Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1508. 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 16-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; ---------- Piperazine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.05775 0.58975 -0.72551 C -1.07459 0.58773 0.73996 C 0.36656 0.59104 1.25073 N 1.05775 -0.58975 0.72551 C 1.07459 -0.58773 -0.73996 C -0.36656 -0.59104 -1.25073 H -2.01072 0.61863 -1.08151 H -1.59492 1.4876 1.08823 H -1.59143 -0.29417 1.16296 H 0.37337 0.54599 2.34605 H 0.84264 1.54078 0.94228 H 2.01072 -0.61863 1.08151 H 1.59493 -1.48759 -1.08823 H 1.59143 0.29417 -1.16296 H -0.37337 -0.54599 -2.34605 H -0.84264 -1.54078 -0.94228 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 -1.057752 0.589752 -0.725511 2 6 0 -1.074585 0.587731 0.739960 3 6 0 0.366557 0.591037 1.250731 4 7 0 1.057751 -0.589754 0.725510 5 6 0 1.074585 -0.587728 -0.739961 6 6 0 -0.366557 -0.591038 -1.250729 7 1 0 -2.010723 0.618626 -1.081514 8 1 0 -1.594922 1.487600 1.088229 9 1 0 -1.591434 -0.294165 1.162963 10 1 0 0.373372 0.545986 2.346046 11 1 0 0.842640 1.540782 0.942279 12 1 0 2.010723 -0.618629 1.081513 13 1 0 1.594925 -1.487594 -1.088232 14 1 0 1.591431 0.294172 -1.162961 15 1 0 -0.373373 -0.545990 -2.346045 16 1 0 -0.842639 -1.540784 -0.942277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465569 0.000000 3 C 2.436019 1.528983 0.000000 4 N 2.823482 2.435885 1.465562 0.000000 5 C 2.435884 2.861958 2.419430 1.465569 0.000000 6 C 1.465561 2.419431 2.862178 2.436017 1.528983 7 H 1.017707 2.048189 3.330404 3.760459 3.330327 8 H 2.093880 1.096269 2.162783 3.388751 3.843895 9 H 2.152315 1.106257 2.150585 2.701281 3.288610 10 H 3.388878 2.162831 1.096263 2.093900 3.361614 11 H 2.701383 2.150580 1.106261 2.152311 2.722918 12 H 3.760460 3.330329 2.048221 1.017707 2.048188 13 H 3.388750 3.843897 3.361597 2.093880 1.096269 14 H 2.701278 3.288606 2.722931 2.152316 1.106257 15 H 2.093900 3.361614 3.844102 3.388877 2.162830 16 H 2.152312 2.722920 3.288784 2.701381 2.150581 6 7 8 9 10 6 C 0.000000 7 H 2.048220 0.000000 8 H 3.361598 2.373982 0.000000 9 H 2.722934 2.458997 1.783335 0.000000 10 H 3.844102 4.175806 2.518516 2.442541 0.000000 11 H 3.288785 3.617706 2.442507 3.056215 1.783366 12 H 3.330402 4.730911 4.175754 3.617658 2.374087 13 H 2.162783 4.175752 4.874821 4.079833 4.173956 14 H 2.150586 3.617654 4.079825 3.985812 3.722931 15 H 1.096263 2.374087 4.173956 3.722933 4.875014 16 H 1.106261 2.459036 3.722901 2.558669 4.079995 11 12 13 14 15 11 H 0.000000 12 H 2.459036 0.000000 13 H 3.722898 2.373980 0.000000 14 H 2.558664 2.458998 1.783335 0.000000 15 H 4.079998 4.175805 2.518513 2.442543 0.000000 16 H 3.985947 3.617702 2.442509 3.056217 1.783366 16 16 H 0.000000 Stoichiometry C4H10N2 Framework group C1[X(C4H10N2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.373864 0.018340 0.324304 2 6 0 0.720631 1.219415 -0.203520 3 6 0 -0.753047 1.199799 0.203514 4 7 0 -1.373864 -0.018341 -0.324305 5 6 0 -0.720630 -1.219414 0.203523 6 6 0 0.753046 -1.199799 -0.203516 7 1 0 2.363614 0.031632 0.087778 8 1 0 1.211897 2.103327 0.219756 9 1 0 0.775950 1.289787 -1.306150 10 1 0 -1.267746 2.070255 -0.219788 11 1 0 -0.810208 1.268653 1.306150 12 1 0 -2.363614 -0.031634 -0.087780 13 1 0 -1.211897 -2.103327 -0.219748 14 1 0 -0.775947 -1.289782 1.306154 15 1 0 1.267745 -2.070256 0.219785 16 1 0 0.810205 -1.268652 -1.306152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7523760 4.5548317 2.6129662 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 2.596227111933 0.034657026648 0.612846001733 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 2.596227111933 0.034657026648 0.612846001733 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 2.596227111933 0.034657026648 0.612846001733 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 2.596227111933 0.034657026648 0.612846001733 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.361795128005 2.304359701858 -0.384597947018 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.361795128005 2.304359701858 -0.384597947018 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.361795128005 2.304359701858 -0.384597947018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.361795128005 2.304359701858 -0.384597947018 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.423052717664 2.267291666186 0.384585142022 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 -1.423052717664 2.267291666186 0.384585142022 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 -1.423052717664 2.267291666186 0.384585142022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.423052717664 2.267291666186 0.384585142022 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 -2.596226575929 -0.034659528891 -0.612847888754 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 N4 Shell 14 SP 3 bf 47 - 50 -2.596226575929 -0.034659528891 -0.612847888754 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 N4 Shell 15 SP 1 bf 51 - 54 -2.596226575929 -0.034659528891 -0.612847888754 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 -2.596226575929 -0.034659528891 -0.612847888754 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.361793886587 -2.304357803144 0.384603072590 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 -1.361793886587 -2.304357803144 0.384603072590 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 -1.361793886587 -2.304357803144 0.384603072590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.361793886587 -2.304357803144 0.384603072590 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.423051164453 -2.267291440369 -0.384588863852 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 1.423051164453 -2.267291440369 -0.384588863852 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 1.423051164453 -2.267291440369 -0.384588863852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.423051164453 -2.267291440369 -0.384588863852 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.466583962645 0.059775980898 0.165875836467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.466583962645 0.059775980898 0.165875836467 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.290153136945 3.974711737060 0.415277789884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.290153136945 3.974711737060 0.415277789884 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.466333700732 2.437345038012 -2.468265923306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.466333700732 2.437345038012 -2.468265923306 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.395693021600 3.912214306502 -0.415339958051 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.395693021600 3.912214306502 -0.415339958051 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.531070316546 2.397406306113 2.468264868732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.531070316546 2.397406306113 2.468264868732 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.466583877149 -0.059780286866 -0.165880030649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.466583877149 -0.059780286866 -0.165880030649 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.290154003450 -3.974712386812 -0.415264068542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.290154003450 -3.974712386812 -0.415264068542 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.466327910290 -2.437334888858 2.468272459283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.466327910290 -2.437334888858 2.468272459283 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 2.395691252915 -3.912216171998 0.415332964209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 2.395691252915 -3.912216171998 0.415332964209 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 1.531065194528 -2.397404865536 -2.468269151335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 1.531065194528 -2.397404865536 -2.468269151335 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.8649786428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 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) 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) 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) = -267.927616387 A.U. after 12 cycles Convg = 0.8056D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 54.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31108 -14.31108 -10.19903 -10.19902 -10.19881 Alpha occ. eigenvalues -- -10.19880 -0.92038 -0.86618 -0.75073 -0.66498 Alpha occ. eigenvalues -- -0.62313 -0.54674 -0.51830 -0.46343 -0.44787 Alpha occ. eigenvalues -- -0.43208 -0.41728 -0.39815 -0.38043 -0.34159 Alpha occ. eigenvalues -- -0.32881 -0.32040 -0.21860 -0.21401 Alpha virt. eigenvalues -- 0.08060 0.10945 0.13758 0.13763 0.14817 Alpha virt. eigenvalues -- 0.16998 0.17538 0.18631 0.18645 0.18965 Alpha virt. eigenvalues -- 0.22442 0.22482 0.24219 0.25882 0.27966 Alpha virt. eigenvalues -- 0.29134 0.52680 0.56077 0.56310 0.58271 Alpha virt. eigenvalues -- 0.58496 0.59405 0.59910 0.64459 0.64885 Alpha virt. eigenvalues -- 0.67942 0.75886 0.79340 0.79426 0.81972 Alpha virt. eigenvalues -- 0.83254 0.84441 0.85238 0.86882 0.90775 Alpha virt. eigenvalues -- 0.91088 0.92836 0.95007 0.96294 0.97322 Alpha virt. eigenvalues -- 0.98257 1.03235 1.03892 1.13912 1.25324 Alpha virt. eigenvalues -- 1.29576 1.37667 1.44071 1.44092 1.51322 Alpha virt. eigenvalues -- 1.58761 1.61203 1.74210 1.75031 1.76190 Alpha virt. eigenvalues -- 1.80236 1.92136 1.94421 1.94496 2.00028 Alpha virt. eigenvalues -- 2.00482 2.06582 2.08924 2.09880 2.17762 Alpha virt. eigenvalues -- 2.20590 2.26702 2.28535 2.34236 2.39209 Alpha virt. eigenvalues -- 2.43746 2.44809 2.46807 2.49110 2.63680 Alpha virt. eigenvalues -- 2.68179 2.69581 2.77441 2.79977 2.81838 Alpha virt. eigenvalues -- 3.86911 3.97489 4.21293 4.33132 4.48802 Alpha virt. eigenvalues -- 4.53937 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.31108 -14.31108 -10.19903 -10.19902 -10.19881 1 1 N 1S -0.69741 0.70648 0.00000 -0.00017 0.00000 2 2S -0.02439 0.02469 0.00000 -0.00033 0.00000 3 2PX -0.00013 0.00011 0.00000 0.00014 0.00000 4 2PY 0.00000 0.00000 -0.00019 0.00000 -0.00006 5 2PZ 0.00081 -0.00081 0.00000 0.00004 0.00000 6 3S -0.00230 0.00258 0.00002 0.00359 0.00002 7 3PX 0.00009 -0.00010 -0.00002 -0.00092 -0.00003 8 3PY 0.00000 0.00000 0.00142 -0.00002 0.00196 9 3PZ -0.00049 0.00041 0.00000 -0.00025 0.00000 10 4XX 0.00573 -0.00583 0.00000 -0.00016 0.00000 11 4YY 0.00579 -0.00589 0.00000 -0.00051 0.00000 12 4ZZ 0.00578 -0.00585 0.00000 -0.00030 0.00000 13 4XY 0.00000 0.00000 0.00009 0.00000 0.00013 14 4XZ 0.00004 -0.00003 0.00000 -0.00014 0.00000 15 4YZ 0.00000 0.00000 0.00012 0.00000 0.00017 16 2 C 1S 0.00000 0.00000 0.49860 0.49253 0.49974 17 2S -0.00003 0.00011 0.02510 0.02442 0.02584 18 2PX -0.00007 0.00008 -0.00002 0.00008 0.00001 19 2PY 0.00016 -0.00016 -0.00024 -0.00010 -0.00028 20 2PZ -0.00009 0.00009 0.00002 0.00008 -0.00001 21 3S 0.00002 0.00002 -0.00726 -0.00640 -0.01558 22 3PX 0.00002 0.00005 -0.00041 -0.00066 0.00287 23 3PY 0.00011 0.00012 0.00095 0.00014 0.00213 24 3PZ 0.00018 -0.00023 0.00036 -0.00031 -0.00062 25 4XX -0.00004 -0.00003 -0.00464 -0.00465 -0.00421 26 4YY -0.00006 0.00003 -0.00453 -0.00445 -0.00431 27 4ZZ -0.00001 -0.00001 -0.00444 -0.00451 -0.00426 28 4XY 0.00002 -0.00007 0.00004 0.00000 -0.00005 29 4XZ -0.00001 0.00001 0.00005 0.00010 0.00000 30 4YZ 0.00004 -0.00004 0.00004 0.00004 0.00008 31 3 C 1S 0.00000 0.00000 0.50030 0.49439 -0.49786 32 2S 0.00003 0.00011 0.02518 0.02452 -0.02575 33 2PX -0.00007 -0.00008 0.00003 -0.00007 0.00000 34 2PY -0.00016 -0.00016 -0.00024 -0.00010 0.00028 35 2PZ -0.00009 -0.00009 -0.00002 -0.00008 -0.00001 36 3S -0.00002 0.00002 -0.00730 -0.00646 0.01555 37 3PX 0.00002 -0.00005 0.00038 0.00065 0.00293 38 3PY -0.00010 0.00012 0.00096 0.00017 -0.00205 39 3PZ 0.00018 0.00023 -0.00035 0.00031 -0.00062 40 4XX 0.00004 -0.00003 -0.00466 -0.00467 0.00419 41 4YY 0.00006 0.00003 -0.00455 -0.00447 0.00429 42 4ZZ 0.00001 -0.00001 -0.00446 -0.00452 0.00424 43 4XY 0.00002 0.00007 -0.00005 -0.00001 -0.00005 44 4XZ 0.00001 0.00001 0.00005 0.00010 -0.00001 45 4YZ 0.00004 0.00004 -0.00004 -0.00003 0.00008 46 4 N 1S 0.70648 0.69741 0.00000 -0.00017 0.00000 47 2S 0.02471 0.02438 0.00000 -0.00033 0.00000 48 2PX -0.00013 -0.00011 0.00000 -0.00014 0.00000 49 2PY 0.00000 0.00000 -0.00019 0.00000 0.00006 50 2PZ 0.00082 0.00080 0.00000 -0.00004 0.00000 51 3S 0.00233 0.00255 0.00003 0.00359 0.00000 52 3PX 0.00009 0.00010 -0.00001 0.00092 0.00003 53 3PY 0.00000 0.00000 0.00142 0.00001 -0.00196 54 3PZ -0.00049 -0.00040 0.00000 0.00025 0.00000 55 4XX -0.00581 -0.00575 0.00000 -0.00016 0.00000 56 4YY -0.00587 -0.00581 -0.00001 -0.00051 0.00000 57 4ZZ -0.00585 -0.00577 0.00000 -0.00030 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00001 0.00013 59 4XZ -0.00004 -0.00003 0.00000 -0.00014 0.00000 60 4YZ 0.00000 0.00000 -0.00012 0.00000 0.00017 61 5 C 1S 0.00000 0.00000 -0.49266 0.49842 0.49555 62 2S 0.00003 0.00011 -0.02480 0.02472 0.02563 63 2PX -0.00007 -0.00008 -0.00003 -0.00008 -0.00001 64 2PY 0.00016 0.00016 -0.00024 0.00010 0.00028 65 2PZ -0.00009 -0.00009 0.00002 -0.00008 0.00001 66 3S -0.00002 0.00002 0.00718 -0.00649 -0.01549 67 3PX 0.00002 -0.00005 -0.00040 0.00067 -0.00286 68 3PY 0.00010 -0.00012 0.00095 -0.00015 -0.00213 69 3PZ 0.00018 0.00023 0.00036 0.00030 0.00062 70 4XX 0.00004 -0.00003 0.00459 -0.00471 -0.00417 71 4YY 0.00006 0.00003 0.00448 -0.00450 -0.00427 72 4ZZ 0.00001 -0.00001 0.00439 -0.00456 -0.00422 73 4XY -0.00002 -0.00007 -0.00004 0.00000 -0.00005 74 4XZ 0.00001 0.00001 -0.00005 0.00010 0.00000 75 4YZ -0.00004 -0.00004 -0.00004 0.00004 0.00008 76 6 C 1S 0.00000 0.00000 -0.49439 0.50035 -0.49365 77 2S -0.00003 0.00011 -0.02489 0.02482 -0.02554 78 2PX -0.00007 0.00008 0.00003 0.00007 0.00000 79 2PY -0.00016 0.00016 -0.00024 0.00011 -0.00028 80 2PZ -0.00009 0.00009 -0.00002 0.00008 0.00001 81 3S 0.00002 0.00002 0.00722 -0.00655 0.01546 82 3PX 0.00002 0.00005 0.00037 -0.00065 -0.00291 83 3PY -0.00011 -0.00011 0.00096 -0.00018 0.00206 84 3PZ 0.00018 -0.00023 -0.00036 -0.00030 0.00061 85 4XX -0.00004 -0.00003 0.00460 -0.00472 0.00415 86 4YY -0.00006 0.00003 0.00450 -0.00452 0.00425 87 4ZZ -0.00001 -0.00001 0.00440 -0.00458 0.00420 88 4XY -0.00002 0.00007 0.00005 -0.00001 -0.00005 89 4XZ -0.00001 0.00001 -0.00005 0.00010 -0.00001 90 4YZ -0.00004 0.00004 0.00004 -0.00003 0.00008 91 7 H 1S -0.00024 0.00022 0.00000 -0.00009 0.00000 92 2S 0.00022 -0.00025 0.00000 0.00047 0.00000 93 8 H 1S -0.00001 0.00000 -0.00011 -0.00006 0.00010 94 2S -0.00002 -0.00008 0.00097 0.00145 0.00093 95 9 H 1S 0.00007 -0.00002 0.00000 -0.00011 0.00040 96 2S 0.00004 -0.00017 0.00172 0.00124 0.00162 97 10 H 1S 0.00001 0.00000 -0.00011 -0.00006 -0.00010 98 2S 0.00002 -0.00008 0.00097 0.00146 -0.00092 99 11 H 1S -0.00007 -0.00002 0.00000 -0.00010 -0.00040 100 2S -0.00004 -0.00017 0.00172 0.00124 -0.00161 101 12 H 1S 0.00024 0.00022 0.00000 -0.00009 0.00000 102 2S -0.00023 -0.00024 0.00000 0.00047 0.00000 103 13 H 1S 0.00001 0.00000 0.00011 -0.00006 0.00010 104 2S 0.00002 -0.00008 -0.00095 0.00146 0.00092 105 14 H 1S -0.00007 -0.00002 0.00000 -0.00011 0.00040 106 2S -0.00004 -0.00017 -0.00170 0.00126 0.00161 107 15 H 1S -0.00001 0.00000 0.00011 -0.00006 -0.00010 108 2S -0.00002 -0.00008 -0.00095 0.00147 -0.00091 109 16 H 1S 0.00007 -0.00002 0.00000 -0.00010 -0.00040 110 2S 0.00004 -0.00017 -0.00171 0.00126 -0.00160 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19880 -0.92038 -0.86618 -0.75073 -0.66498 1 1 N 1S 0.00008 -0.11431 -0.13361 0.00000 -0.08120 2 2S -0.00008 0.23330 0.27667 0.00001 0.17616 3 2PX 0.00003 -0.02054 0.00946 -0.00148 0.11822 4 2PY 0.00000 -0.00027 0.00012 0.11117 0.00160 5 2PZ -0.00001 -0.05594 -0.06470 0.00000 -0.02692 6 3S -0.00237 0.23464 0.29035 0.00002 0.21352 7 3PX -0.00004 -0.01202 0.00250 -0.00061 0.04947 8 3PY 0.00001 -0.00016 0.00003 0.04525 0.00067 9 3PZ -0.00004 -0.02949 -0.03461 0.00000 -0.01639 10 4XX 0.00020 0.00426 0.00364 0.00017 0.00572 11 4YY 0.00037 0.00065 0.00017 -0.00017 -0.00803 12 4ZZ 0.00002 -0.00746 -0.00788 0.00000 -0.00496 13 4XY 0.00000 0.00006 0.00005 -0.00734 0.00021 14 4XZ 0.00013 0.00189 -0.00066 0.00012 -0.00817 15 4YZ 0.00000 0.00003 -0.00001 -0.00879 -0.00011 16 2 C 1S -0.49529 -0.07045 -0.04907 -0.10623 0.07199 17 2S -0.02480 0.13291 0.09473 0.20757 -0.14319 18 2PX 0.00003 -0.00077 0.05477 -0.03709 0.09541 19 2PY 0.00017 -0.05374 -0.05315 0.01152 -0.06437 20 2PZ -0.00014 0.01984 0.01827 0.01794 0.00721 21 3S 0.01060 0.07164 0.04259 0.16712 -0.13673 22 3PX -0.00176 -0.00182 0.00937 -0.00797 0.02357 23 3PY 0.00034 0.00117 0.00191 0.00988 -0.01578 24 3PZ 0.00070 0.00028 -0.00217 -0.00775 0.00696 25 4XX 0.00437 0.00138 -0.00503 0.00306 -0.00002 26 4YY 0.00427 0.00487 0.00767 -0.00425 0.00653 27 4ZZ 0.00438 -0.00345 -0.00211 -0.00138 -0.00086 28 4XY 0.00000 -0.00340 -0.00713 0.00126 -0.00784 29 4XZ 0.00002 0.00117 0.00396 -0.00081 0.00482 30 4YZ 0.00000 -0.00371 -0.00409 0.00049 -0.00430 31 3 C 1S 0.49360 -0.07045 0.04908 -0.10623 0.07200 32 2S 0.02471 0.13291 -0.09474 0.20756 -0.14321 33 2PX 0.00003 0.00221 0.05332 0.03677 -0.09364 34 2PY -0.00017 -0.05371 0.05460 0.01251 -0.06689 35 2PZ -0.00014 -0.01984 0.01827 -0.01794 -0.00721 36 3S -0.01057 0.07165 -0.04260 0.16714 -0.13675 37 3PX -0.00175 0.00179 0.00941 0.00772 -0.02313 38 3PY -0.00039 0.00121 -0.00166 0.01008 -0.01640 39 3PZ 0.00070 -0.00028 -0.00217 0.00775 -0.00697 40 4XX -0.00435 0.00122 0.00535 0.00312 -0.00038 41 4YY -0.00425 0.00502 -0.00799 -0.00430 0.00689 42 4ZZ -0.00437 -0.00345 0.00211 -0.00138 -0.00086 43 4XY -0.00001 0.00329 -0.00673 -0.00103 0.00763 44 4XZ -0.00002 0.00107 -0.00384 -0.00080 0.00470 45 4YZ 0.00000 0.00374 -0.00420 -0.00051 0.00443 46 4 N 1S -0.00008 -0.11431 0.13360 0.00001 -0.08120 47 2S 0.00008 0.23330 -0.27667 -0.00001 0.17616 48 2PX 0.00003 0.02054 0.00946 -0.00148 -0.11822 49 2PY 0.00000 0.00027 0.00012 0.11117 -0.00160 50 2PZ -0.00001 0.05594 -0.06470 0.00000 0.02692 51 3S 0.00237 0.23464 -0.29035 -0.00002 0.21352 52 3PX -0.00004 0.01202 0.00250 -0.00061 -0.04947 53 3PY -0.00001 0.00016 0.00003 0.04525 -0.00067 54 3PZ -0.00004 0.02949 -0.03461 0.00000 0.01639 55 4XX -0.00020 0.00426 -0.00364 -0.00017 0.00572 56 4YY -0.00037 0.00065 -0.00017 0.00017 -0.00803 57 4ZZ -0.00002 -0.00746 0.00788 0.00000 -0.00496 58 4XY 0.00000 0.00006 -0.00005 0.00734 0.00021 59 4XZ -0.00013 0.00189 0.00066 -0.00012 -0.00817 60 4YZ 0.00000 0.00002 0.00001 0.00879 -0.00011 61 5 C 1S 0.49951 -0.07045 0.04907 0.10623 0.07199 62 2S 0.02502 0.13291 -0.09473 -0.20757 -0.14319 63 2PX 0.00003 0.00077 0.05477 -0.03709 -0.09541 64 2PY 0.00017 0.05374 -0.05315 0.01152 0.06437 65 2PZ -0.00014 -0.01984 0.01827 0.01794 -0.00721 66 3S -0.01073 0.07164 -0.04259 -0.16712 -0.13673 67 3PX -0.00179 0.00182 0.00937 -0.00797 -0.02357 68 3PY 0.00032 -0.00117 0.00191 0.00988 0.01578 69 3PZ 0.00070 -0.00028 -0.00217 -0.00775 -0.00696 70 4XX -0.00440 0.00138 0.00503 -0.00306 -0.00002 71 4YY -0.00430 0.00487 -0.00767 0.00425 0.00653 72 4ZZ -0.00442 -0.00345 0.00211 0.00138 -0.00086 73 4XY 0.00000 -0.00340 0.00713 -0.00126 -0.00784 74 4XZ -0.00002 0.00117 -0.00396 0.00081 0.00482 75 4YZ 0.00000 -0.00371 0.00409 -0.00049 -0.00430 76 6 C 1S -0.49777 -0.07045 -0.04908 0.10623 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0.00000 -0.00007 -0.00006 -0.00002 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00054 0.00003 0.00000 103 13 H 1S 0.00000 -0.00014 -0.00033 -0.00006 0.00000 104 2S 0.00017 -0.00272 -0.00520 -0.00068 0.00000 105 14 H 1S 0.00000 -0.00016 -0.00032 0.00000 -0.00026 106 2S 0.00019 -0.00352 -0.00469 -0.00002 -0.00496 107 15 H 1S -0.00173 0.02896 0.02229 0.06085 0.01587 108 2S -0.00083 0.01266 0.01530 0.03779 0.01109 109 16 H 1S -0.00161 0.02669 0.00029 0.00011 0.09521 110 2S -0.00022 0.00482 0.00028 0.00005 0.06441 81 82 83 84 85 81 3S 0.26507 82 3PX 0.00000 0.08216 83 3PY 0.00000 0.00000 0.07119 84 3PZ 0.00000 0.00000 0.00000 0.07135 85 4XX -0.00303 0.00000 0.00000 0.00000 0.00151 86 4YY -0.00188 0.00000 0.00000 0.00000 -0.00007 87 4ZZ 0.00061 0.00000 0.00000 0.00000 -0.00026 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00418 -0.00184 -0.00266 -0.00029 0.00014 92 2S -0.00469 -0.00702 -0.00433 -0.00052 0.00093 93 8 H 1S 0.00010 0.00003 0.00028 0.00000 0.00000 94 2S 0.00117 0.00030 0.00341 0.00000 0.00000 95 9 H 1S -0.00026 -0.00001 -0.00015 -0.00044 0.00000 96 2S -0.00302 -0.00002 -0.00014 -0.00141 -0.00004 97 10 H 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00015 0.00008 -0.00022 0.00000 0.00000 99 11 H 1S -0.00008 -0.00004 0.00006 0.00005 0.00000 100 2S -0.00154 -0.00042 0.00115 0.00065 -0.00001 101 12 H 1S 0.00014 0.00042 -0.00004 0.00000 0.00000 102 2S 0.00151 0.00344 -0.00018 0.00000 0.00001 103 13 H 1S -0.00248 -0.00150 0.00029 0.00001 0.00004 104 2S -0.00868 -0.00625 0.00054 0.00003 0.00002 105 14 H 1S -0.00244 -0.00360 -0.00017 -0.00099 -0.00001 106 2S -0.01201 -0.01080 -0.00049 -0.00398 -0.00051 107 15 H 1S 0.03353 0.01385 0.03601 0.00768 -0.00052 108 2S 0.01022 0.01492 0.03248 0.00924 -0.00062 109 16 H 1S 0.03845 0.00025 0.00013 0.05478 -0.00104 110 2S 0.01039 0.00027 -0.00015 0.04918 -0.00310 86 87 88 89 90 86 4YY 0.00180 87 4ZZ -0.00032 0.00245 88 4XY 0.00000 0.00000 0.00152 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 91 7 H 1S -0.00004 -0.00001 0.00010 0.00000 -0.00001 92 2S -0.00055 -0.00015 0.00011 -0.00003 -0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00014 0.00016 0.00000 0.00000 -0.00007 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00002 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 103 13 H 1S 0.00001 0.00000 0.00006 0.00000 0.00000 104 2S 0.00021 -0.00006 0.00023 0.00000 0.00000 105 14 H 1S 0.00000 0.00005 0.00000 0.00008 0.00000 106 2S -0.00015 0.00102 0.00000 0.00022 0.00000 107 15 H 1S 0.00257 -0.00095 0.00260 0.00047 0.00192 108 2S 0.00356 -0.00225 0.00054 0.00009 0.00043 109 16 H 1S -0.00111 0.00821 0.00000 0.00005 0.00011 110 2S -0.00344 0.00899 0.00000 0.00001 0.00005 91 92 93 94 95 91 7 H 1S 0.21257 92 2S 0.08375 0.09683 93 8 H 1S -0.00001 -0.00050 0.21773 94 2S -0.00073 -0.00277 0.11483 0.15859 95 9 H 1S -0.00001 -0.00031 -0.00054 -0.00836 0.21622 96 2S -0.00065 -0.00335 -0.00881 -0.02523 0.12206 97 10 H 1S 0.00000 0.00000 -0.00001 -0.00031 -0.00001 98 2S -0.00001 -0.00020 -0.00031 -0.00121 -0.00027 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00027 0.00000 100 2S -0.00001 -0.00027 -0.00072 -0.00101 0.00046 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 102 2S 0.00000 0.00003 0.00000 -0.00020 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 -0.00020 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 -0.00027 0.00000 0.00006 0.00000 107 15 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 108 2S -0.00073 -0.00277 0.00000 -0.00018 0.00000 109 16 H 1S -0.00001 -0.00031 0.00000 0.00000 0.00000 110 2S -0.00065 -0.00335 -0.00001 -0.00016 0.00091 96 97 98 99 100 96 2S 0.20386 97 10 H 1S -0.00072 0.21773 98 2S -0.00101 0.11482 0.15856 99 11 H 1S 0.00046 -0.00054 -0.00836 0.21622 100 2S 0.00686 -0.00881 -0.02523 0.12206 0.20386 101 12 H 1S -0.00001 -0.00001 -0.00073 -0.00001 -0.00065 102 2S -0.00027 -0.00050 -0.00277 -0.00031 -0.00335 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00006 0.00000 -0.00018 0.00000 -0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00091 106 2S 0.00047 -0.00001 -0.00016 0.00091 0.01154 107 15 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 108 2S -0.00016 0.00000 0.00001 0.00000 0.00006 109 16 H 1S 0.00091 0.00000 0.00000 0.00000 0.00000 110 2S 0.01154 0.00000 0.00006 0.00000 0.00047 101 102 103 104 105 101 12 H 1S 0.21257 102 2S 0.08375 0.09683 103 13 H 1S -0.00001 -0.00050 0.21773 104 2S -0.00073 -0.00277 0.11483 0.15859 105 14 H 1S -0.00001 -0.00031 -0.00054 -0.00836 0.21622 106 2S -0.00065 -0.00335 -0.00881 -0.02523 0.12206 107 15 H 1S 0.00000 0.00000 -0.00001 -0.00031 -0.00001 108 2S -0.00001 -0.00020 -0.00031 -0.00121 -0.00027 109 16 H 1S 0.00000 0.00000 -0.00001 -0.00027 0.00000 110 2S -0.00001 -0.00027 -0.00072 -0.00101 0.00046 106 107 108 109 110 106 2S 0.20386 107 15 H 1S -0.00072 0.21773 108 2S -0.00101 0.11482 0.15857 109 16 H 1S 0.00046 -0.00054 -0.00836 0.21622 110 2S 0.00686 -0.00881 -0.02523 0.12206 0.20386 Gross orbital populations: 1 1 1 N 1S 1.99181 2 2S 0.77964 3 2PX 0.75967 4 2PY 0.73775 5 2PZ 0.99599 6 3S 0.89262 7 3PX 0.36723 8 3PY 0.31908 9 3PZ 0.69500 10 4XX 0.01800 11 4YY 0.00173 12 4ZZ -0.02424 13 4XY 0.00521 14 4XZ 0.00590 15 4YZ 0.00926 16 2 C 1S 1.99213 17 2S 0.68805 18 2PX 0.69962 19 2PY 0.66949 20 2PZ 0.71429 21 3S 0.53835 22 3PX 0.24834 23 3PY 0.23071 24 3PZ 0.30251 25 4XX -0.00213 26 4YY 0.00540 27 4ZZ 0.00846 28 4XY 0.01182 29 4XZ 0.00615 30 4YZ 0.00993 31 3 C 1S 1.99213 32 2S 0.68804 33 2PX 0.70142 34 2PY 0.66769 35 2PZ 0.71429 36 3S 0.53839 37 3PX 0.25085 38 3PY 0.22824 39 3PZ 0.30251 40 4XX -0.00204 41 4YY 0.00525 42 4ZZ 0.00846 43 4XY 0.01189 44 4XZ 0.00603 45 4YZ 0.01005 46 4 N 1S 1.99181 47 2S 0.77964 48 2PX 0.75967 49 2PY 0.73775 50 2PZ 0.99599 51 3S 0.89262 52 3PX 0.36723 53 3PY 0.31908 54 3PZ 0.69500 55 4XX 0.01800 56 4YY 0.00173 57 4ZZ -0.02424 58 4XY 0.00521 59 4XZ 0.00590 60 4YZ 0.00926 61 5 C 1S 1.99213 62 2S 0.68805 63 2PX 0.69962 64 2PY 0.66949 65 2PZ 0.71429 66 3S 0.53835 67 3PX 0.24834 68 3PY 0.23071 69 3PZ 0.30251 70 4XX -0.00213 71 4YY 0.00540 72 4ZZ 0.00846 73 4XY 0.01182 74 4XZ 0.00615 75 4YZ 0.00993 76 6 C 1S 1.99213 77 2S 0.68804 78 2PX 0.70142 79 2PY 0.66769 80 2PZ 0.71429 81 3S 0.53839 82 3PX 0.25085 83 3PY 0.22824 84 3PZ 0.30251 85 4XX -0.00204 86 4YY 0.00525 87 4ZZ 0.00846 88 4XY 0.01189 89 4XZ 0.00603 90 4YZ 0.01005 91 7 H 1S 0.51742 92 2S 0.18745 93 8 H 1S 0.53464 94 2S 0.33269 95 9 H 1S 0.53178 96 2S 0.34797 97 10 H 1S 0.53464 98 2S 0.33267 99 11 H 1S 0.53177 100 2S 0.34796 101 12 H 1S 0.51742 102 2S 0.18745 103 13 H 1S 0.53464 104 2S 0.33269 105 14 H 1S 0.53178 106 2S 0.34797 107 15 H 1S 0.53464 108 2S 0.33267 109 16 H 1S 0.53177 110 2S 0.34796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.889106 0.323796 -0.050772 -0.009814 -0.050801 0.323786 2 C 0.323796 4.915106 0.382808 -0.050800 -0.017184 -0.044987 3 C -0.050772 0.382808 4.915184 0.323786 -0.044987 -0.017188 4 N -0.009814 -0.050800 0.323786 6.889107 0.323796 -0.050772 5 C -0.050801 -0.017184 -0.044987 0.323796 4.915106 0.382808 6 C 0.323786 -0.044987 -0.017188 -0.050772 0.382808 4.915185 7 H 0.307559 -0.036962 0.005986 -0.000010 0.005987 -0.036963 8 H -0.038957 0.368038 -0.026486 0.004074 -0.000003 0.006009 9 H -0.053454 0.352064 -0.047523 -0.000760 -0.000335 -0.006404 10 H 0.004072 -0.026472 0.368039 -0.038952 0.006008 -0.000003 11 H -0.000760 -0.047524 0.352060 -0.053454 -0.006404 -0.000334 12 H -0.000010 0.005987 -0.036963 0.307559 -0.036962 0.005986 13 H 0.004074 -0.000003 0.006009 -0.038956 0.368038 -0.026486 14 H -0.000760 -0.000335 -0.006404 -0.053454 0.352064 -0.047523 15 H -0.038952 0.006008 -0.000003 0.004072 -0.026472 0.368039 16 H -0.053454 -0.006404 -0.000334 -0.000760 -0.047524 0.352060 7 8 9 10 11 12 1 N 0.307559 -0.038957 -0.053454 0.004072 -0.000760 -0.000010 2 C -0.036962 0.368038 0.352064 -0.026472 -0.047524 0.005987 3 C 0.005986 -0.026486 -0.047523 0.368039 0.352060 -0.036963 4 N -0.000010 0.004074 -0.000760 -0.038952 -0.053454 0.307559 5 C 0.005987 -0.000003 -0.000335 0.006008 -0.006404 -0.036962 6 C -0.036963 0.006009 -0.006404 -0.000003 -0.000334 0.005986 7 H 0.476895 -0.004017 -0.004325 -0.000210 -0.000275 0.000035 8 H -0.004017 0.605969 -0.042944 -0.001837 -0.002016 -0.000210 9 H -0.004325 -0.042944 0.664207 -0.002017 0.007780 -0.000275 10 H -0.000210 -0.001837 -0.002017 0.605933 -0.042941 -0.004016 11 H -0.000275 -0.002016 0.007780 -0.042941 0.664202 -0.004325 12 H 0.000035 -0.000210 -0.000275 -0.004016 -0.004325 0.476895 13 H -0.000210 0.000007 0.000060 -0.000188 -0.000173 -0.004018 14 H -0.000275 0.000060 0.000480 -0.000173 0.013363 -0.004325 15 H -0.004016 -0.000188 -0.000173 0.000007 0.000060 -0.000210 16 H -0.004325 -0.000173 0.013363 0.000060 0.000479 -0.000275 13 14 15 16 1 N 0.004074 -0.000760 -0.038952 -0.053454 2 C -0.000003 -0.000335 0.006008 -0.006404 3 C 0.006009 -0.006404 -0.000003 -0.000334 4 N -0.038956 -0.053454 0.004072 -0.000760 5 C 0.368038 0.352064 -0.026472 -0.047524 6 C -0.026486 -0.047523 0.368039 0.352060 7 H -0.000210 -0.000275 -0.004016 -0.004325 8 H 0.000007 0.000060 -0.000188 -0.000173 9 H 0.000060 0.000480 -0.000173 0.013363 10 H -0.000188 -0.000173 0.000007 0.000060 11 H -0.000173 0.013363 0.000060 0.000479 12 H -0.004018 -0.004325 -0.000210 -0.000275 13 H 0.605970 -0.042944 -0.001837 -0.002016 14 H -0.042944 0.664206 -0.002017 0.007780 15 H -0.001837 -0.002017 0.605934 -0.042941 16 H -0.002016 0.007780 -0.042941 0.664202 Mulliken atomic charges: 1 1 N -0.554659 2 C -0.123137 3 C -0.123211 4 N -0.554659 5 C -0.123137 6 C -0.123211 7 H 0.295126 8 H 0.132674 9 H 0.120256 10 H 0.132690 11 H 0.120262 12 H 0.295126 13 H 0.132674 14 H 0.120256 15 H 0.132690 16 H 0.120262 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.259533 2 C 0.129792 3 C 0.129741 4 N -0.259533 5 C 0.129792 6 C 0.129741 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.494122 2 C 0.354801 3 C 0.354851 4 N -0.494122 5 C 0.354801 6 C 0.354851 7 H 0.097629 8 H -0.052816 9 H -0.103782 10 H -0.052798 11 H -0.103763 12 H 0.097629 13 H -0.052816 14 H -0.103781 15 H -0.052799 16 H -0.103763 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.396492 2 C 0.198203 3 C 0.198289 4 N -0.396493 5 C 0.198203 6 C 0.198289 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.1331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4677 YY= -35.7551 ZZ= -41.6308 XY= 0.0303 XZ= -2.9018 YZ= -0.0389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4835 YY= 1.1961 ZZ= -4.6796 XY= 0.0303 XZ= -2.9018 YZ= -0.0389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3229 YYYY= -317.5482 ZZZZ= -88.5635 XXXY= 0.6819 XXXZ= -3.0315 YYYX= 0.2009 YYYZ= 0.1538 ZZZX= -4.0733 ZZZY= -0.0546 XXYY= -100.9286 XXZZ= -72.2086 YYZZ= -69.2130 XXYZ= -0.1445 YYXZ= 3.8679 ZZXY= -0.0378 N-N= 2.618649786428D+02 E-N=-1.145524189598D+03 KE= 2.653441457147D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.31108 21.95996 2 (A)--O -14.31108 21.95978 3 (A)--O -10.19903 15.88375 4 (A)--O -10.19902 15.88229 5 (A)--O -10.19881 15.89123 6 (A)--O -10.19880 15.88753 7 (A)--O -0.92038 1.63192 8 (A)--O -0.86618 1.85723 9 (A)--O -0.75073 1.44933 10 (A)--O -0.66498 1.57525 11 (A)--O -0.62313 1.46812 12 (A)--O -0.54674 1.34610 13 (A)--O -0.51830 1.07286 14 (A)--O -0.46343 1.22258 15 (A)--O -0.44787 1.07708 16 (A)--O -0.43208 1.24807 17 (A)--O -0.41728 1.53335 18 (A)--O -0.39815 1.12797 19 (A)--O -0.38043 1.20061 20 (A)--O -0.34159 1.15140 21 (A)--O -0.32881 1.45108 22 (A)--O -0.32040 1.48496 23 (A)--O -0.21860 1.70794 24 (A)--O -0.21401 1.60171 25 (A)--V 0.08060 1.00933 26 (A)--V 0.10945 0.99863 27 (A)--V 0.13758 1.39656 28 (A)--V 0.13763 0.97365 29 (A)--V 0.14817 0.96817 30 (A)--V 0.16998 1.00173 31 (A)--V 0.17538 1.04647 32 (A)--V 0.18631 1.26767 33 (A)--V 0.18645 1.04694 34 (A)--V 0.18965 1.25230 35 (A)--V 0.22442 1.69775 36 (A)--V 0.22482 1.65146 37 (A)--V 0.24219 1.43850 38 (A)--V 0.25882 1.68488 39 (A)--V 0.27966 1.65118 40 (A)--V 0.29134 1.88735 41 (A)--V 0.52680 1.88389 42 (A)--V 0.56077 1.86004 43 (A)--V 0.56310 1.96915 44 (A)--V 0.58271 2.04431 45 (A)--V 0.58496 2.14813 46 (A)--V 0.59405 1.76019 47 (A)--V 0.59910 2.65429 48 (A)--V 0.64459 2.61677 49 (A)--V 0.64885 2.42723 50 (A)--V 0.67942 2.62507 51 (A)--V 0.75886 2.57510 52 (A)--V 0.79340 2.76724 53 (A)--V 0.79426 2.32270 54 (A)--V 0.81972 2.24893 55 (A)--V 0.83254 2.78093 56 (A)--V 0.84441 2.67200 57 (A)--V 0.85238 2.78606 58 (A)--V 0.86882 2.60297 59 (A)--V 0.90775 2.87551 60 (A)--V 0.91088 2.74555 61 (A)--V 0.92836 2.57410 62 (A)--V 0.95007 2.50499 63 (A)--V 0.96294 2.93818 64 (A)--V 0.97322 2.51805 65 (A)--V 0.98257 2.58171 66 (A)--V 1.03235 2.35780 67 (A)--V 1.03892 2.21492 68 (A)--V 1.13912 2.59827 69 (A)--V 1.25324 2.28554 70 (A)--V 1.29576 2.31976 71 (A)--V 1.37667 2.57682 72 (A)--V 1.44071 2.60091 73 (A)--V 1.44092 2.54859 74 (A)--V 1.51322 2.53239 75 (A)--V 1.58761 2.67267 76 (A)--V 1.61203 2.75266 77 (A)--V 1.74210 2.94822 78 (A)--V 1.75031 2.85001 79 (A)--V 1.76190 2.94804 80 (A)--V 1.80236 3.21972 81 (A)--V 1.92136 3.47063 82 (A)--V 1.94421 3.17428 83 (A)--V 1.94496 3.40461 84 (A)--V 2.00028 3.46608 85 (A)--V 2.00482 3.34789 86 (A)--V 2.06582 3.36969 87 (A)--V 2.08924 3.69181 88 (A)--V 2.09880 3.39638 89 (A)--V 2.17762 3.64278 90 (A)--V 2.20590 3.60956 91 (A)--V 2.26702 3.62071 92 (A)--V 2.28535 3.68316 93 (A)--V 2.34236 3.78163 94 (A)--V 2.39209 3.79226 95 (A)--V 2.43746 3.73433 96 (A)--V 2.44809 3.79407 97 (A)--V 2.46807 3.80197 98 (A)--V 2.49110 3.90775 99 (A)--V 2.63680 4.25606 100 (A)--V 2.68179 4.20991 101 (A)--V 2.69581 4.12171 102 (A)--V 2.77441 4.39038 103 (A)--V 2.79977 4.44274 104 (A)--V 2.81838 4.46593 105 (A)--V 3.86911 10.11913 106 (A)--V 3.97489 10.18640 107 (A)--V 4.21293 10.34682 108 (A)--V 4.33132 10.34665 109 (A)--V 4.48802 10.32775 110 (A)--V 4.53937 10.66316 Total kinetic energy from orbitals= 2.653441457147D+02 Exact polarizability: 56.058 -0.066 60.949 -0.221 -0.002 47.399 Approx polarizability: 73.463 -0.062 78.040 2.287 0.031 70.391 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000030199 0.000014136 -0.000001839 2 6 0.000010926 -0.000095890 -0.000013911 3 6 0.000024535 0.000043725 -0.000059692 4 7 -0.000030348 -0.000013937 0.000002006 5 6 -0.000010966 0.000095559 0.000013861 6 6 -0.000024271 -0.000043587 0.000059304 7 1 -0.000032868 -0.000020357 0.000000424 8 1 -0.000007749 0.000007606 -0.000008368 9 1 -0.000019023 0.000006970 -0.000007408 10 1 0.000006062 -0.000009683 0.000006261 11 1 0.000014325 -0.000002921 0.000010281 12 1 0.000032853 0.000020469 -0.000000267 13 1 0.000007823 -0.000007704 0.000008323 14 1 0.000018841 -0.000007134 0.000007441 15 1 -0.000006175 0.000009732 -0.000006201 16 1 -0.000014162 0.000003017 -0.000010217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095890 RMS 0.000028336 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000030( 1) 0.000014( 17) -0.000002( 33) 2 C 0.000011( 2) -0.000096( 18) -0.000014( 34) 3 C 0.000025( 3) 0.000044( 19) -0.000060( 35) 4 N -0.000030( 4) -0.000014( 20) 0.000002( 36) 5 C -0.000011( 5) 0.000096( 21) 0.000014( 37) 6 C -0.000024( 6) -0.000044( 22) 0.000059( 38) 7 H -0.000033( 7) -0.000020( 23) 0.000000( 39) 8 H -0.000008( 8) 0.000008( 24) -0.000008( 40) 9 H -0.000019( 9) 0.000007( 25) -0.000007( 41) 10 H 0.000006( 10) -0.000010( 26) 0.000006( 42) 11 H 0.000014( 11) -0.000003( 27) 0.000010( 43) 12 H 0.000033( 12) 0.000020( 28) 0.000000( 44) 13 H 0.000008( 13) -0.000008( 29) 0.000008( 45) 14 H 0.000019( 14) -0.000007( 30) 0.000007( 46) 15 H -0.000006( 15) 0.000010( 31) -0.000006( 47) 16 H -0.000014( 16) 0.000003( 32) -0.000010( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000095890 RMS 0.000028336 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.8649786428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 261.8649786428 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) = -267.927716481 A.U. after 8 cycles Convg = 0.3630D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 54.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31400 -14.30818 -10.20061 -10.20053 -10.19732 Alpha occ. eigenvalues -- -10.19724 -0.92051 -0.86608 -0.75076 -0.66502 Alpha occ. eigenvalues -- -0.62312 -0.54674 -0.51839 -0.46346 -0.44794 Alpha occ. eigenvalues -- -0.43205 -0.41728 -0.39811 -0.38047 -0.34161 Alpha occ. eigenvalues -- -0.32872 -0.32038 -0.21978 -0.21285 Alpha virt. eigenvalues -- 0.07983 0.10989 0.13733 0.13747 0.14822 Alpha virt. eigenvalues -- 0.17013 0.17498 0.18656 0.18672 0.18976 Alpha virt. eigenvalues -- 0.22307 0.22636 0.24220 0.25882 0.27939 Alpha virt. eigenvalues -- 0.29161 0.52676 0.56073 0.56302 0.58268 Alpha virt. eigenvalues -- 0.58487 0.59412 0.59915 0.64464 0.64880 Alpha virt. eigenvalues -- 0.67950 0.75872 0.79328 0.79439 0.81977 Alpha virt. eigenvalues -- 0.83250 0.84383 0.85298 0.86879 0.90762 Alpha virt. eigenvalues -- 0.91077 0.92837 0.94991 0.96231 0.97416 Alpha virt. eigenvalues -- 0.98273 1.03236 1.03890 1.13913 1.25324 Alpha virt. eigenvalues -- 1.29577 1.37665 1.44070 1.44087 1.51324 Alpha virt. eigenvalues -- 1.58761 1.61203 1.74209 1.75029 1.76188 Alpha virt. eigenvalues -- 1.80235 1.92134 1.94418 1.94497 2.00010 Alpha virt. eigenvalues -- 2.00499 2.06580 2.08923 2.09880 2.17761 Alpha virt. eigenvalues -- 2.20589 2.26703 2.28534 2.34234 2.39209 Alpha virt. eigenvalues -- 2.43736 2.44809 2.46815 2.49111 2.63675 Alpha virt. eigenvalues -- 2.68179 2.69584 2.77443 2.79950 2.81863 Alpha virt. eigenvalues -- 3.86902 3.97495 4.21291 4.33129 4.48804 Alpha virt. eigenvalues -- 4.53937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.894721 0.322770 -0.050415 -0.009820 -0.050450 0.322811 2 C 0.322770 4.920663 0.382654 -0.051142 -0.017187 -0.045065 3 C -0.050415 0.382654 4.910066 0.324714 -0.044908 -0.017191 4 N -0.009820 -0.051142 0.324714 6.883711 0.324772 -0.051121 5 C -0.050450 -0.017187 -0.044908 0.324772 4.910009 0.382652 6 C 0.322811 -0.045065 -0.017191 -0.051121 0.382652 4.920765 7 H 0.305259 -0.037536 0.006031 -0.000015 0.006032 -0.037539 8 H -0.039388 0.366519 -0.026337 0.004091 -0.000013 0.006034 9 H -0.053917 0.351687 -0.046854 -0.000442 -0.000372 -0.006251 10 H 0.004053 -0.026598 0.369546 -0.038515 0.005983 0.000007 11 H -0.001078 -0.048183 0.352463 -0.052997 -0.006568 -0.000295 12 H -0.000006 0.005940 -0.036396 0.309659 -0.036396 0.005939 13 H 0.004056 0.000007 0.005984 -0.038533 0.369482 -0.026622 14 H -0.001077 -0.000297 -0.006558 -0.052994 0.352414 -0.048187 15 H -0.039397 0.006034 -0.000012 0.004091 -0.026332 0.366451 16 H -0.053916 -0.006241 -0.000373 -0.000440 -0.046859 0.351629 7 8 9 10 11 12 1 N 0.305259 -0.039388 -0.053917 0.004053 -0.001078 -0.000006 2 C -0.037536 0.366519 0.351687 -0.026598 -0.048183 0.005940 3 C 0.006031 -0.026337 -0.046854 0.369546 0.352463 -0.036396 4 N -0.000015 0.004091 -0.000442 -0.038515 -0.052997 0.309659 5 C 0.006032 -0.000013 -0.000372 0.005983 -0.006568 -0.036396 6 C -0.037539 0.006034 -0.006251 0.000007 -0.000295 0.005939 7 H 0.487906 -0.004077 -0.004467 -0.000213 -0.000279 0.000035 8 H -0.004077 0.612796 -0.043447 -0.001838 -0.001919 -0.000207 9 H -0.004467 -0.043447 0.665745 -0.002112 0.007780 -0.000270 10 H -0.000213 -0.001838 -0.002112 0.598844 -0.042407 -0.003957 11 H -0.000279 -0.001919 0.007780 -0.042407 0.662531 -0.004183 12 H 0.000035 -0.000207 -0.000270 -0.003957 -0.004183 0.466193 13 H -0.000213 0.000007 0.000055 -0.000184 -0.000178 -0.003959 14 H -0.000279 0.000064 0.000480 -0.000178 0.013384 -0.004185 15 H -0.004076 -0.000193 -0.000167 0.000007 0.000064 -0.000207 16 H -0.004469 -0.000167 0.013344 0.000055 0.000480 -0.000271 13 14 15 16 1 N 0.004056 -0.001077 -0.039397 -0.053916 2 C 0.000007 -0.000297 0.006034 -0.006241 3 C 0.005984 -0.006558 -0.000012 -0.000373 4 N -0.038533 -0.052994 0.004091 -0.000440 5 C 0.369482 0.352414 -0.026332 -0.046859 6 C -0.026622 -0.048187 0.366451 0.351629 7 H -0.000213 -0.000279 -0.004076 -0.004469 8 H 0.000007 0.000064 -0.000193 -0.000167 9 H 0.000055 0.000480 -0.000167 0.013344 10 H -0.000184 -0.000178 0.000007 0.000055 11 H -0.000178 0.013384 0.000064 0.000480 12 H -0.003959 -0.004185 -0.000207 -0.000271 13 H 0.599223 -0.042442 -0.001838 -0.002111 14 H -0.042442 0.662675 -0.001920 0.007783 15 H -0.001838 -0.001920 0.613111 -0.043478 16 H -0.002111 0.007783 -0.043478 0.665879 Mulliken atomic charges: 1 1 N -0.554207 2 C -0.124025 3 C -0.122413 4 N -0.555021 5 C -0.122260 6 C -0.124017 7 H 0.287898 8 H 0.128074 9 H 0.119209 10 H 0.137507 11 H 0.121387 12 H 0.302271 13 H 0.137265 14 H 0.121318 15 H 0.127862 16 H 0.119153 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.266309 2 C 0.123258 3 C 0.136481 4 N -0.252751 5 C 0.136323 6 C 0.122998 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.491579 2 C 0.356086 3 C 0.353408 4 N -0.496492 5 C 0.353472 6 C 0.356212 7 H 0.088175 8 H -0.057064 9 H -0.104718 10 H -0.048323 11 H -0.102709 12 H 0.106934 13 H -0.048553 14 H -0.102813 15 H -0.057252 16 H -0.104785 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.403405 2 C 0.194304 3 C 0.202376 4 N -0.389557 5 C 0.202107 6 C 0.194176 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.1350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2693 Y= 0.0003 Z= 0.0011 Tot= 0.2693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4699 YY= -35.7554 ZZ= -41.6308 XY= 0.0303 XZ= -2.9017 YZ= -0.0389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4822 YY= 1.1966 ZZ= -4.6788 XY= 0.0303 XZ= -2.9017 YZ= -0.0389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4874 YYY= 0.0004 ZZZ= 0.0462 XYY= -0.5718 XXY= 0.0031 XXZ= -0.0072 XZZ= -0.1762 YZZ= 0.0012 YYZ= -0.0483 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3496 YYYY= -317.5529 ZZZZ= -88.5637 XXXY= 0.6818 XXXZ= -3.0310 YYYX= 0.2011 YYYZ= 0.1539 ZZZX= -4.0733 ZZZY= -0.0546 XXYY= -100.9315 XXZZ= -72.2098 YYZZ= -69.2133 XXYZ= -0.1444 YYXZ= 3.8674 ZZXY= -0.0377 N-N= 2.618649786428D+02 E-N=-1.145523936956D+03 KE= 2.653441593080D+02 Exact polarizability: 56.064 -0.066 60.946 -0.223 -0.003 47.398 Approx polarizability: 73.477 -0.062 78.043 2.285 0.031 70.393 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000555742 -0.000011007 0.000379440 2 6 -0.000441172 0.000097597 -0.000149238 3 6 -0.000393372 -0.000183285 0.000002711 4 7 0.000622956 -0.000002763 0.000317232 5 6 -0.000398522 0.000221114 0.000001811 6 6 -0.000418876 -0.000113047 -0.000141464 7 1 0.000092608 0.000002932 -0.000377034 8 1 0.000071176 0.000128659 0.000113760 9 1 0.000059570 -0.000069700 -0.000035509 10 1 0.000047461 -0.000131486 0.000099256 11 1 0.000015327 0.000073713 -0.000040567 12 1 0.000003921 0.000001982 -0.000309744 13 1 0.000038135 0.000125231 0.000097767 14 1 0.000016839 -0.000075396 -0.000035867 15 1 0.000077313 -0.000133600 0.000118698 16 1 0.000050892 0.000069057 -0.000041252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622956 RMS 0.000213159 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.8649786428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 261.8649786428 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) = -267.927716478 A.U. after 8 cycles Convg = 0.3630D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 54.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31400 -14.30818 -10.20061 -10.20053 -10.19732 Alpha occ. eigenvalues -- -10.19724 -0.92051 -0.86608 -0.75076 -0.66502 Alpha occ. eigenvalues -- -0.62312 -0.54674 -0.51839 -0.46346 -0.44794 Alpha occ. eigenvalues -- -0.43205 -0.41728 -0.39811 -0.38047 -0.34161 Alpha occ. eigenvalues -- -0.32872 -0.32038 -0.21978 -0.21285 Alpha virt. eigenvalues -- 0.07983 0.10989 0.13733 0.13747 0.14822 Alpha virt. eigenvalues -- 0.17013 0.17498 0.18656 0.18672 0.18976 Alpha virt. eigenvalues -- 0.22307 0.22636 0.24220 0.25882 0.27939 Alpha virt. eigenvalues -- 0.29161 0.52676 0.56073 0.56302 0.58268 Alpha virt. eigenvalues -- 0.58487 0.59412 0.59915 0.64464 0.64880 Alpha virt. eigenvalues -- 0.67950 0.75872 0.79328 0.79439 0.81977 Alpha virt. eigenvalues -- 0.83250 0.84383 0.85298 0.86879 0.90762 Alpha virt. eigenvalues -- 0.91077 0.92837 0.94991 0.96231 0.97416 Alpha virt. eigenvalues -- 0.98273 1.03236 1.03890 1.13913 1.25324 Alpha virt. eigenvalues -- 1.29577 1.37665 1.44070 1.44087 1.51324 Alpha virt. eigenvalues -- 1.58761 1.61203 1.74209 1.75029 1.76188 Alpha virt. eigenvalues -- 1.80235 1.92134 1.94418 1.94497 2.00010 Alpha virt. eigenvalues -- 2.00499 2.06580 2.08923 2.09880 2.17761 Alpha virt. eigenvalues -- 2.20589 2.26703 2.28534 2.34234 2.39209 Alpha virt. eigenvalues -- 2.43736 2.44809 2.46815 2.49111 2.63675 Alpha virt. eigenvalues -- 2.68179 2.69584 2.77443 2.79950 2.81863 Alpha virt. eigenvalues -- 3.86902 3.97495 4.21291 4.33129 4.48804 Alpha virt. eigenvalues -- 4.53937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.883711 0.324772 -0.051120 -0.009820 -0.051142 0.324715 2 C 0.324772 4.910008 0.382652 -0.050450 -0.017187 -0.044908 3 C -0.051120 0.382652 4.920765 0.322811 -0.045065 -0.017191 4 N -0.009820 -0.050450 0.322811 6.894721 0.322770 -0.050415 5 C -0.051142 -0.017187 -0.045065 0.322770 4.920663 0.382654 6 C 0.324715 -0.044908 -0.017191 -0.050415 0.382654 4.910066 7 H 0.309659 -0.036396 0.005939 -0.000006 0.005940 -0.036396 8 H -0.038533 0.369482 -0.026622 0.004056 0.000007 0.005984 9 H -0.052994 0.352414 -0.048187 -0.001077 -0.000297 -0.006558 10 H 0.004091 -0.026332 0.366451 -0.039397 0.006034 -0.000012 11 H -0.000440 -0.046859 0.351629 -0.053916 -0.006241 -0.000373 12 H -0.000015 0.006032 -0.037538 0.305259 -0.037536 0.006031 13 H 0.004091 -0.000013 0.006034 -0.039388 0.366519 -0.026337 14 H -0.000442 -0.000372 -0.006251 -0.053917 0.351687 -0.046854 15 H -0.038515 0.005983 0.000007 0.004053 -0.026598 0.369545 16 H -0.052997 -0.006568 -0.000295 -0.001078 -0.048183 0.352462 7 8 9 10 11 12 1 N 0.309659 -0.038533 -0.052994 0.004091 -0.000440 -0.000015 2 C -0.036396 0.369482 0.352414 -0.026332 -0.046859 0.006032 3 C 0.005939 -0.026622 -0.048187 0.366451 0.351629 -0.037538 4 N -0.000006 0.004056 -0.001077 -0.039397 -0.053916 0.305259 5 C 0.005940 0.000007 -0.000297 0.006034 -0.006241 -0.037536 6 C -0.036396 0.005984 -0.006558 -0.000012 -0.000373 0.006031 7 H 0.466193 -0.003959 -0.004185 -0.000207 -0.000271 0.000035 8 H -0.003959 0.599223 -0.042442 -0.001838 -0.002111 -0.000213 9 H -0.004185 -0.042442 0.662675 -0.001920 0.007783 -0.000280 10 H -0.000207 -0.001838 -0.001920 0.613110 -0.043478 -0.004076 11 H -0.000271 -0.002111 0.007783 -0.043478 0.665879 -0.004469 12 H 0.000035 -0.000213 -0.000280 -0.004076 -0.004469 0.487906 13 H -0.000207 0.000007 0.000064 -0.000193 -0.000167 -0.004077 14 H -0.000270 0.000055 0.000480 -0.000167 0.013344 -0.004467 15 H -0.003957 -0.000184 -0.000178 0.000007 0.000055 -0.000213 16 H -0.004183 -0.000178 0.013384 0.000064 0.000480 -0.000279 13 14 15 16 1 N 0.004091 -0.000442 -0.038515 -0.052997 2 C -0.000013 -0.000372 0.005983 -0.006568 3 C 0.006034 -0.006251 0.000007 -0.000295 4 N -0.039388 -0.053917 0.004053 -0.001078 5 C 0.366519 0.351687 -0.026598 -0.048183 6 C -0.026337 -0.046854 0.369545 0.352462 7 H -0.000207 -0.000270 -0.003957 -0.004183 8 H 0.000007 0.000055 -0.000184 -0.000178 9 H 0.000064 0.000480 -0.000178 0.013384 10 H -0.000193 -0.000167 0.000007 0.000064 11 H -0.000167 0.013344 0.000055 0.000480 12 H -0.004077 -0.004467 -0.000213 -0.000279 13 H 0.612796 -0.043447 -0.001838 -0.001919 14 H -0.043447 0.665745 -0.002112 0.007780 15 H -0.001838 -0.002112 0.598845 -0.042407 16 H -0.001919 0.007780 -0.042407 0.662531 Mulliken atomic charges: 1 1 N -0.555021 2 C -0.122259 3 C -0.124017 4 N -0.554206 5 C -0.124025 6 C -0.122413 7 H 0.302271 8 H 0.137265 9 H 0.121318 10 H 0.127862 11 H 0.119153 12 H 0.287898 13 H 0.128074 14 H 0.119209 15 H 0.137507 16 H 0.121387 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.252751 2 C 0.136324 3 C 0.122998 4 N -0.266309 5 C 0.123257 6 C 0.136481 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.496491 2 C 0.353472 3 C 0.356212 4 N -0.491579 5 C 0.356086 6 C 0.353408 7 H 0.106934 8 H -0.048553 9 H -0.102813 10 H -0.057251 11 H -0.104785 12 H 0.088174 13 H -0.057064 14 H -0.104718 15 H -0.048323 16 H -0.102709 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.389557 2 C 0.202107 3 C 0.194176 4 N -0.403405 5 C 0.194304 6 C 0.202376 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.1350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2693 Y= -0.0003 Z= -0.0011 Tot= 0.2693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4699 YY= -35.7554 ZZ= -41.6308 XY= 0.0303 XZ= -2.9017 YZ= -0.0389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4822 YY= 1.1966 ZZ= -4.6788 XY= 0.0303 XZ= -2.9017 YZ= -0.0389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4874 YYY= -0.0004 ZZZ= -0.0462 XYY= 0.5718 XXY= -0.0031 XXZ= 0.0071 XZZ= 0.1762 YZZ= -0.0012 YYZ= 0.0483 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3496 YYYY= -317.5529 ZZZZ= -88.5637 XXXY= 0.6818 XXXZ= -3.0310 YYYX= 0.2011 YYYZ= 0.1539 ZZZX= -4.0733 ZZZY= -0.0546 XXYY= -100.9315 XXZZ= -72.2098 YYZZ= -69.2133 XXYZ= -0.1444 YYXZ= 3.8674 ZZXY= -0.0377 N-N= 2.618649786428D+02 E-N=-1.145523936953D+03 KE= 2.653441593121D+02 Exact polarizability: 56.064 -0.066 60.946 -0.223 -0.003 47.398 Approx polarizability: 73.477 -0.062 78.043 2.285 0.031 70.393 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000622860 0.000003042 -0.000317184 2 6 0.000398504 -0.000221304 -0.000002091 3 6 0.000418857 0.000112718 0.000141822 4 7 -0.000555645 0.000011287 -0.000379393 5 6 0.000441156 -0.000097788 0.000148962 6 6 0.000393352 0.000182956 -0.000002348 7 1 -0.000003954 -0.000001794 0.000309777 8 1 -0.000038199 -0.000125338 -0.000097804 9 1 -0.000016734 0.000075398 0.000035645 10 1 -0.000077231 0.000133706 -0.000118724 11 1 -0.000051041 -0.000069006 0.000041377 12 1 -0.000092642 -0.000002744 0.000377067 13 1 -0.000071241 -0.000128766 -0.000113796 14 1 -0.000059465 0.000069702 0.000035283 15 1 -0.000047379 0.000131594 -0.000099282 16 1 -0.000015476 -0.000073663 0.000040689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622860 RMS 0.000213147 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.8649786428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 261.8649786428 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) = -267.927725204 A.U. after 8 cycles Convg = 0.4205D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 54.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31113 -14.31106 -10.20183 -10.20161 -10.19624 Alpha occ. eigenvalues -- -10.19602 -0.92041 -0.86620 -0.75078 -0.66495 Alpha occ. eigenvalues -- -0.62320 -0.54673 -0.51835 -0.46361 -0.44772 Alpha occ. eigenvalues -- -0.43211 -0.41728 -0.39828 -0.38049 -0.34149 Alpha occ. eigenvalues -- -0.32875 -0.32031 -0.21861 -0.21401 Alpha virt. eigenvalues -- 0.08039 0.10938 0.13385 0.14148 0.14758 Alpha virt. eigenvalues -- 0.16875 0.17671 0.18328 0.18937 0.18997 Alpha virt. eigenvalues -- 0.22433 0.22488 0.24217 0.25903 0.27976 Alpha virt. eigenvalues -- 0.29140 0.52666 0.56063 0.56285 0.58272 Alpha virt. eigenvalues -- 0.58504 0.59413 0.59930 0.64444 0.64893 Alpha virt. eigenvalues -- 0.67956 0.75885 0.79229 0.79534 0.81971 Alpha virt. eigenvalues -- 0.83207 0.84475 0.85188 0.86926 0.90775 Alpha virt. eigenvalues -- 0.91068 0.92848 0.95012 0.96271 0.97329 Alpha virt. eigenvalues -- 0.98294 1.03234 1.03895 1.13911 1.25324 Alpha virt. eigenvalues -- 1.29575 1.37665 1.44070 1.44091 1.51322 Alpha virt. eigenvalues -- 1.58758 1.61203 1.74208 1.75032 1.76186 Alpha virt. eigenvalues -- 1.80236 1.92135 1.94359 1.94556 2.00027 Alpha virt. eigenvalues -- 2.00481 2.06580 2.08924 2.09879 2.17762 Alpha virt. eigenvalues -- 2.20589 2.26700 2.28533 2.34231 2.39214 Alpha virt. eigenvalues -- 2.43745 2.44804 2.46811 2.49111 2.63679 Alpha virt. eigenvalues -- 2.68163 2.69596 2.77436 2.79976 2.81843 Alpha virt. eigenvalues -- 3.86910 3.97487 4.21288 4.33136 4.48787 Alpha virt. eigenvalues -- 4.53950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.889273 0.325564 -0.051019 -0.009815 -0.050549 0.321863 2 C 0.325564 4.916206 0.382721 -0.051057 -0.017184 -0.045000 3 C -0.051019 0.382721 4.916143 0.325579 -0.044997 -0.017188 4 N -0.009815 -0.051057 0.325579 6.889126 0.321900 -0.050530 5 C -0.050549 -0.017184 -0.044997 0.321900 4.914482 0.382844 6 C 0.321863 -0.045000 -0.017188 -0.050530 0.382844 4.914700 7 H 0.307522 -0.037029 0.005991 -0.000010 0.005984 -0.036907 8 H -0.039451 0.365434 -0.026819 0.004147 -0.000001 0.006029 9 H -0.053384 0.350042 -0.047700 -0.000689 -0.000369 -0.006025 10 H 0.004145 -0.026808 0.365479 -0.039435 0.006027 -0.000001 11 H -0.000697 -0.047718 0.350047 -0.053372 -0.006029 -0.000367 12 H -0.000010 0.005991 -0.037015 0.307582 -0.036891 0.005981 13 H 0.004001 -0.000004 0.005987 -0.038459 0.370418 -0.026152 14 H -0.000830 -0.000302 -0.006773 -0.053519 0.354018 -0.047357 15 H -0.038466 0.005987 -0.000004 0.004000 -0.026134 0.370381 16 H -0.053532 -0.006769 -0.000303 -0.000822 -0.047340 0.354003 7 8 9 10 11 12 1 N 0.307522 -0.039451 -0.053384 0.004145 -0.000697 -0.000010 2 C -0.037029 0.365434 0.350042 -0.026808 -0.047718 0.005991 3 C 0.005991 -0.026819 -0.047700 0.365479 0.350047 -0.037015 4 N -0.000010 0.004147 -0.000689 -0.039435 -0.053372 0.307582 5 C 0.005984 -0.000001 -0.000369 0.006027 -0.006029 -0.036891 6 C -0.036907 0.006029 -0.006025 -0.000001 -0.000367 0.005981 7 H 0.477036 -0.004046 -0.004398 -0.000214 -0.000279 0.000035 8 H -0.004046 0.619203 -0.044214 -0.001846 -0.002003 -0.000214 9 H -0.004398 -0.044214 0.669477 -0.002007 0.007904 -0.000279 10 H -0.000214 -0.001846 -0.002007 0.618975 -0.044198 -0.004043 11 H -0.000279 -0.002003 0.007904 -0.044198 0.669430 -0.004394 12 H 0.000035 -0.000214 -0.000279 -0.004043 -0.004394 0.476744 13 H -0.000206 0.000007 0.000058 -0.000188 -0.000175 -0.003989 14 H -0.000272 0.000062 0.000480 -0.000171 0.013365 -0.004254 15 H -0.003990 -0.000188 -0.000175 0.000007 0.000058 -0.000206 16 H -0.004258 -0.000170 0.013365 0.000061 0.000480 -0.000271 13 14 15 16 1 N 0.004001 -0.000830 -0.038466 -0.053532 2 C -0.000004 -0.000302 0.005987 -0.006769 3 C 0.005987 -0.006773 -0.000004 -0.000303 4 N -0.038459 -0.053519 0.004000 -0.000822 5 C 0.370418 0.354018 -0.026134 -0.047340 6 C -0.026152 -0.047357 0.370381 0.354003 7 H -0.000206 -0.000272 -0.003990 -0.004258 8 H 0.000007 0.000062 -0.000188 -0.000170 9 H 0.000058 0.000480 -0.000175 0.013365 10 H -0.000188 -0.000171 0.000007 0.000061 11 H -0.000175 0.013365 0.000058 0.000480 12 H -0.003989 -0.004254 -0.000206 -0.000271 13 H 0.593044 -0.041693 -0.001829 -0.002025 14 H -0.041693 0.659009 -0.002024 0.007660 15 H -0.001829 -0.002024 0.593190 -0.041705 16 H -0.002025 0.007660 -0.041705 0.659047 Mulliken atomic charges: 1 1 N -0.554616 2 C -0.120075 3 C -0.120128 4 N -0.554627 5 C -0.126180 6 C -0.126276 7 H 0.295040 8 H 0.124071 9 H 0.117913 10 H 0.124214 11 H 0.117948 12 H 0.295232 13 H 0.141206 14 H 0.122601 15 H 0.141097 16 H 0.122579 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.259576 2 C 0.121909 3 C 0.122035 4 N -0.259395 5 C 0.137627 6 C 0.137400 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.494077 2 C 0.358504 3 C 0.358496 4 N -0.494145 5 C 0.351144 6 C 0.351211 7 H 0.097524 8 H -0.060706 9 H -0.106998 10 H -0.060566 11 H -0.106953 12 H 0.097775 13 H -0.044976 14 H -0.100578 15 H -0.045069 16 H -0.100587 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.396553 2 C 0.190800 3 C 0.190977 4 N -0.396369 5 C 0.205590 6 C 0.205555 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.1353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.2927 Z= 0.0000 Tot= 0.2927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4677 YY= -35.7576 ZZ= -41.6312 XY= 0.0303 XZ= -2.9018 YZ= -0.0390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4844 YY= 1.1946 ZZ= -4.6790 XY= 0.0303 XZ= -2.9018 YZ= -0.0390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= -1.7432 ZZZ= 0.0006 XYY= 0.0003 XXY= -0.5764 XXZ= 0.0008 XZZ= 0.0012 YZZ= -0.2671 YYZ= -0.0016 XYZ= -0.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3230 YYYY= -317.5743 ZZZZ= -88.5658 XXXY= 0.6821 XXXZ= -3.0315 YYYX= 0.2008 YYYZ= 0.1537 ZZZX= -4.0729 ZZZY= -0.0547 XXYY= -100.9355 XXZZ= -72.2090 YYZZ= -69.2158 XXYZ= -0.1444 YYXZ= 3.8665 ZZXY= -0.0377 N-N= 2.618649786428D+02 E-N=-1.145523910505D+03 KE= 2.653441588455D+02 Exact polarizability: 56.059 -0.066 60.951 -0.221 -0.003 47.399 Approx polarizability: 73.467 -0.062 78.053 2.289 0.031 70.396 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000028402 0.001106113 0.000033178 2 6 0.000334646 -0.000899195 0.000074288 3 6 -0.000331994 -0.000885766 -0.000079742 4 7 0.000014679 0.001113768 -0.000023817 5 6 0.000393020 -0.000766153 0.000224661 6 6 -0.000372963 -0.000807458 -0.000222984 7 1 0.000027326 -0.000125123 -0.000035227 8 1 0.000171834 0.000285365 0.000131150 9 1 -0.000088522 0.000081820 -0.000204526 10 1 -0.000175568 0.000276459 -0.000129895 11 1 0.000090987 0.000086057 0.000204007 12 1 -0.000022656 -0.000125854 0.000026082 13 1 0.000139753 0.000260294 0.000112545 14 1 -0.000132124 0.000070151 -0.000200823 15 1 -0.000147225 0.000253855 -0.000108107 16 1 0.000127210 0.000075666 0.000199210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113768 RMS 0.000372192 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.8649786428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 261.8649786428 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) = -267.927725208 A.U. after 8 cycles Convg = 0.4205D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 54.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31113 -14.31106 -10.20183 -10.20161 -10.19624 Alpha occ. eigenvalues -- -10.19602 -0.92041 -0.86620 -0.75078 -0.66495 Alpha occ. eigenvalues -- -0.62320 -0.54673 -0.51835 -0.46361 -0.44772 Alpha occ. eigenvalues -- -0.43211 -0.41728 -0.39828 -0.38049 -0.34149 Alpha occ. eigenvalues -- -0.32875 -0.32031 -0.21861 -0.21401 Alpha virt. eigenvalues -- 0.08039 0.10938 0.13385 0.14148 0.14758 Alpha virt. eigenvalues -- 0.16875 0.17671 0.18328 0.18937 0.18997 Alpha virt. eigenvalues -- 0.22433 0.22488 0.24217 0.25903 0.27976 Alpha virt. eigenvalues -- 0.29140 0.52666 0.56063 0.56285 0.58272 Alpha virt. eigenvalues -- 0.58504 0.59413 0.59930 0.64444 0.64893 Alpha virt. eigenvalues -- 0.67956 0.75885 0.79229 0.79534 0.81971 Alpha virt. eigenvalues -- 0.83207 0.84475 0.85188 0.86926 0.90775 Alpha virt. eigenvalues -- 0.91068 0.92848 0.95012 0.96271 0.97329 Alpha virt. eigenvalues -- 0.98294 1.03234 1.03895 1.13911 1.25324 Alpha virt. eigenvalues -- 1.29575 1.37665 1.44070 1.44091 1.51322 Alpha virt. eigenvalues -- 1.58758 1.61203 1.74208 1.75032 1.76186 Alpha virt. eigenvalues -- 1.80236 1.92135 1.94359 1.94556 2.00027 Alpha virt. eigenvalues -- 2.00481 2.06580 2.08924 2.09879 2.17762 Alpha virt. eigenvalues -- 2.20589 2.26700 2.28533 2.34231 2.39214 Alpha virt. eigenvalues -- 2.43745 2.44804 2.46811 2.49111 2.63679 Alpha virt. eigenvalues -- 2.68163 2.69596 2.77436 2.79976 2.81843 Alpha virt. eigenvalues -- 3.86910 3.97487 4.21288 4.33136 4.48787 Alpha virt. eigenvalues -- 4.53950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.889126 0.321900 -0.050529 -0.009815 -0.051057 0.325579 2 C 0.321900 4.914481 0.382844 -0.050549 -0.017184 -0.044997 3 C -0.050529 0.382844 4.914700 0.321863 -0.045000 -0.017188 4 N -0.009815 -0.050549 0.321863 6.889273 0.325565 -0.051019 5 C -0.051057 -0.017184 -0.045000 0.325565 4.916207 0.382721 6 C 0.325579 -0.044997 -0.017188 -0.051019 0.382721 4.916143 7 H 0.307582 -0.036891 0.005981 -0.000010 0.005991 -0.037015 8 H -0.038459 0.370418 -0.026152 0.004001 -0.000004 0.005987 9 H -0.053519 0.354019 -0.047357 -0.000830 -0.000302 -0.006773 10 H 0.004000 -0.026134 0.370381 -0.038466 0.005987 -0.000004 11 H -0.000822 -0.047340 0.354004 -0.053532 -0.006769 -0.000303 12 H -0.000010 0.005984 -0.036907 0.307522 -0.037029 0.005991 13 H 0.004147 -0.000001 0.006029 -0.039451 0.365434 -0.026819 14 H -0.000689 -0.000369 -0.006025 -0.053384 0.350042 -0.047700 15 H -0.039435 0.006027 -0.000001 0.004145 -0.026808 0.365479 16 H -0.053372 -0.006029 -0.000367 -0.000697 -0.047718 0.350047 7 8 9 10 11 12 1 N 0.307582 -0.038459 -0.053519 0.004000 -0.000822 -0.000010 2 C -0.036891 0.370418 0.354019 -0.026134 -0.047340 0.005984 3 C 0.005981 -0.026152 -0.047357 0.370381 0.354004 -0.036907 4 N -0.000010 0.004001 -0.000830 -0.038466 -0.053532 0.307522 5 C 0.005991 -0.000004 -0.000302 0.005987 -0.006769 -0.037029 6 C -0.037015 0.005987 -0.006773 -0.000004 -0.000303 0.005991 7 H 0.476744 -0.003989 -0.004254 -0.000206 -0.000271 0.000035 8 H -0.003989 0.593044 -0.041694 -0.001829 -0.002025 -0.000206 9 H -0.004254 -0.041694 0.659009 -0.002024 0.007660 -0.000272 10 H -0.000206 -0.001829 -0.002024 0.593189 -0.041705 -0.003990 11 H -0.000271 -0.002025 0.007660 -0.041705 0.659047 -0.004258 12 H 0.000035 -0.000206 -0.000272 -0.003990 -0.004258 0.477036 13 H -0.000214 0.000007 0.000062 -0.000188 -0.000170 -0.004046 14 H -0.000279 0.000058 0.000480 -0.000175 0.013365 -0.004398 15 H -0.004043 -0.000188 -0.000171 0.000007 0.000061 -0.000214 16 H -0.004394 -0.000175 0.013365 0.000058 0.000480 -0.000279 13 14 15 16 1 N 0.004147 -0.000689 -0.039435 -0.053372 2 C -0.000001 -0.000369 0.006027 -0.006029 3 C 0.006029 -0.006025 -0.000001 -0.000367 4 N -0.039451 -0.053384 0.004145 -0.000697 5 C 0.365434 0.350042 -0.026808 -0.047718 6 C -0.026819 -0.047700 0.365479 0.350047 7 H -0.000214 -0.000279 -0.004043 -0.004394 8 H 0.000007 0.000058 -0.000188 -0.000175 9 H 0.000062 0.000480 -0.000171 0.013365 10 H -0.000188 -0.000175 0.000007 0.000058 11 H -0.000170 0.013365 0.000061 0.000480 12 H -0.004046 -0.004398 -0.000214 -0.000279 13 H 0.619203 -0.044214 -0.001846 -0.002003 14 H -0.044214 0.669477 -0.002007 0.007904 15 H -0.001846 -0.002007 0.618976 -0.044198 16 H -0.002003 0.007904 -0.044198 0.669429 Mulliken atomic charges: 1 1 N -0.554627 2 C -0.126180 3 C -0.126277 4 N -0.554616 5 C -0.120075 6 C -0.120128 7 H 0.295232 8 H 0.141206 9 H 0.122601 10 H 0.141097 11 H 0.122579 12 H 0.295040 13 H 0.124071 14 H 0.117913 15 H 0.124214 16 H 0.117948 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.259395 2 C 0.137628 3 C 0.137400 4 N -0.259576 5 C 0.121908 6 C 0.122035 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.494144 2 C 0.351145 3 C 0.351211 4 N -0.494077 5 C 0.358504 6 C 0.358496 7 H 0.097776 8 H -0.044976 9 H -0.100579 10 H -0.045068 11 H -0.100588 12 H 0.097524 13 H -0.060706 14 H -0.106997 15 H -0.060566 16 H -0.106953 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.396369 2 C 0.205590 3 C 0.205555 4 N -0.396553 5 C 0.190800 6 C 0.190977 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.1353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.2927 Z= 0.0000 Tot= 0.2927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4677 YY= -35.7576 ZZ= -41.6312 XY= 0.0303 XZ= -2.9017 YZ= -0.0390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4844 YY= 1.1946 ZZ= -4.6790 XY= 0.0303 XZ= -2.9017 YZ= -0.0390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0032 YYY= 1.7432 ZZZ= -0.0006 XYY= -0.0003 XXY= 0.5764 XXZ= -0.0009 XZZ= -0.0012 YZZ= 0.2671 YYZ= 0.0016 XYZ= 0.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3230 YYYY= -317.5743 ZZZZ= -88.5658 XXXY= 0.6821 XXXZ= -3.0315 YYYX= 0.2008 YYYZ= 0.1537 ZZZX= -4.0729 ZZZY= -0.0547 XXYY= -100.9355 XXZZ= -72.2090 YYZZ= -69.2158 XXYZ= -0.1444 YYXZ= 3.8665 ZZXY= -0.0377 N-N= 2.618649786428D+02 E-N=-1.145523910528D+03 KE= 2.653441588479D+02 Exact polarizability: 56.059 -0.066 60.951 -0.221 -0.003 47.399 Approx polarizability: 73.467 -0.062 78.053 2.289 0.031 70.396 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000014583 -0.001113489 0.000023865 2 6 -0.000393037 0.000765965 -0.000224939 3 6 0.000372943 0.000807128 0.000223345 4 7 0.000028499 -0.001105833 -0.000033130 5 6 -0.000334663 0.000899002 -0.000074566 6 6 0.000331975 0.000885438 0.000080103 7 1 0.000022623 0.000126042 -0.000026050 8 1 -0.000139817 -0.000260400 -0.000112583 9 1 0.000132229 -0.000070150 0.000200600 10 1 0.000147306 -0.000253747 0.000108082 11 1 -0.000127358 -0.000075616 -0.000199088 12 1 -0.000027358 0.000125311 0.000035260 13 1 -0.000171900 -0.000285473 -0.000131185 14 1 0.000088627 -0.000081816 0.000204300 15 1 0.000175650 -0.000276353 0.000129869 16 1 -0.000091136 -0.000086006 -0.000203884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113489 RMS 0.000372119 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.8649786428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 261.8649786428 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) = -267.927701018 A.U. after 8 cycles Convg = 0.7631D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 54.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31110 -14.31108 -10.19948 -10.19947 -10.19838 Alpha occ. eigenvalues -- -10.19837 -0.92039 -0.86619 -0.75074 -0.66499 Alpha occ. eigenvalues -- -0.62314 -0.54676 -0.51830 -0.46344 -0.44789 Alpha occ. eigenvalues -- -0.43209 -0.41729 -0.39815 -0.38044 -0.34159 Alpha occ. eigenvalues -- -0.32881 -0.32041 -0.21861 -0.21402 Alpha virt. eigenvalues -- 0.08055 0.10941 0.13745 0.13750 0.14825 Alpha virt. eigenvalues -- 0.16981 0.17540 0.18538 0.18671 0.19063 Alpha virt. eigenvalues -- 0.22423 0.22502 0.24219 0.25882 0.27967 Alpha virt. eigenvalues -- 0.29135 0.52679 0.56076 0.56309 0.58271 Alpha virt. eigenvalues -- 0.58492 0.59405 0.59913 0.64460 0.64884 Alpha virt. eigenvalues -- 0.67942 0.75884 0.79339 0.79427 0.81972 Alpha virt. eigenvalues -- 0.83246 0.84436 0.85240 0.86887 0.90775 Alpha virt. eigenvalues -- 0.91089 0.92824 0.95020 0.96293 0.97322 Alpha virt. eigenvalues -- 0.98259 1.03235 1.03893 1.13911 1.25323 Alpha virt. eigenvalues -- 1.29576 1.37666 1.44070 1.44091 1.51321 Alpha virt. eigenvalues -- 1.58760 1.61202 1.74209 1.75031 1.76189 Alpha virt. eigenvalues -- 1.80235 1.92135 1.94421 1.94495 2.00027 Alpha virt. eigenvalues -- 2.00481 2.06581 2.08923 2.09879 2.17761 Alpha virt. eigenvalues -- 2.20589 2.26701 2.28534 2.34235 2.39209 Alpha virt. eigenvalues -- 2.43745 2.44809 2.46806 2.49109 2.63679 Alpha virt. eigenvalues -- 2.68178 2.69581 2.77440 2.79976 2.81837 Alpha virt. eigenvalues -- 3.86910 3.97488 4.21292 4.33131 4.48802 Alpha virt. eigenvalues -- 4.53936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.897111 0.322344 -0.050911 -0.009814 -0.050940 0.322335 2 C 0.322344 4.913438 0.382806 -0.050663 -0.017184 -0.044765 3 C -0.050911 0.382806 4.917136 0.325210 -0.045177 -0.017188 4 N -0.009814 -0.050663 0.325210 6.881124 0.325220 -0.050635 5 C -0.050940 -0.017184 -0.045177 0.325220 4.917057 0.382806 6 C 0.322335 -0.044765 -0.017188 -0.050635 0.382806 4.913517 7 H 0.307827 -0.037021 0.006000 -0.000017 0.006002 -0.037022 8 H -0.039388 0.367096 -0.027006 0.004097 0.000009 0.005990 9 H -0.052871 0.356053 -0.046784 -0.000809 -0.000363 -0.005887 10 H 0.004048 -0.025958 0.368975 -0.038525 0.006027 -0.000014 11 H -0.000709 -0.048268 0.347778 -0.054028 -0.006945 -0.000306 12 H -0.000003 0.005972 -0.036897 0.307288 -0.036896 0.005971 13 H 0.004050 -0.000014 0.006027 -0.038530 0.368974 -0.025973 14 H -0.000709 -0.000306 -0.006945 -0.054027 0.347782 -0.048268 15 H -0.039383 0.005989 0.000009 0.004095 -0.026992 0.367097 16 H -0.052872 -0.005887 -0.000362 -0.000808 -0.046785 0.356048 7 8 9 10 11 12 1 N 0.307827 -0.039388 -0.052871 0.004048 -0.000709 -0.000003 2 C -0.037021 0.367096 0.356053 -0.025958 -0.048268 0.005972 3 C 0.006000 -0.027006 -0.046784 0.368975 0.347778 -0.036897 4 N -0.000017 0.004097 -0.000809 -0.038525 -0.054028 0.307288 5 C 0.006002 0.000009 -0.000363 0.006027 -0.006945 -0.036896 6 C -0.037022 0.005990 -0.005887 -0.000014 -0.000306 0.005971 7 H 0.475906 -0.004042 -0.004221 -0.000207 -0.000285 0.000035 8 H -0.004042 0.610384 -0.042171 -0.001838 -0.001978 -0.000212 9 H -0.004221 -0.042171 0.648887 -0.002053 0.007780 -0.000266 10 H -0.000207 -0.001838 -0.002053 0.601528 -0.043716 -0.003992 11 H -0.000285 -0.001978 0.007780 -0.043716 0.679892 -0.004431 12 H 0.000035 -0.000212 -0.000266 -0.003992 -0.004431 0.477863 13 H -0.000207 0.000007 0.000058 -0.000185 -0.000179 -0.003993 14 H -0.000285 0.000062 0.000480 -0.000179 0.013936 -0.004431 15 H -0.004041 -0.000192 -0.000166 0.000007 0.000062 -0.000212 16 H -0.004221 -0.000166 0.012812 0.000058 0.000479 -0.000266 13 14 15 16 1 N 0.004050 -0.000709 -0.039383 -0.052872 2 C -0.000014 -0.000306 0.005989 -0.005887 3 C 0.006027 -0.006945 0.000009 -0.000362 4 N -0.038530 -0.054027 0.004095 -0.000808 5 C 0.368974 0.347782 -0.026992 -0.046785 6 C -0.025973 -0.048268 0.367097 0.356048 7 H -0.000207 -0.000285 -0.004041 -0.004221 8 H 0.000007 0.000062 -0.000192 -0.000166 9 H 0.000058 0.000480 -0.000166 0.012812 10 H -0.000185 -0.000179 0.000007 0.000058 11 H -0.000179 0.013936 0.000062 0.000479 12 H -0.003993 -0.004431 -0.000212 -0.000266 13 H 0.601565 -0.043718 -0.001838 -0.002052 14 H -0.043718 0.679896 -0.001979 0.007780 15 H -0.001838 -0.001979 0.610348 -0.042169 16 H -0.002052 0.007780 -0.042169 0.648882 Mulliken atomic charges: 1 1 N -0.560116 2 C -0.123632 3 C -0.122669 4 N -0.549175 5 C -0.122595 6 C -0.123706 7 H 0.295799 8 H 0.129349 9 H 0.129522 10 H 0.136024 11 H 0.110918 12 H 0.294469 13 H 0.136008 14 H 0.110911 15 H 0.129365 16 H 0.129529 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.264317 2 C 0.135239 3 C 0.124273 4 N -0.254707 5 C 0.124323 6 C 0.135188 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.496339 2 C 0.352099 3 C 0.357583 4 N -0.491922 5 C 0.357553 6 C 0.352129 7 H 0.098034 8 H -0.055070 9 H -0.095844 10 H -0.050508 11 H -0.111779 12 H 0.097264 13 H -0.050530 14 H -0.111797 15 H -0.055048 16 H -0.095825 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.398306 2 C 0.201186 3 C 0.195296 4 N -0.394658 5 C 0.195226 6 C 0.201256 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.1345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0000 Z= -0.2277 Tot= 0.2277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4673 YY= -35.7554 ZZ= -41.6327 XY= 0.0303 XZ= -2.9010 YZ= -0.0389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4845 YY= 1.1964 ZZ= -4.6809 XY= 0.0303 XZ= -2.9010 YZ= -0.0389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0423 YYY= -0.0022 ZZZ= -0.6914 XYY= -0.0547 XXY= 0.0009 XXZ= -0.3137 XZZ= 0.1580 YZZ= 0.0021 YYZ= -0.4702 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3202 YYYY= -317.5503 ZZZZ= -88.5751 XXXY= 0.6820 XXXZ= -3.0298 YYYX= 0.2009 YYYZ= 0.1539 ZZZX= -4.0694 ZZZY= -0.0546 XXYY= -100.9290 XXZZ= -72.2105 YYZZ= -69.2174 XXYZ= -0.1445 YYXZ= 3.8694 ZZXY= -0.0377 N-N= 2.618649786428D+02 E-N=-1.145523897439D+03 KE= 2.653441152818D+02 Exact polarizability: 56.058 -0.066 60.946 -0.222 -0.003 47.401 Approx polarizability: 73.465 -0.062 78.043 2.287 0.031 70.399 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000233181 -0.000000343 0.001128512 2 6 -0.000143601 0.000086878 -0.000819247 3 6 -0.000100273 -0.000192752 -0.000702424 4 7 0.000279200 0.000007481 0.001075796 5 6 -0.000095535 0.000216299 -0.000699182 6 6 -0.000131104 -0.000117266 -0.000815486 7 1 -0.000043260 -0.000000530 -0.000506840 8 1 0.000055564 0.000090024 -0.000020420 9 1 0.000000458 0.000021357 0.000460050 10 1 0.000034183 -0.000089128 -0.000037563 11 1 -0.000038851 -0.000013560 0.000488945 12 1 -0.000090222 -0.000001070 -0.000445397 13 1 0.000029813 0.000089473 -0.000035915 14 1 -0.000042851 0.000012434 0.000488229 15 1 0.000056107 -0.000087974 -0.000018753 16 1 -0.000002808 -0.000021323 0.000459695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128512 RMS 0.000366792 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.8649786428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 261.8649786428 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) = -267.927701017 A.U. after 8 cycles Convg = 0.7631D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 54.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31110 -14.31108 -10.19948 -10.19947 -10.19838 Alpha occ. eigenvalues -- -10.19837 -0.92039 -0.86619 -0.75074 -0.66499 Alpha occ. eigenvalues -- -0.62314 -0.54676 -0.51830 -0.46344 -0.44789 Alpha occ. eigenvalues -- -0.43209 -0.41729 -0.39815 -0.38044 -0.34159 Alpha occ. eigenvalues -- -0.32881 -0.32041 -0.21861 -0.21402 Alpha virt. eigenvalues -- 0.08055 0.10941 0.13745 0.13750 0.14825 Alpha virt. eigenvalues -- 0.16981 0.17540 0.18538 0.18671 0.19063 Alpha virt. eigenvalues -- 0.22423 0.22502 0.24219 0.25882 0.27967 Alpha virt. eigenvalues -- 0.29135 0.52679 0.56076 0.56309 0.58271 Alpha virt. eigenvalues -- 0.58492 0.59405 0.59913 0.64460 0.64884 Alpha virt. eigenvalues -- 0.67942 0.75884 0.79339 0.79427 0.81972 Alpha virt. eigenvalues -- 0.83246 0.84436 0.85240 0.86887 0.90775 Alpha virt. eigenvalues -- 0.91089 0.92824 0.95020 0.96293 0.97322 Alpha virt. eigenvalues -- 0.98259 1.03235 1.03893 1.13911 1.25323 Alpha virt. eigenvalues -- 1.29576 1.37666 1.44070 1.44091 1.51321 Alpha virt. eigenvalues -- 1.58760 1.61202 1.74209 1.75031 1.76189 Alpha virt. eigenvalues -- 1.80235 1.92135 1.94421 1.94495 2.00027 Alpha virt. eigenvalues -- 2.00481 2.06581 2.08923 2.09879 2.17761 Alpha virt. eigenvalues -- 2.20589 2.26701 2.28534 2.34235 2.39209 Alpha virt. eigenvalues -- 2.43745 2.44809 2.46806 2.49109 2.63679 Alpha virt. eigenvalues -- 2.68178 2.69581 2.77440 2.79976 2.81837 Alpha virt. eigenvalues -- 3.86910 3.97488 4.21292 4.33131 4.48802 Alpha virt. eigenvalues -- 4.53936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.881124 0.325220 -0.050635 -0.009814 -0.050664 0.325210 2 C 0.325220 4.917057 0.382806 -0.050940 -0.017184 -0.045177 3 C -0.050635 0.382806 4.913517 0.322334 -0.044765 -0.017188 4 N -0.009814 -0.050940 0.322334 6.897112 0.322344 -0.050911 5 C -0.050664 -0.017184 -0.044765 0.322344 4.913439 0.382806 6 C 0.325210 -0.045177 -0.017188 -0.050911 0.382806 4.917136 7 H 0.307288 -0.036896 0.005971 -0.000003 0.005972 -0.036898 8 H -0.038530 0.368974 -0.025973 0.004050 -0.000014 0.006027 9 H -0.054027 0.347782 -0.048268 -0.000709 -0.000306 -0.006945 10 H 0.004095 -0.026992 0.367097 -0.039383 0.005989 0.000009 11 H -0.000808 -0.046785 0.356049 -0.052872 -0.005887 -0.000362 12 H -0.000017 0.006002 -0.037022 0.307827 -0.037021 0.006000 13 H 0.004097 0.000009 0.005990 -0.039388 0.367096 -0.027006 14 H -0.000809 -0.000363 -0.005887 -0.052871 0.356053 -0.046784 15 H -0.038525 0.006027 -0.000014 0.004048 -0.025958 0.368975 16 H -0.054028 -0.006945 -0.000306 -0.000709 -0.048268 0.347777 7 8 9 10 11 12 1 N 0.307288 -0.038530 -0.054027 0.004095 -0.000808 -0.000017 2 C -0.036896 0.368974 0.347782 -0.026992 -0.046785 0.006002 3 C 0.005971 -0.025973 -0.048268 0.367097 0.356049 -0.037022 4 N -0.000003 0.004050 -0.000709 -0.039383 -0.052872 0.307827 5 C 0.005972 -0.000014 -0.000306 0.005989 -0.005887 -0.037021 6 C -0.036898 0.006027 -0.006945 0.000009 -0.000362 0.006000 7 H 0.477863 -0.003993 -0.004431 -0.000212 -0.000266 0.000035 8 H -0.003993 0.601564 -0.043718 -0.001837 -0.002052 -0.000207 9 H -0.004431 -0.043718 0.679897 -0.001979 0.007780 -0.000285 10 H -0.000212 -0.001837 -0.001979 0.610347 -0.042169 -0.004041 11 H -0.000266 -0.002052 0.007780 -0.042169 0.648882 -0.004221 12 H 0.000035 -0.000207 -0.000285 -0.004041 -0.004221 0.475906 13 H -0.000212 0.000007 0.000062 -0.000192 -0.000166 -0.004042 14 H -0.000266 0.000058 0.000480 -0.000166 0.012812 -0.004221 15 H -0.003992 -0.000185 -0.000179 0.000007 0.000058 -0.000207 16 H -0.004431 -0.000179 0.013936 0.000062 0.000479 -0.000285 13 14 15 16 1 N 0.004097 -0.000809 -0.038525 -0.054028 2 C 0.000009 -0.000363 0.006027 -0.006945 3 C 0.005990 -0.005887 -0.000014 -0.000306 4 N -0.039388 -0.052871 0.004048 -0.000709 5 C 0.367096 0.356053 -0.025958 -0.048268 6 C -0.027006 -0.046784 0.368975 0.347777 7 H -0.000212 -0.000266 -0.003992 -0.004431 8 H 0.000007 0.000058 -0.000185 -0.000179 9 H 0.000062 0.000480 -0.000179 0.013936 10 H -0.000192 -0.000166 0.000007 0.000062 11 H -0.000166 0.012812 0.000058 0.000479 12 H -0.004042 -0.004221 -0.000207 -0.000285 13 H 0.610384 -0.042171 -0.001838 -0.001977 14 H -0.042171 0.648887 -0.002053 0.007780 15 H -0.001838 -0.002053 0.601529 -0.043716 16 H -0.001977 0.007780 -0.043716 0.679892 Mulliken atomic charges: 1 1 N -0.549175 2 C -0.122595 3 C -0.123706 4 N -0.560116 5 C -0.123632 6 C -0.122669 7 H 0.294469 8 H 0.136008 9 H 0.110911 10 H 0.129365 11 H 0.129529 12 H 0.295799 13 H 0.129349 14 H 0.129522 15 H 0.136024 16 H 0.110918 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.254707 2 C 0.124324 3 C 0.135188 4 N -0.264317 5 C 0.135239 6 C 0.124273 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.491922 2 C 0.357553 3 C 0.352129 4 N -0.496339 5 C 0.352099 6 C 0.357583 7 H 0.097264 8 H -0.050530 9 H -0.111797 10 H -0.055048 11 H -0.095825 12 H 0.098034 13 H -0.055070 14 H -0.095843 15 H -0.050508 16 H -0.111779 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.394658 2 C 0.195226 3 C 0.201256 4 N -0.398306 5 C 0.201186 6 C 0.195296 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.1345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 0.0000 Z= 0.2277 Tot= 0.2277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4673 YY= -35.7554 ZZ= -41.6327 XY= 0.0303 XZ= -2.9010 YZ= -0.0389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4845 YY= 1.1964 ZZ= -4.6809 XY= 0.0303 XZ= -2.9010 YZ= -0.0389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0423 YYY= 0.0022 ZZZ= 0.6914 XYY= 0.0546 XXY= -0.0009 XXZ= 0.3137 XZZ= -0.1580 YZZ= -0.0021 YYZ= 0.4702 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3202 YYYY= -317.5503 ZZZZ= -88.5751 XXXY= 0.6820 XXXZ= -3.0298 YYYX= 0.2009 YYYZ= 0.1539 ZZZX= -4.0694 ZZZY= -0.0546 XXYY= -100.9290 XXZZ= -72.2105 YYZZ= -69.2174 XXYZ= -0.1445 YYXZ= 3.8694 ZZXY= -0.0377 N-N= 2.618649786428D+02 E-N=-1.145523897470D+03 KE= 2.653441152842D+02 Exact polarizability: 56.058 -0.066 60.946 -0.222 -0.003 47.401 Approx polarizability: 73.465 -0.062 78.043 2.287 0.031 70.399 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000279103 -0.000007202 -0.001075747 2 6 0.000095517 -0.000216490 0.000698904 3 6 0.000131083 0.000116937 0.000815847 4 7 -0.000233083 0.000000622 -0.001128465 5 6 0.000143586 -0.000087069 0.000818969 6 6 0.000100254 0.000192423 0.000702784 7 1 0.000090189 0.000001257 0.000445430 8 1 -0.000029878 -0.000089581 0.000035878 9 1 0.000042957 -0.000012430 -0.000488453 10 1 -0.000056025 0.000088081 0.000018727 11 1 0.000002660 0.000021373 -0.000459572 12 1 0.000043226 0.000000718 0.000506873 13 1 -0.000055629 -0.000090130 0.000020385 14 1 -0.000000354 -0.000021356 -0.000460274 15 1 -0.000034101 0.000089235 0.000037538 16 1 0.000038702 0.000013610 -0.000488822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128465 RMS 0.000366797 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.2538960833D-04 Isotropic polarizability= 54.80 Bohr**3. 1 2 3 1 0.560585D+02 2 -0.660504D-01 0.609456D+02 3 -0.222014D+00 -0.266823D-02 0.473982D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.0066950967D-09 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 4.0169163444D-04 Max difference in off-diagonal hyperpolarizabilities= 7.3132474854D-08 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 -0.903456D-04 K= 2 block: 1 2 1 -0.156549D-03 2 -0.439696D-04 0.370345D-04 K= 3 block: 1 2 3 1 -0.362463D-04 2 -0.125598D-04 0.103742D-04 3 0.523474D-04 0.126244D-03 0.880585D-04 Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0008 0.0011 2.0671 16.5100 22.6738 Low frequencies --- 260.8947 275.7125 414.5423 Diagonal vibrational polarizability: 8.4133769 3.3710192 9.8049405 Diagonal vibrational hyperpolarizability: 0.0001104 0.0000166 -0.0000767 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 -- 260.8947 275.7125 414.5406 Red. masses -- 2.1903 1.7922 2.1032 Frc consts -- 0.0878 0.0803 0.2129 IR Inten -- 8.0896 1.6110 0.0000 Raman Activ -- 0.0000 0.0000 0.8944 Depolar (P) -- 0.7498 0.3105 0.5226 Depolar (U) -- 0.8570 0.4739 0.6864 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.00 0.16 0.00 -0.05 0.00 0.07 0.00 0.12 2 6 0.03 -0.06 -0.08 0.04 0.02 0.12 -0.01 -0.11 -0.05 3 6 0.03 0.06 -0.08 -0.04 0.02 -0.12 0.01 -0.11 0.05 4 7 -0.06 0.00 0.16 0.00 -0.05 0.00 -0.07 0.00 -0.12 5 6 0.03 -0.06 -0.08 0.04 0.02 0.12 0.01 0.11 0.05 6 6 0.03 0.06 -0.08 -0.04 0.02 -0.12 -0.01 0.11 -0.05 7 1 -0.01 0.00 0.37 0.00 -0.04 0.00 0.06 0.00 0.02 8 1 0.05 0.01 -0.24 -0.04 -0.04 0.34 -0.03 0.01 -0.28 9 1 0.07 -0.29 -0.09 0.23 0.21 0.14 -0.11 -0.36 -0.07 10 1 0.05 -0.01 -0.24 0.04 -0.04 -0.34 0.03 0.01 0.28 11 1 0.06 0.29 -0.09 -0.23 0.20 -0.14 0.12 -0.36 0.07 12 1 -0.01 0.00 0.37 0.00 -0.04 0.00 -0.06 0.00 -0.02 13 1 0.05 0.01 -0.24 -0.04 -0.04 0.34 0.03 -0.01 0.28 14 1 0.07 -0.29 -0.09 0.23 0.21 0.14 0.11 0.36 0.07 15 1 0.05 -0.01 -0.24 0.04 -0.04 -0.34 -0.03 -0.01 -0.28 16 1 0.06 0.29 -0.09 -0.23 0.20 -0.14 -0.12 0.36 -0.07 4 5 6 A A A Frequencies -- 455.8557 469.8395 567.6116 Red. masses -- 2.9628 3.0476 1.4536 Frc consts -- 0.3627 0.3964 0.2759 IR Inten -- 0.0000 0.0000 76.4880 Raman Activ -- 1.1810 1.8367 0.0000 Depolar (P) -- 0.7490 0.7500 0.7232 Depolar (U) -- 0.8565 0.8571 0.8394 Atom AN X Y Z X Y Z X Y Z 1 7 0.24 0.00 -0.03 0.00 0.11 0.00 0.10 0.00 0.02 2 6 0.04 -0.05 0.08 0.14 0.13 -0.05 -0.04 -0.04 0.02 3 6 -0.04 -0.05 -0.08 0.14 -0.13 -0.04 -0.04 0.04 0.02 4 7 -0.24 0.00 0.03 0.00 -0.11 0.00 0.10 0.00 0.02 5 6 -0.04 0.05 -0.08 -0.14 -0.13 0.05 -0.04 -0.04 0.02 6 6 0.04 0.05 0.08 -0.14 0.13 0.04 -0.04 0.04 0.02 7 1 0.14 0.00 -0.45 0.00 -0.10 0.01 0.00 0.00 -0.44 8 1 -0.13 -0.01 0.21 -0.01 0.13 0.14 0.03 0.02 -0.21 9 1 0.15 0.09 0.09 0.30 0.26 -0.03 -0.21 -0.24 0.00 10 1 0.13 -0.01 -0.21 -0.01 -0.13 0.15 0.03 -0.02 -0.21 11 1 -0.15 0.08 -0.09 0.31 -0.25 -0.03 -0.22 0.23 0.00 12 1 -0.14 0.00 0.45 0.00 0.10 -0.01 0.00 0.00 -0.44 13 1 0.13 0.01 -0.21 0.01 -0.13 -0.14 0.03 0.02 -0.21 14 1 -0.15 -0.09 -0.09 -0.30 -0.26 0.03 -0.21 -0.24 0.00 15 1 -0.13 0.01 0.21 0.01 0.13 -0.15 0.03 -0.02 -0.21 16 1 0.15 -0.08 0.09 -0.31 0.25 0.03 -0.22 0.23 0.00 7 8 9 A A A Frequencies -- 784.9203 824.2284 852.8505 Red. masses -- 1.5711 1.7216 3.0297 Frc consts -- 0.5703 0.6891 1.2984 IR Inten -- 0.0000 171.2219 0.0000 Raman Activ -- 5.3507 0.0000 17.0729 Depolar (P) -- 0.7492 0.1884 0.1679 Depolar (U) -- 0.8566 0.3170 0.2876 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.09 0.03 0.00 0.12 0.14 0.00 0.04 2 6 0.04 -0.08 -0.01 -0.02 0.06 -0.06 0.11 0.14 -0.05 3 6 -0.03 -0.08 0.01 -0.02 -0.06 -0.06 -0.11 0.13 0.05 4 7 -0.01 0.00 0.09 0.03 0.00 0.12 -0.14 0.00 -0.04 5 6 -0.04 0.08 0.01 -0.02 0.06 -0.06 -0.11 -0.14 0.05 6 6 0.03 0.08 -0.01 -0.02 -0.06 -0.06 0.11 -0.13 -0.05 7 1 0.17 0.00 0.64 -0.09 0.00 -0.47 0.22 0.00 0.36 8 1 -0.06 -0.08 0.09 -0.19 0.07 0.12 0.23 0.14 -0.20 9 1 0.03 0.05 -0.01 0.24 0.09 -0.03 0.04 0.01 -0.06 10 1 0.06 -0.07 -0.09 -0.18 -0.07 0.12 -0.24 0.14 0.19 11 1 -0.04 0.05 0.01 0.25 -0.08 -0.03 -0.04 0.01 0.06 12 1 -0.17 0.00 -0.64 -0.09 0.00 -0.47 -0.22 0.00 -0.36 13 1 0.06 0.08 -0.09 -0.19 0.07 0.12 -0.23 -0.14 0.20 14 1 -0.03 -0.05 0.01 0.24 0.09 -0.03 -0.04 -0.01 0.06 15 1 -0.06 0.07 0.09 -0.18 -0.07 0.12 0.24 -0.14 -0.19 16 1 0.04 -0.05 -0.01 0.25 -0.08 -0.03 0.04 -0.01 -0.06 10 11 12 A A A Frequencies -- 877.8825 899.3848 955.6187 Red. masses -- 1.4645 2.3103 1.7113 Frc consts -- 0.6650 1.1010 0.9208 IR Inten -- 0.0000 0.9644 6.2672 Raman Activ -- 0.5831 0.0000 0.0000 Depolar (P) -- 0.7500 0.1840 0.7489 Depolar (U) -- 0.8571 0.3108 0.8564 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.06 0.00 0.00 -0.10 0.00 0.10 0.00 0.02 2 6 0.06 0.03 0.06 0.13 0.08 -0.04 -0.04 0.09 -0.02 3 6 0.06 -0.03 0.06 -0.13 0.07 0.04 -0.04 -0.09 -0.02 4 7 0.00 -0.06 0.00 0.00 -0.10 0.00 0.10 0.00 0.02 5 6 -0.06 -0.03 -0.06 0.13 0.08 -0.04 -0.04 0.09 -0.02 6 6 -0.06 0.03 -0.06 -0.13 0.07 0.04 -0.04 -0.09 -0.02 7 1 0.00 -0.04 0.00 0.00 -0.32 0.00 0.20 0.00 0.43 8 1 0.17 0.14 -0.29 0.37 -0.01 -0.15 -0.17 0.21 -0.13 9 1 -0.27 -0.20 0.03 0.09 -0.05 -0.05 -0.17 0.03 -0.02 10 1 0.17 -0.13 -0.29 -0.37 -0.02 0.15 -0.17 -0.22 -0.12 11 1 -0.27 0.19 0.03 -0.09 -0.05 0.05 -0.17 -0.03 -0.02 12 1 0.00 0.04 0.00 0.00 -0.32 0.00 0.20 0.00 0.43 13 1 -0.17 -0.14 0.29 0.37 -0.01 -0.15 -0.17 0.21 -0.13 14 1 0.27 0.20 -0.03 0.09 -0.05 -0.05 -0.17 0.03 -0.02 15 1 -0.17 0.13 0.29 -0.37 -0.02 0.15 -0.17 -0.22 -0.12 16 1 0.27 -0.19 -0.03 -0.09 -0.05 0.05 -0.17 -0.03 -0.02 13 14 15 A A A Frequencies -- 1070.5597 1089.0275 1104.4131 Red. masses -- 1.5897 1.6252 2.2420 Frc consts -- 1.0735 1.1356 1.6112 IR Inten -- 0.0000 1.9723 15.3727 Raman Activ -- 12.7070 0.0000 0.0000 Depolar (P) -- 0.7005 0.1761 0.7321 Depolar (U) -- 0.8239 0.2994 0.8453 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.00 0.03 0.00 -0.01 0.00 -0.11 0.00 0.02 2 6 -0.09 0.04 -0.02 0.00 0.02 0.12 0.06 0.13 0.02 3 6 0.09 0.04 0.02 0.00 0.02 -0.12 0.07 -0.13 0.02 4 7 -0.06 0.00 -0.03 0.00 -0.01 0.00 -0.11 0.00 0.02 5 6 0.09 -0.04 0.02 0.00 0.02 0.12 0.06 0.13 0.02 6 6 -0.09 -0.04 -0.02 0.00 0.02 -0.12 0.07 -0.13 0.02 7 1 0.10 0.00 0.23 0.00 0.13 0.00 -0.17 0.00 -0.26 8 1 -0.37 0.17 0.03 0.07 0.14 -0.24 0.26 0.14 -0.22 9 1 -0.15 0.13 -0.01 -0.07 -0.36 0.09 -0.20 -0.04 -0.01 10 1 0.36 0.18 -0.03 -0.08 0.14 0.24 0.26 -0.13 -0.22 11 1 0.15 0.13 0.01 0.08 -0.36 -0.09 -0.20 0.03 -0.01 12 1 -0.10 0.00 -0.23 0.00 0.13 0.00 -0.17 0.00 -0.26 13 1 0.37 -0.17 -0.03 0.07 0.14 -0.24 0.26 0.14 -0.22 14 1 0.15 -0.13 0.01 -0.07 -0.36 0.09 -0.20 -0.04 -0.01 15 1 -0.36 -0.18 0.03 -0.08 0.14 0.24 0.26 -0.13 -0.22 16 1 -0.15 -0.13 -0.01 0.08 -0.36 -0.09 -0.20 0.03 -0.01 16 17 18 A A A Frequencies -- 1144.4840 1154.7174 1163.1124 Red. masses -- 2.5501 2.1586 4.2642 Frc consts -- 1.9680 1.6958 3.3989 IR Inten -- 0.0000 0.0000 56.1577 Raman Activ -- 6.6176 2.8606 0.0000 Depolar (P) -- 0.7500 0.0918 0.0577 Depolar (U) -- 0.8571 0.1681 0.1091 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.18 0.00 0.00 0.00 0.09 0.00 0.22 0.00 2 6 0.04 -0.12 0.03 0.02 -0.03 -0.14 0.17 -0.12 0.00 3 6 0.04 0.12 0.03 -0.02 -0.03 0.14 -0.17 -0.13 0.00 4 7 0.00 -0.18 0.00 0.00 0.00 -0.09 0.00 0.22 0.00 5 6 -0.04 0.12 -0.03 -0.02 0.03 0.14 0.17 -0.12 0.00 6 6 -0.04 -0.12 -0.03 0.02 0.03 -0.14 -0.17 -0.13 0.00 7 1 -0.01 0.51 0.00 -0.04 0.00 -0.15 0.00 -0.01 0.00 8 1 0.12 -0.18 0.08 -0.07 -0.14 0.21 -0.14 0.08 -0.03 9 1 0.18 -0.02 0.04 0.21 0.29 -0.10 0.35 -0.17 -0.01 10 1 0.12 0.18 0.08 0.07 -0.14 -0.21 0.14 0.08 0.02 11 1 0.18 0.02 0.04 -0.22 0.29 0.10 -0.35 -0.18 0.01 12 1 0.01 -0.51 0.00 0.04 0.00 0.15 0.00 -0.01 0.00 13 1 -0.12 0.18 -0.08 0.07 0.14 -0.21 -0.14 0.08 -0.03 14 1 -0.18 0.02 -0.04 -0.21 -0.29 0.10 0.35 -0.17 -0.01 15 1 -0.12 -0.18 -0.08 -0.07 0.14 0.21 0.14 0.08 0.02 16 1 -0.18 -0.02 -0.04 0.22 -0.29 -0.10 -0.35 -0.18 0.01 19 20 21 A A A Frequencies -- 1216.9368 1226.2085 1307.9334 Red. masses -- 1.0758 1.0567 1.2403 Frc consts -- 0.9387 0.9361 1.2501 IR Inten -- 0.4107 0.0000 9.1131 Raman Activ -- 0.0000 21.3282 0.0000 Depolar (P) -- 0.7431 0.7500 0.7477 Depolar (U) -- 0.8526 0.8571 0.8556 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.07 2 6 -0.01 -0.02 0.01 0.00 0.00 0.03 0.01 0.01 0.04 3 6 0.01 -0.02 -0.01 0.00 0.00 0.03 0.01 -0.01 0.04 4 7 0.00 0.04 0.00 0.00 0.01 0.00 -0.03 0.00 -0.07 5 6 -0.01 -0.02 0.01 0.00 0.00 -0.03 0.01 0.01 0.04 6 6 0.01 -0.02 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.04 7 1 0.00 0.37 0.00 0.00 0.04 0.00 -0.02 0.00 -0.01 8 1 0.35 -0.24 0.04 -0.22 0.17 -0.06 -0.20 0.19 -0.08 9 1 0.00 0.03 0.01 0.29 -0.29 0.04 0.28 -0.28 0.04 10 1 -0.34 -0.25 -0.04 -0.22 -0.18 -0.06 -0.19 -0.20 -0.08 11 1 0.00 0.03 -0.01 0.28 0.29 0.04 0.27 0.29 0.04 12 1 0.00 0.37 0.00 0.00 -0.04 0.00 -0.02 0.00 -0.01 13 1 0.35 -0.24 0.04 0.22 -0.17 0.06 -0.20 0.19 -0.08 14 1 0.00 0.03 0.01 -0.29 0.29 -0.04 0.28 -0.28 0.04 15 1 -0.34 -0.25 -0.04 0.22 0.18 0.06 -0.19 -0.20 -0.08 16 1 0.00 0.03 -0.01 -0.28 -0.29 -0.04 0.27 0.29 0.04 22 23 24 A A A Frequencies -- 1338.6232 1357.2823 1371.8061 Red. masses -- 1.1816 1.3708 1.2326 Frc consts -- 1.2475 1.4879 1.3666 IR Inten -- 0.0000 0.0000 72.3635 Raman Activ -- 29.7688 10.2606 0.0000 Depolar (P) -- 0.7480 0.7500 0.7413 Depolar (U) -- 0.8559 0.8571 0.8514 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.04 0.00 -0.03 0.00 0.00 0.04 0.00 2 6 -0.04 -0.01 0.01 -0.05 0.07 0.00 0.04 -0.03 0.04 3 6 0.04 -0.01 -0.01 -0.05 -0.07 0.00 -0.04 -0.03 -0.04 4 7 -0.04 0.00 -0.04 0.00 0.03 0.00 0.00 0.04 0.00 5 6 0.04 0.01 -0.01 0.05 -0.07 0.00 0.04 -0.03 0.04 6 6 -0.04 0.01 0.01 0.05 0.07 0.00 -0.04 -0.03 -0.04 7 1 0.05 0.00 0.07 0.00 0.21 0.00 0.00 -0.23 0.00 8 1 0.28 -0.23 0.08 0.37 -0.15 -0.04 0.05 -0.01 0.01 9 1 -0.28 0.16 0.01 0.21 -0.13 0.00 -0.43 0.17 0.02 10 1 -0.28 -0.24 -0.08 0.36 0.15 -0.04 -0.05 -0.02 -0.01 11 1 0.28 0.16 -0.01 0.21 0.13 0.00 0.43 0.18 -0.01 12 1 -0.05 0.00 -0.07 0.00 -0.21 0.00 0.00 -0.23 0.00 13 1 -0.28 0.23 -0.08 -0.37 0.15 0.04 0.05 -0.01 0.01 14 1 0.28 -0.16 -0.01 -0.21 0.13 0.00 -0.43 0.17 0.02 15 1 0.28 0.24 0.08 -0.36 -0.15 0.04 -0.05 -0.02 -0.01 16 1 -0.28 -0.16 0.01 -0.21 -0.13 0.00 0.43 0.18 -0.01 25 26 27 A A A Frequencies -- 1432.5740 1457.9490 1477.8964 Red. masses -- 1.4014 1.5896 1.2809 Frc consts -- 1.6946 1.9908 1.6483 IR Inten -- 5.2696 0.0000 0.0000 Raman Activ -- 0.0000 7.1221 6.8049 Depolar (P) -- 0.7272 0.5916 0.7500 Depolar (U) -- 0.8421 0.7434 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.01 0.04 0.00 -0.02 0.00 -0.08 0.00 2 6 0.08 -0.05 -0.01 -0.11 0.02 -0.01 0.04 0.02 -0.01 3 6 0.08 0.05 -0.01 0.11 0.02 0.01 0.04 -0.02 -0.01 4 7 -0.04 0.00 0.01 -0.04 0.00 0.02 0.00 0.08 0.00 5 6 0.08 -0.05 -0.01 0.11 -0.02 0.01 -0.04 -0.02 0.01 6 6 0.08 0.05 -0.01 -0.11 -0.02 -0.01 -0.04 0.02 0.01 7 1 -0.06 0.00 -0.09 0.07 0.00 0.12 -0.01 0.65 0.00 8 1 -0.35 0.15 0.08 0.17 -0.11 -0.06 -0.08 0.10 -0.04 9 1 -0.28 0.06 -0.02 0.42 -0.11 0.02 -0.11 0.08 -0.02 10 1 -0.35 -0.16 0.08 -0.16 -0.11 0.06 -0.07 -0.10 -0.04 11 1 -0.28 -0.07 -0.02 -0.41 -0.12 -0.02 -0.11 -0.08 -0.02 12 1 -0.06 0.00 -0.09 -0.07 0.00 -0.12 0.01 -0.65 0.00 13 1 -0.35 0.15 0.08 -0.17 0.11 0.06 0.08 -0.10 0.04 14 1 -0.28 0.06 -0.02 -0.42 0.11 -0.02 0.11 -0.08 0.02 15 1 -0.35 -0.16 0.08 0.16 0.11 -0.06 0.07 0.10 0.04 16 1 -0.28 -0.07 -0.02 0.41 0.12 0.02 0.11 0.08 0.02 28 29 30 A A A Frequencies -- 1512.5235 1514.3312 1525.8755 Red. masses -- 1.1319 1.0862 1.3070 Frc consts -- 1.5257 1.4675 1.7930 IR Inten -- 0.0598 0.0000 2.1881 Raman Activ -- 0.0000 37.1875 0.0000 Depolar (P) -- 0.7500 0.7500 0.7182 Depolar (U) -- 0.8571 0.8571 0.8360 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 2 6 -0.03 0.02 0.00 0.02 0.03 -0.02 0.06 0.02 -0.03 3 6 0.03 0.03 0.00 0.02 -0.03 -0.02 -0.07 0.02 0.03 4 7 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 5 6 -0.03 0.02 0.00 -0.02 -0.03 0.02 0.06 0.02 -0.03 6 6 0.03 0.03 0.00 -0.02 0.03 0.02 -0.07 0.02 0.03 7 1 0.00 -0.36 0.00 0.00 0.04 0.00 -0.01 0.43 0.00 8 1 0.05 -0.16 0.26 -0.05 -0.11 0.33 -0.15 0.02 0.22 9 1 -0.03 -0.30 -0.01 -0.17 -0.30 -0.04 -0.20 -0.17 -0.05 10 1 -0.05 -0.16 -0.26 -0.05 0.11 0.33 0.15 0.01 -0.24 11 1 0.03 -0.29 0.01 -0.18 0.30 -0.04 0.21 -0.18 0.05 12 1 0.00 -0.36 0.00 0.00 -0.04 0.00 -0.01 0.43 0.00 13 1 0.05 -0.16 0.26 0.05 0.11 -0.33 -0.15 0.02 0.22 14 1 -0.03 -0.30 -0.01 0.17 0.30 0.04 -0.20 -0.17 -0.05 15 1 -0.05 -0.16 -0.26 0.05 -0.11 -0.33 0.15 0.01 -0.24 16 1 0.03 -0.29 0.01 0.18 -0.30 0.04 0.21 -0.18 0.05 31 32 33 A A A Frequencies -- 1527.3903 1533.5653 2942.7632 Red. masses -- 1.1065 1.1079 1.0734 Frc consts -- 1.5210 1.5352 5.4766 IR Inten -- 10.4052 0.0000 60.2106 Raman Activ -- 0.0000 13.5554 0.0000 Depolar (P) -- 0.6051 0.5665 0.2152 Depolar (U) -- 0.7540 0.7232 0.3542 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 0.02 0.00 -0.04 0.02 0.01 0.00 -0.04 3 6 0.00 0.04 0.02 0.00 -0.04 -0.02 -0.01 0.00 0.04 4 7 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.04 0.02 0.00 0.04 -0.02 0.01 0.00 -0.04 6 6 0.00 0.04 0.02 0.00 0.04 0.02 -0.01 0.00 0.04 7 1 -0.02 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.01 0.00 8 1 0.00 0.14 -0.33 0.05 0.11 -0.33 -0.02 -0.04 -0.03 9 1 0.13 0.33 0.04 0.08 0.34 0.04 -0.03 -0.02 0.50 10 1 0.00 -0.14 -0.32 -0.05 0.11 0.33 0.02 -0.04 0.03 11 1 0.13 -0.32 0.04 -0.09 0.34 -0.04 0.03 -0.02 -0.49 12 1 -0.02 -0.01 -0.03 0.02 0.00 0.01 0.00 0.01 0.00 13 1 0.00 0.14 -0.33 -0.05 -0.11 0.33 -0.02 -0.04 -0.03 14 1 0.13 0.33 0.04 -0.08 -0.34 -0.04 -0.03 -0.02 0.50 15 1 0.00 -0.14 -0.32 0.05 -0.11 -0.33 0.02 -0.04 0.03 16 1 0.13 -0.32 0.04 0.09 -0.34 0.04 0.03 -0.02 -0.49 34 35 36 A A A Frequencies -- 2948.6703 2954.7397 2960.0994 Red. masses -- 1.0725 1.0721 1.0704 Frc consts -- 5.4940 5.5149 5.5262 IR Inten -- 0.0000 0.0000 259.3080 Raman Activ -- 322.8277 32.9558 0.0000 Depolar (P) -- 0.2108 0.7492 0.5505 Depolar (U) -- 0.3481 0.8567 0.7101 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.04 0.01 0.01 -0.04 -0.01 -0.01 0.04 3 6 -0.01 0.00 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.04 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.04 -0.01 -0.01 0.04 -0.01 -0.01 0.04 6 6 0.01 0.00 -0.04 -0.01 0.01 0.04 -0.01 0.01 0.04 7 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 8 1 -0.02 -0.04 -0.03 -0.04 -0.08 -0.05 0.04 0.08 0.05 9 1 -0.02 -0.03 0.50 -0.03 -0.02 0.48 0.02 0.03 -0.48 10 1 0.02 -0.03 0.02 -0.04 0.08 -0.05 0.04 -0.08 0.05 11 1 0.02 -0.03 -0.49 -0.03 0.02 0.49 0.03 -0.03 -0.49 12 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 1 0.02 0.04 0.03 0.04 0.08 0.05 0.04 0.08 0.05 14 1 0.02 0.03 -0.50 0.03 0.02 -0.48 0.02 0.03 -0.48 15 1 -0.02 0.03 -0.02 0.04 -0.08 0.05 0.04 -0.08 0.05 16 1 -0.02 0.03 0.49 0.03 -0.02 -0.49 0.03 -0.03 -0.49 37 38 39 A A A Frequencies -- 3080.1162 3080.3068 3082.7021 Red. masses -- 1.0921 1.0932 1.0874 Frc consts -- 6.1044 6.1116 6.0885 IR Inten -- 0.0000 66.0357 123.8156 Raman Activ -- 164.1570 0.0001 0.0000 Depolar (P) -- 0.7500 0.6636 0.7444 Depolar (U) -- 0.8571 0.7978 0.8535 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 0.02 0.03 0.02 3 6 -0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.02 0.03 -0.02 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 0.02 -0.02 -0.03 -0.02 0.02 0.03 0.02 6 6 0.02 -0.03 0.02 -0.02 0.03 -0.02 -0.02 0.03 -0.02 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.22 0.39 0.19 0.22 0.39 0.19 -0.22 -0.40 -0.19 9 1 -0.01 -0.01 0.09 -0.01 -0.01 0.09 0.01 0.01 -0.04 10 1 0.23 -0.39 0.19 0.23 -0.39 0.19 0.24 -0.39 0.20 11 1 -0.01 0.01 0.09 -0.01 0.01 0.09 -0.01 0.01 0.04 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.22 -0.39 -0.19 0.22 0.39 0.19 -0.23 -0.40 -0.19 14 1 0.01 0.01 -0.09 -0.01 -0.01 0.09 0.01 0.01 -0.04 15 1 -0.23 0.39 -0.19 0.23 -0.39 0.19 0.24 -0.39 0.20 16 1 0.01 -0.01 -0.09 -0.01 0.01 0.09 -0.01 0.01 0.04 40 41 42 A A A Frequencies -- 3084.6324 3497.2549 3497.4787 Red. masses -- 1.0884 1.0747 1.0745 Frc consts -- 6.1016 7.7448 7.7437 IR Inten -- 0.0000 0.0000 4.1474 Raman Activ -- 259.9552 268.7712 0.0003 Depolar (P) -- 0.2042 0.2913 0.2913 Depolar (U) -- 0.3392 0.4511 0.4512 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.01 2 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 0.01 5 6 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.69 0.01 -0.15 0.69 0.01 -0.15 8 1 0.22 0.40 0.19 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.24 0.39 -0.20 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 -0.69 -0.01 0.15 0.69 0.01 -0.15 13 1 -0.22 -0.40 -0.20 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.24 -0.39 0.20 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 86.08440 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 379.75556 396.22567 690.68678 X 0.99947 -0.01224 -0.03011 Y 0.01223 0.99993 -0.00040 Z 0.03012 0.00004 0.99955 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22808 0.21860 0.12540 Rotational constants (GHZ): 4.75238 4.55483 2.61297 Zero-point vibrational energy 390552.7 (Joules/Mol) 93.34434 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 375.37 396.69 596.43 655.87 675.99 (Kelvin) 816.67 1129.32 1185.88 1227.06 1263.08 1294.01 1374.92 1540.29 1566.87 1589.00 1646.66 1661.38 1673.46 1750.90 1764.24 1881.82 1925.98 1952.82 1973.72 2061.15 2097.66 2126.36 2176.18 2178.78 2195.39 2197.57 2206.46 4233.97 4242.47 4251.21 4258.92 4431.59 4431.87 4435.32 4438.09 5031.76 5032.09 Zero-point correction= 0.148754 (Hartree/Particle) Thermal correction to Energy= 0.154112 Thermal correction to Enthalpy= 0.155057 Thermal correction to Gibbs Free Energy= 0.120297 Sum of electronic and zero-point Energies= -267.778863 Sum of electronic and thermal Energies= -267.773504 Sum of electronic and thermal Enthalpies= -267.772560 Sum of electronic and thermal Free Energies= -267.807320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.707 21.032 73.158 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.271 Rotational 0.889 2.981 26.144 Vibrational 94.930 15.071 7.743 Vibration 1 0.669 1.744 1.656 Vibration 2 0.677 1.718 1.560 Vibration 3 0.778 1.439 0.911 Vibration 4 0.814 1.348 0.778 Vibration 5 0.827 1.317 0.738 Vibration 6 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.464968D-55 -55.332577 -127.407967 Total V=0 0.122805D+14 13.089218 30.139037 Vib (Bot) 0.128343D-67 -67.891629 -156.326253 Vib (Bot) 1 0.744155D+00 -0.128336 -0.295506 Vib (Bot) 2 0.698895D+00 -0.155588 -0.358255 Vib (Bot) 3 0.425337D+00 -0.371267 -0.854874 Vib (Bot) 4 0.374394D+00 -0.426671 -0.982446 Vib (Bot) 5 0.359053D+00 -0.444842 -1.024287 Vib (Bot) 6 0.271785D+00 -0.565775 -1.302744 Vib (V=0) 0.338973D+01 0.530165 1.220751 Vib (V=0) 1 0.139653D+01 0.145050 0.333991 Vib (V=0) 2 0.135933D+01 0.133326 0.306994 Vib (V=0) 3 0.115644D+01 0.063122 0.145345 Vib (V=0) 4 0.112464D+01 0.051012 0.117460 Vib (V=0) 5 0.111556D+01 0.047494 0.109360 Vib (V=0) 6 0.106909D+01 0.029016 0.066811 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313937D+08 7.496842 17.262116 Rotational 0.115401D+06 5.062210 11.656170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000030199 0.000014136 -0.000001839 2 6 0.000010926 -0.000095890 -0.000013911 3 6 0.000024535 0.000043725 -0.000059692 4 7 -0.000030348 -0.000013937 0.000002006 5 6 -0.000010966 0.000095559 0.000013861 6 6 -0.000024271 -0.000043587 0.000059304 7 1 -0.000032868 -0.000020357 0.000000424 8 1 -0.000007749 0.000007606 -0.000008368 9 1 -0.000019023 0.000006970 -0.000007408 10 1 0.000006062 -0.000009683 0.000006261 11 1 0.000014325 -0.000002921 0.000010281 12 1 0.000032853 0.000020469 -0.000000267 13 1 0.000007823 -0.000007704 0.000008323 14 1 0.000018841 -0.000007134 0.000007441 15 1 -0.000006175 0.000009732 -0.000006201 16 1 -0.000014162 0.000003017 -0.000010217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095890 RMS 0.000028336 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000030( 1) 0.000014( 17) -0.000002( 33) 2 C 0.000011( 2) -0.000096( 18) -0.000014( 34) 3 C 0.000025( 3) 0.000044( 19) -0.000060( 35) 4 N -0.000030( 4) -0.000014( 20) 0.000002( 36) 5 C -0.000011( 5) 0.000096( 21) 0.000014( 37) 6 C -0.000024( 6) -0.000044( 22) 0.000059( 38) 7 H -0.000033( 7) -0.000020( 23) 0.000000( 39) 8 H -0.000008( 8) 0.000008( 24) -0.000008( 40) 9 H -0.000019( 9) 0.000007( 25) -0.000007( 41) 10 H 0.000006( 10) -0.000010( 26) 0.000006( 42) 11 H 0.000014( 11) -0.000003( 27) 0.000010( 43) 12 H 0.000033( 12) 0.000020( 28) 0.000000( 44) 13 H 0.000008( 13) -0.000008( 29) 0.000008( 45) 14 H 0.000019( 14) -0.000007( 30) 0.000007( 46) 15 H -0.000006( 15) 0.000010( 31) -0.000006( 47) 16 H -0.000014( 16) 0.000003( 32) -0.000010( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000095890 RMS 0.000028336 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 --- 0.00505 0.00544 0.01138 0.01903 0.02232 Eigenvalues --- 0.02457 0.04071 0.04810 0.04980 0.05667 Eigenvalues --- 0.06198 0.06234 0.06394 0.06594 0.07180 Eigenvalues --- 0.08031 0.08375 0.09693 0.10970 0.12297 Eigenvalues --- 0.15249 0.15892 0.17385 0.20861 0.23194 Eigenvalues --- 0.23341 0.26122 0.34374 0.38221 0.49514 Eigenvalues --- 0.55721 0.64302 0.68814 0.69126 0.78051 Eigenvalues --- 0.81041 0.84378 0.84933 0.85170 0.87866 Eigenvalues --- 1.01465 1.02485 Angle between quadratic step and forces= 64.59 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000001 -0.000002 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.99886 0.00003 0.00000 -0.00008 -0.00008 -1.99894 Y1 1.11447 0.00001 0.00000 0.00012 0.00013 1.11460 Z1 -1.37102 0.00000 0.00000 -0.00015 -0.00015 -1.37117 X2 -2.03067 0.00001 0.00000 0.00009 0.00009 -2.03058 Y2 1.11065 -0.00010 0.00000 -0.00015 -0.00014 1.11051 Z2 1.39832 -0.00001 0.00000 -0.00017 -0.00017 1.39815 X3 0.69269 0.00002 0.00000 0.00011 0.00011 0.69280 Y3 1.11690 0.00004 0.00000 -0.00003 -0.00003 1.11687 Z3 2.36354 -0.00006 0.00000 -0.00010 -0.00010 2.36344 X4 1.99886 -0.00003 0.00000 0.00008 0.00008 1.99894 Y4 -1.11447 -0.00001 0.00000 -0.00012 -0.00012 -1.11460 Z4 1.37102 0.00000 0.00000 0.00015 0.00015 1.37117 X5 2.03067 -0.00001 0.00000 -0.00009 -0.00009 2.03058 Y5 -1.11064 0.00010 0.00000 0.00014 0.00014 -1.11051 Z5 -1.39832 0.00001 0.00000 0.00017 0.00017 -1.39815 X6 -0.69269 -0.00002 0.00000 -0.00011 -0.00011 -0.69280 Y6 -1.11690 -0.00004 0.00000 0.00003 0.00003 -1.11687 Z6 -2.36354 0.00006 0.00000 0.00010 0.00010 -2.36344 X7 -3.79972 -0.00003 0.00000 -0.00035 -0.00035 -3.80006 Y7 1.16903 -0.00002 0.00000 -0.00059 -0.00058 1.16845 Z7 -2.04377 0.00000 0.00000 0.00028 0.00027 -2.04349 X8 -3.01397 -0.00001 0.00000 0.00018 0.00019 -3.01378 Y8 2.81116 0.00001 0.00000 -0.00001 0.00000 2.81116 Z8 2.05645 -0.00001 0.00000 -0.00024 -0.00025 2.05620 X9 -3.00737 -0.00002 0.00000 -0.00030 -0.00030 -3.00768 Y9 -0.55589 0.00001 0.00000 0.00005 0.00006 -0.55583 Z9 2.19768 -0.00001 0.00000 -0.00029 -0.00029 2.19739 X10 0.70557 0.00001 0.00000 -0.00005 -0.00006 0.70552 Y10 1.03176 -0.00001 0.00000 -0.00021 -0.00021 1.03155 Z10 4.43339 0.00001 0.00000 -0.00007 -0.00007 4.43331 X11 1.59236 0.00001 0.00000 0.00043 0.00043 1.59279 Y11 2.91166 0.00000 0.00000 -0.00012 -0.00013 2.91153 Z11 1.78065 0.00001 0.00000 0.00018 0.00018 1.78083 X12 3.79972 0.00003 0.00000 0.00035 0.00035 3.80006 Y12 -1.16904 0.00002 0.00000 0.00060 0.00059 -1.16845 Z12 2.04376 0.00000 0.00000 -0.00028 -0.00027 2.04349 X13 3.01397 0.00001 0.00000 -0.00019 -0.00019 3.01378 Y13 -2.81114 -0.00001 0.00000 0.00000 -0.00001 -2.81116 Z13 -2.05646 0.00001 0.00000 0.00025 0.00026 -2.05620 X14 3.00737 0.00002 0.00000 0.00030 0.00031 3.00768 Y14 0.55590 -0.00001 0.00000 -0.00007 -0.00007 0.55583 Z14 -2.19768 0.00001 0.00000 0.00029 0.00029 -2.19739 X15 -0.70557 -0.00001 0.00000 0.00005 0.00006 -0.70552 Y15 -1.03177 0.00001 0.00000 0.00022 0.00022 -1.03155 Z15 -4.43338 -0.00001 0.00000 0.00007 0.00007 -4.43331 X16 -1.59236 -0.00001 0.00000 -0.00043 -0.00044 -1.59279 Y16 -2.91166 0.00000 0.00000 0.00013 0.00013 -2.91153 Z16 -1.78064 -0.00001 0.00000 -0.00018 -0.00018 -1.78083 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-6.529893D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H10N2|PCUSER|16-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Piperazine||0,1|N,-1.0577515407, 0.5897521991,-0.7255111448|C,-1.0745852037,0.5877305884,0.7399601229|C ,0.3665570573,0.5910366792,1.2507306226|N,1.0577512936,-0.5897536259,0 .725510288|C,1.0745854334,-0.587727664,-0.7399605624|C,-0.3665571852,- 0.5910384636,-1.2507294528|H,-2.0107233568,0.6186258812,-1.0815138929| H,-1.5949217125,1.4875996131,1.088229049|H,-1.5914342447,-0.2941653412 ,1.1629627831|H,0.373372312,0.5459860582,2.3460464366|H,0.8426403956,1 .5407820959,0.9422793277|H,2.0107231097,-0.6186288577,1.0815127976|H,1 .5949251608,-1.4875937682,-1.088231694|H,1.591431375,0.2941715736,-1.1 629610173|H,-0.3733727081,-0.5459898692,-2.3460455053|H,-0.8426392122, -1.5407842379,-0.9422766678||Version=x86-Win32-G03RevB.04|State=1-A|HF =-267.9276164|RMSD=8.056e-009|RMSF=2.834e-005|Dipole=0.0000002,0.00000 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 09:58:38 2010.