916 0.531260 4.865814 7 C 0.005187 -0.000230 -0.007052 -0.046052 -0.022883 0.543858 8 C -0.065129 0.006286 0.503848 -0.060506 -0.043820 -0.032833 9 H -0.017407 0.028842 -0.046522 0.355757 -0.051980 0.004672 10 H -0.000111 0.000005 0.002623 -0.037439 0.357042 -0.044109 11 H 0.000003 0.000000 0.000404 0.004944 -0.044369 0.358492 12 H -0.000113 0.000001 0.003645 0.000599 0.004701 -0.044606 13 H 0.002200 0.000004 -0.038201 0.009974 -0.000276 0.005097 14 C -0.077545 0.289827 0.005585 0.001344 -0.000021 0.000001 15 C -0.009745 -0.070132 0.001337 0.000102 0.000000 0.000000 16 C -0.000227 0.006172 -0.000020 0.000000 0.000000 0.000000 17 C 0.000054 -0.000044 0.000001 0.000000 0.000000 0.000000 18 C -0.000222 0.005122 0.000005 0.000000 0.000000 0.000000 19 C 0.006227 -0.064432 -0.000467 -0.000014 0.000000 0.000000 20 H 0.027762 -0.017269 -0.000124 0.000074 -0.000001 0.000000 21 H 0.000002 -0.000106 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000109 0.000000 0.000000 0.000000 0.000000 24 H 0.000007 0.001667 -0.000040 -0.000043 -0.000001 0.000000 7 8 9 10 11 12 1 N 0.005187 -0.065129 -0.017407 -0.000111 0.000003 -0.000113 2 N -0.000230 0.006286 0.028842 0.000005 0.000000 0.000001 3 C -0.007052 0.503848 -0.046522 0.002623 0.000404 0.003645 4 C -0.046052 -0.060506 0.355757 -0.037439 0.004944 0.000599 5 C -0.022883 -0.043820 -0.051980 0.357042 -0.044369 0.004701 6 C 0.543858 -0.032833 0.004672 -0.044109 0.358492 -0.044606 7 C 4.881723 0.513959 0.000061 0.004492 -0.044566 0.358203 8 C 0.513959 5.006951 0.006905 0.000847 0.004820 -0.039642 9 H 0.000061 0.006905 0.566013 -0.004619 -0.000137 0.000015 10 H 0.004492 0.000847 -0.004619 0.597820 -0.005484 -0.000189 11 H -0.044566 0.004820 -0.000137 -0.005484 0.611527 -0.005688 12 H 0.358203 -0.039642 0.000015 -0.000189 -0.005688 0.602804 13 H -0.048142 0.339725 -0.000078 0.000018 -0.000148 -0.005664 14 C 0.000005 -0.000452 -0.000103 0.000000 0.000000 0.000000 15 C 0.000000 -0.000013 0.000076 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000014 -0.000094 0.000000 0.000000 0.000000 20 H 0.000000 -0.000094 0.000009 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000387 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N 0.002200 -0.077545 -0.009745 -0.000227 0.000054 -0.000222 2 N 0.000004 0.289827 -0.070132 0.006172 -0.000044 0.005122 3 C -0.038201 0.005585 0.001337 -0.000020 0.000001 0.000005 4 C 0.009974 0.001344 0.000102 0.000000 0.000000 0.000000 5 C -0.000276 -0.000021 0.000000 0.000000 0.000000 0.000000 6 C 0.005097 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.048142 0.000005 0.000000 0.000000 0.000000 0.000000 8 C 0.339725 -0.000452 -0.000013 0.000000 0.000000 0.000000 9 H -0.000078 -0.000103 0.000076 -0.000001 0.000000 0.000000 10 H 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000148 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005664 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.592743 -0.000036 -0.000043 -0.000001 0.000000 0.000000 14 C -0.000036 4.703004 0.430864 0.009475 -0.040679 -0.007284 15 C -0.000043 0.430864 5.079687 0.490077 -0.027421 -0.045925 16 C -0.000001 0.009475 0.490077 4.907862 0.528972 -0.023830 17 C 0.000000 -0.040679 -0.027421 0.528972 4.854429 0.542496 18 C 0.000000 -0.007284 -0.045925 -0.023830 0.542496 4.874378 19 C 0.000001 0.502028 -0.059618 -0.043745 -0.032364 0.515973 20 H 0.000383 -0.047777 0.355988 -0.050964 0.004734 0.000020 21 H 0.000000 0.002712 -0.037992 0.359488 -0.040931 0.004384 22 H 0.000000 0.000445 0.004648 -0.041630 0.362316 -0.041162 23 H 0.000000 0.003608 0.000591 0.004543 -0.041065 0.361101 24 H 0.000000 -0.041265 0.009664 -0.000292 0.005133 -0.046422 19 20 21 22 23 24 1 N 0.006227 0.027762 0.000002 0.000000 0.000001 0.000007 2 N -0.064432 -0.017269 -0.000106 0.000003 -0.000109 0.001667 3 C -0.000467 -0.000124 0.000000 0.000000 0.000000 -0.000040 4 C -0.000014 0.000074 0.000000 0.000000 0.000000 -0.000043 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000014 -0.000094 0.000000 0.000000 0.000000 0.000000 9 H -0.000094 0.000009 0.000000 0.000000 0.000000 0.000387 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000383 0.000000 0.000000 0.000000 0.000000 14 C 0.502028 -0.047777 0.002712 0.000445 0.003608 -0.041265 15 C -0.059618 0.355988 -0.037992 0.004648 0.000591 0.009664 16 C -0.043745 -0.050964 0.359488 -0.041630 0.004543 -0.000292 17 C -0.032364 0.004734 -0.040931 0.362316 -0.041065 0.005133 18 C 0.515973 0.000020 0.004384 -0.041162 0.361101 -0.046422 19 C 5.000915 0.006822 0.000822 0.004553 -0.039273 0.341376 20 H 0.006822 0.572556 -0.004681 -0.000133 0.000014 -0.000086 21 H 0.000822 -0.004681 0.578496 -0.005091 -0.000178 0.000017 22 H 0.004553 -0.000133 -0.005091 0.572643 -0.005207 -0.000143 23 H -0.039273 0.000014 -0.000178 -0.005207 0.576607 -0.005556 24 H 0.341376 -0.000086 0.000017 -0.000143 -0.005556 0.594908 Mulliken atomic charges: 1 1 N -0.308414 2 N -0.304973 3 C 0.270639 4 C -0.123520 5 C -0.146197 6 C -0.119436 7 C -0.138562 8 C -0.140869 9 H 0.158205 10 H 0.129106 11 H 0.120203 12 H 0.125934 13 H 0.142442 14 C 0.266265 15 C -0.122143 16 C -0.145877 17 C -0.115632 18 C -0.138635 19 C -0.138724 20 H 0.152766 21 H 0.143057 22 H 0.148756 23 H 0.144923 24 H 0.140686 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.308414 2 N -0.304973 3 C 0.270639 4 C 0.034685 5 C -0.017092 6 C 0.000767 7 C -0.012628 8 C 0.001573 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.266265 15 C 0.030623 16 C -0.002820 17 C 0.033124 18 C 0.006288 19 C 0.001962 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.083061 2 N 0.137356 3 C 0.070706 4 C -0.069115 5 C -0.048349 6 C -0.035019 7 C -0.004182 8 C -0.045241 9 H 0.075143 10 H -0.000178 11 H -0.000055 12 H 0.001606 13 H 0.051781 14 C -0.104088 15 C -0.024008 16 C -0.089374 17 C 0.010031 18 C -0.042340 19 C 0.020710 20 H 0.069487 21 H 0.013223 22 H 0.026626 23 H 0.019014 24 H 0.049327 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.083061 2 N 0.137356 3 C 0.070706 4 C 0.006028 5 C -0.048528 6 C -0.035075 7 C -0.002576 8 C 0.006540 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.104088 15 C 0.045480 16 C -0.076151 17 C 0.036657 18 C -0.023326 19 C 0.070037 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3925.3207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4037 Y= 0.0181 Z= 0.0002 Tot= 1.4038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9779 YY= -72.3273 ZZ= -84.7389 XY= -0.0385 XZ= 0.0007 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0368 YY= 0.6874 ZZ= -11.7242 XY= -0.0385 XZ= 0.0007 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4594 YYY= -0.0088 ZZZ= -0.0009 XYY= 2.9521 XXY= -0.2684 XXZ= 0.0048 XZZ= 0.9615 YZZ= 0.0102 YYZ= 0.0004 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4146.9643 YYYY= -558.0772 ZZZZ= -85.3011 XXXY= -0.5648 XXXZ= -0.0411 YYYX= 0.2824 YYYZ= -0.0359 ZZZX= -0.0713 ZZZY= -0.0567 XXYY= -793.2130 XXZZ= -883.3596 YYZZ= -125.0999 XXYZ= 0.0172 YYXZ= -0.0188 ZZXY= 0.4389 N-N= 7.492112177036D+02 E-N=-2.826540698784D+03 KE= 5.672559674912D+02 Exact polarizability: 292.749 3.751 139.499 0.008 0.019 44.932 Approx polarizability: 423.741 17.458 252.991 0.013 0.036 70.737 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000327578 -0.000868729 0.000005296 2 7 0.000961530 -0.000471914 0.000005460 3 6 -0.000001344 0.000544786 -0.000004041 4 6 -0.000150720 -0.000296438 -0.000000598 5 6 -0.000300885 -0.000405845 0.000000026 6 6 0.000022645 0.000104922 0.000000085 7 6 0.000062789 0.000503704 0.000000807 8 6 -0.000030818 0.000213702 -0.000001426 9 1 0.000153769 -0.000115081 0.000000033 10 1 -0.000004137 0.000190869 0.000000176 11 1 -0.000270079 0.000065726 -0.000000038 12 1 -0.000072886 -0.000225884 0.000000065 13 1 0.000098535 0.000101163 -0.000000060 14 6 -0.000581520 0.000500532 -0.000007125 15 6 0.000080147 -0.000355982 0.000000122 16 6 -0.000550637 -0.000535664 0.000000455 17 6 0.000164519 0.000206135 -0.000000487 18 6 -0.000006380 0.000498987 0.000000614 19 6 0.000027827 0.000333960 0.000000559 20 1 0.000176981 -0.000100306 0.000000139 21 1 0.000001925 0.000187237 0.000000011 22 1 -0.000236233 0.000048843 0.000000071 23 1 -0.000061104 -0.000192169 -0.000000020 24 1 0.000188498 0.000067446 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961530 RMS 0.000268041 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. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.2112177036 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 The nuclear repulsion energy is now 749.2112177036 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) = -572.762230705 A.U. after 10 cycles Convg = 0.3630D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 230 NOA= 48 NOB= 48 NVA= 182 NVB= 182 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. 2 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 6.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. Isotropic polarizability for W= 0.000000 158.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37412 -14.37358 -10.21692 -10.21685 -10.19799 Alpha occ. eigenvalues -- -10.19737 -10.19685 -10.19620 -10.19539 -10.19403 Alpha occ. eigenvalues -- -10.19375 -10.19317 -10.19311 -10.19074 -1.02597 Alpha occ. eigenvalues -- -0.86855 -0.85115 -0.79338 -0.75026 -0.74949 Alpha occ. eigenvalues -- -0.73876 -0.67600 -0.61691 -0.61193 -0.59643 Alpha occ. eigenvalues -- -0.56375 -0.52800 -0.50439 -0.48185 -0.46801 Alpha occ. eigenvalues -- -0.45081 -0.44237 -0.42667 -0.42618 -0.42498 Alpha occ. eigenvalues -- -0.42416 -0.39345 -0.37381 -0.36333 -0.35986 Alpha occ. eigenvalues -- -0.34727 -0.34459 -0.34331 -0.27294 -0.25511 Alpha occ. eigenvalues -- -0.25478 -0.22650 -0.22480 Alpha virt. eigenvalues -- -0.07973 -0.00371 -0.00269 0.01003 0.04720 Alpha virt. eigenvalues -- 0.09401 0.09566 0.13734 0.14704 0.15539 Alpha virt. eigenvalues -- 0.16279 0.16338 0.17453 0.17491 0.18210 Alpha virt. eigenvalues -- 0.18805 0.19912 0.24226 0.25401 0.27981 Alpha virt. eigenvalues -- 0.28634 0.30125 0.30134 0.33036 0.34028 Alpha virt. eigenvalues -- 0.34145 0.36838 0.41035 0.47811 0.50021 Alpha virt. eigenvalues -- 0.51781 0.52089 0.52092 0.52992 0.54721 Alpha virt. eigenvalues -- 0.54737 0.55478 0.56902 0.58376 0.58717 Alpha virt. eigenvalues -- 0.58835 0.59079 0.59578 0.60345 0.60431 Alpha virt. eigenvalues -- 0.60836 0.61303 0.61394 0.62485 0.63546 Alpha virt. eigenvalues -- 0.64504 0.65614 0.65898 0.66635 0.67595 Alpha virt. eigenvalues -- 0.68497 0.75113 0.76340 0.78651 0.80838 Alpha virt. eigenvalues -- 0.82806 0.83128 0.83171 0.83580 0.83810 Alpha virt. eigenvalues -- 0.84255 0.84966 0.86154 0.87048 0.88295 Alpha virt. eigenvalues -- 0.90452 0.91583 0.94088 0.94427 0.95311 Alpha virt. eigenvalues -- 0.96576 0.98966 1.01756 1.03842 1.05055 Alpha virt. eigenvalues -- 1.09964 1.10131 1.13403 1.15050 1.16217 Alpha virt. eigenvalues -- 1.17199 1.20102 1.21082 1.24217 1.25457 Alpha virt. eigenvalues -- 1.28601 1.31176 1.33988 1.34412 1.39834 Alpha virt. eigenvalues -- 1.40370 1.42806 1.43035 1.45685 1.46638 Alpha virt. eigenvalues -- 1.47395 1.48713 1.48815 1.50544 1.50586 Alpha virt. eigenvalues -- 1.52421 1.55420 1.58199 1.68082 1.74674 Alpha virt. eigenvalues -- 1.77139 1.78807 1.81238 1.82549 1.82663 Alpha virt. eigenvalues -- 1.88240 1.88844 1.89718 1.91861 1.94476 Alpha virt. eigenvalues -- 1.96471 1.97408 1.97459 1.99125 1.99964 Alpha virt. eigenvalues -- 2.06036 2.06958 2.11129 2.12672 2.13787 Alpha virt. eigenvalues -- 2.13965 2.14356 2.14543 2.17800 2.19612 Alpha virt. eigenvalues -- 2.24097 2.25334 2.29743 2.30513 2.30601 Alpha virt. eigenvalues -- 2.32976 2.35327 2.37939 2.49292 2.50067 Alpha virt. eigenvalues -- 2.52779 2.54155 2.57707 2.58187 2.59540 Alpha virt. eigenvalues -- 2.62488 2.64807 2.69012 2.69510 2.72580 Alpha virt. eigenvalues -- 2.72636 2.73339 2.74396 2.74786 2.77271 Alpha virt. eigenvalues -- 2.83825 2.93694 2.93843 3.00623 3.13095 Alpha virt. eigenvalues -- 3.26114 3.41012 3.43216 3.87574 4.05436 Alpha virt. eigenvalues -- 4.08196 4.08501 4.11270 4.11493 4.14293 Alpha virt. eigenvalues -- 4.15661 4.32490 4.32574 4.36911 4.39466 Alpha virt. eigenvalues -- 4.69517 4.71052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.975069 0.230144 0.289828 -0.070073 0.006137 0.000000 2 N 0.230144 6.983758 -0.077578 -0.009643 -0.000199 0.000054 3 C 0.289828 -0.077578 4.702067 0.426258 0.009809 -0.040432 4 C -0.070073 -0.009643 0.426258 5.090164 0.488232 -0.027440 5 C 0.006137 -0.000199 0.009809 0.488232 4.914887 0.530060 6 C 0.000000 0.000054 -0.040432 -0.027440 0.530060 4.860399 7 C 0.005147 -0.000227 -0.007425 -0.045795 -0.023397 0.543494 8 C -0.064749 0.006243 0.503623 -0.060850 -0.043668 -0.032943 9 H -0.017511 0.028791 -0.047512 0.354763 -0.053133 0.004786 10 H -0.000111 0.000004 0.002742 -0.039274 0.356877 -0.043333 11 H 0.000003 0.000000 0.000421 0.004818 -0.044175 0.360368 12 H -0.000109 0.000001 0.003526 0.000617 0.004533 -0.042338 13 H 0.001800 -0.000005 -0.039221 0.009624 -0.000235 0.004994 14 C -0.077451 0.288017 0.005591 0.001343 -0.000020 0.000001 15 C -0.009302 -0.070022 0.001338 0.000102 0.000000 0.000000 16 C -0.000245 0.006209 -0.000021 0.000000 0.000000 0.000000 17 C 0.000054 -0.000014 0.000001 0.000000 0.000000 0.000000 18 C -0.000224 0.005166 0.000005 0.000000 0.000000 0.000000 19 C 0.006273 -0.064821 -0.000462 -0.000013 0.000000 0.000000 20 H 0.027786 -0.017161 -0.000094 0.000075 -0.000001 0.000000 21 H 0.000004 -0.000106 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000113 0.000000 0.000000 0.000000 0.000000 24 H 0.000018 0.002044 -0.000041 -0.000045 -0.000001 0.000000 7 8 9 10 11 12 1 N 0.005147 -0.064749 -0.017511 -0.000111 0.000003 -0.000109 2 N -0.000227 0.006243 0.028791 0.000004 0.000000 0.000001 3 C -0.007425 0.503623 -0.047512 0.002742 0.000421 0.003526 4 C -0.045795 -0.060850 0.354763 -0.039274 0.004818 0.000617 5 C -0.023397 -0.043668 -0.053133 0.356877 -0.044175 0.004533 6 C 0.543494 -0.032943 0.004786 -0.043333 0.360368 -0.042338 7 C 4.874149 0.515080 0.000012 0.004535 -0.041974 0.360776 8 C 0.515080 5.000198 0.006964 0.000813 0.004695 -0.037874 9 H 0.000012 0.006964 0.580061 -0.004822 -0.000137 0.000014 10 H 0.004535 0.000813 -0.004822 0.602456 -0.005408 -0.000184 11 H -0.041974 0.004695 -0.000137 -0.005408 0.593851 -0.005357 12 H 0.360776 -0.037874 0.000014 -0.000184 -0.005357 0.577373 13 H -0.045587 0.342371 -0.000082 0.000017 -0.000144 -0.005391 14 C 0.000005 -0.000457 -0.000134 0.000000 0.000000 0.000000 15 C 0.000000 -0.000013 0.000075 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000014 -0.000094 0.000000 0.000000 0.000000 20 H 0.000000 -0.000093 0.000009 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000402 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N 0.001800 -0.077451 -0.009302 -0.000245 0.000054 -0.000224 2 N -0.000005 0.288017 -0.070022 0.006209 -0.000014 0.005166 3 C -0.039221 0.005591 0.001338 -0.000021 0.000001 0.000005 4 C 0.009624 0.001343 0.000102 0.000000 0.000000 0.000000 5 C -0.000235 -0.000020 0.000000 0.000000 0.000000 0.000000 6 C 0.004994 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.045587 0.000005 0.000000 0.000000 0.000000 0.000000 8 C 0.342371 -0.000457 -0.000013 0.000000 0.000000 0.000000 9 H -0.000082 -0.000134 0.000075 -0.000001 0.000000 0.000000 10 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000144 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005391 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.580018 -0.000035 -0.000041 -0.000001 0.000000 0.000000 14 C -0.000035 4.698929 0.430348 0.009772 -0.040646 -0.006889 15 C -0.000041 0.430348 5.079018 0.488577 -0.027851 -0.046233 16 C -0.000001 0.009772 0.488577 4.906725 0.530289 -0.023302 17 C 0.000000 -0.040646 -0.027851 0.530289 4.859338 0.542906 18 C 0.000000 -0.006889 -0.046233 -0.023302 0.542906 4.881875 19 C 0.000001 0.502616 -0.059238 -0.043950 -0.032219 0.514872 20 H 0.000368 -0.046724 0.356868 -0.049854 0.004623 0.000069 21 H 0.000000 0.002601 -0.036241 0.359557 -0.041666 0.004342 22 H 0.000000 0.000432 0.004766 -0.041783 0.360810 -0.043677 23 H 0.000000 0.003731 0.000572 0.004710 -0.043264 0.358547 24 H 0.000000 -0.040231 0.010014 -0.000334 0.005241 -0.049044 19 20 21 22 23 24 1 N 0.006273 0.027786 0.000004 0.000000 0.000001 0.000018 2 N -0.064821 -0.017161 -0.000106 0.000003 -0.000113 0.002044 3 C -0.000462 -0.000094 0.000000 0.000000 0.000000 -0.000041 4 C -0.000013 0.000075 0.000000 0.000000 0.000000 -0.000045 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000014 -0.000093 0.000000 0.000000 0.000000 0.000000 9 H -0.000094 0.000009 0.000000 0.000000 0.000000 0.000402 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000368 0.000000 0.000000 0.000000 0.000000 14 C 0.502616 -0.046724 0.002601 0.000432 0.003731 -0.040231 15 C -0.059238 0.356868 -0.036241 0.004766 0.000572 0.010014 16 C -0.043950 -0.049854 0.359557 -0.041783 0.004710 -0.000334 17 C -0.032219 0.004623 -0.041666 0.360810 -0.043264 0.005241 18 C 0.514872 0.000069 0.004342 -0.043677 0.358547 -0.049044 19 C 5.007496 0.006764 0.000854 0.004672 -0.041114 0.338546 20 H 0.006764 0.558730 -0.004490 -0.000134 0.000014 -0.000082 21 H 0.000854 -0.004490 0.574105 -0.005162 -0.000183 0.000017 22 H 0.004672 -0.000134 -0.005162 0.589598 -0.005528 -0.000147 23 H -0.041114 0.000014 -0.000183 -0.005528 0.602028 -0.005837 24 H 0.338546 -0.000082 0.000017 -0.000147 -0.005837 0.608073 Mulliken atomic charges: 1 1 N -0.302488 2 N -0.310544 3 C 0.267578 4 C -0.122863 5 C -0.145706 6 C -0.117670 7 C -0.138792 8 C -0.139354 9 H 0.147547 10 H 0.125688 11 H 0.133040 12 H 0.144412 13 H 0.151549 14 C 0.269202 15 C -0.122734 16 C -0.146347 17 C -0.117601 18 C -0.138411 19 C -0.140195 20 H 0.163326 21 H 0.146369 22 H 0.136150 23 H 0.126435 24 H 0.131408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.302488 2 N -0.310544 3 C 0.267578 4 C 0.024685 5 C -0.020018 6 C 0.015370 7 C 0.005620 8 C 0.012195 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.269202 15 C 0.040592 16 C 0.000023 17 C 0.018549 18 C -0.011976 19 C -0.008787 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.031831 2 N 0.024849 3 C -0.017188 4 C -0.046750 5 C -0.073200 6 C -0.012358 7 C -0.017406 8 C -0.014226 9 H 0.067863 10 H -0.002394 11 H 0.011928 12 H 0.018192 13 H 0.057308 14 C -0.018312 15 C -0.046414 16 C -0.064414 17 C -0.012727 18 C -0.028884 19 C -0.010738 20 H 0.076720 21 H 0.015402 22 H 0.014790 23 H 0.002433 24 H 0.043697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.031831 2 N 0.024849 3 C -0.017188 4 C 0.021113 5 C -0.075594 6 C -0.000430 7 C 0.000786 8 C 0.043082 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.018312 15 C 0.030306 16 C -0.049012 17 C 0.002063 18 C -0.026451 19 C 0.032959 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3925.3286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0182 Y= -0.6701 Z= 0.0001 Tot= 0.6703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9854 YY= -72.3304 ZZ= -84.7389 XY= -0.0373 XZ= 0.0006 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0328 YY= 0.6878 ZZ= -11.7207 XY= -0.0373 XZ= 0.0006 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1852 YYY= -3.6787 ZZZ= -0.0011 XYY= -0.0218 XXY= -7.8044 XXZ= 0.0029 XZZ= -0.0145 YZZ= -0.3811 YYZ= -0.0002 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4146.6708 YYYY= -558.1266 ZZZZ= -85.3014 XXXY= -0.5543 XXXZ= -0.0436 YYYX= 0.2893 YYYZ= -0.0359 ZZZX= -0.0714 ZZZY= -0.0567 XXYY= -793.2423 XXZZ= -883.3661 YYZZ= -125.1002 XXYZ= 0.0171 YYXZ= -0.0188 ZZXY= 0.4400 N-N= 7.492112177036D+02 E-N=-2.826539699631D+03 KE= 5.672557911419D+02 Exact polarizability: 291.988 3.784 139.509 0.007 0.019 44.931 Approx polarizability: 422.165 17.541 253.044 0.013 0.036 70.734 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000056263 0.000219453 0.000005627 2 7 -0.000030326 0.000314347 0.000005427 3 6 0.000039081 -0.000024524 -0.000004125 4 6 -0.000211185 0.000057152 -0.000000573 5 6 0.000318553 -0.000219337 0.000000009 6 6 0.000000150 -0.000069087 0.000000007 7 6 -0.000337487 -0.000025628 0.000000675 8 6 0.000316543 -0.000111618 -0.000001585 9 1 0.000118436 -0.000037032 0.000000089 10 1 -0.000107663 0.000182605 0.000000227 11 1 -0.000033306 -0.000108403 -0.000000045 12 1 0.000155045 0.000068660 0.000000171 13 1 -0.000183986 0.000066039 -0.000000021 14 6 -0.000049486 -0.000143123 -0.000007287 15 6 -0.000114697 0.000130773 0.000000212 16 6 0.000186502 -0.000298518 0.000000500 17 6 0.000074857 0.000032834 -0.000000554 18 6 -0.000306776 -0.000104439 0.000000443 19 6 0.000188915 -0.000099126 0.000000478 20 1 0.000143097 -0.000041988 0.000000188 21 1 -0.000107125 0.000160339 0.000000038 22 1 -0.000058652 -0.000120739 0.000000105 23 1 0.000153779 0.000107994 0.000000092 24 1 -0.000098004 0.000063365 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337487 RMS 0.000128214 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. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.2112177036 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 The nuclear repulsion energy is now 749.2112177036 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) = -572.762230705 A.U. after 10 cycles Convg = 0.3630D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 230 NOA= 48 NOB= 48 NVA= 182 NVB= 182 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. 2 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 8.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. Isotropic polarizability for W= 0.000000 158.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37412 -14.37358 -10.21692 -10.21685 -10.19799 Alpha occ. eigenvalues -- -10.19737 -10.19685 -10.19620 -10.19539 -10.19403 Alpha occ. eigenvalues -- -10.19375 -10.19317 -10.19311 -10.19074 -1.02597 Alpha occ. eigenvalues -- -0.86855 -0.85115 -0.79338 -0.75026 -0.74949 Alpha occ. eigenvalues -- -0.73876 -0.67600 -0.61691 -0.61193 -0.59643 Alpha occ. eigenvalues -- -0.56375 -0.52800 -0.50439 -0.48185 -0.46801 Alpha occ. eigenvalues -- -0.45081 -0.44237 -0.42667 -0.42618 -0.42498 Alpha occ. eigenvalues -- -0.42416 -0.39345 -0.37381 -0.36333 -0.35986 Alpha occ. eigenvalues -- -0.34727 -0.34459 -0.34331 -0.27294 -0.25511 Alpha occ. eigenvalues -- -0.25478 -0.22650 -0.22480 Alpha virt. eigenvalues -- -0.07973 -0.00371 -0.00269 0.01003 0.04720 Alpha virt. eigenvalues -- 0.09401 0.09566 0.13734 0.14704 0.15539 Alpha virt. eigenvalues -- 0.16279 0.16338 0.17453 0.17491 0.18210 Alpha virt. eigenvalues -- 0.18805 0.19912 0.24226 0.25401 0.27981 Alpha virt. eigenvalues -- 0.28634 0.30125 0.30134 0.33036 0.34028 Alpha virt. eigenvalues -- 0.34145 0.36838 0.41035 0.47811 0.50021 Alpha virt. eigenvalues -- 0.51781 0.52089 0.52092 0.52992 0.54721 Alpha virt. eigenvalues -- 0.54737 0.55478 0.56902 0.58376 0.58717 Alpha virt. eigenvalues -- 0.58835 0.59079 0.59578 0.60345 0.60431 Alpha virt. eigenvalues -- 0.60836 0.61303 0.61394 0.62485 0.63546 Alpha virt. eigenvalues -- 0.64504 0.65614 0.65898 0.66635 0.67595 Alpha virt. eigenvalues -- 0.68497 0.75113 0.76340 0.78651 0.80838 Alpha virt. eigenvalues -- 0.82806 0.83128 0.83171 0.83580 0.83810 Alpha virt. eigenvalues -- 0.84255 0.84966 0.86154 0.87048 0.88295 Alpha virt. eigenvalues -- 0.90452 0.91583 0.94088 0.94427 0.95311 Alpha virt. eigenvalues -- 0.96576 0.98966 1.01756 1.03842 1.05055 Alpha virt. eigenvalues -- 1.09964 1.10131 1.13403 1.15050 1.16217 Alpha virt. eigenvalues -- 1.17199 1.20102 1.21082 1.24217 1.25457 Alpha virt. eigenvalues -- 1.28601 1.31176 1.33988 1.34412 1.39834 Alpha virt. eigenvalues -- 1.40370 1.42806 1.43035 1.45685 1.46638 Alpha virt. eigenvalues -- 1.47395 1.48713 1.48815 1.50544 1.50586 Alpha virt. eigenvalues -- 1.52421 1.55420 1.58199 1.68082 1.74674 Alpha virt. eigenvalues -- 1.77139 1.78807 1.81238 1.82549 1.82663 Alpha virt. eigenvalues -- 1.88240 1.88844 1.89718 1.91861 1.94476 Alpha virt. eigenvalues -- 1.96471 1.97408 1.97459 1.99125 1.99964 Alpha virt. eigenvalues -- 2.06036 2.06958 2.11129 2.12672 2.13787 Alpha virt. eigenvalues -- 2.13965 2.14356 2.14543 2.17800 2.19612 Alpha virt. eigenvalues -- 2.24097 2.25334 2.29743 2.30513 2.30601 Alpha virt. eigenvalues -- 2.32976 2.35327 2.37939 2.49292 2.50067 Alpha virt. eigenvalues -- 2.52779 2.54155 2.57707 2.58187 2.59540 Alpha virt. eigenvalues -- 2.62488 2.64807 2.69012 2.69510 2.72580 Alpha virt. eigenvalues -- 2.72636 2.73339 2.74396 2.74786 2.77271 Alpha virt. eigenvalues -- 2.83825 2.93694 2.93843 3.00623 3.13095 Alpha virt. eigenvalues -- 3.26114 3.41012 3.43216 3.87574 4.05436 Alpha virt. eigenvalues -- 4.08196 4.08501 4.11270 4.11493 4.14293 Alpha virt. eigenvalues -- 4.15661 4.32490 4.32574 4.36911 4.39466 Alpha virt. eigenvalues -- 4.69517 4.71052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.983758 0.230144 0.288017 -0.070022 0.006209 -0.000014 2 N 0.230144 6.975069 -0.077451 -0.009302 -0.000245 0.000054 3 C 0.288017 -0.077451 4.698929 0.430348 0.009772 -0.040646 4 C -0.070022 -0.009302 0.430348 5.079018 0.488577 -0.027851 5 C 0.006209 -0.000245 0.009772 0.488577 4.906725 0.530289 6 C -0.000014 0.000054 -0.040646 -0.027851 0.530289 4.859338 7 C 0.005166 -0.000224 -0.006889 -0.046233 -0.023302 0.542906 8 C -0.064821 0.006273 0.502616 -0.059238 -0.043950 -0.032219 9 H -0.017161 0.027786 -0.046724 0.356868 -0.049854 0.004623 10 H -0.000106 0.000004 0.002601 -0.036241 0.359557 -0.041666 11 H 0.000003 0.000000 0.000432 0.004766 -0.041783 0.360810 12 H -0.000113 0.000001 0.003731 0.000572 0.004710 -0.043264 13 H 0.002044 0.000018 -0.040231 0.010014 -0.000334 0.005241 14 C -0.077578 0.289828 0.005591 0.001338 -0.000021 0.000001 15 C -0.009643 -0.070073 0.001343 0.000102 0.000000 0.000000 16 C -0.000199 0.006137 -0.000020 0.000000 0.000000 0.000000 17 C 0.000054 0.000000 0.000001 0.000000 0.000000 0.000000 18 C -0.000227 0.005147 0.000005 0.000000 0.000000 0.000000 19 C 0.006243 -0.064749 -0.000457 -0.000013 0.000000 0.000000 20 H 0.028791 -0.017511 -0.000134 0.000075 -0.000001 0.000000 21 H 0.000004 -0.000111 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000109 0.000000 0.000000 0.000000 0.000000 24 H -0.000005 0.001800 -0.000035 -0.000041 -0.000001 0.000000 7 8 9 10 11 12 1 N 0.005166 -0.064821 -0.017161 -0.000106 0.000003 -0.000113 2 N -0.000224 0.006273 0.027786 0.000004 0.000000 0.000001 3 C -0.006889 0.502616 -0.046724 0.002601 0.000432 0.003731 4 C -0.046233 -0.059238 0.356868 -0.036241 0.004766 0.000572 5 C -0.023302 -0.043950 -0.049854 0.359557 -0.041783 0.004710 6 C 0.542906 -0.032219 0.004623 -0.041666 0.360810 -0.043264 7 C 4.881875 0.514872 0.000069 0.004342 -0.043677 0.358547 8 C 0.514872 5.007496 0.006764 0.000854 0.004672 -0.041114 9 H 0.000069 0.006764 0.558730 -0.004490 -0.000134 0.000014 10 H 0.004342 0.000854 -0.004490 0.574105 -0.005162 -0.000183 11 H -0.043677 0.004672 -0.000134 -0.005162 0.589598 -0.005528 12 H 0.358547 -0.041114 0.000014 -0.000183 -0.005528 0.602028 13 H -0.049044 0.338546 -0.000082 0.000017 -0.000147 -0.005837 14 C 0.000005 -0.000462 -0.000094 0.000000 0.000000 0.000000 15 C 0.000000 -0.000013 0.000075 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000014 -0.000093 0.000000 0.000000 0.000000 20 H 0.000000 -0.000094 0.000009 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000001 0.000368 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N 0.002044 -0.077578 -0.009643 -0.000199 0.000054 -0.000227 2 N 0.000018 0.289828 -0.070073 0.006137 0.000000 0.005147 3 C -0.040231 0.005591 0.001343 -0.000020 0.000001 0.000005 4 C 0.010014 0.001338 0.000102 0.000000 0.000000 0.000000 5 C -0.000334 -0.000021 0.000000 0.000000 0.000000 0.000000 6 C 0.005241 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.049044 0.000005 0.000000 0.000000 0.000000 0.000000 8 C 0.338546 -0.000462 -0.000013 0.000000 0.000000 0.000000 9 H -0.000082 -0.000094 0.000075 -0.000001 0.000000 0.000000 10 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000147 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005837 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.608073 -0.000041 -0.000045 -0.000001 0.000000 0.000000 14 C -0.000041 4.702067 0.426258 0.009809 -0.040432 -0.007425 15 C -0.000045 0.426258 5.090164 0.488232 -0.027440 -0.045795 16 C -0.000001 0.009809 0.488232 4.914887 0.530060 -0.023397 17 C 0.000000 -0.040432 -0.027440 0.530060 4.860399 0.543494 18 C 0.000000 -0.007425 -0.045795 -0.023397 0.543494 4.874149 19 C 0.000000 0.503623 -0.060850 -0.043668 -0.032943 0.515080 20 H 0.000402 -0.047512 0.354763 -0.053133 0.004786 0.000012 21 H 0.000000 0.002742 -0.039274 0.356877 -0.043333 0.004535 22 H 0.000000 0.000421 0.004818 -0.044175 0.360368 -0.041974 23 H 0.000000 0.003526 0.000617 0.004533 -0.042338 0.360776 24 H 0.000000 -0.039221 0.009624 -0.000235 0.004994 -0.045587 19 20 21 22 23 24 1 N 0.006243 0.028791 0.000004 0.000000 0.000001 -0.000005 2 N -0.064749 -0.017511 -0.000111 0.000003 -0.000109 0.001800 3 C -0.000457 -0.000134 0.000000 0.000000 0.000000 -0.000035 4 C -0.000013 0.000075 0.000000 0.000000 0.000000 -0.000041 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000014 -0.000094 0.000000 0.000000 0.000000 0.000001 9 H -0.000093 0.000009 0.000000 0.000000 0.000000 0.000368 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000402 0.000000 0.000000 0.000000 0.000000 14 C 0.503623 -0.047512 0.002742 0.000421 0.003526 -0.039221 15 C -0.060850 0.354763 -0.039274 0.004818 0.000617 0.009624 16 C -0.043668 -0.053133 0.356877 -0.044175 0.004533 -0.000235 17 C -0.032943 0.004786 -0.043333 0.360368 -0.042338 0.004994 18 C 0.515080 0.000012 0.004535 -0.041974 0.360776 -0.045587 19 C 5.000198 0.006964 0.000813 0.004695 -0.037874 0.342371 20 H 0.006964 0.580061 -0.004822 -0.000137 0.000014 -0.000082 21 H 0.000813 -0.004822 0.602456 -0.005408 -0.000184 0.000017 22 H 0.004695 -0.000137 -0.005408 0.593851 -0.005357 -0.000144 23 H -0.037874 0.000014 -0.000184 -0.005357 0.577373 -0.005391 24 H 0.342371 -0.000082 0.000017 -0.000144 -0.005391 0.580018 Mulliken atomic charges: 1 1 N -0.310544 2 N -0.302488 3 C 0.269202 4 C -0.122734 5 C -0.146347 6 C -0.117601 7 C -0.138411 8 C -0.140195 9 H 0.163326 10 H 0.146369 11 H 0.136150 12 H 0.126435 13 H 0.131408 14 C 0.267578 15 C -0.122863 16 C -0.145706 17 C -0.117670 18 C -0.138792 19 C -0.139354 20 H 0.147547 21 H 0.125688 22 H 0.133040 23 H 0.144412 24 H 0.151549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.310544 2 N -0.302488 3 C 0.269202 4 C 0.040592 5 C 0.000023 6 C 0.018549 7 C -0.011976 8 C -0.008787 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.267578 15 C 0.024684 16 C -0.020018 17 C 0.015370 18 C 0.005620 19 C 0.012195 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.024849 2 N 0.031830 3 C -0.018312 4 C -0.046414 5 C -0.064414 6 C -0.012727 7 C -0.028884 8 C -0.010738 9 H 0.076720 10 H 0.015402 11 H 0.014790 12 H 0.002433 13 H 0.043697 14 C -0.017188 15 C -0.046750 16 C -0.073200 17 C -0.012358 18 C -0.017406 19 C -0.014226 20 H 0.067863 21 H -0.002394 22 H 0.011928 23 H 0.018192 24 H 0.057308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.024849 2 N 0.031830 3 C -0.018312 4 C 0.030306 5 C -0.049012 6 C 0.002062 7 C -0.026451 8 C 0.032959 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.017188 15 C 0.021113 16 C -0.075594 17 C -0.000430 18 C 0.000786 19 C 0.043082 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3925.3286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0182 Y= 0.6701 Z= 0.0003 Tot= 0.6703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9854 YY= -72.3304 ZZ= -84.7389 XY= -0.0373 XZ= 0.0005 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0328 YY= 0.6878 ZZ= -11.7207 XY= -0.0373 XZ= 0.0005 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1852 YYY= 3.6787 ZZZ= -0.0008 XYY= 0.0218 XXY= 7.8044 XXZ= 0.0050 XZZ= 0.0145 YZZ= 0.3811 YYZ= 0.0008 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4146.6708 YYYY= -558.1266 ZZZZ= -85.3014 XXXY= -0.5543 XXXZ= -0.0450 YYYX= 0.2893 YYYZ= -0.0358 ZZZX= -0.0716 ZZZY= -0.0567 XXYY= -793.2423 XXZZ= -883.3661 YYZZ= -125.1002 XXYZ= 0.0179 YYXZ= -0.0193 ZZXY= 0.4400 N-N= 7.492112177036D+02 E-N=-2.826539699663D+03 KE= 5.672557911426D+02 Exact polarizability: 291.988 3.784 139.509 0.007 0.019 44.931 Approx polarizability: 422.165 17.541 253.044 0.013 0.036 70.734 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000030412 -0.000314294 0.000005562 2 7 0.000056349 -0.000219400 0.000005455 3 6 0.000049561 0.000143062 -0.000004120 4 6 0.000114798 -0.000130678 -0.000000560 5 6 -0.000186679 0.000298678 0.000000240 6 6 -0.000074839 -0.000032869 0.000000102 7 6 0.000306584 0.000104393 0.000000779 8 6 -0.000189018 0.000099028 -0.000001448 9 1 -0.000143127 0.000041978 0.000000019 10 1 0.000107239 -0.000160501 0.000000046 11 1 0.000058612 0.000120725 -0.000000092 12 1 -0.000153672 -0.000107904 0.000000051 13 1 0.000098046 -0.000063340 -0.000000151 14 6 -0.000039007 0.000024463 -0.000007306 15 6 0.000211287 -0.000057056 0.000000254 16 6 -0.000318730 0.000219496 0.000000616 17 6 -0.000000132 0.000069054 -0.000000495 18 6 0.000337294 0.000025583 0.000000587 19 6 -0.000316646 0.000111520 0.000000540 20 1 -0.000118466 0.000037021 0.000000111 21 1 0.000107777 -0.000182766 -0.000000063 22 1 0.000033266 0.000108389 0.000000078 23 1 -0.000154938 -0.000068570 -0.000000033 24 1 0.000184028 -0.000066014 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337294 RMS 0.000128224 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. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.2112177036 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 The nuclear repulsion energy is now 749.2112177036 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) = -572.762061719 A.U. after 8 cycles Convg = 0.5690D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 230 NOA= 48 NOB= 48 NVA= 182 NVB= 182 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. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 7.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. Isotropic polarizability for W= 0.000000 158.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37407 -14.37361 -10.21688 -10.21687 -10.19765 Alpha occ. eigenvalues -- -10.19765 -10.19531 -10.19531 -10.19511 -10.19511 Alpha occ. eigenvalues -- -10.19424 -10.19424 -10.19195 -10.19195 -1.02596 Alpha occ. eigenvalues -- -0.86853 -0.85113 -0.79337 -0.75023 -0.74950 Alpha occ. eigenvalues -- -0.73874 -0.67599 -0.61689 -0.61191 -0.59641 Alpha occ. eigenvalues -- -0.56374 -0.52796 -0.50437 -0.48183 -0.46798 Alpha occ. eigenvalues -- -0.45079 -0.44233 -0.42661 -0.42622 -0.42497 Alpha occ. eigenvalues -- -0.42418 -0.39345 -0.37379 -0.36333 -0.35990 Alpha occ. eigenvalues -- -0.34725 -0.34462 -0.34334 -0.27292 -0.25504 Alpha occ. eigenvalues -- -0.25485 -0.22650 -0.22478 Alpha virt. eigenvalues -- -0.07972 -0.00368 -0.00269 0.01003 0.04719 Alpha virt. eigenvalues -- 0.09437 0.09611 0.13724 0.14706 0.15562 Alpha virt. eigenvalues -- 0.16275 0.16338 0.17453 0.17753 0.17925 Alpha virt. eigenvalues -- 0.18890 0.19786 0.24227 0.25398 0.27984 Alpha virt. eigenvalues -- 0.28642 0.30121 0.30129 0.33033 0.34055 Alpha virt. eigenvalues -- 0.34119 0.36836 0.41035 0.47812 0.50021 Alpha virt. eigenvalues -- 0.51774 0.52084 0.52097 0.52999 0.54734 Alpha virt. eigenvalues -- 0.54736 0.55481 0.56902 0.58373 0.58733 Alpha virt. eigenvalues -- 0.58846 0.59071 0.59567 0.60306 0.60459 Alpha virt. eigenvalues -- 0.60866 0.61313 0.61360 0.62484 0.63545 Alpha virt. eigenvalues -- 0.64505 0.65611 0.65905 0.66635 0.67590 Alpha virt. eigenvalues -- 0.68499 0.75112 0.76336 0.78661 0.80859 Alpha virt. eigenvalues -- 0.82864 0.83126 0.83218 0.83534 0.83791 Alpha virt. eigenvalues -- 0.84225 0.84965 0.86153 0.87050 0.88297 Alpha virt. eigenvalues -- 0.90438 0.91568 0.94114 0.94414 0.95301 Alpha virt. eigenvalues -- 0.96574 0.98963 1.01761 1.03847 1.05046 Alpha virt. eigenvalues -- 1.09968 1.10132 1.13407 1.15057 1.16212 Alpha virt. eigenvalues -- 1.17191 1.20104 1.21080 1.24218 1.25458 Alpha virt. eigenvalues -- 1.28601 1.31177 1.33989 1.34413 1.39834 Alpha virt. eigenvalues -- 1.40369 1.42809 1.43037 1.45684 1.46639 Alpha virt. eigenvalues -- 1.47397 1.48715 1.48813 1.50552 1.50576 Alpha virt. eigenvalues -- 1.52422 1.55421 1.58200 1.68082 1.74675 Alpha virt. eigenvalues -- 1.77140 1.78808 1.81240 1.82550 1.82665 Alpha virt. eigenvalues -- 1.88242 1.88844 1.89719 1.91864 1.94477 Alpha virt. eigenvalues -- 1.96472 1.97427 1.97438 1.99126 1.99965 Alpha virt. eigenvalues -- 2.06036 2.06959 2.11130 2.12673 2.13789 Alpha virt. eigenvalues -- 2.13966 2.14357 2.14545 2.17800 2.19612 Alpha virt. eigenvalues -- 2.24097 2.25335 2.29743 2.30517 2.30599 Alpha virt. eigenvalues -- 2.32977 2.35328 2.37940 2.49293 2.50068 Alpha virt. eigenvalues -- 2.52779 2.54156 2.57708 2.58189 2.59540 Alpha virt. eigenvalues -- 2.62489 2.64807 2.69012 2.69511 2.72583 Alpha virt. eigenvalues -- 2.72634 2.73339 2.74397 2.74787 2.77271 Alpha virt. eigenvalues -- 2.83825 2.93696 2.93842 3.00624 3.13096 Alpha virt. eigenvalues -- 3.26114 3.41013 3.43216 3.87575 4.05437 Alpha virt. eigenvalues -- 4.08201 4.08506 4.11268 4.11488 4.14294 Alpha virt. eigenvalues -- 4.15662 4.32492 4.32574 4.36912 4.39466 Alpha virt. eigenvalues -- 4.69517 4.71052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.979416 0.230195 0.288893 -0.070059 0.006173 -0.000007 2 N 0.230195 6.979418 -0.077526 -0.009463 -0.000222 0.000054 3 C 0.288893 -0.077526 4.700465 0.428353 0.009798 -0.040543 4 C -0.070059 -0.009463 0.428353 5.084497 0.488387 -0.027645 5 C 0.006173 -0.000222 0.009798 0.488387 4.910718 0.530199 6 C -0.000007 0.000054 -0.040543 -0.027645 0.530199 4.859813 7 C 0.005157 -0.000226 -0.007157 -0.046014 -0.023347 0.543241 8 C -0.064782 0.006255 0.503148 -0.060030 -0.043807 -0.032582 9 H -0.017335 0.028284 -0.047118 0.355880 -0.051473 0.004704 10 H -0.000108 0.000004 0.002670 -0.037735 0.358322 -0.042496 11 H 0.000003 0.000000 0.000426 0.004792 -0.042977 0.360591 12 H -0.000111 0.000001 0.003627 0.000595 0.004621 -0.042803 13 H 0.001921 0.000006 -0.039725 0.009816 -0.000284 0.005116 14 C -0.077526 0.288893 0.005589 0.001340 -0.000020 0.000001 15 C -0.009463 -0.070059 0.001340 0.000102 0.000000 0.000000 16 C -0.000222 0.006173 -0.000020 0.000000 0.000000 0.000000 17 C 0.000054 -0.000007 0.000001 0.000000 0.000000 0.000000 18 C -0.000226 0.005157 0.000005 0.000000 0.000000 0.000000 19 C 0.006255 -0.064782 -0.000460 -0.000013 0.000000 0.000000 20 H 0.028284 -0.017335 -0.000114 0.000075 -0.000001 0.000000 21 H 0.000004 -0.000108 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000111 0.000000 0.000000 0.000000 0.000000 24 H 0.000006 0.001921 -0.000038 -0.000043 -0.000001 0.000000 7 8 9 10 11 12 1 N 0.005157 -0.064782 -0.017335 -0.000108 0.000003 -0.000111 2 N -0.000226 0.006255 0.028284 0.000004 0.000000 0.000001 3 C -0.007157 0.503148 -0.047118 0.002670 0.000426 0.003627 4 C -0.046014 -0.060030 0.355880 -0.037735 0.004792 0.000595 5 C -0.023347 -0.043807 -0.051473 0.358322 -0.042977 0.004621 6 C 0.543241 -0.032582 0.004704 -0.042496 0.360591 -0.042803 7 C 4.877927 0.514966 0.000041 0.004438 -0.042831 0.359740 8 C 0.514966 5.003733 0.006863 0.000834 0.004684 -0.039469 9 H 0.000041 0.006863 0.569273 -0.004653 -0.000135 0.000014 10 H 0.004438 0.000834 -0.004653 0.588081 -0.005283 -0.000184 11 H -0.042831 0.004684 -0.000135 -0.005283 0.591726 -0.005441 12 H 0.359740 -0.039469 0.000014 -0.000184 -0.005441 0.589547 13 H -0.047289 0.340570 -0.000082 0.000017 -0.000145 -0.005610 14 C 0.000005 -0.000460 -0.000114 0.000000 0.000000 0.000000 15 C 0.000000 -0.000013 0.000075 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000014 -0.000094 0.000000 0.000000 0.000000 20 H 0.000000 -0.000094 0.000009 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000001 0.000385 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N 0.001921 -0.077526 -0.009463 -0.000222 0.000054 -0.000226 2 N 0.000006 0.288893 -0.070059 0.006173 -0.000007 0.005157 3 C -0.039725 0.005589 0.001340 -0.000020 0.000001 0.000005 4 C 0.009816 0.001340 0.000102 0.000000 0.000000 0.000000 5 C -0.000284 -0.000020 0.000000 0.000000 0.000000 0.000000 6 C 0.005116 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.047289 0.000005 0.000000 0.000000 0.000000 0.000000 8 C 0.340570 -0.000460 -0.000013 0.000000 0.000000 0.000000 9 H -0.000082 -0.000114 0.000075 -0.000001 0.000000 0.000000 10 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000145 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005610 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.593837 -0.000038 -0.000043 -0.000001 0.000000 0.000000 14 C -0.000038 4.700464 0.428353 0.009798 -0.040543 -0.007157 15 C -0.000043 0.428353 5.084495 0.488387 -0.027645 -0.046015 16 C -0.000001 0.009798 0.488387 4.910716 0.530199 -0.023347 17 C 0.000000 -0.040543 -0.027645 0.530199 4.859814 0.543241 18 C 0.000000 -0.007157 -0.046015 -0.023347 0.543241 4.877929 19 C 0.000001 0.503148 -0.060029 -0.043807 -0.032582 0.514966 20 H 0.000385 -0.047118 0.355881 -0.051473 0.004704 0.000041 21 H 0.000000 0.002670 -0.037734 0.358322 -0.042496 0.004438 22 H 0.000000 0.000426 0.004792 -0.042976 0.360591 -0.042831 23 H 0.000000 0.003627 0.000595 0.004621 -0.042804 0.359739 24 H 0.000000 -0.039725 0.009816 -0.000284 0.005116 -0.047290 19 20 21 22 23 24 1 N 0.006255 0.028284 0.000004 0.000000 0.000001 0.000006 2 N -0.064782 -0.017335 -0.000108 0.000003 -0.000111 0.001921 3 C -0.000460 -0.000114 0.000000 0.000000 0.000000 -0.000038 4 C -0.000013 0.000075 0.000000 0.000000 0.000000 -0.000043 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000014 -0.000094 0.000000 0.000000 0.000000 0.000001 9 H -0.000094 0.000009 0.000000 0.000000 0.000000 0.000385 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000385 0.000000 0.000000 0.000000 0.000000 14 C 0.503148 -0.047118 0.002670 0.000426 0.003627 -0.039725 15 C -0.060029 0.355881 -0.037734 0.004792 0.000595 0.009816 16 C -0.043807 -0.051473 0.358322 -0.042976 0.004621 -0.000284 17 C -0.032582 0.004704 -0.042496 0.360591 -0.042804 0.005116 18 C 0.514966 0.000041 0.004438 -0.042831 0.359739 -0.047290 19 C 5.003734 0.006863 0.000834 0.004684 -0.039470 0.340569 20 H 0.006863 0.569269 -0.004653 -0.000135 0.000014 -0.000082 21 H 0.000834 -0.004653 0.588076 -0.005283 -0.000184 0.000017 22 H 0.004684 -0.000135 -0.005283 0.591726 -0.005441 -0.000145 23 H -0.039470 0.000014 -0.000184 -0.005441 0.589552 -0.005610 24 H 0.340569 -0.000082 0.000017 -0.000145 -0.005610 0.593842 Mulliken atomic charges: 1 1 N -0.306524 2 N -0.306526 3 C 0.268385 4 C -0.122834 5 C -0.146085 6 C -0.117642 7 C -0.138650 8 C -0.139831 9 H 0.155477 10 H 0.136093 11 H 0.134590 12 H 0.135474 13 H 0.141549 14 C 0.268385 15 C -0.122834 16 C -0.146085 17 C -0.117642 18 C -0.138650 19 C -0.139831 20 H 0.155480 21 H 0.136096 22 H 0.134590 23 H 0.135470 24 H 0.141545 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.306524 2 N -0.306526 3 C 0.268385 4 C 0.032643 5 C -0.009993 6 C 0.016948 7 C -0.003176 8 C 0.001718 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.268385 15 C 0.032646 16 C -0.009989 17 C 0.016948 18 C -0.003180 19 C 0.001714 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.028327 2 N 0.028319 3 C -0.017734 4 C -0.046576 5 C -0.068890 6 C -0.012532 7 C -0.023194 8 C -0.012496 9 H 0.072303 10 H 0.006555 11 H 0.013354 12 H 0.010349 13 H 0.050538 14 C -0.017729 15 C -0.046577 16 C -0.068887 17 C -0.012534 18 C -0.023196 19 C -0.012497 20 H 0.072305 21 H 0.006558 22 H 0.013354 23 H 0.010345 24 H 0.050535 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.028327 2 N 0.028319 3 C -0.017734 4 C 0.025727 5 C -0.062335 6 C 0.000822 7 C -0.012846 8 C 0.038042 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.017729 15 C 0.025728 16 C -0.062330 17 C 0.000821 18 C -0.012850 19 C 0.038038 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3925.3237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.2156 Tot= 0.2156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9840 YY= -72.3253 ZZ= -84.7390 XY= -0.0374 XZ= 0.0006 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0321 YY= 0.6908 ZZ= -11.7229 XY= -0.0374 XZ= 0.0006 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0005 ZZZ= -0.2591 XYY= -0.0001 XXY= -0.0011 XXZ= -2.2875 XZZ= -0.0002 YZZ= -0.0002 YYZ= -0.3314 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4146.5942 YYYY= -558.0660 ZZZZ= -85.3016 XXXY= -0.5522 XXXZ= -0.0443 YYYX= 0.2865 YYYZ= -0.0359 ZZZX= -0.0715 ZZZY= -0.0567 XXYY= -793.1756 XXZZ= -883.3660 YYZZ= -125.0976 XXYZ= 0.0175 YYXZ= -0.0190 ZZXY= 0.4401 N-N= 7.492112177036D+02 E-N=-2.826540241213D+03 KE= 5.672557685569D+02 Exact polarizability: 291.991 3.783 139.501 0.007 0.019 44.931 Approx polarizability: 422.178 17.538 253.025 0.013 0.036 70.734 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000015428 -0.000047145 0.000224588 2 7 0.000015471 0.000047258 0.000224439 3 6 0.000045282 0.000059722 -0.000113205 4 6 -0.000051350 -0.000037343 0.000134268 5 6 0.000067525 0.000041549 0.000223995 6 6 -0.000034771 -0.000050981 0.000182845 7 6 -0.000012095 0.000037277 0.000225650 8 6 0.000060545 -0.000005782 0.000172699 9 1 -0.000016005 -0.000005754 -0.000204957 10 1 0.000004111 -0.000004348 -0.000209666 11 1 0.000012682 0.000005387 -0.000214246 12 1 0.000005830 -0.000008555 -0.000213802 13 1 -0.000046824 0.000015295 -0.000207729 14 6 -0.000045197 -0.000059816 -0.000116380 15 6 0.000051385 0.000037465 0.000135063 16 6 -0.000067607 -0.000041557 0.000224421 17 6 0.000034795 0.000050851 0.000182266 18 6 0.000011760 -0.000037451 0.000225446 19 6 -0.000060575 0.000005547 0.000174732 20 1 0.000016030 0.000005813 -0.000204861 21 1 -0.000004025 0.000004327 -0.000209814 22 1 -0.000012714 -0.000005364 -0.000214086 23 1 -0.000005645 0.000008775 -0.000213884 24 1 0.000046819 -0.000015170 -0.000207780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225650 RMS 0.000117569 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. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.2112177036 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 The nuclear repulsion energy is now 749.2112177036 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) = -572.762061974 A.U. after 8 cycles Convg = 0.5378D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 230 NOA= 48 NOB= 48 NVA= 182 NVB= 182 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. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 8.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. Isotropic polarizability for W= 0.000000 158.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37407 -14.37361 -10.21688 -10.21687 -10.19765 Alpha occ. eigenvalues -- -10.19765 -10.19531 -10.19531 -10.19511 -10.19511 Alpha occ. eigenvalues -- -10.19424 -10.19424 -10.19195 -10.19195 -1.02596 Alpha occ. eigenvalues -- -0.86853 -0.85113 -0.79336 -0.75023 -0.74950 Alpha occ. eigenvalues -- -0.73874 -0.67599 -0.61689 -0.61191 -0.59641 Alpha occ. eigenvalues -- -0.56374 -0.52796 -0.50437 -0.48183 -0.46798 Alpha occ. eigenvalues -- -0.45079 -0.44233 -0.42661 -0.42622 -0.42497 Alpha occ. eigenvalues -- -0.42418 -0.39345 -0.37379 -0.36333 -0.35990 Alpha occ. eigenvalues -- -0.34725 -0.34462 -0.34334 -0.27292 -0.25504 Alpha occ. eigenvalues -- -0.25485 -0.22650 -0.22478 Alpha virt. eigenvalues -- -0.07972 -0.00368 -0.00269 0.01003 0.04719 Alpha virt. eigenvalues -- 0.09437 0.09612 0.13724 0.14706 0.15562 Alpha virt. eigenvalues -- 0.16275 0.16338 0.17453 0.17753 0.17925 Alpha virt. eigenvalues -- 0.18890 0.19786 0.24227 0.25398 0.27984 Alpha virt. eigenvalues -- 0.28642 0.30121 0.30129 0.33033 0.34055 Alpha virt. eigenvalues -- 0.34119 0.36836 0.41035 0.47812 0.50021 Alpha virt. eigenvalues -- 0.51774 0.52084 0.52097 0.52999 0.54734 Alpha virt. eigenvalues -- 0.54736 0.55481 0.56902 0.58373 0.58733 Alpha virt. eigenvalues -- 0.58846 0.59071 0.59567 0.60306 0.60459 Alpha virt. eigenvalues -- 0.60866 0.61313 0.61361 0.62484 0.63545 Alpha virt. eigenvalues -- 0.64505 0.65611 0.65905 0.66635 0.67590 Alpha virt. eigenvalues -- 0.68499 0.75112 0.76336 0.78661 0.80859 Alpha virt. eigenvalues -- 0.82864 0.83126 0.83218 0.83534 0.83791 Alpha virt. eigenvalues -- 0.84225 0.84965 0.86153 0.87050 0.88297 Alpha virt. eigenvalues -- 0.90439 0.91568 0.94114 0.94414 0.95301 Alpha virt. eigenvalues -- 0.96574 0.98963 1.01761 1.03847 1.05046 Alpha virt. eigenvalues -- 1.09968 1.10132 1.13407 1.15057 1.16212 Alpha virt. eigenvalues -- 1.17191 1.20104 1.21080 1.24218 1.25458 Alpha virt. eigenvalues -- 1.28601 1.31177 1.33989 1.34413 1.39834 Alpha virt. eigenvalues -- 1.40369 1.42809 1.43037 1.45684 1.46639 Alpha virt. eigenvalues -- 1.47397 1.48715 1.48813 1.50552 1.50576 Alpha virt. eigenvalues -- 1.52422 1.55421 1.58200 1.68082 1.74675 Alpha virt. eigenvalues -- 1.77140 1.78808 1.81240 1.82550 1.82665 Alpha virt. eigenvalues -- 1.88242 1.88844 1.89719 1.91864 1.94477 Alpha virt. eigenvalues -- 1.96472 1.97427 1.97438 1.99126 1.99965 Alpha virt. eigenvalues -- 2.06036 2.06959 2.11130 2.12673 2.13789 Alpha virt. eigenvalues -- 2.13966 2.14357 2.14545 2.17800 2.19612 Alpha virt. eigenvalues -- 2.24097 2.25335 2.29743 2.30517 2.30599 Alpha virt. eigenvalues -- 2.32977 2.35328 2.37940 2.49293 2.50068 Alpha virt. eigenvalues -- 2.52779 2.54156 2.57708 2.58189 2.59540 Alpha virt. eigenvalues -- 2.62489 2.64807 2.69012 2.69511 2.72583 Alpha virt. eigenvalues -- 2.72634 2.73339 2.74397 2.74787 2.77271 Alpha virt. eigenvalues -- 2.83825 2.93696 2.93842 3.00624 3.13096 Alpha virt. eigenvalues -- 3.26114 3.41013 3.43216 3.87575 4.05437 Alpha virt. eigenvalues -- 4.08201 4.08506 4.11268 4.11488 4.14294 Alpha virt. eigenvalues -- 4.15662 4.32492 4.32574 4.36912 4.39466 Alpha virt. eigenvalues -- 4.69517 4.71052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.979419 0.230195 0.288893 -0.070059 0.006173 -0.000007 2 N 0.230195 6.979417 -0.077526 -0.009463 -0.000222 0.000054 3 C 0.288893 -0.077526 4.700464 0.428354 0.009798 -0.040543 4 C -0.070059 -0.009463 0.428354 5.084494 0.488387 -0.027645 5 C 0.006173 -0.000222 0.009798 0.488387 4.910716 0.530199 6 C -0.000007 0.000054 -0.040543 -0.027645 0.530199 4.859813 7 C 0.005157 -0.000226 -0.007157 -0.046015 -0.023347 0.543241 8 C -0.064782 0.006255 0.503148 -0.060029 -0.043807 -0.032582 9 H -0.017335 0.028284 -0.047118 0.355881 -0.051473 0.004704 10 H -0.000108 0.000004 0.002670 -0.037734 0.358322 -0.042496 11 H 0.000003 0.000000 0.000426 0.004792 -0.042976 0.360591 12 H -0.000111 0.000001 0.003627 0.000595 0.004621 -0.042804 13 H 0.001921 0.000006 -0.039726 0.009816 -0.000284 0.005116 14 C -0.077526 0.288894 0.005589 0.001340 -0.000020 0.000001 15 C -0.009463 -0.070059 0.001340 0.000102 0.000000 0.000000 16 C -0.000222 0.006173 -0.000020 0.000000 0.000000 0.000000 17 C 0.000054 -0.000007 0.000001 0.000000 0.000000 0.000000 18 C -0.000226 0.005157 0.000005 0.000000 0.000000 0.000000 19 C 0.006255 -0.064782 -0.000460 -0.000013 0.000000 0.000000 20 H 0.028284 -0.017335 -0.000114 0.000075 -0.000001 0.000000 21 H 0.000004 -0.000108 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000111 0.000000 0.000000 0.000000 0.000000 24 H 0.000006 0.001921 -0.000038 -0.000043 -0.000001 0.000000 7 8 9 10 11 12 1 N 0.005157 -0.064782 -0.017335 -0.000108 0.000003 -0.000111 2 N -0.000226 0.006255 0.028284 0.000004 0.000000 0.000001 3 C -0.007157 0.503148 -0.047118 0.002670 0.000426 0.003627 4 C -0.046015 -0.060029 0.355881 -0.037734 0.004792 0.000595 5 C -0.023347 -0.043807 -0.051473 0.358322 -0.042976 0.004621 6 C 0.543241 -0.032582 0.004704 -0.042496 0.360591 -0.042804 7 C 4.877929 0.514966 0.000041 0.004438 -0.042831 0.359739 8 C 0.514966 5.003734 0.006863 0.000834 0.004684 -0.039470 9 H 0.000041 0.006863 0.569269 -0.004653 -0.000135 0.000014 10 H 0.004438 0.000834 -0.004653 0.588075 -0.005283 -0.000184 11 H -0.042831 0.004684 -0.000135 -0.005283 0.591725 -0.005441 12 H 0.359739 -0.039470 0.000014 -0.000184 -0.005441 0.589552 13 H -0.047290 0.340569 -0.000082 0.000017 -0.000145 -0.005610 14 C 0.000005 -0.000460 -0.000114 0.000000 0.000000 0.000000 15 C 0.000000 -0.000013 0.000075 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000014 -0.000094 0.000000 0.000000 0.000000 20 H 0.000000 -0.000094 0.000009 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000001 0.000385 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N 0.001921 -0.077526 -0.009463 -0.000222 0.000054 -0.000226 2 N 0.000006 0.288894 -0.070059 0.006173 -0.000007 0.005157 3 C -0.039726 0.005589 0.001340 -0.000020 0.000001 0.000005 4 C 0.009816 0.001340 0.000102 0.000000 0.000000 0.000000 5 C -0.000284 -0.000020 0.000000 0.000000 0.000000 0.000000 6 C 0.005116 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.047290 0.000005 0.000000 0.000000 0.000000 0.000000 8 C 0.340569 -0.000460 -0.000013 0.000000 0.000000 0.000000 9 H -0.000082 -0.000114 0.000075 -0.000001 0.000000 0.000000 10 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000145 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005610 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.593844 -0.000038 -0.000043 -0.000001 0.000000 0.000000 14 C -0.000038 4.700465 0.428353 0.009798 -0.040543 -0.007157 15 C -0.000043 0.428353 5.084497 0.488387 -0.027645 -0.046015 16 C -0.000001 0.009798 0.488387 4.910717 0.530199 -0.023347 17 C 0.000000 -0.040543 -0.027645 0.530199 4.859813 0.543241 18 C 0.000000 -0.007157 -0.046015 -0.023347 0.543241 4.877927 19 C 0.000001 0.503148 -0.060029 -0.043807 -0.032582 0.514966 20 H 0.000385 -0.047118 0.355880 -0.051473 0.004704 0.000041 21 H 0.000000 0.002670 -0.037735 0.358322 -0.042496 0.004438 22 H 0.000000 0.000426 0.004792 -0.042977 0.360591 -0.042831 23 H 0.000000 0.003627 0.000595 0.004621 -0.042803 0.359740 24 H 0.000000 -0.039725 0.009816 -0.000284 0.005116 -0.047289 19 20 21 22 23 24 1 N 0.006255 0.028284 0.000004 0.000000 0.000001 0.000006 2 N -0.064782 -0.017335 -0.000108 0.000003 -0.000111 0.001921 3 C -0.000460 -0.000114 0.000000 0.000000 0.000000 -0.000038 4 C -0.000013 0.000075 0.000000 0.000000 0.000000 -0.000043 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000014 -0.000094 0.000000 0.000000 0.000000 0.000001 9 H -0.000094 0.000009 0.000000 0.000000 0.000000 0.000385 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000385 0.000000 0.000000 0.000000 0.000000 14 C 0.503148 -0.047118 0.002670 0.000426 0.003627 -0.039725 15 C -0.060029 0.355880 -0.037735 0.004792 0.000595 0.009816 16 C -0.043807 -0.051473 0.358322 -0.042977 0.004621 -0.000284 17 C -0.032582 0.004704 -0.042496 0.360591 -0.042803 0.005116 18 C 0.514966 0.000041 0.004438 -0.042831 0.359740 -0.047289 19 C 5.003733 0.006863 0.000834 0.004684 -0.039469 0.340569 20 H 0.006863 0.569273 -0.004653 -0.000135 0.000014 -0.000082 21 H 0.000834 -0.004653 0.588080 -0.005283 -0.000184 0.000017 22 H 0.004684 -0.000135 -0.005283 0.591725 -0.005441 -0.000145 23 H -0.039469 0.000014 -0.000184 -0.005441 0.589547 -0.005610 24 H 0.340569 -0.000082 0.000017 -0.000145 -0.005610 0.593838 Mulliken atomic charges: 1 1 N -0.306527 2 N -0.306525 3 C 0.268385 4 C -0.122834 5 C -0.146085 6 C -0.117642 7 C -0.138650 8 C -0.139831 9 H 0.155480 10 H 0.136097 11 H 0.134591 12 H 0.135470 13 H 0.141544 14 C 0.268385 15 C -0.122834 16 C -0.146085 17 C -0.117642 18 C -0.138650 19 C -0.139831 20 H 0.155477 21 H 0.136094 22 H 0.134592 23 H 0.135474 24 H 0.141548 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.306527 2 N -0.306525 3 C 0.268385 4 C 0.032646 5 C -0.009988 6 C 0.016949 7 C -0.003180 8 C 0.001713 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.268385 15 C 0.032643 16 C -0.009992 17 C 0.016950 18 C -0.003176 19 C 0.001717 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N 0.028320 2 N 0.028328 3 C -0.017731 4 C -0.046576 5 C -0.068888 6 C -0.012533 7 C -0.023196 8 C -0.012496 9 H 0.072304 10 H 0.006559 11 H 0.013355 12 H 0.010345 13 H 0.050534 14 C -0.017736 15 C -0.046575 16 C -0.068891 17 C -0.012532 18 C -0.023195 19 C -0.012495 20 H 0.072303 21 H 0.006556 22 H 0.013355 23 H 0.010349 24 H 0.050537 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.028320 2 N 0.028328 3 C -0.017731 4 C 0.025728 5 C -0.062329 6 C 0.000822 7 C -0.012851 8 C 0.038038 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.017736 15 C 0.025727 16 C -0.062335 17 C 0.000824 18 C -0.012846 19 C 0.038042 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3925.3235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.2160 Tot= 0.2160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9837 YY= -72.3253 ZZ= -84.7390 XY= -0.0374 XZ= 0.0006 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0323 YY= 0.6907 ZZ= -11.7230 XY= -0.0374 XZ= 0.0006 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 0.0005 ZZZ= 0.2572 XYY= 0.0001 XXY= 0.0011 XXZ= 2.2953 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.3321 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4146.5855 YYYY= -558.0660 ZZZZ= -85.3016 XXXY= -0.5537 XXXZ= -0.0443 YYYX= 0.2859 YYYZ= -0.0359 ZZZX= -0.0715 ZZZY= -0.0567 XXYY= -793.1751 XXZZ= -883.3654 YYZZ= -125.0976 XXYZ= 0.0175 YYXZ= -0.0190 ZZXY= 0.4399 N-N= 7.492112177036D+02 E-N=-2.826540254450D+03 KE= 5.672557688476D+02 Exact polarizability: 291.991 3.783 139.501 0.007 0.019 44.931 Approx polarizability: 422.179 17.538 253.025 0.013 0.036 70.734 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000015559 -0.000047302 -0.000213405 2 7 0.000015693 0.000047293 -0.000213553 3 6 0.000045317 0.000059744 0.000104960 4 6 -0.000051312 -0.000037351 -0.000135395 5 6 0.000067422 0.000041761 -0.000223736 6 6 -0.000034817 -0.000050863 -0.000182734 7 6 -0.000011963 0.000037399 -0.000224205 8 6 0.000060421 -0.000005638 -0.000175740 9 1 -0.000016061 -0.000005833 0.000205065 10 1 0.000004161 -0.000004527 0.000209938 11 1 0.000012715 0.000005337 0.000214109 12 1 0.000005760 -0.000008693 0.000214024 13 1 -0.000046755 0.000015166 0.000207559 14 6 -0.000045257 -0.000059738 0.000101785 15 6 0.000051469 0.000037413 -0.000134600 16 6 -0.000067674 -0.000041437 -0.000223311 17 6 0.000034831 0.000050951 -0.000183313 18 6 0.000011894 -0.000037320 -0.000224409 19 6 -0.000060583 0.000005669 -0.000173707 20 1 0.000015972 0.000005744 0.000205161 21 1 -0.000004018 0.000004219 0.000209790 22 1 -0.000012766 -0.000005391 0.000214269 23 1 -0.000005734 0.000008646 0.000213942 24 1 0.000046847 -0.000015249 0.000207508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224409 RMS 0.000116685 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.0988333240D-02 Isotropic polarizability= 158.89 Bohr**3. 1 2 3 1 0.292244D+03 2 0.377763D+01 0.139503D+03 3 0.743806D-02 0.186653D-01 0.449313D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.7387555682D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 50 D= 2.4661701340D-02 Max difference in off-diagonal hyperpolarizabilities= 3.4147681070D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.800957D-03 K= 2 block: 1 2 1 -0.213067D-03 2 -0.614763D-04 0.254479D-04 K= 3 block: 1 2 3 1 -0.715829D-01 2 -0.567839D-02 0.173784D-02 3 -0.191415D-05 0.000000D+00 -0.331155D-03 Full mass-weighted force constant matrix: Low frequencies --- -11.5113 -7.8736 -0.0006 -0.0002 0.0006 3.8738 Low frequencies --- 24.4251 61.8366 83.5698 Diagonal vibrational polarizability: 9.4271763 3.1276869 18.0726133 Diagonal vibrational hyperpolarizability: -0.0001631 0.0000346 0.1570652 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 -- 24.4251 61.8366 83.5698 Red. masses -- 3.6711 5.4108 4.7387 Frc consts -- 0.0013 0.0122 0.0195 IR Inten -- 0.0759 1.1625 1.8142 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.5742 0.7491 0.7500 Depolar (U) -- 0.7295 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.02 0.19 0.00 2 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.02 0.19 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.16 0.01 0.11 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.09 -0.11 0.06 0.00 5 6 0.00 0.00 0.19 0.00 0.00 -0.12 -0.13 -0.09 0.00 6 6 0.00 0.00 0.02 0.00 0.00 -0.25 -0.02 -0.17 0.00 7 6 0.00 0.00 -0.16 0.00 0.00 -0.16 0.10 -0.12 0.00 8 6 0.00 0.00 -0.17 0.00 0.00 0.05 0.12 0.02 0.00 9 1 0.00 0.00 0.30 0.00 0.00 0.17 -0.20 0.13 0.00 10 1 0.00 0.00 0.33 0.00 0.00 -0.18 -0.24 -0.13 0.00 11 1 0.00 0.00 0.03 0.00 0.00 -0.42 -0.04 -0.28 0.00 12 1 0.00 0.00 -0.29 0.00 0.00 -0.26 0.19 -0.19 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.10 0.23 0.07 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.16 0.01 0.11 0.00 15 6 0.00 0.00 0.17 0.00 0.00 0.09 -0.11 0.06 0.00 16 6 0.00 0.00 0.19 0.00 0.00 -0.12 -0.13 -0.09 0.00 17 6 0.00 0.00 0.02 0.00 0.00 -0.25 -0.02 -0.17 0.00 18 6 0.00 0.00 -0.16 0.00 0.00 -0.16 0.10 -0.12 0.00 19 6 0.00 0.00 -0.17 0.00 0.00 0.05 0.12 0.02 0.00 20 1 0.00 0.00 0.30 0.00 0.00 0.17 -0.20 0.13 0.00 21 1 0.00 0.00 0.33 0.00 0.00 -0.18 -0.24 -0.13 0.00 22 1 0.00 0.00 0.03 0.00 0.00 -0.42 -0.04 -0.28 0.00 23 1 0.00 0.00 -0.29 0.00 0.00 -0.26 0.19 -0.19 0.00 24 1 0.00 0.00 -0.30 0.00 0.00 0.10 0.23 0.07 0.00 4 5 6 A A A Frequencies -- 108.5142 223.2465 259.5854 Red. masses -- 6.0929 5.6075 6.4174 Frc consts -- 0.0423 0.1647 0.2548 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 4.5857 0.7514 7.0595 Depolar (P) -- 0.7500 0.5349 0.7500 Depolar (U) -- 0.8571 0.6970 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.29 0.07 -0.05 0.00 0.00 0.00 0.35 2 7 0.00 0.00 -0.29 -0.07 0.05 0.00 0.00 0.00 -0.35 3 6 0.00 0.00 0.21 0.09 -0.14 0.00 0.00 0.00 -0.10 4 6 0.00 0.00 0.20 0.21 -0.11 0.00 0.00 0.00 -0.18 5 6 0.00 0.00 0.02 0.24 0.00 0.00 0.00 0.00 0.03 6 6 0.00 0.00 -0.17 0.18 0.05 0.00 0.00 0.00 0.17 7 6 0.00 0.00 -0.10 0.08 0.01 0.00 0.00 0.00 -0.06 8 6 0.00 0.00 0.12 0.06 -0.11 0.00 0.00 0.00 -0.16 9 1 0.00 0.00 0.31 0.30 -0.18 0.00 0.00 0.00 -0.21 10 1 0.00 0.00 0.01 0.31 0.03 0.00 0.00 0.00 0.15 11 1 0.00 0.00 -0.33 0.19 0.12 0.00 0.00 0.00 0.43 12 1 0.00 0.00 -0.22 0.00 0.07 0.00 0.00 0.00 -0.05 13 1 0.00 0.00 0.18 0.00 -0.13 0.00 0.00 0.00 -0.15 14 6 0.00 0.00 -0.21 -0.09 0.14 0.00 0.00 0.00 0.10 15 6 0.00 0.00 -0.20 -0.21 0.11 0.00 0.00 0.00 0.18 16 6 0.00 0.00 -0.02 -0.24 0.00 0.00 0.00 0.00 -0.03 17 6 0.00 0.00 0.17 -0.18 -0.05 0.00 0.00 0.00 -0.17 18 6 0.00 0.00 0.10 -0.08 -0.01 0.00 0.00 0.00 0.06 19 6 0.00 0.00 -0.12 -0.06 0.11 0.00 0.00 0.00 0.16 20 1 0.00 0.00 -0.31 -0.30 0.18 0.00 0.00 0.00 0.21 21 1 0.00 0.00 -0.01 -0.31 -0.03 0.00 0.00 0.00 -0.15 22 1 0.00 0.00 0.33 -0.19 -0.12 0.00 0.00 0.00 -0.43 23 1 0.00 0.00 0.22 0.00 -0.07 0.00 0.00 0.00 0.05 24 1 0.00 0.00 -0.18 0.00 0.13 0.00 0.00 0.00 0.15 7 8 9 A A A Frequencies -- 306.6534 308.8757 419.4193 Red. masses -- 4.9350 4.9608 3.0255 Frc consts -- 0.2734 0.2788 0.3136 IR Inten -- 0.0000 0.7600 0.0212 Raman Activ -- 0.9777 0.0000 0.0000 Depolar (P) -- 0.6817 0.4296 0.3206 Depolar (U) -- 0.8107 0.6010 0.4855 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.04 0.00 0.00 0.00 0.26 0.00 0.00 0.01 2 7 0.03 -0.04 0.00 0.00 0.00 0.26 0.00 0.00 0.01 3 6 0.06 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.04 0.17 0.00 0.00 0.00 -0.19 0.00 0.00 0.14 5 6 0.02 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.16 6 6 0.13 -0.07 0.00 0.00 0.00 0.18 0.00 0.00 0.02 7 6 0.20 -0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.14 8 6 0.20 0.10 0.00 0.00 0.00 -0.17 0.00 0.00 -0.16 9 1 -0.02 0.21 0.00 0.00 0.00 -0.30 0.00 0.00 0.31 10 1 -0.10 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.32 11 1 0.12 -0.16 0.00 0.00 0.00 0.42 0.00 0.00 0.06 12 1 0.27 -0.09 0.00 0.00 0.00 -0.11 0.00 0.00 0.30 13 1 0.35 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.34 14 6 -0.06 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 6 -0.04 -0.17 0.00 0.00 0.00 -0.19 0.00 0.00 0.14 16 6 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.16 17 6 -0.13 0.07 0.00 0.00 0.00 0.18 0.00 0.00 0.02 18 6 -0.20 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.14 19 6 -0.20 -0.10 0.00 0.00 0.00 -0.17 0.00 0.00 -0.16 20 1 0.02 -0.21 0.00 0.00 0.00 -0.30 0.00 0.00 0.31 21 1 0.10 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.32 22 1 -0.12 0.16 0.00 0.00 0.00 0.42 0.00 0.00 0.06 23 1 -0.27 0.09 0.00 0.00 0.00 -0.11 0.00 0.00 0.30 24 1 -0.35 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.34 10 11 12 A A A Frequencies -- 422.6660 492.1267 530.3494 Red. masses -- 3.0584 3.2111 6.9203 Frc consts -- 0.3219 0.4582 1.1468 IR Inten -- 0.0000 0.0000 25.3559 Raman Activ -- 0.0882 0.7561 0.0000 Depolar (P) -- 0.7500 0.7500 0.7497 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.06 0.36 0.00 2 7 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 0.36 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.23 -0.09 -0.12 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 -0.02 0.02 -0.13 0.00 5 6 0.00 0.00 0.16 0.00 0.00 -0.09 0.09 0.04 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.15 0.10 0.05 0.00 7 6 0.00 0.00 -0.14 0.00 0.00 -0.11 -0.03 -0.03 0.00 8 6 0.00 0.00 0.16 0.00 0.00 -0.01 -0.04 -0.21 0.00 9 1 0.00 0.00 -0.32 0.00 0.00 -0.27 0.18 -0.26 0.00 10 1 0.00 0.00 0.31 0.00 0.00 -0.34 0.15 0.06 0.00 11 1 0.00 0.00 -0.05 0.00 0.00 0.22 0.11 0.09 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 -0.34 -0.18 0.09 0.00 13 1 0.00 0.00 0.34 0.00 0.00 -0.22 -0.10 -0.24 0.00 14 6 0.00 0.00 0.01 0.00 0.00 -0.23 -0.09 -0.12 0.00 15 6 0.00 0.00 0.14 0.00 0.00 0.02 0.02 -0.13 0.00 16 6 0.00 0.00 -0.16 0.00 0.00 0.09 0.09 0.04 0.00 17 6 0.00 0.00 0.02 0.00 0.00 -0.15 0.10 0.05 0.00 18 6 0.00 0.00 0.14 0.00 0.00 0.11 -0.03 -0.03 0.00 19 6 0.00 0.00 -0.16 0.00 0.00 0.01 -0.04 -0.21 0.00 20 1 0.00 0.00 0.32 0.00 0.00 0.27 0.18 -0.26 0.00 21 1 0.00 0.00 -0.31 0.00 0.00 0.34 0.15 0.06 0.00 22 1 0.00 0.00 0.05 0.00 0.00 -0.22 0.11 0.09 0.00 23 1 0.00 0.00 0.30 0.00 0.00 0.34 -0.18 0.09 0.00 24 1 0.00 0.00 -0.34 0.00 0.00 0.22 -0.10 -0.24 0.00 13 14 15 A A A Frequencies -- 546.4091 560.7195 626.7269 Red. masses -- 7.8282 3.3570 6.4599 Frc consts -- 1.3770 0.6219 1.4950 IR Inten -- 6.6247 7.0559 0.0000 Raman Activ -- 0.0000 0.0000 21.7446 Depolar (P) -- 0.7487 0.3227 0.6522 Depolar (U) -- 0.8563 0.4880 0.7895 Atom AN X Y Z X Y Z X Y Z 1 7 0.30 0.11 0.00 0.00 0.00 -0.13 0.02 -0.01 0.00 2 7 0.30 0.11 0.00 0.00 0.00 -0.13 -0.02 0.01 0.00 3 6 0.19 -0.08 0.00 0.00 0.00 0.20 0.00 -0.10 0.00 4 6 -0.06 -0.19 0.00 0.00 0.00 0.04 -0.19 -0.12 0.00 5 6 -0.08 -0.09 0.00 0.00 0.00 -0.10 -0.16 0.19 0.00 6 6 -0.25 0.07 0.00 0.00 0.00 0.15 0.01 0.10 0.00 7 6 -0.07 0.13 0.00 0.00 0.00 -0.12 0.21 0.15 0.00 8 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.15 -0.16 0.00 9 1 -0.17 -0.10 0.00 0.00 0.00 -0.20 -0.11 -0.18 0.00 10 1 0.12 -0.01 0.00 0.00 0.00 -0.38 -0.05 0.24 0.00 11 1 -0.25 0.07 0.00 0.00 0.00 0.17 -0.04 -0.20 0.00 12 1 0.01 0.07 0.00 0.00 0.00 -0.40 0.13 0.21 0.00 13 1 -0.28 -0.07 0.00 0.00 0.00 -0.15 0.04 -0.20 0.00 14 6 0.19 -0.08 0.00 0.00 0.00 0.20 0.00 0.10 0.00 15 6 -0.06 -0.19 0.00 0.00 0.00 0.04 0.19 0.12 0.00 16 6 -0.08 -0.09 0.00 0.00 0.00 -0.10 0.16 -0.19 0.00 17 6 -0.25 0.07 0.00 0.00 0.00 0.15 -0.01 -0.10 0.00 18 6 -0.07 0.13 0.00 0.00 0.00 -0.12 -0.21 -0.15 0.00 19 6 -0.03 0.05 0.00 0.00 0.00 0.06 -0.15 0.16 0.00 20 1 -0.17 -0.10 0.00 0.00 0.00 -0.20 0.11 0.18 0.00 21 1 0.12 -0.01 0.00 0.00 0.00 -0.38 0.05 -0.24 0.00 22 1 -0.25 0.07 0.00 0.00 0.00 0.17 0.04 0.20 0.00 23 1 0.01 0.07 0.00 0.00 0.00 -0.40 -0.13 -0.21 0.00 24 1 -0.28 -0.07 0.00 0.00 0.00 -0.15 -0.04 0.20 0.00 16 17 18 A A A Frequencies -- 632.5903 684.0601 699.1720 Red. masses -- 6.5652 6.5727 2.2285 Frc consts -- 1.5479 1.8121 0.6419 IR Inten -- 0.5554 0.0000 0.0000 Raman Activ -- 0.0000 6.3249 4.2407 Depolar (P) -- 0.7500 0.6988 0.7500 Depolar (U) -- 0.8571 0.8227 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.09 0.00 0.12 -0.08 0.00 0.00 0.00 0.01 2 7 0.02 0.09 0.00 -0.12 0.08 0.00 0.00 0.00 -0.01 3 6 0.02 0.08 0.00 0.22 -0.01 0.00 0.00 0.00 0.10 4 6 0.19 0.08 0.00 0.03 -0.12 0.00 0.00 0.00 -0.07 5 6 0.17 -0.21 0.00 0.00 -0.18 0.00 0.00 0.00 0.12 6 6 -0.03 -0.09 0.00 -0.22 0.02 0.00 0.00 0.00 -0.08 7 6 -0.22 -0.13 0.00 0.07 0.17 0.00 0.00 0.00 0.12 8 6 -0.15 0.15 0.00 0.09 0.21 0.00 0.00 0.00 -0.08 9 1 0.10 0.15 0.00 -0.18 0.05 0.00 0.00 0.00 -0.36 10 1 0.09 -0.24 0.00 0.20 -0.10 0.00 0.00 0.00 -0.06 11 1 0.02 0.23 0.00 -0.22 0.01 0.00 0.00 0.00 -0.41 12 1 -0.13 -0.20 0.00 0.30 -0.01 0.00 0.00 0.00 -0.06 13 1 -0.08 0.18 0.00 -0.08 0.14 0.00 0.00 0.00 -0.38 14 6 0.02 0.08 0.00 -0.22 0.01 0.00 0.00 0.00 -0.10 15 6 0.19 0.08 0.00 -0.03 0.12 0.00 0.00 0.00 0.07 16 6 0.17 -0.21 0.00 0.00 0.18 0.00 0.00 0.00 -0.12 17 6 -0.03 -0.09 0.00 0.22 -0.02 0.00 0.00 0.00 0.08 18 6 -0.22 -0.13 0.00 -0.07 -0.17 0.00 0.00 0.00 -0.12 19 6 -0.15 0.15 0.00 -0.09 -0.21 0.00 0.00 0.00 0.08 20 1 0.10 0.15 0.00 0.18 -0.05 0.00 0.00 0.00 0.36 21 1 0.09 -0.24 0.00 -0.20 0.10 0.00 0.00 0.00 0.06 22 1 0.02 0.23 0.00 0.22 -0.01 0.00 0.00 0.00 0.41 23 1 -0.13 -0.20 0.00 -0.30 0.01 0.00 0.00 0.00 0.06 24 1 -0.08 0.18 0.00 0.08 -0.14 0.00 0.00 0.00 0.38 19 20 21 A A A Frequencies -- 706.0779 781.5237 800.4737 Red. masses -- 1.7953 1.5592 1.8834 Frc consts -- 0.5273 0.5611 0.7110 IR Inten -- 55.6166 0.0000 56.7686 Raman Activ -- 0.0000 0.7541 0.0000 Depolar (P) -- 0.3643 0.7500 0.2649 Depolar (U) -- 0.5340 0.8571 0.4188 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 2 7 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.04 3 6 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 0.15 4 6 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.05 5 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.09 7 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 8 6 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.05 9 1 0.00 0.00 -0.35 0.00 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.00 -0.14 0.00 0.00 0.38 0.00 0.00 0.37 11 1 0.00 0.00 -0.41 0.00 0.00 0.39 0.00 0.00 0.41 12 1 0.00 0.00 -0.14 0.00 0.00 0.40 0.00 0.00 0.39 13 1 0.00 0.00 -0.37 0.00 0.00 0.09 0.00 0.00 0.01 14 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.15 15 6 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.05 16 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.09 18 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.05 20 1 0.00 0.00 -0.35 0.00 0.00 -0.07 0.00 0.00 0.00 21 1 0.00 0.00 -0.14 0.00 0.00 -0.38 0.00 0.00 0.37 22 1 0.00 0.00 -0.41 0.00 0.00 -0.39 0.00 0.00 0.41 23 1 0.00 0.00 -0.14 0.00 0.00 -0.40 0.00 0.00 0.39 24 1 0.00 0.00 -0.37 0.00 0.00 -0.09 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 839.6719 864.3407 865.0997 Red. masses -- 6.0772 1.2470 1.2473 Frc consts -- 2.5245 0.5489 0.5500 IR Inten -- 0.6138 0.0036 0.0000 Raman Activ -- 0.0000 0.0000 11.8346 Depolar (P) -- 0.7479 0.7275 0.7500 Depolar (U) -- 0.8558 0.8423 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.25 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.25 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.15 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 5 6 -0.09 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 6 6 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.15 -0.17 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 8 6 -0.09 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 9 1 0.01 0.12 0.00 0.00 0.00 -0.32 0.00 0.00 0.32 10 1 -0.32 0.11 0.00 0.00 0.00 -0.38 0.00 0.00 0.38 11 1 0.11 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 12 1 -0.34 -0.03 0.00 0.00 0.00 0.36 0.00 0.00 -0.36 13 1 -0.06 -0.12 0.00 0.00 0.00 0.34 0.00 0.00 -0.34 14 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.15 0.00 0.00 0.00 0.05 0.00 0.00 0.05 16 6 -0.09 0.20 0.00 0.00 0.00 0.06 0.00 0.00 0.06 17 6 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.15 -0.17 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 19 6 -0.09 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 20 1 0.01 0.12 0.00 0.00 0.00 -0.32 0.00 0.00 -0.32 21 1 -0.32 0.11 0.00 0.00 0.00 -0.38 0.00 0.00 -0.38 22 1 0.11 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 23 1 -0.34 -0.03 0.00 0.00 0.00 0.36 0.00 0.00 0.36 24 1 -0.06 -0.12 0.00 0.00 0.00 0.34 0.00 0.00 0.34 25 26 27 A A A Frequencies -- 939.9789 948.6113 953.2642 Red. masses -- 6.7864 1.3937 1.4461 Frc consts -- 3.5328 0.7389 0.7743 IR Inten -- 0.0000 0.0000 7.8176 Raman Activ -- 10.7205 3.2166 0.0000 Depolar (P) -- 0.7035 0.7500 0.5886 Depolar (U) -- 0.8260 0.8571 0.7410 Atom AN X Y Z X Y Z X Y Z 1 7 0.28 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 2 7 -0.28 0.23 0.00 0.00 0.00 0.01 0.00 0.00 0.02 3 6 0.13 -0.06 0.00 0.00 0.00 0.05 0.00 0.00 -0.06 4 6 0.00 0.16 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 5 6 -0.09 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 6 6 0.06 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 -0.08 7 6 -0.09 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.08 9 1 -0.15 0.29 0.00 0.00 0.00 0.30 0.00 0.00 -0.28 10 1 -0.32 0.08 0.00 0.00 0.00 0.13 0.00 0.00 -0.15 11 1 0.04 -0.11 0.00 0.00 0.00 -0.46 0.00 0.00 0.45 12 1 -0.14 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.11 -0.04 0.00 0.00 0.00 0.41 0.00 0.00 -0.41 14 6 -0.13 0.06 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 15 6 0.00 -0.16 0.00 0.00 0.00 0.05 0.00 0.00 0.05 16 6 0.09 -0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.02 17 6 -0.06 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 -0.08 18 6 0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.08 20 1 0.15 -0.29 0.00 0.00 0.00 -0.30 0.00 0.00 -0.28 21 1 0.32 -0.08 0.00 0.00 0.00 -0.13 0.00 0.00 -0.15 22 1 -0.04 0.11 0.00 0.00 0.00 0.46 0.00 0.00 0.45 23 1 0.14 0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 24 1 0.11 0.04 0.00 0.00 0.00 -0.41 0.00 0.00 -0.41 28 29 30 A A A Frequencies -- 984.6884 984.8346 1006.1631 Red. masses -- 1.3368 1.3363 1.2706 Frc consts -- 0.7637 0.7636 0.7579 IR Inten -- 0.0237 0.0000 0.0000 Raman Activ -- 0.0000 0.2639 4.0735 Depolar (P) -- 0.7393 0.7500 0.7500 Depolar (U) -- 0.8501 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.06 5 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.07 6 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.05 7 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.04 8 6 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 9 1 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 0.00 0.36 10 1 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.41 11 1 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.30 12 1 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 -0.26 13 1 0.00 0.00 -0.35 0.00 0.00 0.36 0.00 0.00 0.18 14 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 15 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.06 16 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.07 17 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.05 18 6 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.04 19 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.02 20 1 0.00 0.00 0.34 0.00 0.00 0.34 0.00 0.00 -0.37 21 1 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 0.41 22 1 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.30 23 1 0.00 0.00 0.41 0.00 0.00 0.41 0.00 0.00 0.27 24 1 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 -0.18 31 32 33 A A A Frequencies -- 1006.4052 1017.5949 1018.2680 Red. masses -- 1.2752 6.0692 6.1164 Frc consts -- 0.7610 3.7028 3.7366 IR Inten -- 1.0251 3.3750 0.0000 Raman Activ -- 0.0000 0.0000 226.5129 Depolar (P) -- 0.6388 0.2558 0.2004 Depolar (U) -- 0.7796 0.4073 0.3339 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 2 7 0.00 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.06 -0.15 -0.24 0.00 0.15 0.23 0.00 5 6 0.00 0.00 -0.07 -0.02 0.05 0.00 0.02 -0.05 0.00 6 6 0.00 0.00 0.05 0.25 -0.03 0.00 -0.26 0.03 0.00 7 6 0.00 0.00 -0.04 -0.02 -0.05 0.00 0.02 0.04 0.00 8 6 0.00 0.00 0.02 -0.10 0.27 0.00 0.10 -0.27 0.00 9 1 0.00 0.00 -0.37 -0.09 -0.30 0.00 0.10 0.29 0.00 10 1 0.00 0.00 0.41 0.01 0.06 0.00 -0.01 -0.05 0.00 11 1 0.00 0.00 -0.29 0.26 -0.04 0.00 -0.26 0.04 0.00 12 1 0.00 0.00 0.26 0.02 -0.07 0.00 -0.02 0.06 0.00 13 1 0.00 0.00 -0.18 -0.03 0.31 0.00 0.03 -0.31 0.00 14 6 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.06 -0.15 -0.24 0.00 -0.15 -0.23 0.00 16 6 0.00 0.00 -0.07 -0.02 0.05 0.00 -0.02 0.05 0.00 17 6 0.00 0.00 0.05 0.25 -0.03 0.00 0.26 -0.03 0.00 18 6 0.00 0.00 -0.04 -0.02 -0.05 0.00 -0.02 -0.04 0.00 19 6 0.00 0.00 0.02 -0.10 0.27 0.00 -0.10 0.27 0.00 20 1 0.00 0.00 -0.37 -0.09 -0.30 0.00 -0.10 -0.29 0.00 21 1 0.00 0.00 0.41 0.01 0.06 0.00 0.01 0.05 0.00 22 1 0.00 0.00 -0.29 0.26 -0.04 0.00 0.26 -0.04 0.00 23 1 0.00 0.00 0.26 0.02 -0.07 0.00 0.02 -0.06 0.00 24 1 0.00 0.00 -0.18 -0.03 0.31 0.00 -0.03 0.31 0.00 34 35 36 A A A Frequencies -- 1047.9365 1047.9933 1104.3057 Red. masses -- 2.1148 2.0364 1.4950 Frc consts -- 1.3683 1.3177 1.0742 IR Inten -- 0.0000 9.7694 0.0000 Raman Activ -- 25.7774 0.0000 20.7420 Depolar (P) -- 0.1192 0.1203 0.2218 Depolar (U) -- 0.2130 0.2148 0.3630 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 7 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 4 6 0.04 -0.05 0.00 0.04 -0.04 0.00 -0.07 -0.02 0.00 5 6 0.00 0.13 0.00 0.00 0.12 0.00 0.03 -0.03 0.00 6 6 -0.11 0.01 0.00 -0.11 0.01 0.00 0.01 0.06 0.00 7 6 -0.03 -0.12 0.00 -0.03 -0.11 0.00 -0.06 -0.04 0.00 8 6 0.04 0.03 0.00 0.04 0.03 0.00 0.06 -0.04 0.00 9 1 0.26 -0.22 0.00 0.27 -0.23 0.00 -0.35 0.20 0.00 10 1 0.23 0.23 0.00 0.23 0.22 0.00 0.18 0.03 0.00 11 1 -0.12 0.00 0.00 -0.12 0.00 0.00 0.05 0.34 0.00 12 1 0.16 -0.28 0.00 0.17 -0.27 0.00 -0.21 0.07 0.00 13 1 0.29 0.14 0.00 0.30 0.14 0.00 0.34 0.07 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 15 6 -0.04 0.05 0.00 0.04 -0.04 0.00 0.07 0.02 0.00 16 6 0.00 -0.13 0.00 0.00 0.12 0.00 -0.03 0.03 0.00 17 6 0.11 -0.01 0.00 -0.11 0.01 0.00 -0.01 -0.06 0.00 18 6 0.03 0.12 0.00 -0.03 -0.11 0.00 0.06 0.04 0.00 19 6 -0.04 -0.03 0.00 0.04 0.03 0.00 -0.06 0.04 0.00 20 1 -0.26 0.22 0.00 0.27 -0.23 0.00 0.35 -0.20 0.00 21 1 -0.23 -0.23 0.00 0.23 0.22 0.00 -0.18 -0.03 0.00 22 1 0.12 0.00 0.00 -0.12 0.00 0.00 -0.05 -0.34 0.00 23 1 -0.16 0.28 0.00 0.17 -0.27 0.00 0.21 -0.07 0.00 24 1 -0.29 -0.14 0.00 0.30 0.14 0.00 -0.34 -0.07 0.00 37 38 39 A A A Frequencies -- 1108.0478 1171.3429 1184.2357 Red. masses -- 1.4625 1.9545 1.2360 Frc consts -- 1.0579 1.5800 1.0213 IR Inten -- 10.9344 0.0000 34.8520 Raman Activ -- 0.0000 2227.6922 0.0000 Depolar (P) -- 0.3404 0.2995 0.4117 Depolar (U) -- 0.5079 0.4609 0.5832 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 -0.09 0.05 0.00 -0.03 0.01 0.00 2 7 0.00 0.01 0.00 0.09 -0.05 0.00 -0.03 0.01 0.00 3 6 -0.01 -0.03 0.00 0.15 -0.01 0.00 0.06 -0.02 0.00 4 6 0.07 0.02 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 5 6 -0.03 0.04 0.00 0.00 0.05 0.00 0.03 0.04 0.00 6 6 -0.01 -0.06 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 7 6 0.05 0.03 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 8 6 -0.06 0.04 0.00 -0.03 -0.02 0.00 -0.02 0.00 0.00 9 1 0.31 -0.17 0.00 -0.25 0.20 0.00 -0.33 0.27 0.00 10 1 -0.19 -0.02 0.00 0.16 0.12 0.00 0.33 0.17 0.00 11 1 -0.05 -0.34 0.00 0.00 -0.03 0.00 -0.02 -0.12 0.00 12 1 0.19 -0.07 0.00 0.14 -0.17 0.00 0.16 -0.15 0.00 13 1 -0.38 -0.09 0.00 -0.47 -0.21 0.00 -0.30 -0.12 0.00 14 6 -0.01 -0.03 0.00 -0.15 0.01 0.00 0.06 -0.02 0.00 15 6 0.07 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 16 6 -0.03 0.04 0.00 0.00 -0.05 0.00 0.03 0.04 0.00 17 6 -0.01 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 6 0.05 0.03 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 19 6 -0.06 0.04 0.00 0.03 0.02 0.00 -0.02 0.00 0.00 20 1 0.31 -0.17 0.00 0.25 -0.20 0.00 -0.33 0.27 0.00 21 1 -0.19 -0.02 0.00 -0.16 -0.12 0.00 0.33 0.17 0.00 22 1 -0.05 -0.34 0.00 0.00 0.03 0.00 -0.02 -0.12 0.00 23 1 0.19 -0.07 0.00 -0.14 0.17 0.00 0.16 -0.15 0.00 24 1 -0.38 -0.09 0.00 0.47 0.21 0.00 -0.30 -0.12 0.00 40 41 42 A A A Frequencies -- 1191.1040 1191.1777 1216.0405 Red. masses -- 1.1091 1.1082 1.7504 Frc consts -- 0.9271 0.9265 1.5250 IR Inten -- 0.1096 0.0000 0.0000 Raman Activ -- 0.0001 46.6977 731.5951 Depolar (P) -- 0.6490 0.6497 0.3484 Depolar (U) -- 0.7871 0.7877 0.5168 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.05 0.00 2 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 5 6 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.06 0.01 0.00 6 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 7 6 0.03 -0.03 0.00 0.02 -0.02 0.00 -0.05 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 9 1 0.02 -0.02 0.00 0.08 -0.07 0.00 0.24 -0.18 0.00 10 1 -0.21 -0.09 0.00 -0.29 -0.12 0.00 -0.42 -0.13 0.00 11 1 0.07 0.48 0.00 0.07 0.50 0.00 0.00 0.00 0.00 12 1 0.32 -0.26 0.00 0.27 -0.22 0.00 -0.34 0.22 0.00 13 1 -0.18 -0.08 0.00 -0.10 -0.05 0.00 0.12 0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 16 6 -0.02 -0.01 0.00 0.03 0.02 0.00 0.06 -0.01 0.00 17 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 18 6 0.03 -0.03 0.00 -0.02 0.02 0.00 0.05 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 20 1 0.02 -0.02 0.00 -0.08 0.07 0.00 -0.24 0.18 0.00 21 1 -0.21 -0.09 0.00 0.29 0.12 0.00 0.42 0.13 0.00 22 1 0.07 0.48 0.00 -0.07 -0.50 0.00 0.00 0.00 0.00 23 1 0.32 -0.26 0.00 -0.27 0.22 0.00 0.34 -0.22 0.00 24 1 -0.18 -0.08 0.00 0.10 0.05 0.00 -0.12 -0.03 0.00 43 44 45 A A A Frequencies -- 1262.7700 1342.8248 1350.1459 Red. masses -- 3.6356 1.5205 1.4262 Frc consts -- 3.4157 1.6154 1.5318 IR Inten -- 22.9507 2.4086 0.0000 Raman Activ -- 0.0000 0.0000 263.5910 Depolar (P) -- 0.7446 0.4218 0.3325 Depolar (U) -- 0.8536 0.5934 0.4991 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 0.02 0.00 -0.02 -0.02 0.00 -0.05 0.00 0.00 2 7 -0.15 0.02 0.00 -0.02 -0.02 0.00 0.05 0.00 0.00 3 6 0.25 -0.08 0.00 0.04 0.12 0.00 0.00 -0.10 0.00 4 6 0.05 -0.02 0.00 -0.02 -0.01 0.00 0.04 -0.01 0.00 5 6 -0.05 0.07 0.00 -0.04 -0.03 0.00 0.02 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 6 -0.08 -0.02 0.00 0.02 -0.05 0.00 -0.01 0.03 0.00 8 6 0.07 0.03 0.00 0.03 -0.01 0.00 -0.05 0.00 0.00 9 1 -0.01 0.04 0.00 0.25 -0.22 0.00 -0.26 0.23 0.00 10 1 -0.52 -0.12 0.00 0.26 0.09 0.00 -0.29 -0.10 0.00 11 1 0.00 0.06 0.00 0.02 0.14 0.00 -0.03 -0.18 0.00 12 1 -0.28 0.13 0.00 -0.27 0.18 0.00 0.24 -0.16 0.00 13 1 0.00 -0.01 0.00 -0.36 -0.18 0.00 0.34 0.17 0.00 14 6 0.25 -0.08 0.00 0.04 0.12 0.00 0.00 0.10 0.00 15 6 0.05 -0.02 0.00 -0.02 -0.01 0.00 -0.04 0.01 0.00 16 6 -0.05 0.07 0.00 -0.04 -0.03 0.00 -0.02 -0.03 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.08 -0.02 0.00 0.02 -0.05 0.00 0.01 -0.03 0.00 19 6 0.07 0.03 0.00 0.03 -0.01 0.00 0.05 0.00 0.00 20 1 -0.01 0.04 0.00 0.25 -0.22 0.00 0.26 -0.23 0.00 21 1 -0.52 -0.12 0.00 0.26 0.09 0.00 0.29 0.10 0.00 22 1 0.00 0.06 0.00 0.02 0.14 0.00 0.03 0.18 0.00 23 1 -0.28 0.13 0.00 -0.27 0.18 0.00 -0.24 0.16 0.00 24 1 0.00 -0.01 0.00 -0.36 -0.18 0.00 -0.34 -0.17 0.00 46 47 48 A A A Frequencies -- 1368.0735 1370.3184 1491.7629 Red. masses -- 5.0489 7.2176 2.6508 Frc consts -- 5.5675 7.9852 3.4755 IR Inten -- 8.0428 0.0000 0.0000 Raman Activ -- 0.0000 76.2447 1830.8733 Depolar (P) -- 0.5522 0.5252 0.3452 Depolar (U) -- 0.7115 0.6887 0.5132 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 0.05 -0.03 0.00 -0.11 -0.09 0.00 2 7 -0.02 0.00 0.00 -0.05 0.03 0.00 0.11 0.09 0.00 3 6 0.04 0.13 0.00 0.02 0.20 0.00 0.03 -0.10 0.00 4 6 0.18 -0.12 0.00 0.19 -0.13 0.00 0.03 0.06 0.00 5 6 -0.15 -0.04 0.00 -0.19 -0.07 0.00 -0.10 -0.01 0.00 6 6 0.02 0.19 0.00 0.03 0.23 0.00 0.00 -0.08 0.00 7 6 0.11 -0.10 0.00 0.16 -0.13 0.00 0.10 0.00 0.00 8 6 -0.17 -0.07 0.00 -0.20 -0.08 0.00 -0.09 0.03 0.00 9 1 -0.25 0.24 0.00 -0.16 0.17 0.00 0.10 0.02 0.00 10 1 -0.08 -0.01 0.00 0.09 0.04 0.00 0.31 0.17 0.00 11 1 -0.06 -0.35 0.00 -0.05 -0.32 0.00 0.07 0.42 0.00 12 1 -0.02 0.00 0.00 -0.10 0.07 0.00 -0.12 0.20 0.00 13 1 0.23 0.11 0.00 0.16 0.08 0.00 0.19 0.16 0.00 14 6 0.04 0.13 0.00 -0.02 -0.20 0.00 -0.03 0.10 0.00 15 6 0.18 -0.12 0.00 -0.19 0.13 0.00 -0.03 -0.06 0.00 16 6 -0.15 -0.04 0.00 0.19 0.07 0.00 0.10 0.01 0.00 17 6 0.02 0.19 0.00 -0.03 -0.23 0.00 0.00 0.08 0.00 18 6 0.11 -0.10 0.00 -0.16 0.13 0.00 -0.10 0.00 0.00 19 6 -0.17 -0.07 0.00 0.20 0.08 0.00 0.09 -0.03 0.00 20 1 -0.25 0.24 0.00 0.16 -0.17 0.00 -0.10 -0.02 0.00 21 1 -0.08 -0.01 0.00 -0.09 -0.04 0.00 -0.31 -0.17 0.00 22 1 -0.06 -0.35 0.00 0.05 0.32 0.00 -0.07 -0.42 0.00 23 1 -0.02 0.00 0.00 0.10 -0.07 0.00 0.12 -0.20 0.00 24 1 0.23 0.11 0.00 -0.16 -0.08 0.00 -0.19 -0.16 0.00 49 50 51 A A A Frequencies -- 1499.7779 1521.1365 1533.8306 Red. masses -- 2.2801 2.2328 2.2467 Frc consts -- 3.0218 3.0439 3.1142 IR Inten -- 11.6503 0.0000 10.0226 Raman Activ -- 0.0000 1042.4600 0.0000 Depolar (P) -- 0.3491 0.3381 0.4004 Depolar (U) -- 0.5176 0.5053 0.5718 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 0.00 -0.04 -0.06 0.00 0.03 0.00 0.00 2 7 0.00 -0.02 0.00 0.04 0.06 0.00 0.03 0.00 0.00 3 6 0.01 0.11 0.00 0.09 0.04 0.00 -0.11 0.02 0.00 4 6 -0.07 -0.04 0.00 -0.09 0.07 0.00 0.05 -0.08 0.00 5 6 0.10 -0.02 0.00 -0.02 -0.08 0.00 0.09 0.07 0.00 6 6 0.01 0.09 0.00 0.06 0.05 0.00 -0.07 -0.01 0.00 7 6 -0.11 0.01 0.00 -0.08 0.06 0.00 0.06 -0.07 0.00 8 6 0.07 -0.05 0.00 -0.04 -0.07 0.00 0.06 0.06 0.00 9 1 0.02 -0.12 0.00 0.30 -0.25 0.00 -0.29 0.18 0.00 10 1 -0.25 -0.17 0.00 0.21 0.00 0.00 -0.34 -0.09 0.00 11 1 -0.06 -0.46 0.00 0.04 -0.22 0.00 -0.08 0.05 0.00 12 1 0.19 -0.24 0.00 0.30 -0.23 0.00 -0.28 0.18 0.00 13 1 -0.10 -0.14 0.00 0.23 0.03 0.00 -0.28 -0.08 0.00 14 6 0.01 0.11 0.00 -0.09 -0.04 0.00 -0.11 0.02 0.00 15 6 -0.07 -0.04 0.00 0.09 -0.07 0.00 0.05 -0.08 0.00 16 6 0.10 -0.02 0.00 0.02 0.08 0.00 0.09 0.07 0.00 17 6 0.01 0.09 0.00 -0.06 -0.05 0.00 -0.07 -0.01 0.00 18 6 -0.11 0.01 0.00 0.08 -0.06 0.00 0.06 -0.07 0.00 19 6 0.07 -0.05 0.00 0.04 0.07 0.00 0.06 0.06 0.00 20 1 0.02 -0.12 0.00 -0.30 0.25 0.00 -0.29 0.18 0.00 21 1 -0.25 -0.17 0.00 -0.21 0.00 0.00 -0.34 -0.09 0.00 22 1 -0.06 -0.46 0.00 -0.04 0.22 0.00 -0.08 0.05 0.00 23 1 0.19 -0.24 0.00 -0.30 0.23 0.00 -0.28 0.18 0.00 24 1 -0.10 -0.14 0.00 -0.23 -0.03 0.00 -0.28 -0.08 0.00 52 53 54 A A A Frequencies -- 1560.5444 1638.7856 1644.4916 Red. masses -- 5.2932 5.5896 6.1701 Frc consts -- 7.5949 8.8446 9.8312 IR Inten -- 0.0000 4.7928 0.0000 Raman Activ -- 2512.0567 0.0000 6.9467 Depolar (P) -- 0.3458 0.7344 0.1565 Depolar (U) -- 0.5139 0.8469 0.2707 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 0.28 0.00 0.00 0.02 0.00 0.01 0.09 0.00 2 7 -0.18 -0.28 0.00 0.00 0.02 0.00 -0.01 -0.09 0.00 3 6 0.03 -0.07 0.00 -0.01 -0.21 0.00 -0.02 -0.25 0.00 4 6 0.07 0.04 0.00 -0.11 0.15 0.00 -0.07 0.15 0.00 5 6 -0.15 -0.02 0.00 0.02 -0.11 0.00 -0.03 -0.13 0.00 6 6 0.06 -0.08 0.00 -0.01 0.25 0.00 0.01 0.25 0.00 7 6 -0.05 0.09 0.00 0.09 -0.18 0.00 0.06 -0.17 0.00 8 6 -0.05 -0.03 0.00 0.03 0.12 0.00 0.07 0.14 0.00 9 1 0.04 0.09 0.00 0.21 -0.10 0.00 0.18 -0.04 0.00 10 1 0.36 0.19 0.00 0.06 -0.12 0.00 0.12 -0.08 0.00 11 1 0.12 0.20 0.00 -0.10 -0.34 0.00 -0.08 -0.34 0.00 12 1 0.20 -0.09 0.00 -0.25 0.07 0.00 -0.23 0.04 0.00 13 1 0.21 0.08 0.00 -0.16 0.05 0.00 -0.19 0.04 0.00 14 6 -0.03 0.07 0.00 -0.01 -0.21 0.00 0.02 0.25 0.00 15 6 -0.07 -0.04 0.00 -0.11 0.15 0.00 0.07 -0.15 0.00 16 6 0.15 0.02 0.00 0.02 -0.11 0.00 0.03 0.13 0.00 17 6 -0.06 0.08 0.00 -0.01 0.25 0.00 -0.01 -0.25 0.00 18 6 0.05 -0.09 0.00 0.09 -0.18 0.00 -0.06 0.17 0.00 19 6 0.05 0.03 0.00 0.03 0.12 0.00 -0.07 -0.14 0.00 20 1 -0.04 -0.09 0.00 0.21 -0.10 0.00 -0.18 0.04 0.00 21 1 -0.36 -0.19 0.00 0.06 -0.12 0.00 -0.12 0.08 0.00 22 1 -0.12 -0.20 0.00 -0.10 -0.34 0.00 0.08 0.34 0.00 23 1 -0.20 0.09 0.00 -0.25 0.07 0.00 0.23 -0.04 0.00 24 1 -0.21 -0.08 0.00 -0.16 0.05 0.00 0.19 -0.04 0.00 55 56 57 A A A Frequencies -- 1656.3283 1659.6685 3184.8088 Red. masses -- 5.6983 6.0097 1.0855 Frc consts -- 9.2106 9.7532 6.4873 IR Inten -- 3.5355 0.0000 2.7360 Raman Activ -- 0.0000 590.8864 0.0050 Depolar (P) -- 0.5384 0.4213 0.6126 Depolar (U) -- 0.6999 0.5929 0.7597 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.00 -0.10 -0.10 0.00 0.00 0.00 0.00 2 7 -0.01 -0.01 0.00 0.10 0.10 0.00 0.00 0.00 0.00 3 6 0.14 0.06 0.00 -0.12 -0.03 0.00 0.00 0.00 0.00 4 6 -0.18 0.03 0.00 0.18 -0.05 0.00 0.00 0.00 0.00 5 6 0.22 0.06 0.00 -0.22 -0.04 0.00 0.01 -0.03 0.00 6 6 -0.10 -0.06 0.00 0.10 0.03 0.00 -0.04 0.01 0.00 7 6 0.17 -0.03 0.00 -0.18 0.05 0.00 0.02 0.02 0.00 8 6 -0.23 -0.07 0.00 0.23 0.05 0.00 0.00 -0.01 0.00 9 1 0.10 -0.20 0.00 -0.12 0.20 0.00 -0.04 -0.06 0.00 10 1 -0.25 -0.13 0.00 0.23 0.14 0.00 -0.17 0.41 0.00 11 1 -0.09 0.11 0.00 0.10 -0.07 0.00 0.45 -0.07 0.00 12 1 -0.09 0.19 0.00 0.12 -0.19 0.00 -0.18 -0.23 0.00 13 1 0.27 0.15 0.00 -0.24 -0.16 0.00 -0.04 0.09 0.00 14 6 0.14 0.06 0.00 0.12 0.03 0.00 0.00 0.00 0.00 15 6 -0.18 0.03 0.00 -0.18 0.05 0.00 0.00 0.00 0.00 16 6 0.22 0.06 0.00 0.22 0.04 0.00 0.01 -0.03 0.00 17 6 -0.10 -0.06 0.00 -0.10 -0.03 0.00 -0.04 0.01 0.00 18 6 0.17 -0.03 0.00 0.18 -0.05 0.00 0.02 0.02 0.00 19 6 -0.23 -0.07 0.00 -0.23 -0.05 0.00 0.00 -0.01 0.00 20 1 0.10 -0.20 0.00 0.12 -0.20 0.00 -0.04 -0.06 0.00 21 1 -0.25 -0.13 0.00 -0.23 -0.14 0.00 -0.16 0.40 0.00 22 1 -0.09 0.11 0.00 -0.10 0.07 0.00 0.44 -0.06 0.00 23 1 -0.09 0.19 0.00 -0.12 0.19 0.00 -0.18 -0.23 0.00 24 1 0.27 0.15 0.00 0.24 0.16 0.00 -0.04 0.09 0.00 58 59 60 A A A Frequencies -- 3184.8847 3195.3493 3195.3516 Red. masses -- 1.0855 1.0894 1.0894 Frc consts -- 6.4876 6.5538 6.5538 IR Inten -- 0.0001 7.3621 20.7355 Raman Activ -- 88.1323 224.7949 79.8108 Depolar (P) -- 0.6190 0.7310 0.7310 Depolar (U) -- 0.7647 0.8446 0.8446 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 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 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.01 0.01 0.00 6 6 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 8 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 9 1 0.04 0.06 0.00 -0.06 -0.08 0.00 0.02 0.02 0.00 10 1 0.16 -0.40 0.00 -0.23 0.58 0.00 0.06 -0.15 0.00 11 1 -0.45 0.06 0.00 -0.12 0.01 0.00 0.03 0.00 0.00 12 1 0.18 0.23 0.00 0.41 0.53 0.00 -0.10 -0.13 0.00 13 1 0.04 -0.09 0.00 0.11 -0.25 0.00 -0.03 0.07 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.01 -0.03 0.00 -0.01 0.01 0.00 -0.02 0.05 0.00 17 6 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.02 0.02 0.00 0.01 0.01 0.00 0.04 0.05 0.00 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 20 1 -0.04 -0.06 0.00 0.02 0.02 0.00 0.06 0.08 0.00 21 1 -0.17 0.41 0.00 0.06 -0.15 0.00 0.23 -0.58 0.00 22 1 0.45 -0.07 0.00 0.03 0.00 0.00 0.12 -0.01 0.00 23 1 -0.18 -0.23 0.00 -0.10 -0.13 0.00 -0.41 -0.53 0.00 24 1 -0.04 0.09 0.00 -0.03 0.06 0.00 -0.11 0.25 0.00 61 62 63 A A A Frequencies -- 3206.4081 3206.5433 3216.8644 Red. masses -- 1.0932 1.0932 1.0955 Frc consts -- 6.6222 6.6223 6.6795 IR Inten -- 62.8269 0.0001 37.5789 Raman Activ -- 0.0007 427.0247 0.0004 Depolar (P) -- 0.2823 0.2815 0.1210 Depolar (U) -- 0.4403 0.4394 0.2159 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.04 0.01 0.00 -0.04 0.01 0.00 -0.02 0.00 0.00 7 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 8 6 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 9 1 0.05 0.07 0.00 0.05 0.07 0.00 0.01 0.02 0.00 10 1 0.10 -0.25 0.00 0.10 -0.25 0.00 0.03 -0.08 0.00 11 1 0.49 -0.07 0.00 0.49 -0.07 0.00 0.19 -0.03 0.00 12 1 0.13 0.18 0.00 0.13 0.17 0.00 0.22 0.28 0.00 13 1 0.14 -0.32 0.00 0.14 -0.33 0.00 -0.23 0.52 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 17 6 -0.04 0.01 0.00 0.04 -0.01 0.00 -0.02 0.00 0.00 18 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.02 -0.02 0.00 19 6 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 20 1 0.05 0.07 0.00 -0.05 -0.07 0.00 0.01 0.02 0.00 21 1 0.10 -0.25 0.00 -0.10 0.26 0.00 0.03 -0.08 0.00 22 1 0.49 -0.07 0.00 -0.49 0.07 0.00 0.19 -0.03 0.00 23 1 0.13 0.17 0.00 -0.13 -0.17 0.00 0.22 0.28 0.00 24 1 0.14 -0.32 0.00 -0.14 0.33 0.00 -0.23 0.52 0.00 64 65 66 A A A Frequencies -- 3217.1015 3233.3450 3233.3986 Red. masses -- 1.0956 1.0920 1.0920 Frc consts -- 6.6811 6.7261 6.7265 IR Inten -- 0.0000 0.0002 9.1707 Raman Activ -- 380.1022 103.6787 0.0018 Depolar (P) -- 0.1203 0.1614 0.1611 Depolar (U) -- 0.2147 0.2779 0.2776 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 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 -0.04 -0.05 0.00 -0.04 -0.05 0.00 5 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.02 0.00 0.43 0.54 0.00 0.43 0.54 0.00 10 1 0.03 -0.08 0.00 -0.05 0.12 0.00 -0.05 0.12 0.00 11 1 0.19 -0.03 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 12 1 0.22 0.28 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 13 1 -0.23 0.52 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 0.05 0.00 -0.04 -0.05 0.00 16 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.02 0.00 -0.43 -0.54 0.00 0.43 0.54 0.00 21 1 -0.03 0.08 0.00 0.05 -0.12 0.00 -0.05 0.12 0.00 22 1 -0.19 0.03 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 23 1 -0.22 -0.28 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 24 1 0.23 -0.52 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 182.08440 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 660.652236185.468276846.12050 X 1.00000 -0.00053 -0.00003 Y 0.00053 1.00000 -0.00020 Z 0.00003 0.00020 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13110 0.01400 0.01265 Rotational constants (GHZ): 2.73176 0.29177 0.26362 Zero-point vibrational energy 502100.5 (Joules/Mol) 120.00489 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.14 88.97 120.24 156.13 321.20 (Kelvin) 373.49 441.21 444.40 603.45 608.12 708.06 763.05 786.16 806.75 901.72 910.16 984.21 1005.95 1015.89 1124.44 1151.70 1208.10 1243.59 1244.68 1352.42 1364.84 1371.53 1416.75 1416.96 1447.64 1447.99 1464.09 1465.06 1507.75 1507.83 1588.85 1594.23 1685.30 1703.85 1713.73 1713.84 1749.61 1816.84 1932.02 1942.56 1968.35 1971.58 2146.31 2157.84 2188.57 2206.84 2245.27 2357.84 2366.05 2383.08 2387.89 4582.22 4582.33 4597.39 4597.39 4613.30 4613.50 4628.34 4628.69 4652.06 4652.13 Zero-point correction= 0.191240 (Hartree/Particle) Thermal correction to Energy= 0.202080 Thermal correction to Enthalpy= 0.203024 Thermal correction to Gibbs Free Energy= 0.152823 Sum of electronic and zero-point Energies= -572.570742 Sum of electronic and thermal Energies= -572.559901 Sum of electronic and thermal Enthalpies= -572.558957 Sum of electronic and thermal Free Energies= -572.609159 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.807 42.725 105.658 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.504 Rotational 0.889 2.981 31.704 Vibrational 125.030 36.763 32.450 Vibration 1 0.593 1.985 6.237 Vibration 2 0.597 1.973 4.398 Vibration 3 0.600 1.960 3.805 Vibration 4 0.606 1.942 3.295 Vibration 5 0.649 1.806 1.933 Vibration 6 0.668 1.747 1.665 Vibration 7 0.697 1.661 1.380 Vibration 8 0.698 1.657 1.368 Vibration 9 0.782 1.428 0.894 Vibration 10 0.785 1.421 0.883 Vibration 11 0.848 1.267 0.678 Vibration 12 0.885 1.183 0.586 Vibration 13 0.902 1.148 0.552 Vibration 14 0.916 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.508645D-70 -70.293585 -161.856961 Total V=0 0.468282D+18 17.670507 40.687846 Vib (Bot) 0.278169D-84 -84.555691 -194.696673 Vib (Bot) 1 0.847920D+01 0.928355 2.137616 Vib (Bot) 2 0.333877D+01 0.523586 1.205602 Vib (Bot) 3 0.246294D+01 0.391453 0.901355 Vib (Bot) 4 0.188801D+01 0.276005 0.635524 Vib (Bot) 5 0.884820D+00 -0.053145 -0.122371 Vib (Bot) 6 0.748391D+00 -0.125872 -0.289830 Vib (Bot) 7 0.617827D+00 -0.209133 -0.481547 Vib (Bot) 8 0.612596D+00 -0.212826 -0.490049 Vib (Bot) 9 0.418834D+00 -0.377958 -0.870279 Vib (Bot) 10 0.414585D+00 -0.382386 -0.880477 Vib (Bot) 11 0.336291D+00 -0.473284 -1.089777 Vib (Bot) 12 0.301456D+00 -0.520776 -1.199132 Vib (Bot) 13 0.288196D+00 -0.540312 -1.244114 Vib (Bot) 14 0.276990D+00 -0.557536 -1.283775 Vib (V=0) 0.256095D+04 3.408402 7.848135 Vib (V=0) 1 0.899393D+01 0.953949 2.196549 Vib (V=0) 2 0.387600D+01 0.588384 1.354803 Vib (V=0) 3 0.301318D+01 0.479025 1.102995 Vib (V=0) 4 0.245310D+01 0.389715 0.897351 Vib (V=0) 5 0.151632D+01 0.180791 0.416286 Vib (V=0) 6 0.140005D+01 0.146143 0.336507 Vib (V=0) 7 0.129480D+01 0.112203 0.258358 Vib (V=0) 8 0.129074D+01 0.110840 0.255218 Vib (V=0) 9 0.115224D+01 0.061544 0.141711 Vib (V=0) 10 0.114952D+01 0.060518 0.139348 Vib (V=0) 11 0.110257D+01 0.042407 0.097645 Vib (V=0) 12 0.108385D+01 0.034967 0.080515 Vib (V=0) 13 0.107711D+01 0.032260 0.074282 Vib (V=0) 14 0.107160D+01 0.030032 0.069150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.965749D+08 7.984864 18.385829 Rotational 0.189340D+07 6.277241 14.453882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000044518 -0.000019020 0.000005594 2 7 0.000044615 0.000018988 0.000005442 3 6 0.000074266 0.000005145 -0.000004123 4 6 -0.000062353 0.000014359 -0.000000565 5 6 0.000075506 -0.000024102 0.000000127 6 6 -0.000061152 -0.000007038 0.000000055 7 6 0.000020665 0.000033490 0.000000725 8 6 0.000035450 -0.000049078 -0.000001518 9 1 -0.000015451 0.000008352 0.000000053 10 1 -0.000000995 -0.000006691 0.000000134 11 1 0.000012766 -0.000006778 -0.000000069 12 1 -0.000002030 -0.000009982 0.000000112 13 1 -0.000018773 0.000045995 -0.000000084 14 6 -0.000074264 -0.000005240 -0.000007297 15 6 0.000062492 -0.000014373 0.000000233 16 6 -0.000075500 0.000024339 0.000000556 17 6 0.000061138 0.000007002 -0.000000525 18 6 -0.000020825 -0.000033373 0.000000516 19 6 -0.000035593 0.000049093 0.000000511 20 1 0.000015423 -0.000008337 0.000000151 21 1 0.000000948 0.000006499 -0.000000011 22 1 -0.000012803 0.000006800 0.000000091 23 1 0.000002167 0.000009960 0.000000028 24 1 0.000018820 -0.000046011 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075506 RMS 0.000029102 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000045( 1) -0.000019( 25) 0.000006( 49) 2 N 0.000045( 2) 0.000019( 26) 0.000005( 50) 3 C 0.000074( 3) 0.000005( 27) -0.000004( 51) 4 C -0.000062( 4) 0.000014( 28) -0.000001( 52) 5 C 0.000076( 5) -0.000024( 29) 0.000000( 53) 6 C -0.000061( 6) -0.000007( 30) 0.000000( 54) 7 C 0.000021( 7) 0.000033( 31) 0.000001( 55) 8 C 0.000035( 8) -0.000049( 32) -0.000002( 56) 9 H -0.000015( 9) 0.000008( 33) 0.000000( 57) 10 H -0.000001( 10) -0.000007( 34) 0.000000( 58) 11 H 0.000013( 11) -0.000007( 35) 0.000000( 59) 12 H -0.000002( 12) -0.000010( 36) 0.000000( 60) 13 H -0.000019( 13) 0.000046( 37) 0.000000( 61) 14 C -0.000074( 14) -0.000005( 38) -0.000007( 62) 15 C 0.000062( 15) -0.000014( 39) 0.000000( 63) 16 C -0.000075( 16) 0.000024( 40) 0.000001( 64) 17 C 0.000061( 17) 0.000007( 41) -0.000001( 65) 18 C -0.000021( 18) -0.000033( 42) 0.000001( 66) 19 C -0.000036( 19) 0.000049( 43) 0.000001( 67) 20 H 0.000015( 20) -0.000008( 44) 0.000000( 68) 21 H 0.000001( 21) 0.000006( 45) 0.000000( 69) 22 H -0.000013( 22) 0.000007( 46) 0.000000( 70) 23 H 0.000002( 23) 0.000010( 47) 0.000000( 71) 24 H 0.000019( 24) -0.000046( 48) 0.000000( 72) ------------------------------------------------------------------------ Internal Forces: Max 0.000075506 RMS 0.000029102 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 --- 0.00008 0.00080 0.00126 0.00266 0.00993 Eigenvalues --- 0.01447 0.01512 0.01628 0.01751 0.01955 Eigenvalues --- 0.02734 0.03082 0.03396 0.04273 0.05026 Eigenvalues --- 0.05246 0.05300 0.05321 0.05621 0.05933 Eigenvalues --- 0.06195 0.07114 0.07879 0.08945 0.08975 Eigenvalues --- 0.09371 0.10105 0.10424 0.10759 0.11290 Eigenvalues --- 0.13303 0.17904 0.18556 0.19123 0.19160 Eigenvalues --- 0.19429 0.19902 0.22024 0.22025 0.26437 Eigenvalues --- 0.28558 0.30074 0.30276 0.40713 0.42915 Eigenvalues --- 0.43821 0.51723 0.64842 0.67012 0.68832 Eigenvalues --- 0.70172 0.83055 0.84553 0.85526 0.90581 Eigenvalues --- 0.99155 1.00039 1.08046 1.08211 1.13274 Eigenvalues --- 1.13468 1.23793 1.27656 1.29103 1.29716 Eigenvalues --- 1.33178 Angle between quadratic step and forces= 65.06 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000018 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.18941 -0.00004 0.00000 -0.00002 -0.00002 -1.18943 Y1 -0.06415 -0.00002 0.00000 -0.00005 -0.00005 -0.06420 Z1 -0.00047 0.00001 0.00000 0.00028 0.00030 -0.00017 X2 1.18940 0.00004 0.00000 0.00003 0.00003 1.18943 Y2 0.06415 0.00002 0.00000 0.00005 0.00005 0.06420 Z2 -0.00002 0.00001 0.00000 0.00023 0.00025 0.00023 X3 -2.44398 0.00007 0.00000 0.00015 0.00016 -2.44382 Y3 2.30497 0.00001 0.00000 -0.00007 -0.00007 2.30490 Z3 -0.00028 0.00000 0.00000 0.00013 0.00015 -0.00013 X4 -1.22498 -0.00006 0.00000 -0.00014 -0.00014 -1.22511 Y4 4.66543 0.00001 0.00000 0.00005 0.00005 4.66548 Z4 0.00031 0.00000 0.00000 -0.00001 0.00001 0.00032 X5 -2.65878 0.00008 0.00000 0.00000 0.00000 -2.65878 Y5 6.86597 -0.00002 0.00000 -0.00002 -0.00001 6.86596 Z5 0.00044 0.00000 0.00000 -0.00014 -0.00012 0.00032 X6 -5.30348 -0.00006 0.00000 -0.00011 -0.00011 -5.30359 Y6 6.74332 -0.00001 0.00000 0.00005 0.00005 6.74337 Z6 0.00000 0.00000 0.00000 -0.00015 -0.00013 -0.00013 X7 -6.51609 0.00002 0.00000 0.00012 0.00012 -6.51596 Y7 4.40063 0.00003 0.00000 0.00004 0.00004 4.40066 Z7 -0.00057 0.00000 0.00000 -0.00004 -0.00002 -0.00058 X8 -5.08927 0.00004 0.00000 0.00017 0.00017 -5.08909 Y8 2.18653 -0.00005 0.00000 0.00001 0.00002 2.18654 Z8 -0.00070 0.00000 0.00000 0.00009 0.00011 -0.00058 X9 0.82324 -0.00002 0.00000 -0.00018 -0.00018 0.82306 Y9 4.71945 0.00001 0.00000 0.00031 0.00031 4.71977 Z9 0.00064 0.00000 0.00000 0.00001 0.00003 0.00067 X10 -1.72078 0.00000 0.00000 0.00005 0.00006 -1.72072 Y10 8.69327 -0.00001 0.00000 -0.00007 -0.00007 8.69321 Z10 0.00089 0.00000 0.00000 -0.00023 -0.00021 0.00067 X11 -6.40946 0.00001 0.00000 -0.00003 -0.00002 -6.40949 Y11 8.47374 -0.00001 0.00000 0.00006 0.00006 8.47380 Z11 0.00011 0.00000 0.00000 -0.00026 -0.00024 -0.00013 X12 -8.56674 0.00000 0.00000 0.00012 0.00013 -8.56661 Y12 4.29947 -0.00001 0.00000 -0.00032 -0.00032 4.29915 Z12 -0.00091 0.00000 0.00000 -0.00005 -0.00003 -0.00093 X13 -5.97742 -0.00002 0.00000 -0.00044 -0.00044 -5.97786 Y13 0.33668 0.00005 0.00000 0.00041 0.00041 0.33709 Z13 -0.00114 0.00000 0.00000 0.00019 0.00021 -0.00093 X14 2.44398 -0.00007 0.00000 -0.00015 -0.00015 2.44382 Y14 -2.30497 -0.00001 0.00000 0.00007 0.00007 -2.30490 Z14 0.00009 -0.00001 0.00000 0.00008 0.00010 0.00019 X15 1.22498 0.00006 0.00000 0.00014 0.00014 1.22511 Y15 -4.66543 -0.00001 0.00000 -0.00005 -0.00005 -4.66548 Z15 -0.00025 0.00000 0.00000 -0.00003 -0.00001 -0.00026 X16 2.65878 -0.00008 0.00000 0.00000 0.00000 2.65878 Y16 -6.86597 0.00002 0.00000 0.00002 0.00001 -6.86596 Z16 -0.00013 0.00000 0.00000 -0.00014 -0.00012 -0.00026 X17 5.30348 0.00006 0.00000 0.00011 0.00011 5.30359 Y17 -6.74332 0.00001 0.00000 -0.00005 -0.00005 -6.74337 Z17 0.00032 0.00000 0.00000 -0.00015 -0.00013 0.00019 X18 6.51609 -0.00002 0.00000 -0.00012 -0.00012 6.51596 Y18 -4.40062 -0.00003 0.00000 -0.00004 -0.00004 -4.40066 Z18 0.00065 0.00000 0.00000 -0.00003 -0.00001 0.00064 X19 5.08927 -0.00004 0.00000 -0.00017 -0.00017 5.08909 Y19 -2.18653 0.00005 0.00000 -0.00001 -0.00002 -2.18654 Z19 0.00054 0.00000 0.00000 0.00009 0.00010 0.00064 X20 -0.82324 0.00002 0.00000 0.00018 0.00018 -0.82306 Y20 -4.71946 -0.00001 0.00000 -0.00031 -0.00031 -4.71977 Z20 -0.00061 0.00000 0.00000 -0.00001 0.00001 -0.00060 X21 1.72078 0.00000 0.00000 -0.00005 -0.00006 1.72072 Y21 -8.69327 0.00001 0.00000 0.00007 0.00007 -8.69321 Z21 -0.00040 0.00000 0.00000 -0.00022 -0.00021 -0.00060 X22 6.40946 -0.00001 0.00000 0.00003 0.00002 6.40949 Y22 -8.47374 0.00001 0.00000 -0.00006 -0.00006 -8.47380 Z22 0.00041 0.00000 0.00000 -0.00023 -0.00022 0.00019 X23 8.56674 0.00000 0.00000 -0.00012 -0.00013 8.56661 Y23 -4.29946 0.00001 0.00000 0.00032 0.00031 -4.29915 Z23 0.00100 0.00000 0.00000 -0.00002 -0.00001 0.00099 X24 5.97742 0.00002 0.00000 0.00045 0.00045 5.97786 Y24 -0.33668 -0.00005 0.00000 -0.00041 -0.00041 -0.33709 Z24 0.00079 0.00000 0.00000 0.00018 0.00019 0.00098 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-7.444086D-08 Optimization completed. -- Stationary point found. 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 3 hours 27 minutes 10.0 seconds. File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 06:29:09 2010.