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= 2312. 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; ------------- Imidazolidine ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.00852 0.07262 -0.75781 C -1.01806 0.00004 0.72151 N 0.38088 -0.07254 1.20263 C 1.21985 0.23791 0.03288 C 0.37308 -0.23803 -1.16183 H 0.57428 -1.02983 1.48808 H 0.61267 0.24636 -2.11393 H 2.1975 -0.24659 0.12229 H -1.21362 1.02995 -1.03485 H -1.56643 -0.88449 1.07079 H -1.5293 0.88457 1.12319 H 0.48392 -1.32324 -1.29806 H 1.38524 1.3231 -0.02666 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 -1.008521 0.072620 -0.757809 2 6 0 -1.018061 0.000043 0.721515 3 7 0 0.380882 -0.072536 1.202635 4 6 0 1.219848 0.237911 0.032879 5 6 0 0.373084 -0.238026 -1.161831 6 1 0 0.574281 -1.029834 1.488079 7 1 0 0.612673 0.246360 -2.113935 8 1 0 2.197500 -0.246585 0.122290 9 1 0 -1.213619 1.029954 -1.034850 10 1 0 -1.566432 -0.884488 1.070793 11 1 0 -1.529305 0.884569 1.123189 12 1 0 0.483916 -1.323239 -1.298060 13 1 0 1.385237 1.323099 -0.026660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.481134 0.000000 3 N 2.407250 1.481143 0.000000 4 C 2.370261 2.353515 1.472606 0.000000 5 C 1.472605 2.353498 2.370263 1.539760 0.000000 6 H 2.960521 2.045439 1.017498 2.035078 2.772989 7 H 2.120738 3.280204 3.339918 2.231041 1.094776 8 H 3.339915 3.280202 2.120740 1.094776 2.231039 9 H 1.017499 2.045428 2.960448 2.772929 2.035073 10 H 2.138015 1.097771 2.113925 3.178112 3.027250 11 H 2.113914 1.097770 2.138030 3.027339 3.178147 12 H 2.113685 2.843535 2.797919 2.179492 1.099331 13 H 2.797920 2.843604 2.113691 1.099332 2.179491 6 7 8 9 10 6 H 0.000000 7 H 3.821603 0.000000 8 H 2.261348 2.784847 0.000000 9 H 3.715438 2.261368 3.821551 0.000000 10 H 2.185842 4.021170 3.933670 2.867629 0.000000 11 H 2.867605 3.933745 4.021241 2.185847 1.770223 12 H 2.803003 1.773660 2.472437 2.913489 3.163526 13 H 2.913482 2.472436 1.773658 2.802933 3.845802 11 12 13 11 H 0.000000 12 H 3.845767 0.000000 13 H 3.163703 3.071146 0.000000 Stoichiometry C3H8N2 Framework group C1[X(C3H8N2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.384680 -1.203084 -0.035676 2 6 0 -1.247811 0.000033 0.000018 3 7 0 -0.384605 1.203109 0.035629 4 6 0 0.976242 0.724494 -0.260329 5 6 0 0.976183 -0.724559 0.260349 6 1 0 -0.391810 1.577058 0.981891 7 1 0 1.722148 -1.377415 -0.204247 8 1 0 1.722227 1.377301 0.204304 9 1 0 -0.391880 -1.576941 -0.981975 10 1 0 -1.897132 -0.004887 0.885150 11 1 0 -1.897224 0.004978 -0.885045 12 1 0 1.145433 -0.738278 1.346486 13 1 0 1.145553 0.738201 -1.346458 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1439934 7.0197109 4.0433531 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -0.726940253448 -2.273499405493 -0.067417239200 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -0.726940253448 -2.273499405493 -0.067417239200 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -0.726940253448 -2.273499405493 -0.067417239200 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -0.726940253448 -2.273499405493 -0.067417239200 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.358020493437 0.000061533156 0.000034052873 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.358020493437 0.000061533156 0.000034052873 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.358020493437 0.000061533156 0.000034052873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.358020493437 0.000061533156 0.000034052873 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -0.726798894559 2.273547038741 0.067328253928 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 N3 Shell 10 SP 3 bf 32 - 35 -0.726798894559 2.273547038741 0.067328253928 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 N3 Shell 11 SP 1 bf 36 - 39 -0.726798894559 2.273547038741 0.067328253928 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -0.726798894559 2.273547038741 0.067328253928 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.844829582124 1.369095338551 -0.491951020222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.844829582124 1.369095338551 -0.491951020222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.844829582124 1.369095338551 -0.491951020222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.844829582124 1.369095338551 -0.491951020222 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.844718552793 -1.369217587801 0.491987429051 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 1.844718552793 -1.369217587801 0.491987429051 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 1.844718552793 -1.369217587801 0.491987429051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.844718552793 -1.369217587801 0.491987429051 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.740412917354 2.980207639736 1.855504765241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.740412917354 2.980207639736 1.855504765241 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 3.254387475478 -2.602937222977 -0.385971011212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 3.254387475478 -2.602937222977 -0.385971011212 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.254537402144 2.602721078576 0.386078569646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.254537402144 2.602721078576 0.386078569646 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.740545388059 -2.979987551892 -1.855664138871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.740545388059 -2.979987551892 -1.855664138871 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.585060430058 -0.009235053527 1.672691229257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.585060430058 -0.009235053527 1.672691229257 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.585234285344 0.009407118303 -1.672492941416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.585234285344 0.009407118303 -1.672492941416 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 2.164554056699 -1.395143063317 2.544490665584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 2.164554056699 -1.395143063317 2.544490665584 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 2.164782273669 1.394997918933 -2.544437011531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 2.164782273669 1.394997918933 -2.544437011531 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.1107118635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 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) 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) 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) = -228.608860126 A.U. after 12 cycles Convg = 0.6183D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 216 with in-core refinement. Isotropic polarizability for W= 0.000000 43.35 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31502 -14.31501 -10.22569 -10.20471 -10.20450 Alpha occ. eigenvalues -- -0.94296 -0.84054 -0.73220 -0.60482 -0.60447 Alpha occ. eigenvalues -- -0.50574 -0.49952 -0.43539 -0.40949 -0.38243 Alpha occ. eigenvalues -- -0.36863 -0.36474 -0.35051 -0.23740 -0.21722 Alpha virt. eigenvalues -- 0.07500 0.09233 0.13993 0.14371 0.15896 Alpha virt. eigenvalues -- 0.16110 0.17390 0.18749 0.20137 0.22470 Alpha virt. eigenvalues -- 0.25889 0.27215 0.31062 0.53475 0.54706 Alpha virt. eigenvalues -- 0.55791 0.56875 0.59291 0.61046 0.64098 Alpha virt. eigenvalues -- 0.70097 0.74815 0.74878 0.79172 0.81368 Alpha virt. eigenvalues -- 0.83779 0.84298 0.84861 0.88146 0.92102 Alpha virt. eigenvalues -- 0.92865 0.93003 0.95015 0.96580 0.97188 Alpha virt. eigenvalues -- 1.06221 1.07346 1.27810 1.33510 1.38233 Alpha virt. eigenvalues -- 1.49422 1.50207 1.66056 1.68014 1.83954 Alpha virt. eigenvalues -- 1.86561 1.88418 1.92852 2.01505 2.02457 Alpha virt. eigenvalues -- 2.04504 2.06420 2.11303 2.11407 2.22479 Alpha virt. eigenvalues -- 2.26012 2.29145 2.40638 2.44487 2.48002 Alpha virt. eigenvalues -- 2.49778 2.59951 2.63283 2.68183 2.71697 Alpha virt. eigenvalues -- 2.89632 3.89505 3.96297 4.21108 4.39137 Alpha virt. eigenvalues -- 4.46973 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.31502 -14.31501 -10.22569 -10.20471 -10.20450 1 1 N 1S 0.83385 0.53872 -0.00013 -0.00010 0.00007 2 2S 0.02914 0.01888 -0.00016 -0.00018 0.00003 3 2PX 0.00031 0.00020 0.00011 -0.00014 0.00008 4 2PY 0.00068 0.00040 -0.00010 -0.00002 0.00002 5 2PZ -0.00069 -0.00043 -0.00002 -0.00003 0.00006 6 3S 0.00295 0.00156 0.00315 0.00212 -0.00260 7 3PX -0.00019 -0.00006 -0.00105 0.00116 -0.00106 8 3PY -0.00034 -0.00035 0.00093 -0.00002 -0.00036 9 3PZ 0.00042 0.00012 -0.00009 0.00012 -0.00029 10 4XX -0.00690 -0.00446 -0.00028 -0.00039 0.00031 11 4YY -0.00688 -0.00449 -0.00044 -0.00015 0.00017 12 4ZZ -0.00682 -0.00440 -0.00006 -0.00009 -0.00001 13 4XY 0.00000 0.00001 0.00017 -0.00004 0.00015 14 4XZ -0.00001 0.00000 -0.00003 -0.00008 0.00004 15 4YZ 0.00002 0.00000 -0.00001 -0.00006 -0.00001 16 2 C 1S 0.00000 -0.00001 0.99304 0.00017 0.00000 17 2S 0.00002 0.00011 0.04937 -0.00047 0.00000 18 2PX 0.00005 0.00024 0.00038 0.00000 0.00000 19 2PY -0.00032 0.00007 0.00000 0.00000 -0.00004 20 2PZ 0.00002 0.00000 0.00000 0.00000 0.00016 21 3S 0.00003 0.00016 -0.01699 0.00177 0.00000 22 3PX 0.00003 0.00013 -0.00101 0.00072 0.00000 23 3PY 0.00034 -0.00007 0.00000 0.00000 0.00015 24 3PZ -0.00035 0.00008 0.00000 0.00000 -0.00098 25 4XX 0.00001 0.00006 -0.00890 0.00010 0.00000 26 4YY 0.00003 0.00013 -0.00897 -0.00002 0.00000 27 4ZZ -0.00001 -0.00005 -0.00877 -0.00016 0.00000 28 4XY -0.00009 0.00002 0.00000 0.00000 0.00003 29 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00004 30 4YZ 0.00000 0.00001 0.00000 -0.00001 0.00000 31 3 N 1S -0.53871 0.83386 -0.00013 -0.00010 -0.00007 32 2S -0.01880 0.02918 -0.00016 -0.00018 -0.00003 33 2PX -0.00021 0.00031 0.00011 -0.00014 -0.00008 34 2PY 0.00045 -0.00065 0.00010 0.00002 0.00002 35 2PZ -0.00045 0.00067 0.00002 0.00003 0.00006 36 3S -0.00205 0.00264 0.00315 0.00212 0.00260 37 3PX 0.00015 -0.00014 -0.00105 0.00116 0.00107 38 3PY -0.00017 0.00046 -0.00093 0.00002 -0.00036 39 3PZ 0.00033 -0.00028 0.00009 -0.00012 -0.00030 40 4XX 0.00446 -0.00690 -0.00028 -0.00039 -0.00031 41 4YY 0.00443 -0.00692 -0.00044 -0.00015 -0.00017 42 4ZZ 0.00441 -0.00681 -0.00006 -0.00009 0.00001 43 4XY -0.00001 -0.00001 -0.00017 0.00004 0.00015 44 4XZ -0.00001 0.00000 0.00003 0.00008 0.00004 45 4YZ -0.00002 0.00001 -0.00001 -0.00006 0.00001 46 4 C 1S 0.00000 -0.00001 -0.00022 0.70156 0.70281 47 2S -0.00003 0.00009 -0.00031 0.03502 0.03557 48 2PX 0.00017 -0.00022 0.00006 -0.00027 -0.00026 49 2PY -0.00002 0.00012 0.00007 0.00007 0.00001 50 2PZ -0.00002 0.00003 0.00006 0.00000 0.00004 51 3S -0.00018 0.00001 0.00068 -0.00947 -0.01725 52 3PX -0.00022 0.00005 -0.00069 0.00079 0.00099 53 3PY 0.00021 -0.00016 -0.00038 -0.00074 0.00257 54 3PZ -0.00018 0.00013 -0.00062 0.00032 -0.00088 55 4XX -0.00005 0.00006 0.00007 -0.00641 -0.00616 56 4YY -0.00005 -0.00002 -0.00004 -0.00662 -0.00611 57 4ZZ 0.00000 -0.00005 -0.00009 -0.00635 -0.00615 58 4XY 0.00001 -0.00004 0.00002 0.00005 0.00004 59 4XZ 0.00002 -0.00003 -0.00002 0.00004 0.00003 60 4YZ 0.00000 0.00000 0.00002 0.00013 0.00001 61 5 C 1S 0.00000 -0.00001 -0.00022 0.70262 -0.70175 62 2S 0.00006 0.00007 -0.00031 0.03507 -0.03552 63 2PX -0.00024 -0.00013 0.00006 -0.00027 0.00026 64 2PY -0.00007 -0.00010 -0.00007 -0.00007 0.00001 65 2PZ -0.00003 -0.00002 -0.00006 0.00000 0.00004 66 3S 0.00017 -0.00007 0.00068 -0.00949 0.01723 67 3PX 0.00022 -0.00005 -0.00069 0.00079 -0.00099 68 3PY 0.00026 0.00006 0.00038 0.00074 0.00257 69 3PZ -0.00021 -0.00005 0.00062 -0.00032 -0.00088 70 4XX 0.00007 0.00003 0.00007 -0.00642 0.00615 71 4YY 0.00004 -0.00004 -0.00004 -0.00663 0.00610 72 4ZZ -0.00002 -0.00004 -0.00009 -0.00636 0.00614 73 4XY 0.00003 0.00003 -0.00002 -0.00005 0.00004 74 4XZ 0.00003 0.00002 0.00002 -0.00004 0.00003 75 4YZ 0.00000 0.00000 0.00002 0.00013 -0.00001 76 6 H 1S -0.00017 0.00026 -0.00013 -0.00012 -0.00005 77 2S 0.00016 -0.00032 0.00020 0.00011 0.00035 78 7 H 1S -0.00004 0.00000 0.00005 -0.00016 -0.00010 79 2S -0.00008 0.00001 0.00043 0.00173 -0.00187 80 8 H 1S 0.00004 -0.00002 0.00005 -0.00016 0.00010 81 2S 0.00008 -0.00002 0.00043 0.00173 0.00187 82 9 H 1S 0.00026 0.00017 -0.00013 -0.00012 0.00005 83 2S -0.00028 -0.00023 0.00020 0.00011 -0.00035 84 10 H 1S 0.00005 -0.00003 -0.00003 -0.00006 0.00009 85 2S 0.00006 -0.00008 0.00286 -0.00008 0.00047 86 11 H 1S -0.00006 0.00000 -0.00003 -0.00006 -0.00009 87 2S -0.00008 -0.00005 0.00286 -0.00007 -0.00047 88 12 H 1S 0.00001 0.00001 -0.00015 -0.00012 -0.00022 89 2S 0.00000 -0.00004 -0.00027 0.00216 -0.00207 90 13 H 1S 0.00000 0.00001 -0.00015 -0.00012 0.00022 91 2S -0.00002 -0.00004 -0.00027 0.00216 0.00207 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.94296 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0.00000 0.00016 -0.06688 21 3S 0.06877 0.00000 -0.18163 0.27336 0.00064 22 3PX -0.00435 0.00000 0.00381 -0.03124 -0.00008 23 3PY 0.00000 0.01302 0.00000 0.00006 -0.02650 24 3PZ 0.00000 0.00087 0.00000 0.00009 -0.03588 25 4XX 0.00496 0.00000 0.00454 -0.00182 0.00000 26 4YY 0.00547 0.00000 -0.00079 -0.01639 -0.00004 27 4ZZ -0.00671 0.00000 0.00052 0.00661 0.00002 28 4XY 0.00000 0.01969 0.00000 0.00002 -0.00757 29 4XZ 0.00000 0.00094 0.00000 0.00000 -0.00148 30 4YZ 0.00205 0.00000 -0.00229 -0.00361 -0.00001 31 3 N 1S -0.11533 -0.13877 0.02804 0.07046 0.03238 32 2S 0.23359 0.28863 -0.06033 -0.15426 -0.06885 33 2PX 0.02108 0.03448 0.11584 -0.07783 0.12630 34 2PY -0.06947 -0.02756 0.03004 -0.10282 -0.00571 35 2PZ 0.02751 0.05174 -0.02709 -0.10049 -0.11361 36 3S 0.23926 0.30745 -0.06853 -0.20397 -0.09967 37 3PX 0.01002 0.01814 0.04146 -0.02972 0.04980 38 3PY -0.03724 -0.01967 0.01178 -0.04028 0.00418 39 3PZ 0.01669 0.02750 -0.01387 -0.04656 -0.04736 40 4XX -0.00123 -0.00119 0.00773 0.00687 0.01204 41 4YY 0.00145 -0.00681 -0.00440 0.01186 0.00118 42 4ZZ -0.00251 0.00180 -0.00208 -0.01069 -0.00742 43 4XY 0.00088 -0.00041 -0.01185 0.00452 -0.00592 44 4XZ -0.00141 -0.00132 0.00123 -0.00261 -0.00051 45 4YZ 0.00382 0.00595 -0.00006 -0.00634 0.00143 46 4 C 1S -0.07008 -0.05489 -0.12119 -0.04593 -0.11248 47 2S 0.13133 0.10390 0.23683 0.09213 0.22710 48 2PX -0.06130 -0.06303 0.02883 0.08766 0.02582 49 2PY -0.01325 0.05304 -0.04438 -0.07999 0.09611 50 2PZ 0.01936 0.01668 0.01300 -0.02375 -0.07746 51 3S 0.06754 0.06476 0.20021 0.09876 0.24876 52 3PX 0.00015 -0.00202 0.00891 0.02557 0.00983 53 3PY -0.00187 0.00315 -0.01109 -0.02561 0.01495 54 3PZ 0.00401 0.00113 0.00674 -0.01604 -0.02396 55 4XX 0.00711 0.01033 -0.00749 -0.00831 -0.00111 56 4YY -0.00047 -0.00717 0.00339 0.00128 -0.01077 57 4ZZ -0.00373 -0.00264 -0.00011 0.00288 0.00308 58 4XY -0.00096 -0.00508 0.00296 0.00752 0.00553 59 4XZ -0.00376 -0.00435 0.00132 0.00532 0.00327 60 4YZ -0.00012 0.00390 -0.00162 -0.00452 0.00682 61 5 C 1S -0.07008 0.05488 -0.12119 -0.04645 0.11226 62 2S 0.13133 -0.10389 0.23683 0.09319 -0.22666 63 2PX -0.06130 0.06303 0.02884 0.08778 -0.02540 64 2PY 0.01326 0.05304 0.04437 0.07953 0.09649 65 2PZ -0.01937 0.01668 -0.01300 0.02412 -0.07735 66 3S 0.06754 -0.06475 0.20021 0.09992 -0.24829 67 3PX 0.00015 0.00202 0.00891 0.02561 -0.00971 68 3PY 0.00187 0.00315 0.01109 0.02554 0.01507 69 3PZ -0.00401 0.00113 -0.00674 0.01616 -0.02388 70 4XX 0.00711 -0.01033 -0.00749 -0.00832 0.00108 71 4YY -0.00047 0.00717 0.00339 0.00123 0.01078 72 4ZZ -0.00373 0.00264 -0.00011 0.00289 -0.00306 73 4XY 0.00096 -0.00508 -0.00295 -0.00754 0.00549 74 4XZ 0.00376 -0.00435 -0.00132 -0.00534 0.00325 75 4YZ -0.00012 -0.00390 -0.00162 -0.00449 -0.00684 76 6 H 1S 0.06439 0.10131 -0.02595 -0.12237 -0.08124 77 2S -0.00192 0.00590 -0.00410 -0.04126 -0.03229 78 7 H 1S 0.02393 -0.02907 0.07882 0.03846 -0.10673 79 2S -0.00025 -0.00758 0.01886 0.01632 -0.04586 80 8 H 1S 0.02393 0.02908 0.07882 0.03797 0.10691 81 2S 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-0.00036 -0.00001 86 11 H 1S 0.00015 -0.00009 0.00006 -0.00011 0.00000 87 2S 0.00168 -0.00138 0.00065 -0.00055 -0.00006 88 12 H 1S -0.00276 -0.00030 -0.00312 -0.00236 0.00000 89 2S -0.01084 -0.00079 -0.00937 -0.00963 -0.00005 90 13 H 1S 0.03574 0.00151 -0.00005 0.05864 -0.00109 91 2S 0.01128 0.00094 0.00001 0.05640 -0.00264 56 57 58 59 60 56 4YY 0.00146 57 4ZZ -0.00021 0.00220 58 4XY 0.00000 0.00000 0.00176 59 4XZ 0.00000 0.00000 0.00000 0.00116 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 61 5 C 1S -0.00010 0.00000 0.00000 0.00000 -0.00003 62 2S 0.00222 -0.00024 0.00000 0.00000 0.00062 63 2PX 0.00000 0.00000 0.00081 0.00007 0.00000 64 2PY 0.00148 -0.00050 0.00000 0.00000 0.00133 65 2PZ 0.00113 -0.00001 0.00000 0.00000 0.00019 66 3S 0.00359 -0.00093 0.00000 0.00000 0.00040 67 3PX 0.00000 0.00000 0.00053 0.00017 0.00000 68 3PY 0.00158 -0.00094 0.00000 0.00000 0.00023 69 3PZ 0.00087 -0.00038 0.00000 0.00000 0.00026 70 4XX 0.00001 0.00000 0.00000 0.00000 -0.00002 71 4YY -0.00001 -0.00007 0.00000 0.00000 -0.00004 72 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00009 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 75 4YZ -0.00004 0.00000 0.00000 0.00000 -0.00001 76 6 H 1S 0.00001 0.00008 0.00003 0.00013 0.00003 77 2S 0.00004 0.00088 -0.00003 0.00027 0.00005 78 7 H 1S 0.00004 0.00000 0.00002 0.00000 0.00000 79 2S -0.00004 -0.00013 0.00007 0.00000 -0.00001 80 8 H 1S 0.00014 -0.00068 0.00306 0.00149 0.00108 81 2S 0.00081 -0.00171 0.00061 0.00036 0.00021 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00008 0.00004 -0.00001 0.00000 -0.00001 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 -0.00001 -0.00001 -0.00001 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00003 0.00000 -0.00002 0.00000 88 12 H 1S -0.00001 0.00005 0.00000 0.00000 0.00006 89 2S -0.00044 0.00078 0.00000 -0.00001 0.00017 90 13 H 1S -0.00109 0.00790 0.00000 0.00048 0.00000 91 2S -0.00311 0.00745 0.00000 0.00016 0.00000 61 62 63 64 65 61 5 C 1S 2.05123 62 2S -0.01247 0.31380 63 2PX 0.00000 0.00000 0.36191 64 2PY 0.00000 0.00000 0.00000 0.39806 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.41347 66 3S -0.03334 0.23117 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.08050 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09576 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10687 70 4XX -0.00129 -0.00278 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00412 0.00000 0.00000 0.00000 72 4ZZ -0.00141 -0.00023 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00012 0.00031 -0.00010 0.00007 78 7 H 1S -0.00176 0.02895 0.04467 0.03526 0.01876 79 2S -0.00066 0.01059 0.02755 0.02370 0.01164 80 8 H 1S 0.00000 -0.00011 -0.00002 -0.00034 0.00000 81 2S 0.00011 -0.00177 -0.00050 -0.00534 0.00000 82 9 H 1S 0.00000 -0.00028 -0.00052 -0.00020 -0.00040 83 2S 0.00017 -0.00237 -0.00382 -0.00115 -0.00403 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 0.00021 0.00038 0.00007 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00007 0.00049 -0.00005 -0.00003 88 12 H 1S -0.00172 0.02904 0.00167 0.00002 0.09534 89 2S -0.00086 0.01432 0.00056 0.00005 0.06072 90 13 H 1S 0.00000 -0.00015 -0.00001 -0.00027 -0.00032 91 2S 0.00015 -0.00269 -0.00009 -0.00418 -0.00533 66 67 68 69 70 66 3S 0.29263 67 3PX 0.00000 0.07335 68 3PY 0.00000 0.00000 0.07781 69 3PZ 0.00000 0.00000 0.00000 0.08932 70 4XX -0.00264 0.00000 0.00000 0.00000 0.00194 71 4YY -0.00253 0.00000 0.00000 0.00000 -0.00009 72 4ZZ 0.00042 0.00000 0.00000 0.00000 -0.00032 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00004 0.00043 -0.00014 -0.00014 0.00000 77 2S 0.00025 0.00203 -0.00031 -0.00010 0.00000 78 7 H 1S 0.03424 0.02576 0.02114 0.01196 0.00069 79 2S 0.00473 0.02027 0.02461 0.01026 0.00147 80 8 H 1S -0.00258 0.00022 -0.00256 0.00000 0.00001 81 2S -0.00753 0.00143 -0.00647 0.00005 0.00030 82 9 H 1S -0.00492 -0.00424 -0.00105 -0.00109 -0.00006 83 2S -0.00977 -0.00616 -0.00160 -0.00490 -0.00086 84 10 H 1S 0.00015 -0.00009 0.00006 -0.00011 0.00000 85 2S 0.00168 -0.00138 0.00065 -0.00055 -0.00006 86 11 H 1S 0.00006 0.00054 -0.00010 -0.00001 0.00000 87 2S 0.00034 0.00514 -0.00072 -0.00036 -0.00001 88 12 H 1S 0.03574 0.00151 -0.00005 0.05864 -0.00109 89 2S 0.01128 0.00094 0.00001 0.05640 -0.00264 90 13 H 1S -0.00276 -0.00030 -0.00312 -0.00236 0.00000 91 2S -0.01084 -0.00080 -0.00937 -0.00963 -0.00005 71 72 73 74 75 71 4YY 0.00146 72 4ZZ -0.00021 0.00220 73 4XY 0.00000 0.00000 0.00176 74 4XZ 0.00000 0.00000 0.00000 0.00116 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00008 0.00004 -0.00001 0.00000 -0.00001 78 7 H 1S 0.00014 -0.00068 0.00306 0.00149 0.00108 79 2S 0.00081 -0.00171 0.00061 0.00036 0.00021 80 8 H 1S 0.00004 0.00000 0.00002 0.00000 0.00000 81 2S -0.00004 -0.00013 0.00007 0.00000 -0.00001 82 9 H 1S 0.00001 0.00008 0.00003 0.00013 0.00003 83 2S 0.00004 0.00089 -0.00003 0.00027 0.00005 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 0.00003 0.00000 -0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 -0.00001 -0.00001 -0.00001 0.00000 88 12 H 1S -0.00109 0.00790 0.00000 0.00048 0.00000 89 2S -0.00311 0.00745 0.00000 0.00016 0.00000 90 13 H 1S -0.00001 0.00005 0.00000 0.00000 0.00006 91 2S -0.00044 0.00078 0.00000 -0.00001 0.00017 76 77 78 79 80 76 6 H 1S 0.21178 77 2S 0.08422 0.09918 78 7 H 1S 0.00000 -0.00001 0.21547 79 2S 0.00000 -0.00011 0.11093 0.15450 80 8 H 1S -0.00004 -0.00106 0.00000 0.00015 0.21547 81 2S -0.00162 -0.00480 0.00015 0.00087 0.11093 82 9 H 1S 0.00000 0.00000 -0.00004 -0.00162 0.00000 83 2S 0.00000 0.00001 -0.00106 -0.00480 -0.00001 84 10 H 1S -0.00007 -0.00130 0.00000 -0.00001 0.00000 85 2S -0.00200 -0.00510 -0.00001 -0.00031 -0.00001 86 11 H 1S 0.00000 0.00049 0.00000 0.00000 0.00000 87 2S 0.00067 0.00449 -0.00001 -0.00002 -0.00001 88 12 H 1S 0.00000 0.00018 -0.00048 -0.00748 -0.00001 89 2S 0.00019 0.00224 -0.00702 -0.02149 -0.00064 90 13 H 1S 0.00000 0.00057 -0.00001 -0.00042 -0.00048 91 2S 0.00072 0.00567 -0.00064 -0.00118 -0.00702 81 82 83 84 85 81 2S 0.15450 82 9 H 1S 0.00000 0.21178 83 2S -0.00011 0.08422 0.09918 84 10 H 1S 0.00000 0.00000 0.00049 0.21990 85 2S -0.00002 0.00067 0.00449 0.11632 0.16792 86 11 H 1S -0.00001 -0.00007 -0.00130 -0.00059 -0.00945 87 2S -0.00031 -0.00200 -0.00510 -0.00945 -0.03331 88 12 H 1S -0.00042 0.00000 0.00057 0.00000 0.00011 89 2S -0.00118 0.00072 0.00567 0.00010 0.00171 90 13 H 1S -0.00748 0.00000 0.00018 0.00000 0.00000 91 2S -0.02149 0.00019 0.00224 -0.00001 -0.00019 86 87 88 89 90 86 11 H 1S 0.21990 87 2S 0.11632 0.16792 88 12 H 1S 0.00000 0.00000 0.21703 89 2S -0.00001 -0.00019 0.11495 0.16544 90 13 H 1S 0.00000 0.00011 0.00000 0.00039 0.21703 91 2S 0.00010 0.00171 0.00039 0.00476 0.11495 91 91 2S 0.16544 Gross orbital populations: 1 1 1 N 1S 1.99190 2 2S 0.78745 3 2PX 0.74888 4 2PY 0.86376 5 2PZ 0.86476 6 3S 0.88731 7 3PX 0.35608 8 3PY 0.52981 9 3PZ 0.49751 10 4XX -0.00126 11 4YY -0.00713 12 4ZZ 0.00667 13 4XY 0.00935 14 4XZ 0.00337 15 4YZ 0.00423 16 2 C 1S 1.99200 17 2S 0.69366 18 2PX 0.69211 19 2PY 0.60527 20 2PZ 0.74927 21 3S 0.50483 22 3PX 0.22196 23 3PY 0.16461 24 3PZ 0.34555 25 4XX 0.00215 26 4YY 0.00112 27 4ZZ 0.00556 28 4XY 0.01781 29 4XZ 0.01811 30 4YZ 0.00704 31 3 N 1S 1.99190 32 2S 0.78745 33 2PX 0.74887 34 2PY 0.86374 35 2PZ 0.86479 36 3S 0.88731 37 3PX 0.35607 38 3PY 0.52979 39 3PZ 0.49754 40 4XX -0.00126 41 4YY -0.00712 42 4ZZ 0.00667 43 4XY 0.00935 44 4XZ 0.00337 45 4YZ 0.00423 46 4 C 1S 1.99208 47 2S 0.68728 48 2PX 0.65067 49 2PY 0.70091 50 2PZ 0.72586 51 3S 0.56152 52 3PX 0.22180 53 3PY 0.24614 54 3PZ 0.33595 55 4XX 0.00402 56 4YY -0.00175 57 4ZZ 0.00829 58 4XY 0.01320 59 4XZ 0.00882 60 4YZ 0.00580 61 5 C 1S 1.99208 62 2S 0.68728 63 2PX 0.65067 64 2PY 0.70092 65 2PZ 0.72586 66 3S 0.56153 67 3PX 0.22180 68 3PY 0.24614 69 3PZ 0.33595 70 4XX 0.00402 71 4YY -0.00175 72 4ZZ 0.00829 73 4XY 0.01320 74 4XZ 0.00882 75 4YZ 0.00580 76 6 H 1S 0.51621 77 2S 0.18761 78 7 H 1S 0.53178 79 2S 0.32970 80 8 H 1S 0.53178 81 2S 0.32970 82 9 H 1S 0.51621 83 2S 0.18761 84 10 H 1S 0.53739 85 2S 0.32297 86 11 H 1S 0.53739 87 2S 0.32297 88 12 H 1S 0.53358 89 2S 0.32696 90 13 H 1S 0.53358 91 2S 0.32697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.897888 0.321395 -0.090722 -0.071897 0.347615 0.001423 2 C 0.321395 4.840610 0.321381 -0.080373 -0.080374 -0.037667 3 N -0.090722 0.321381 6.897915 0.347618 -0.071895 0.304914 4 C -0.071897 -0.080373 0.347618 4.984957 0.363110 -0.045757 5 C 0.347615 -0.080374 -0.071895 0.363110 4.984959 0.002404 6 H 0.001423 -0.037667 0.304914 -0.045757 0.002404 0.479398 7 H -0.031759 0.007007 0.005922 -0.025158 0.359196 -0.000116 8 H 0.005923 0.007007 -0.031759 0.359194 -0.025156 -0.007525 9 H 0.304915 -0.037669 0.001422 0.002403 -0.045758 0.000000 10 H -0.040471 0.376719 -0.048425 0.005341 0.001005 -0.008479 11 H -0.048420 0.376719 -0.040471 0.001006 0.005342 0.005649 12 H -0.050162 0.003142 -0.003053 -0.051509 0.371659 0.002610 13 H -0.003053 0.003142 -0.050163 0.371659 -0.051510 0.006963 7 8 9 10 11 12 1 N -0.031759 0.005923 0.304915 -0.040471 -0.048420 -0.050162 2 C 0.007007 0.007007 -0.037669 0.376719 0.376719 0.003142 3 N 0.005922 -0.031759 0.001422 -0.048425 -0.040471 -0.003053 4 C -0.025158 0.359194 0.002403 0.005341 0.001006 -0.051509 5 C 0.359196 -0.025156 -0.045758 0.001005 0.005342 0.371659 6 H -0.000116 -0.007525 0.000000 -0.008479 0.005649 0.002610 7 H 0.591819 0.001170 -0.007524 -0.000325 -0.000029 -0.036476 8 H 0.001170 0.591825 -0.000116 -0.000029 -0.000325 -0.002247 9 H -0.007524 -0.000116 0.479399 0.005650 -0.008480 0.006963 10 H -0.000325 -0.000029 0.005650 0.620459 -0.052791 0.001917 11 H -0.000029 -0.000325 -0.008480 -0.052791 0.620453 -0.000205 12 H -0.036476 -0.002247 0.006963 0.001917 -0.000205 0.612365 13 H -0.002246 -0.036478 0.002610 -0.000205 0.001916 0.005538 13 1 N -0.003053 2 C 0.003142 3 N -0.050163 4 C 0.371659 5 C -0.051510 6 H 0.006963 7 H -0.002246 8 H -0.036478 9 H 0.002610 10 H -0.000205 11 H 0.001916 12 H 0.005538 13 H 0.612371 Mulliken atomic charges: 1 1 N -0.542675 2 C -0.021038 3 N -0.542683 4 C -0.160592 5 C -0.160597 6 H 0.296183 7 H 0.138518 8 H 0.138517 9 H 0.296184 10 H 0.139634 11 H 0.139636 12 H 0.139458 13 H 0.139456 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.246491 2 C 0.258232 3 N -0.246500 4 C 0.117380 5 C 0.117379 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.508878 2 C 0.576055 3 N -0.508887 4 C 0.304171 5 C 0.304167 6 H 0.098634 7 H -0.036868 8 H -0.036870 9 H 0.098635 10 H -0.075706 11 H -0.075702 12 H -0.069373 13 H -0.069379 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.410242 2 C 0.424647 3 N -0.410253 4 C 0.197922 5 C 0.197927 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8657 Y= 0.0000 Z= 0.0001 Tot= 0.8657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2763 YY= -35.5522 ZZ= -29.3623 XY= -0.0003 XZ= 0.0001 YZ= 4.5375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4540 YY= -3.8220 ZZ= 2.3680 XY= -0.0003 XZ= 0.0001 YZ= 4.5375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8232 YYY= 0.0006 ZZZ= -0.0002 XYY= 4.8064 XXY= 0.0004 XXZ= -0.0002 XZZ= -1.2608 YZZ= -0.0003 YYZ= 0.0006 XYZ= -1.9476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.1688 YYYY= -215.3129 ZZZZ= -61.2138 XXXY= -0.0003 XXXZ= 0.0006 YYYX= -0.0012 YYYZ= 17.2299 ZZZX= 0.0002 ZZZY= 6.2292 XXYY= -70.0353 XXZZ= -45.3672 YYZZ= -40.0069 XXYZ= 3.0757 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 1.921107118635D+02 E-N=-9.150897004917D+02 KE= 2.264342831168D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.31502 21.96036 2 (A)--O -14.31501 21.96044 3 (A)--O -10.22569 15.88677 4 (A)--O -10.20471 15.88262 5 (A)--O -10.20450 15.88824 6 (A)--O -0.94296 1.62582 7 (A)--O -0.84054 1.92114 8 (A)--O -0.73220 1.47931 9 (A)--O -0.60482 1.57035 10 (A)--O -0.60447 1.38885 11 (A)--O -0.50574 1.13984 12 (A)--O -0.49952 1.14071 13 (A)--O -0.43539 1.12432 14 (A)--O -0.40949 1.33523 15 (A)--O -0.38243 1.42707 16 (A)--O -0.36863 1.45130 17 (A)--O -0.36474 1.40199 18 (A)--O -0.35051 1.18062 19 (A)--O -0.23740 1.73231 20 (A)--O -0.21722 1.71985 21 (A)--V 0.07500 0.93863 22 (A)--V 0.09233 0.97038 23 (A)--V 0.13993 1.00074 24 (A)--V 0.14371 1.29786 25 (A)--V 0.15896 1.44623 26 (A)--V 0.16110 1.13658 27 (A)--V 0.17390 1.18877 28 (A)--V 0.18749 1.67913 29 (A)--V 0.20137 1.10237 30 (A)--V 0.22470 1.39952 31 (A)--V 0.25889 1.55857 32 (A)--V 0.27215 1.89770 33 (A)--V 0.31062 1.96976 34 (A)--V 0.53475 1.99290 35 (A)--V 0.54706 2.01678 36 (A)--V 0.55791 1.95179 37 (A)--V 0.56875 2.32832 38 (A)--V 0.59291 1.91083 39 (A)--V 0.61046 2.46613 40 (A)--V 0.64098 2.52134 41 (A)--V 0.70097 2.39870 42 (A)--V 0.74815 1.98968 43 (A)--V 0.74878 2.53202 44 (A)--V 0.79172 2.22845 45 (A)--V 0.81368 2.49997 46 (A)--V 0.83779 2.67385 47 (A)--V 0.84298 2.69104 48 (A)--V 0.84861 2.64982 49 (A)--V 0.88146 2.76672 50 (A)--V 0.92102 2.80927 51 (A)--V 0.92865 2.50118 52 (A)--V 0.93003 3.08905 53 (A)--V 0.95015 2.71856 54 (A)--V 0.96580 2.64998 55 (A)--V 0.97188 2.45793 56 (A)--V 1.06221 2.18171 57 (A)--V 1.07346 2.27569 58 (A)--V 1.27810 2.41037 59 (A)--V 1.33510 2.24793 60 (A)--V 1.38233 2.46236 61 (A)--V 1.49422 2.53093 62 (A)--V 1.50207 2.45515 63 (A)--V 1.66056 2.83726 64 (A)--V 1.68014 2.96233 65 (A)--V 1.83954 3.33724 66 (A)--V 1.86561 3.07804 67 (A)--V 1.88418 3.44434 68 (A)--V 1.92852 3.21219 69 (A)--V 2.01505 3.53165 70 (A)--V 2.02457 3.40464 71 (A)--V 2.04504 3.37880 72 (A)--V 2.06420 3.41485 73 (A)--V 2.11303 3.49423 74 (A)--V 2.11407 3.56657 75 (A)--V 2.22479 3.53460 76 (A)--V 2.26012 3.66529 77 (A)--V 2.29145 3.56420 78 (A)--V 2.40638 3.83255 79 (A)--V 2.44487 3.82079 80 (A)--V 2.48002 3.88183 81 (A)--V 2.49778 3.99465 82 (A)--V 2.59951 4.06830 83 (A)--V 2.63283 4.20482 84 (A)--V 2.68183 4.35911 85 (A)--V 2.71697 4.21774 86 (A)--V 2.89632 4.54634 87 (A)--V 3.89505 10.10097 88 (A)--V 3.96297 10.21899 89 (A)--V 4.21108 10.27469 90 (A)--V 4.39137 10.35447 91 (A)--V 4.46973 10.39985 Total kinetic energy from orbitals= 2.264342831168D+02 Exact polarizability: 47.843 0.000 41.628 0.000 3.328 40.586 Approx polarizability: 61.968 0.000 57.298 0.000 5.292 57.713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000329159 -0.000171851 -0.000173433 2 6 -0.000352284 -0.000000392 0.000250241 3 7 0.000053779 0.000172243 0.000368377 4 6 -0.000090112 -0.000021423 -0.000497972 5 6 0.000439947 0.000021326 0.000249736 6 1 0.000013462 -0.000047587 -0.000059432 7 1 -0.000011347 -0.000008708 -0.000002193 8 1 -0.000001784 0.000008746 0.000011459 9 1 0.000060406 0.000047392 0.000006735 10 1 0.000151540 0.000093082 -0.000076934 11 1 0.000123104 -0.000092866 -0.000117310 12 1 -0.000028296 0.000132627 0.000020947 13 1 -0.000029256 -0.000132590 0.000019778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497972 RMS 0.000172534 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000329( 1) -0.000172( 14) -0.000173( 27) 2 C -0.000352( 2) 0.000000( 15) 0.000250( 28) 3 N 0.000054( 3) 0.000172( 16) 0.000368( 29) 4 C -0.000090( 4) -0.000021( 17) -0.000498( 30) 5 C 0.000440( 5) 0.000021( 18) 0.000250( 31) 6 H 0.000013( 6) -0.000048( 19) -0.000059( 32) 7 H -0.000011( 7) -0.000009( 20) -0.000002( 33) 8 H -0.000002( 8) 0.000009( 21) 0.000011( 34) 9 H 0.000060( 9) 0.000047( 22) 0.000007( 35) 10 H 0.000152( 10) 0.000093( 23) -0.000077( 36) 11 H 0.000123( 11) -0.000093( 24) -0.000117( 37) 12 H -0.000028( 12) 0.000133( 25) 0.000021( 38) 13 H -0.000029( 13) -0.000133( 26) 0.000020( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000497972 RMS 0.000172534 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.1107118635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 192.1107118635 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) = -228.608301929 A.U. after 8 cycles Convg = 0.9541D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31456 -14.31455 -10.22308 -10.20702 -10.20682 Alpha occ. eigenvalues -- -0.94276 -0.84037 -0.73297 -0.60604 -0.60381 Alpha occ. eigenvalues -- -0.50586 -0.49973 -0.43553 -0.41064 -0.38328 Alpha occ. eigenvalues -- -0.36825 -0.36336 -0.35278 -0.23731 -0.21640 Alpha virt. eigenvalues -- 0.07467 0.09274 0.13893 0.14218 0.15721 Alpha virt. eigenvalues -- 0.16038 0.17524 0.18750 0.19800 0.22669 Alpha virt. eigenvalues -- 0.25768 0.27288 0.30994 0.53452 0.54699 Alpha virt. eigenvalues -- 0.55896 0.56681 0.59119 0.61064 0.63897 Alpha virt. eigenvalues -- 0.70109 0.74889 0.74964 0.79150 0.81299 Alpha virt. eigenvalues -- 0.83946 0.84300 0.84821 0.88059 0.91863 Alpha virt. eigenvalues -- 0.93024 0.93035 0.94937 0.96567 0.97182 Alpha virt. eigenvalues -- 1.06233 1.07363 1.27719 1.33624 1.38223 Alpha virt. eigenvalues -- 1.49484 1.50009 1.66076 1.67973 1.83801 Alpha virt. eigenvalues -- 1.86578 1.88489 1.92778 2.01435 2.02483 Alpha virt. eigenvalues -- 2.04592 2.06327 2.11242 2.11346 2.22472 Alpha virt. eigenvalues -- 2.25991 2.29252 2.40595 2.44348 2.48012 Alpha virt. eigenvalues -- 2.49823 2.59804 2.63308 2.68157 2.71795 Alpha virt. eigenvalues -- 2.89633 3.89553 3.96347 4.20979 4.39300 Alpha virt. eigenvalues -- 4.46749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.894536 0.320090 -0.089961 -0.072778 0.349452 0.001396 2 C 0.320090 4.840680 0.320075 -0.079707 -0.079707 -0.037532 3 N -0.089961 0.320075 6.894564 0.349454 -0.072776 0.305219 4 C -0.072778 -0.079707 0.349454 4.987350 0.361965 -0.045837 5 C 0.349452 -0.079707 -0.072776 0.361965 4.987352 0.002408 6 H 0.001396 -0.037532 0.305219 -0.045837 0.002408 0.478477 7 H -0.031861 0.007033 0.006043 -0.025232 0.356341 -0.000114 8 H 0.006044 0.007033 -0.031861 0.356338 -0.025230 -0.007649 9 H 0.305221 -0.037534 0.001395 0.002407 -0.045838 -0.000003 10 H -0.040232 0.378665 -0.048119 0.005315 0.000963 -0.008346 11 H -0.048114 0.378664 -0.040232 0.000965 0.005316 0.005550 12 H -0.050204 0.003124 -0.003093 -0.051853 0.370511 0.002608 13 H -0.003093 0.003124 -0.050205 0.370510 -0.051853 0.007019 7 8 9 10 11 12 1 N -0.031861 0.006044 0.305221 -0.040232 -0.048114 -0.050204 2 C 0.007033 0.007033 -0.037534 0.378665 0.378664 0.003124 3 N 0.006043 -0.031861 0.001395 -0.048119 -0.040232 -0.003093 4 C -0.025232 0.356338 0.002407 0.005315 0.000965 -0.051853 5 C 0.356341 -0.025230 -0.045838 0.000963 0.005316 0.370511 6 H -0.000114 -0.007649 -0.000003 -0.008346 0.005550 0.002608 7 H 0.603267 0.001234 -0.007649 -0.000327 -0.000029 -0.037594 8 H 0.001234 0.603273 -0.000114 -0.000029 -0.000327 -0.002219 9 H -0.007649 -0.000114 0.478478 0.005551 -0.008347 0.007019 10 H -0.000327 -0.000029 0.005551 0.609105 -0.050786 0.001918 11 H -0.000029 -0.000327 -0.008347 -0.050786 0.609098 -0.000206 12 H -0.037594 -0.002219 0.007019 0.001918 -0.000206 0.617405 13 H -0.002219 -0.037596 0.002608 -0.000206 0.001917 0.005617 13 1 N -0.003093 2 C 0.003124 3 N -0.050205 4 C 0.370510 5 C -0.051853 6 H 0.007019 7 H -0.002219 8 H -0.037596 9 H 0.002608 10 H -0.000206 11 H 0.001917 12 H 0.005617 13 H 0.617411 Mulliken atomic charges: 1 1 N -0.540496 2 C -0.024008 3 N -0.540504 4 C -0.158898 5 C -0.158903 6 H 0.296805 7 H 0.131106 8 H 0.131104 9 H 0.296806 10 H 0.146527 11 H 0.146529 12 H 0.136967 13 H 0.136964 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.243690 2 C 0.269048 3 N -0.243699 4 C 0.109171 5 C 0.109170 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.507262 2 C 0.570766 3 N -0.507272 4 C 0.307062 5 C 0.307058 6 H 0.099569 7 H -0.043848 8 H -0.043850 9 H 0.099571 10 H -0.068462 11 H -0.068456 12 H -0.072434 13 H -0.072441 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.407692 2 C 0.433848 3 N -0.407703 4 C 0.190770 5 C 0.190776 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.5257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6358 Y= 0.0000 Z= 0.0001 Tot= 0.6358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2803 YY= -35.6059 ZZ= -29.3575 XY= -0.0003 XZ= 0.0001 YZ= 4.5470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4676 YY= -3.8580 ZZ= 2.3904 XY= -0.0003 XZ= 0.0001 YZ= 4.5470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9376 YYY= 0.0007 ZZZ= -0.0002 XYY= 4.4545 XXY= 0.0004 XXZ= -0.0002 XZZ= -1.4989 YZZ= -0.0003 YYZ= 0.0006 XYZ= -1.9581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.0609 YYYY= -215.5904 ZZZZ= -61.2495 XXXY= -0.0003 XXXZ= 0.0006 YYYX= -0.0012 YYYZ= 17.2370 ZZZX= 0.0002 ZZZY= 6.2945 XXYY= -70.3424 XXZZ= -45.2727 YYZZ= -40.0387 XXYZ= 3.0688 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 1.921107118635D+02 E-N=-9.150807758065D+02 KE= 2.264345534024D+02 Exact polarizability: 47.916 0.000 41.708 0.000 3.335 40.576 Approx polarizability: 62.137 0.000 57.404 0.000 5.311 57.707 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000955241 -0.000240777 0.000188325 2 6 -0.001638448 0.000000425 0.000000430 3 7 0.000954414 0.000240643 -0.000188718 4 6 -0.000494844 -0.000243021 0.000293781 5 6 -0.000494676 0.000242803 -0.000293683 6 1 -0.000121140 0.000060672 -0.000014328 7 1 0.000141786 -0.000216459 -0.000121346 8 1 0.000141716 0.000216424 0.000121320 9 1 -0.000121108 -0.000060978 0.000014524 10 1 0.000353497 -0.000002089 -0.000374385 11 1 0.000353689 0.000002412 0.000374144 12 1 -0.000015028 0.000058996 0.000025151 13 1 -0.000015100 -0.000059049 -0.000025217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638448 RMS 0.000399179 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.1107118635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 192.1107118635 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) = -228.609589174 A.U. after 8 cycles Convg = 0.7579D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31550 -14.31550 -10.22832 -10.20240 -10.20220 Alpha occ. eigenvalues -- -0.94320 -0.84074 -0.73149 -0.60583 -0.60294 Alpha occ. eigenvalues -- -0.50567 -0.49943 -0.43527 -0.40841 -0.38156 Alpha occ. eigenvalues -- -0.36895 -0.36606 -0.34823 -0.23750 -0.21806 Alpha virt. eigenvalues -- 0.07501 0.09168 0.14043 0.14515 0.15794 Alpha virt. eigenvalues -- 0.16492 0.17257 0.18752 0.20501 0.22292 Alpha virt. eigenvalues -- 0.26014 0.27146 0.31136 0.53486 0.54695 Alpha virt. eigenvalues -- 0.55640 0.57083 0.59491 0.61051 0.64298 Alpha virt. eigenvalues -- 0.70082 0.74740 0.74790 0.79192 0.81430 Alpha virt. eigenvalues -- 0.83497 0.84284 0.85013 0.88227 0.92323 Alpha virt. eigenvalues -- 0.92709 0.92972 0.95103 0.96612 0.97203 Alpha virt. eigenvalues -- 1.06212 1.07330 1.27898 1.33397 1.38242 Alpha virt. eigenvalues -- 1.49360 1.50405 1.66034 1.68054 1.84106 Alpha virt. eigenvalues -- 1.86541 1.88345 1.92925 2.01569 2.02430 Alpha virt. eigenvalues -- 2.04414 2.06511 2.11365 2.11471 2.22484 Alpha virt. eigenvalues -- 2.26030 2.29036 2.40679 2.44622 2.47994 Alpha virt. eigenvalues -- 2.49733 2.60097 2.63256 2.68208 2.71599 Alpha virt. eigenvalues -- 2.89631 3.89456 3.96244 4.21233 4.38975 Alpha virt. eigenvalues -- 4.47196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.901445 0.322587 -0.091467 -0.071015 0.345610 0.001450 2 C 0.322587 4.841050 0.322573 -0.081041 -0.081042 -0.037801 3 N -0.091467 0.322573 6.901471 0.345613 -0.071013 0.304590 4 C -0.071015 -0.081041 0.345613 4.983061 0.364145 -0.045668 5 C 0.345610 -0.081042 -0.071013 0.364145 4.983065 0.002399 6 H 0.001450 -0.037801 0.304590 -0.045668 0.002399 0.480310 7 H -0.031645 0.006979 0.005805 -0.025072 0.361852 -0.000117 8 H 0.005805 0.006979 -0.031646 0.361850 -0.025070 -0.007402 9 H 0.304592 -0.037802 0.001449 0.002398 -0.045669 0.000003 10 H -0.040710 0.374625 -0.048726 0.005365 0.001051 -0.008612 11 H -0.048722 0.374625 -0.040711 0.001052 0.005366 0.005749 12 H -0.050128 0.003163 -0.003016 -0.051181 0.372778 0.002612 13 H -0.003016 0.003163 -0.050128 0.372778 -0.051182 0.006908 7 8 9 10 11 12 1 N -0.031645 0.005805 0.304592 -0.040710 -0.048722 -0.050128 2 C 0.006979 0.006979 -0.037802 0.374625 0.374625 0.003163 3 N 0.005805 -0.031646 0.001449 -0.048726 -0.040711 -0.003016 4 C -0.025072 0.361850 0.002398 0.005365 0.001052 -0.051181 5 C 0.361852 -0.025070 -0.045669 0.001051 0.005366 0.372778 6 H -0.000117 -0.007402 0.000003 -0.008612 0.005749 0.002612 7 H 0.580618 0.001106 -0.007401 -0.000323 -0.000030 -0.035378 8 H 0.001106 0.580622 -0.000117 -0.000030 -0.000323 -0.002270 9 H -0.007401 -0.000117 0.480311 0.005750 -0.008613 0.006908 10 H -0.000323 -0.000030 0.005750 0.632044 -0.054845 0.001916 11 H -0.000030 -0.000323 -0.008613 -0.054845 0.632039 -0.000203 12 H -0.035378 -0.002270 0.006908 0.001916 -0.000203 0.607385 13 H -0.002269 -0.035380 0.002613 -0.000203 0.001916 0.005459 13 1 N -0.003016 2 C 0.003163 3 N -0.050128 4 C 0.372778 5 C -0.051182 6 H 0.006908 7 H -0.002269 8 H -0.035380 9 H 0.002613 10 H -0.000203 11 H 0.001916 12 H 0.005459 13 H 0.607389 Mulliken atomic charges: 1 1 N -0.544786 2 C -0.018059 3 N -0.544794 4 C -0.162286 5 C -0.162291 6 H 0.295578 7 H 0.145876 8 H 0.145875 9 H 0.295579 10 H 0.132700 11 H 0.132701 12 H 0.141954 13 H 0.141953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.249207 2 C 0.247341 3 N -0.249215 4 C 0.125542 5 C 0.125539 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.510421 2 C 0.581260 3 N -0.510430 4 C 0.301245 5 C 0.301242 6 H 0.097750 7 H -0.029923 8 H -0.029925 9 H 0.097751 10 H -0.082982 11 H -0.082978 12 H -0.066292 13 H -0.066297 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.412670 2 C 0.415301 3 N -0.412680 4 C 0.205022 5 C 0.205027 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0954 Y= 0.0000 Z= 0.0001 Tot= 1.0954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2753 YY= -35.4987 ZZ= -29.3678 XY= -0.0003 XZ= 0.0001 YZ= 4.5279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4386 YY= -3.7847 ZZ= 2.3461 XY= -0.0003 XZ= 0.0001 YZ= 4.5279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7093 YYY= 0.0006 ZZZ= -0.0002 XYY= 5.1558 XXY= 0.0004 XXZ= -0.0002 XZZ= -1.0222 YZZ= -0.0003 YYZ= 0.0006 XYZ= -1.9374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.3039 YYYY= -215.0373 ZZZZ= -61.1818 XXXY= -0.0002 XXXZ= 0.0006 YYYX= -0.0012 YYYZ= 17.2221 ZZZX= 0.0002 ZZZY= 6.1640 XXYY= -69.7345 XXZZ= -45.4669 YYZZ= -39.9757 XXYZ= 3.0817 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 1.921107118635D+02 E-N=-9.150982295729D+02 KE= 2.264340298040D+02 Exact polarizability: 47.778 0.000 41.555 0.000 3.319 40.595 Approx polarizability: 61.818 0.000 57.202 0.000 5.275 57.723 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001297997 -0.000414967 0.000173519 2 6 0.000783179 0.000000556 0.000000369 3 7 -0.001298883 0.000414735 -0.000173868 4 6 0.000921824 -0.000681619 -0.000228414 5 6 0.000921941 0.000681325 0.000228483 6 1 0.000210774 -0.000137592 0.000114328 7 1 -0.000138353 0.000191941 0.000133805 8 1 -0.000138465 -0.000191973 -0.000133852 9 1 0.000210819 0.000137342 -0.000114126 10 1 -0.000037600 0.000047106 0.000197445 11 1 -0.000037487 -0.000046806 -0.000197689 12 1 -0.000049817 -0.000066009 -0.000285736 13 1 -0.000049933 0.000065961 0.000285736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298883 RMS 0.000443921 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.1107118635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 192.1107118635 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) = -228.608934431 A.U. after 8 cycles Convg = 0.7297D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31702 -14.31303 -10.22570 -10.20612 -10.20310 Alpha occ. eigenvalues -- -0.94300 -0.84053 -0.73223 -0.60540 -0.60391 Alpha occ. eigenvalues -- -0.50599 -0.49931 -0.43541 -0.40950 -0.38254 Alpha occ. eigenvalues -- -0.36861 -0.36472 -0.35042 -0.23761 -0.21703 Alpha virt. eigenvalues -- 0.07457 0.09263 0.13956 0.14375 0.15895 Alpha virt. eigenvalues -- 0.16135 0.17385 0.18752 0.20147 0.22471 Alpha virt. eigenvalues -- 0.25889 0.27220 0.31064 0.53473 0.54702 Alpha virt. eigenvalues -- 0.55791 0.56871 0.59287 0.61050 0.64103 Alpha virt. eigenvalues -- 0.70089 0.74755 0.74939 0.79176 0.81361 Alpha virt. eigenvalues -- 0.83781 0.84281 0.84877 0.88139 0.92106 Alpha virt. eigenvalues -- 0.92827 0.93029 0.94989 0.96615 0.97199 Alpha virt. eigenvalues -- 1.06222 1.07348 1.27810 1.33510 1.38232 Alpha virt. eigenvalues -- 1.49419 1.50211 1.66055 1.68014 1.83953 Alpha virt. eigenvalues -- 1.86560 1.88418 1.92851 2.01498 2.02463 Alpha virt. eigenvalues -- 2.04502 2.06419 2.11254 2.11457 2.22479 Alpha virt. eigenvalues -- 2.26010 2.29145 2.40636 2.44485 2.47999 Alpha virt. eigenvalues -- 2.49781 2.59950 2.63283 2.68182 2.71697 Alpha virt. eigenvalues -- 2.89632 3.89498 3.96303 4.21107 4.39135 Alpha virt. eigenvalues -- 4.46974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.884681 0.324604 -0.090709 -0.070870 0.349080 0.001481 2 C 0.324604 4.840798 0.317990 -0.080848 -0.079882 -0.037765 3 N -0.090709 0.317990 6.911390 0.346105 -0.072931 0.303448 4 C -0.070870 -0.080848 0.346105 4.990858 0.362954 -0.046037 5 C 0.349080 -0.079882 -0.072931 0.362954 4.979533 0.002466 6 H 0.001481 -0.037765 0.303448 -0.046037 0.002466 0.484594 7 H -0.031148 0.006878 0.005864 -0.025519 0.361480 -0.000119 8 H 0.005981 0.007143 -0.032387 0.356756 -0.024773 -0.007579 9 H 0.306299 -0.037560 0.001365 0.002346 -0.045478 0.000000 10 H -0.040773 0.376984 -0.049181 0.005384 0.001062 -0.008389 11 H -0.047673 0.376437 -0.040167 0.000949 0.005299 0.005641 12 H -0.050170 0.003214 -0.003159 -0.052287 0.372284 0.002655 13 H -0.002949 0.003070 -0.050160 0.371029 -0.050732 0.007042 7 8 9 10 11 12 1 N -0.031148 0.005981 0.306299 -0.040773 -0.047673 -0.050170 2 C 0.006878 0.007143 -0.037560 0.376984 0.376437 0.003214 3 N 0.005864 -0.032387 0.001365 -0.049181 -0.040167 -0.003159 4 C -0.025519 0.356756 0.002346 0.005384 0.000949 -0.052287 5 C 0.361480 -0.024773 -0.045478 0.001062 0.005299 0.372284 6 H -0.000119 -0.007579 0.000000 -0.008389 0.005641 0.002655 7 H 0.582562 0.001169 -0.007465 -0.000320 -0.000036 -0.035724 8 H 0.001169 0.601263 -0.000112 -0.000023 -0.000331 -0.002190 9 H -0.007465 -0.000112 0.474276 0.005656 -0.008562 0.006885 10 H -0.000320 -0.000023 0.005656 0.620858 -0.052795 0.001940 11 H -0.000036 -0.000331 -0.008562 -0.052795 0.620073 -0.000209 12 H -0.035724 -0.002190 0.006885 0.001940 -0.000209 0.610750 13 H -0.002299 -0.037238 0.002568 -0.000201 0.001893 0.005538 13 1 N -0.002949 2 C 0.003070 3 N -0.050160 4 C 0.371029 5 C -0.050732 6 H 0.007042 7 H -0.002299 8 H -0.037238 9 H 0.002568 10 H -0.000201 11 H 0.001893 12 H 0.005538 13 H 0.613983 Mulliken atomic charges: 1 1 N -0.537834 2 C -0.021063 3 N -0.547468 4 C -0.160821 5 C -0.160363 6 H 0.292562 7 H 0.144678 8 H 0.132320 9 H 0.299782 10 H 0.139797 11 H 0.139480 12 H 0.140474 13 H 0.138456 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.238052 2 C 0.258215 3 N -0.254906 4 C 0.109954 5 C 0.124789 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.505891 2 C 0.575985 3 N -0.511808 4 C 0.305451 5 C 0.302844 6 H 0.094112 7 H -0.030957 8 H -0.042803 9 H 0.103148 10 H -0.075897 11 H -0.075482 12 H -0.068018 13 H -0.070685 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.402742 2 C 0.424607 3 N -0.417695 4 C 0.191962 5 C 0.203868 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8656 Y= -0.1999 Z= -0.0159 Tot= 0.8885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2768 YY= -35.5528 ZZ= -29.3625 XY= -0.0575 XZ= 0.0071 YZ= 4.5372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4539 YY= -3.8221 ZZ= 2.3682 XY= -0.0575 XZ= 0.0071 YZ= 4.5372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8243 YYY= -0.7748 ZZZ= -0.0281 XYY= 4.8054 XXY= -0.3516 XXZ= -0.0217 XZZ= -1.2608 YZZ= -0.1643 YYZ= -0.0563 XYZ= -1.9476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.1732 YYYY= -215.3178 ZZZZ= -61.2149 XXXY= -0.3431 XXXZ= -0.0325 YYYX= -0.2465 YYYZ= 17.2285 ZZZX= 0.0582 ZZZY= 6.2283 XXYY= -70.0377 XXZZ= -45.3677 YYZZ= -40.0080 XXYZ= 3.0751 YYXZ= 0.0238 ZZXY= -0.0368 N-N= 1.921107118635D+02 E-N=-9.150895507182D+02 KE= 2.264342897549D+02 Exact polarizability: 47.845 0.077 41.634 0.008 3.328 40.585 Approx polarizability: 61.973 0.118 57.310 0.016 5.294 57.715 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003777 0.001100103 -0.000227216 2 6 -0.000435517 -0.001303585 -0.000023968 3 7 -0.000339420 0.001767479 -0.000595257 4 6 0.000293111 -0.000926674 0.000069690 5 6 0.000132301 -0.000013094 0.000006946 6 1 0.000186782 -0.000466778 0.000307317 7 1 -0.000162892 0.000081305 0.000128283 8 1 0.000152943 0.000113439 0.000114575 9 1 -0.000096736 -0.000398973 0.000201459 10 1 0.000176175 0.000041995 -0.000042919 11 1 0.000159840 -0.000002347 0.000141292 12 1 -0.000013407 -0.000000047 -0.000171581 13 1 -0.000056956 0.000007178 0.000091378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767479 RMS 0.000466546 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.1107118635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 192.1107118635 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) = -228.608934485 A.U. after 8 cycles Convg = 0.7299D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31703 -14.31303 -10.22570 -10.20612 -10.20310 Alpha occ. eigenvalues -- -0.94300 -0.84052 -0.73223 -0.60540 -0.60390 Alpha occ. eigenvalues -- -0.50599 -0.49931 -0.43541 -0.40950 -0.38254 Alpha occ. eigenvalues -- -0.36861 -0.36472 -0.35042 -0.23761 -0.21703 Alpha virt. eigenvalues -- 0.07457 0.09263 0.13956 0.14375 0.15895 Alpha virt. eigenvalues -- 0.16135 0.17385 0.18752 0.20147 0.22471 Alpha virt. eigenvalues -- 0.25889 0.27220 0.31064 0.53472 0.54702 Alpha virt. eigenvalues -- 0.55791 0.56871 0.59287 0.61050 0.64103 Alpha virt. eigenvalues -- 0.70089 0.74755 0.74939 0.79175 0.81361 Alpha virt. eigenvalues -- 0.83781 0.84281 0.84877 0.88139 0.92106 Alpha virt. eigenvalues -- 0.92827 0.93029 0.94989 0.96615 0.97199 Alpha virt. eigenvalues -- 1.06222 1.07348 1.27810 1.33510 1.38232 Alpha virt. eigenvalues -- 1.49418 1.50211 1.66055 1.68014 1.83953 Alpha virt. eigenvalues -- 1.86560 1.88418 1.92851 2.01498 2.02463 Alpha virt. eigenvalues -- 2.04502 2.06419 2.11253 2.11457 2.22479 Alpha virt. eigenvalues -- 2.26010 2.29145 2.40636 2.44485 2.47999 Alpha virt. eigenvalues -- 2.49781 2.59950 2.63283 2.68183 2.71697 Alpha virt. eigenvalues -- 2.89632 3.89498 3.96303 4.21107 4.39135 Alpha virt. eigenvalues -- 4.46974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.911363 0.318004 -0.090709 -0.072933 0.346103 0.001366 2 C 0.318004 4.840798 0.324590 -0.079881 -0.080848 -0.037558 3 N -0.090709 0.324590 6.884708 0.349083 -0.070868 0.306298 4 C -0.072933 -0.079881 0.349083 4.979530 0.362954 -0.045477 5 C 0.346103 -0.080848 -0.070868 0.362954 4.990861 0.002347 6 H 0.001366 -0.037558 0.306298 -0.045477 0.002347 0.474274 7 H -0.032386 0.007143 0.005981 -0.024775 0.356758 -0.000112 8 H 0.005865 0.006877 -0.031149 0.361477 -0.025517 -0.007465 9 H 0.303450 -0.037767 0.001480 0.002466 -0.046038 0.000000 10 H -0.040167 0.376438 -0.047678 0.005298 0.000947 -0.008561 11 H -0.049176 0.376983 -0.040773 0.001063 0.005385 0.005656 12 H -0.050159 0.003070 -0.002950 -0.050731 0.371029 0.002568 13 H -0.003159 0.003214 -0.050171 0.372284 -0.052288 0.006884 7 8 9 10 11 12 1 N -0.032386 0.005865 0.303450 -0.040167 -0.049176 -0.050159 2 C 0.007143 0.006877 -0.037767 0.376438 0.376983 0.003070 3 N 0.005981 -0.031149 0.001480 -0.047678 -0.040773 -0.002950 4 C -0.024775 0.361477 0.002466 0.005298 0.001063 -0.050731 5 C 0.356758 -0.025517 -0.046038 0.000947 0.005385 0.371029 6 H -0.000112 -0.007465 0.000000 -0.008561 0.005656 0.002568 7 H 0.601258 0.001169 -0.007578 -0.000331 -0.000023 -0.037236 8 H 0.001169 0.582568 -0.000119 -0.000036 -0.000320 -0.002300 9 H -0.007578 -0.000119 0.484595 0.005641 -0.008390 0.007042 10 H -0.000331 -0.000036 0.005641 0.620079 -0.052795 0.001894 11 H -0.000023 -0.000320 -0.008390 -0.052795 0.620852 -0.000201 12 H -0.037236 -0.002300 0.007042 0.001894 -0.000201 0.613978 13 H -0.002190 -0.035726 0.002655 -0.000209 0.001940 0.005538 13 1 N -0.003159 2 C 0.003214 3 N -0.050171 4 C 0.372284 5 C -0.052288 6 H 0.006884 7 H -0.002190 8 H -0.035726 9 H 0.002655 10 H -0.000209 11 H 0.001940 12 H 0.005538 13 H 0.610756 Mulliken atomic charges: 1 1 N -0.547461 2 C -0.021063 3 N -0.537842 4 C -0.160358 5 C -0.160826 6 H 0.299781 7 H 0.132321 8 H 0.144675 9 H 0.292564 10 H 0.139479 11 H 0.139799 12 H 0.138457 13 H 0.140472 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.254897 2 C 0.258216 3 N -0.238060 4 C 0.124790 5 C 0.109952 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.511798 2 C 0.575985 3 N -0.505900 4 C 0.302847 5 C 0.305447 6 H 0.103148 7 H -0.042802 8 H -0.030960 9 H 0.094114 10 H -0.075486 11 H -0.075892 12 H -0.070679 13 H -0.068025 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.417684 2 C 0.424607 3 N -0.402752 4 C 0.203863 5 C 0.191967 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8656 Y= 0.2000 Z= 0.0161 Tot= 0.8885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2768 YY= -35.5528 ZZ= -29.3625 XY= 0.0570 XZ= -0.0070 YZ= 4.5372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4539 YY= -3.8221 ZZ= 2.3682 XY= 0.0570 XZ= -0.0070 YZ= 4.5372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8243 YYY= 0.7760 ZZZ= 0.0277 XYY= 4.8053 XXY= 0.3524 XXZ= 0.0213 XZZ= -1.2608 YZZ= 0.1636 YYZ= 0.0576 XYZ= -1.9476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.1731 YYYY= -215.3178 ZZZZ= -61.2149 XXXY= 0.3425 XXXZ= 0.0336 YYYX= 0.2441 YYYZ= 17.2285 ZZZX= -0.0578 ZZZY= 6.2283 XXYY= -70.0378 XXZZ= -45.3677 YYZZ= -40.0080 XXYZ= 3.0751 YYXZ= -0.0237 ZZXY= 0.0373 N-N= 1.921107118635D+02 E-N=-9.150895510043D+02 KE= 2.264342895460D+02 Exact polarizability: 47.845 -0.077 41.634 -0.008 3.328 40.585 Approx polarizability: 61.973 -0.118 57.310 -0.016 5.294 57.715 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000338593 -0.001767687 0.000594810 2 6 -0.000435459 0.001304565 0.000024765 3 7 0.000002891 -0.001100262 0.000226920 4 6 0.000132149 0.000012820 -0.000006836 5 6 0.000293241 0.000926438 -0.000069633 6 1 -0.000096753 0.000398667 -0.000201310 7 1 0.000153045 -0.000113497 -0.000114610 8 1 -0.000162974 -0.000081317 -0.000128322 9 1 0.000186841 0.000466530 -0.000307066 10 1 0.000159667 0.000002649 -0.000141549 11 1 0.000176310 -0.000041673 0.000042693 12 1 -0.000056862 -0.000007221 -0.000091397 13 1 -0.000013503 -0.000000013 0.000171535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767687 RMS 0.000466585 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.1107118635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 192.1107118635 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) = -228.608932527 A.U. after 8 cycles Convg = 0.5830D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 5.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31525 -14.31480 -10.22570 -10.20519 -10.20404 Alpha occ. eigenvalues -- -0.94297 -0.84055 -0.73221 -0.60490 -0.60442 Alpha occ. eigenvalues -- -0.50576 -0.49952 -0.43541 -0.40950 -0.38244 Alpha occ. eigenvalues -- -0.36864 -0.36474 -0.35051 -0.23742 -0.21723 Alpha virt. eigenvalues -- 0.07463 0.09266 0.13919 0.14418 0.15865 Alpha virt. eigenvalues -- 0.16133 0.17397 0.18753 0.20149 0.22477 Alpha virt. eigenvalues -- 0.25889 0.27216 0.31062 0.53473 0.54705 Alpha virt. eigenvalues -- 0.55790 0.56874 0.59291 0.61045 0.64099 Alpha virt. eigenvalues -- 0.70097 0.74808 0.74883 0.79171 0.81363 Alpha virt. eigenvalues -- 0.83773 0.84303 0.84860 0.88146 0.92095 Alpha virt. eigenvalues -- 0.92851 0.93019 0.95020 0.96578 0.97193 Alpha virt. eigenvalues -- 1.06221 1.07347 1.27810 1.33509 1.38232 Alpha virt. eigenvalues -- 1.49419 1.50209 1.66055 1.68014 1.83953 Alpha virt. eigenvalues -- 1.86560 1.88418 1.92851 2.01504 2.02457 Alpha virt. eigenvalues -- 2.04503 2.06419 2.11298 2.11411 2.22478 Alpha virt. eigenvalues -- 2.26011 2.29144 2.40637 2.44486 2.48001 Alpha virt. eigenvalues -- 2.49777 2.59950 2.63282 2.68182 2.71696 Alpha virt. eigenvalues -- 2.89631 3.89505 3.96296 4.21107 4.39136 Alpha virt. eigenvalues -- 4.46972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.900169 0.321142 -0.090720 -0.071914 0.347703 0.001396 2 C 0.321142 4.840702 0.321640 -0.079686 -0.081065 -0.037968 3 N -0.090720 0.321640 6.895692 0.347541 -0.071874 0.303098 4 C -0.071914 -0.079686 0.347541 4.984399 0.363104 -0.046340 5 C 0.347703 -0.081065 -0.071874 0.363104 4.985737 0.002422 6 H 0.001396 -0.037968 0.303098 -0.046340 0.002422 0.487786 7 H -0.031375 0.006960 0.005874 -0.024526 0.359992 -0.000115 8 H 0.005971 0.007055 -0.032145 0.358387 -0.025796 -0.007660 9 H 0.306621 -0.037364 0.001448 0.002383 -0.045181 0.000000 10 H -0.041013 0.374573 -0.049034 0.005368 0.001037 -0.008741 11 H -0.047812 0.378738 -0.039936 0.000973 0.005313 0.005686 12 H -0.051109 0.003242 -0.003052 -0.052310 0.369069 0.002718 13 H -0.003053 0.003044 -0.049228 0.374017 -0.050717 0.006970 7 8 9 10 11 12 1 N -0.031375 0.005971 0.306621 -0.041013 -0.047812 -0.051109 2 C 0.006960 0.007055 -0.037364 0.374573 0.378738 0.003242 3 N 0.005874 -0.032145 0.001448 -0.049034 -0.039936 -0.003052 4 C -0.024526 0.358387 0.002383 0.005368 0.000973 -0.052310 5 C 0.359992 -0.025796 -0.045181 0.001037 0.005313 0.369069 6 H -0.000115 -0.007660 0.000000 -0.008741 0.005686 0.002718 7 H 0.587136 0.001169 -0.007392 -0.000329 -0.000025 -0.037069 8 H 0.001169 0.596517 -0.000117 -0.000034 -0.000322 -0.002287 9 H -0.007392 -0.000117 0.471172 0.005612 -0.008225 0.006955 10 H -0.000329 -0.000034 0.005612 0.631032 -0.052787 0.001963 11 H -0.000025 -0.000322 -0.008225 -0.052787 0.610044 -0.000204 12 H -0.037069 -0.002287 0.006955 0.001963 -0.000204 0.626314 13 H -0.002207 -0.035883 0.002507 -0.000206 0.001871 0.005537 13 1 N -0.003053 2 C 0.003044 3 N -0.049228 4 C 0.374017 5 C -0.050717 6 H 0.006970 7 H -0.002207 8 H -0.035883 9 H 0.002507 10 H -0.000206 11 H 0.001871 12 H 0.005537 13 H 0.598739 Mulliken atomic charges: 1 1 N -0.546004 2 C -0.021013 3 N -0.539304 4 C -0.161396 5 C -0.159743 6 H 0.290748 7 H 0.141906 8 H 0.135143 9 H 0.301582 10 H 0.132557 11 H 0.146683 12 H 0.130232 13 H 0.148609 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.244422 2 C 0.258228 3 N -0.248556 4 C 0.122356 5 C 0.112395 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.513283 2 C 0.576025 3 N -0.504404 4 C 0.302229 5 C 0.306075 6 H 0.092613 7 H -0.034658 8 H -0.039037 9 H 0.104636 10 H -0.081475 11 H -0.069931 12 H -0.077203 13 H -0.061587 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.408647 2 C 0.424619 3 N -0.411791 4 C 0.201605 5 C 0.194214 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8658 Y= -0.0159 Z= -0.1949 Tot= 0.8876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2767 YY= -35.5524 ZZ= -29.3636 XY= 0.0150 XZ= -0.0103 YZ= 4.5374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4542 YY= -3.8215 ZZ= 2.3673 XY= 0.0150 XZ= -0.0103 YZ= 4.5374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8225 YYY= -0.1291 ZZZ= -0.5341 XYY= 4.8065 XXY= -0.0302 XXZ= -0.3916 XZZ= -1.2612 YZZ= 0.0101 YYZ= -0.2692 XYZ= -1.9471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.1727 YYYY= -215.3143 ZZZZ= -61.2215 XXXY= -0.0508 XXXZ= 0.1296 YYYX= 0.0105 YYYZ= 17.2288 ZZZX= -0.1264 ZZZY= 6.2294 XXYY= -70.0357 XXZZ= -45.3702 YYZZ= -40.0090 XXYZ= 3.0761 YYXZ= -0.0500 ZZXY= 0.1389 N-N= 1.921107118635D+02 E-N=-9.150894408033D+02 KE= 2.264342713878D+02 Exact polarizability: 47.843 0.008 41.630 -0.010 3.327 40.587 Approx polarizability: 61.970 0.017 57.299 0.000 5.293 57.718 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000085701 -0.000271015 0.000514551 2 6 -0.000426203 -0.000107119 -0.000750139 3 7 -0.000251008 0.000378269 0.000133642 4 6 0.000341513 -0.000538006 -0.000499849 5 6 0.000082021 0.000376041 -0.000592358 6 1 0.000074126 -0.000087933 0.000098823 7 1 -0.000060599 0.000072476 -0.000020843 8 1 0.000046436 0.000090094 -0.000036120 9 1 0.000017062 -0.000014299 -0.000019674 10 1 0.000012756 0.000057651 0.000127865 11 1 0.000316867 0.000014235 0.000299662 12 1 0.000017302 0.000011545 0.000254466 13 1 -0.000084572 0.000018059 0.000489975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750139 RMS 0.000279564 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.1107118635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 192.1107118635 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) = -228.608932655 A.U. after 8 cycles Convg = 0.5824D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 4.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31525 -14.31480 -10.22570 -10.20519 -10.20404 Alpha occ. eigenvalues -- -0.94297 -0.84055 -0.73221 -0.60490 -0.60442 Alpha occ. eigenvalues -- -0.50576 -0.49952 -0.43541 -0.40950 -0.38244 Alpha occ. eigenvalues -- -0.36864 -0.36474 -0.35051 -0.23742 -0.21723 Alpha virt. eigenvalues -- 0.07463 0.09266 0.13919 0.14418 0.15865 Alpha virt. eigenvalues -- 0.16133 0.17397 0.18753 0.20149 0.22477 Alpha virt. eigenvalues -- 0.25889 0.27216 0.31062 0.53473 0.54705 Alpha virt. eigenvalues -- 0.55790 0.56874 0.59291 0.61045 0.64099 Alpha virt. eigenvalues -- 0.70096 0.74808 0.74883 0.79171 0.81363 Alpha virt. eigenvalues -- 0.83773 0.84303 0.84860 0.88145 0.92095 Alpha virt. eigenvalues -- 0.92851 0.93019 0.95020 0.96578 0.97194 Alpha virt. eigenvalues -- 1.06221 1.07347 1.27810 1.33509 1.38232 Alpha virt. eigenvalues -- 1.49419 1.50209 1.66055 1.68014 1.83953 Alpha virt. eigenvalues -- 1.86560 1.88418 1.92851 2.01504 2.02457 Alpha virt. eigenvalues -- 2.04503 2.06419 2.11298 2.11411 2.22478 Alpha virt. eigenvalues -- 2.26011 2.29144 2.40637 2.44486 2.48001 Alpha virt. eigenvalues -- 2.49777 2.59950 2.63282 2.68182 2.71696 Alpha virt. eigenvalues -- 2.89631 3.89505 3.96296 4.21107 4.39136 Alpha virt. eigenvalues -- 4.46972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.895665 0.321654 -0.090720 -0.071876 0.347538 0.001449 2 C 0.321654 4.840702 0.321128 -0.081064 -0.079687 -0.037362 3 N -0.090720 0.321128 6.900196 0.347705 -0.071912 0.306619 4 C -0.071876 -0.081064 0.347705 4.985734 0.363104 -0.045180 5 C 0.347538 -0.079687 -0.071912 0.363104 4.984401 0.002383 6 H 0.001449 -0.037362 0.306619 -0.045180 0.002383 0.471171 7 H -0.032144 0.007055 0.005971 -0.025798 0.358390 -0.000117 8 H 0.005875 0.006959 -0.031376 0.359989 -0.024523 -0.007392 9 H 0.303099 -0.037970 0.001395 0.002421 -0.046341 0.000000 10 H -0.039935 0.378739 -0.047817 0.005312 0.000972 -0.008224 11 H -0.049029 0.374572 -0.041013 0.001039 0.005369 0.005612 12 H -0.049227 0.003044 -0.003054 -0.050716 0.374017 0.002506 13 H -0.003052 0.003243 -0.051110 0.369069 -0.052311 0.006955 7 8 9 10 11 12 1 N -0.032144 0.005875 0.303099 -0.039935 -0.049029 -0.049227 2 C 0.007055 0.006959 -0.037970 0.378739 0.374572 0.003044 3 N 0.005971 -0.031376 0.001395 -0.047817 -0.041013 -0.003054 4 C -0.025798 0.359989 0.002421 0.005312 0.001039 -0.050716 5 C 0.358390 -0.024523 -0.046341 0.000972 0.005369 0.374017 6 H -0.000117 -0.007392 0.000000 -0.008224 0.005612 0.002506 7 H 0.596511 0.001169 -0.007659 -0.000322 -0.000034 -0.035881 8 H 0.001169 0.587140 -0.000115 -0.000025 -0.000329 -0.002207 9 H -0.007659 -0.000115 0.487788 0.005687 -0.008741 0.006970 10 H -0.000322 -0.000025 0.005687 0.610049 -0.052787 0.001872 11 H -0.000034 -0.000329 -0.008741 -0.052787 0.631024 -0.000205 12 H -0.035881 -0.002207 0.006970 0.001872 -0.000205 0.598734 13 H -0.002286 -0.037071 0.002718 -0.000204 0.001962 0.005537 13 1 N -0.003052 2 C 0.003243 3 N -0.051110 4 C 0.369069 5 C -0.052311 6 H 0.006955 7 H -0.002286 8 H -0.037071 9 H 0.002718 10 H -0.000204 11 H 0.001962 12 H 0.005537 13 H 0.626320 Mulliken atomic charges: 1 1 N -0.539297 2 C -0.021013 3 N -0.546012 4 C -0.159739 5 C -0.161401 6 H 0.301580 7 H 0.135145 8 H 0.141905 9 H 0.290749 10 H 0.146682 11 H 0.132560 12 H 0.148611 13 H 0.130230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.248548 2 C 0.258228 3 N -0.244432 4 C 0.112397 5 C 0.122354 6 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.504395 2 C 0.576024 3 N -0.513292 4 C 0.306078 5 C 0.302225 6 H 0.104635 7 H -0.039034 8 H -0.034660 9 H 0.092614 10 H -0.069935 11 H -0.081470 12 H -0.061580 13 H -0.077209 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.411781 2 C 0.424620 3 N -0.408658 4 C 0.194209 5 C 0.201611 6 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 368.4877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8658 Y= 0.0160 Z= 0.1950 Tot= 0.8876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2767 YY= -35.5524 ZZ= -29.3636 XY= -0.0156 XZ= 0.0104 YZ= 4.5374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4542 YY= -3.8215 ZZ= 2.3673 XY= -0.0156 XZ= 0.0104 YZ= 4.5374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8225 YYY= 0.1304 ZZZ= 0.5337 XYY= 4.8065 XXY= 0.0309 XXZ= 0.3912 XZZ= -1.2612 YZZ= -0.0108 YYZ= 0.2705 XYZ= -1.9471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.1728 YYYY= -215.3143 ZZZZ= -61.2214 XXXY= 0.0503 XXXZ= -0.1285 YYYX= -0.0129 YYYZ= 17.2288 ZZZX= 0.1268 ZZZY= 6.2294 XXYY= -70.0357 XXZZ= -45.3702 YYZZ= -40.0090 XXYZ= 3.0761 YYXZ= 0.0501 ZZXY= -0.1384 N-N= 1.921107118635D+02 E-N=-9.150894425643D+02 KE= 2.264342714002D+02 Exact polarizability: 47.843 -0.008 41.630 0.010 3.327 40.587 Approx polarizability: 61.970 -0.017 57.299 0.000 5.292 57.718 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000250144 -0.000378533 -0.000133963 2 6 -0.000426235 0.000108100 0.000750934 3 7 -0.000086551 0.000270912 -0.000514968 4 6 0.000081849 -0.000376271 0.000592455 5 6 0.000341626 0.000537725 0.000499918 6 1 0.000017050 0.000013969 0.000019901 7 1 0.000046516 -0.000090121 0.000036098 8 1 -0.000060702 -0.000072517 0.000020792 9 1 0.000074192 0.000087706 -0.000098654 10 1 0.000316704 -0.000013928 -0.000299959 11 1 0.000012902 -0.000057335 -0.000128049 12 1 -0.000084446 -0.000018103 -0.000490002 13 1 0.000017238 -0.000011603 -0.000254503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750934 RMS 0.000279655 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= 2 Difference= 3.1989497588D-04 Isotropic polarizability= 43.35 Bohr**3. 1 2 3 1 0.478440D+02 2 -0.188299D-03 0.416309D+02 3 -0.471657D-04 0.332688D+01 0.405851D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.1779842089D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 6 D= 4.4260783507D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0352114435D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.364624D+02 K= 2 block: 1 2 1 -0.276259D-03 2 0.407197D+02 0.365846D-02 K= 3 block: 1 2 3 1 -0.889867D-03 2 0.421193D+01 0.524343D-02 3 -0.512919D+01 0.484294D-03 0.144125D-02 Full mass-weighted force constant matrix: Low frequencies --- -9.5106 -5.9129 -0.0005 0.0005 0.0012 20.6525 Low frequencies --- 101.7364 288.6279 618.5039 Diagonal vibrational polarizability: 3.4358641 19.7097375 17.2475067 Diagonal vibrational hyperpolarizability: 1.1206316 0.0048506 -0.0198578 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 -- 101.6933 288.6278 618.5035 Red. masses -- 1.8312 1.6637 1.8672 Frc consts -- 0.0112 0.0817 0.4208 IR Inten -- 9.6659 1.5842 0.5541 Raman Activ -- 0.3075 0.9424 1.5336 Depolar (P) -- 0.7500 0.7304 0.7500 Depolar (U) -- 0.8571 0.8442 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.13 -0.03 0.00 0.10 0.06 0.07 -0.03 2 6 0.00 0.04 -0.16 -0.02 0.00 0.00 0.00 0.06 -0.01 3 7 0.01 -0.01 0.13 -0.03 0.00 -0.10 -0.06 0.07 -0.03 4 6 -0.03 0.01 -0.05 0.04 0.05 0.12 -0.10 -0.10 0.07 5 6 0.03 0.01 -0.05 0.04 -0.05 -0.12 0.10 -0.10 0.07 6 1 0.07 -0.29 0.25 -0.18 0.20 -0.18 -0.12 0.19 -0.07 7 1 -0.02 0.01 -0.15 -0.07 0.03 -0.41 0.02 0.07 -0.32 8 1 0.02 0.01 -0.15 -0.07 -0.03 0.41 -0.02 0.07 -0.32 9 1 -0.07 -0.29 0.25 -0.18 -0.20 0.18 0.12 0.19 -0.07 10 1 -0.31 0.08 -0.39 -0.03 0.09 0.00 -0.03 0.00 -0.03 11 1 0.31 0.08 -0.39 -0.03 -0.09 0.00 0.03 0.00 -0.03 12 1 0.20 0.02 -0.07 0.30 -0.26 -0.16 0.32 -0.44 0.03 13 1 -0.20 0.02 -0.07 0.30 0.26 0.16 -0.32 -0.44 0.03 4 5 6 A A A Frequencies -- 699.2341 798.5398 840.0055 Red. masses -- 7.8650 1.5254 1.3131 Frc consts -- 2.2657 0.5731 0.5459 IR Inten -- 0.9541 248.6577 19.2271 Raman Activ -- 1.9911 0.4711 4.4699 Depolar (P) -- 0.6519 0.7500 0.6363 Depolar (U) -- 0.7893 0.8571 0.7778 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.46 -0.06 0.04 0.11 -0.03 0.03 0.04 -0.04 2 6 -0.25 0.00 0.00 0.00 -0.08 -0.03 0.09 0.00 0.00 3 7 0.02 -0.46 0.06 -0.04 0.11 -0.03 0.03 -0.04 0.04 4 6 0.14 -0.10 -0.04 0.02 -0.03 0.01 -0.06 0.01 0.03 5 6 0.14 0.10 0.04 -0.02 -0.03 0.01 -0.06 -0.01 -0.03 6 1 -0.09 0.00 -0.15 0.16 -0.55 0.25 -0.24 0.56 -0.21 7 1 -0.14 -0.20 0.02 -0.03 -0.06 0.04 0.06 0.04 0.10 8 1 -0.14 0.20 -0.02 0.03 -0.06 0.04 0.06 -0.04 -0.10 9 1 -0.09 0.00 0.15 -0.16 -0.55 0.25 -0.24 -0.56 0.21 10 1 -0.29 0.02 0.00 0.22 -0.09 0.14 0.08 -0.06 0.00 11 1 -0.29 -0.02 -0.01 -0.22 -0.09 0.14 0.08 0.06 0.00 12 1 0.19 0.11 0.04 -0.03 -0.05 0.02 -0.20 0.06 0.00 13 1 0.19 -0.11 -0.04 0.03 -0.05 0.02 -0.20 -0.06 0.00 7 8 9 A A A Frequencies -- 912.4587 919.5962 940.0264 Red. masses -- 1.8504 2.3880 2.0088 Frc consts -- 0.9077 1.1898 1.0459 IR Inten -- 0.4146 0.0019 5.3347 Raman Activ -- 1.0703 6.8036 0.9102 Depolar (P) -- 0.7500 0.5242 0.7500 Depolar (U) -- 0.8571 0.6878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 -0.06 -0.02 -0.04 0.03 0.00 0.00 -0.08 -0.03 2 6 0.00 -0.06 -0.05 0.08 0.00 0.00 0.00 0.20 -0.03 3 7 0.11 -0.06 -0.02 -0.04 -0.03 0.00 0.00 -0.08 -0.03 4 6 0.03 0.11 0.06 0.03 0.22 -0.07 -0.12 -0.02 0.01 5 6 -0.03 0.11 0.06 0.03 -0.22 0.07 0.12 -0.02 0.01 6 1 0.03 -0.15 0.02 -0.07 -0.03 0.00 0.12 -0.28 0.05 7 1 -0.08 0.35 -0.35 -0.18 -0.55 0.19 0.37 0.15 0.18 8 1 0.08 0.35 -0.35 -0.18 0.55 -0.19 -0.37 0.15 0.18 9 1 -0.03 -0.15 0.02 -0.07 0.03 0.00 -0.12 -0.28 0.05 10 1 0.22 0.05 0.11 0.06 0.05 -0.01 0.26 0.24 0.16 11 1 -0.22 0.05 0.11 0.06 -0.05 0.01 -0.26 0.24 0.16 12 1 0.15 -0.32 0.02 -0.06 -0.21 0.09 -0.08 0.08 0.05 13 1 -0.15 -0.32 0.02 -0.06 0.21 -0.09 0.08 0.08 0.05 10 11 12 A A A Frequencies -- 949.4376 1070.8438 1088.1284 Red. masses -- 2.8431 1.2619 2.4333 Frc consts -- 1.5100 0.8526 1.6975 IR Inten -- 0.7917 7.0721 31.3590 Raman Activ -- 15.6858 2.2654 2.0926 Depolar (P) -- 0.1433 0.7500 0.3429 Depolar (U) -- 0.2506 0.8571 0.5106 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.11 0.04 0.02 0.00 -0.04 0.14 -0.03 -0.03 2 6 0.25 0.00 0.00 0.00 -0.01 0.13 -0.17 0.00 0.00 3 7 0.03 -0.11 -0.04 -0.02 0.00 -0.04 0.14 0.03 0.03 4 6 -0.18 -0.03 -0.01 0.02 0.01 0.00 -0.10 0.06 -0.10 5 6 -0.18 0.03 0.01 -0.02 0.01 0.00 -0.10 -0.06 0.10 6 1 0.16 -0.36 0.05 0.30 -0.11 0.01 0.34 0.27 -0.08 7 1 -0.30 0.09 -0.26 0.17 0.24 -0.03 -0.23 0.01 -0.21 8 1 -0.30 -0.09 0.26 -0.17 0.24 -0.03 -0.23 -0.01 0.21 9 1 0.16 0.36 -0.05 -0.30 -0.11 0.01 0.34 -0.27 0.08 10 1 0.24 0.14 -0.01 -0.42 0.08 -0.17 -0.13 -0.16 0.03 11 1 0.24 -0.14 0.01 0.42 0.08 -0.17 -0.12 0.16 -0.03 12 1 0.10 -0.08 -0.03 -0.21 -0.21 0.03 0.26 -0.17 0.05 13 1 0.10 0.08 0.03 0.21 -0.21 0.03 0.26 0.17 -0.05 13 14 15 A A A Frequencies -- 1091.1473 1137.3073 1228.0165 Red. masses -- 4.9019 2.0983 1.2572 Frc consts -- 3.4386 1.5991 1.1170 IR Inten -- 8.2337 29.7214 2.1278 Raman Activ -- 0.2591 0.2386 7.1961 Depolar (P) -- 0.7500 0.4261 0.6799 Depolar (U) -- 0.8571 0.5976 0.8094 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 -0.10 0.02 0.13 0.01 0.05 -0.01 0.02 -0.03 2 6 0.00 0.27 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 3 7 -0.23 -0.10 0.02 0.13 -0.01 -0.05 -0.01 -0.02 0.03 4 6 0.26 0.00 -0.02 -0.05 0.05 0.12 0.00 0.05 -0.08 5 6 -0.26 0.00 -0.02 -0.05 -0.05 -0.12 0.00 -0.05 0.08 6 1 -0.22 -0.17 0.05 -0.05 -0.24 0.04 -0.11 0.00 0.01 7 1 -0.30 0.11 -0.24 0.10 -0.10 0.19 0.31 0.41 -0.09 8 1 0.29 0.11 -0.23 0.10 0.10 -0.19 0.31 -0.41 0.09 9 1 0.22 -0.18 0.05 -0.05 0.24 -0.04 -0.11 0.00 -0.01 10 1 0.14 0.04 0.10 -0.12 0.41 0.00 -0.05 0.39 -0.02 11 1 -0.14 0.04 0.10 -0.12 -0.41 0.00 -0.05 -0.39 0.02 12 1 -0.05 -0.25 -0.05 -0.39 0.03 -0.06 0.01 -0.19 0.08 13 1 0.05 -0.25 -0.05 -0.39 -0.03 0.06 0.01 0.19 -0.08 16 17 18 A A A Frequencies -- 1270.3750 1296.9884 1331.2659 Red. masses -- 1.3448 1.2386 1.2709 Frc consts -- 1.2787 1.2276 1.3270 IR Inten -- 6.8378 0.1385 1.1655 Raman Activ -- 6.0449 22.2961 6.9652 Depolar (P) -- 0.7500 0.6794 0.7500 Depolar (U) -- 0.8571 0.8091 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 -0.08 0.00 -0.04 -0.06 0.03 -0.02 0.02 2 6 0.00 0.01 0.09 0.01 0.00 0.00 0.00 -0.03 -0.02 3 7 0.00 -0.03 -0.08 0.00 0.04 0.06 -0.03 -0.02 0.02 4 6 -0.01 0.02 0.05 0.01 -0.06 -0.01 -0.07 0.07 -0.02 5 6 0.01 0.02 0.05 0.01 0.06 0.01 0.07 0.07 -0.02 6 1 -0.05 -0.22 0.00 -0.05 0.14 0.02 0.08 0.04 -0.01 7 1 -0.25 -0.23 -0.02 -0.28 -0.24 -0.04 -0.25 -0.36 0.07 8 1 0.25 -0.23 -0.02 -0.28 0.24 0.04 0.25 -0.36 0.07 9 1 0.05 -0.22 0.00 -0.05 -0.14 -0.02 -0.08 0.04 -0.01 10 1 -0.18 0.27 -0.04 -0.03 0.54 -0.02 0.06 0.28 0.02 11 1 0.18 0.27 -0.04 -0.03 -0.54 0.02 -0.06 0.28 0.02 12 1 0.39 0.24 0.00 0.16 0.13 -0.02 -0.26 -0.36 0.03 13 1 -0.39 0.24 0.00 0.16 -0.13 0.02 0.26 -0.36 0.03 19 20 21 A A A Frequencies -- 1373.3528 1422.7953 1470.1091 Red. masses -- 1.2464 1.3154 1.1452 Frc consts -- 1.3851 1.5689 1.4582 IR Inten -- 2.1120 8.0096 22.7961 Raman Activ -- 5.9146 6.0990 0.3220 Depolar (P) -- 0.7066 0.7500 0.6970 Depolar (U) -- 0.8281 0.8571 0.8215 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.01 -0.01 -0.03 -0.02 -0.02 -0.06 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.12 0.03 0.01 0.00 0.00 3 7 -0.02 -0.01 0.01 0.03 -0.02 -0.02 -0.06 -0.02 0.00 4 6 -0.03 0.09 0.03 -0.04 0.05 0.01 0.01 0.00 0.04 5 6 -0.03 -0.09 -0.03 0.04 0.05 0.01 0.01 0.00 -0.04 6 1 0.09 0.00 0.01 0.10 -0.10 0.01 0.62 0.20 -0.08 7 1 0.16 0.08 0.03 -0.14 -0.19 0.05 0.09 0.00 0.07 8 1 0.16 -0.08 -0.03 0.14 -0.19 0.05 0.09 0.00 -0.07 9 1 0.09 0.00 -0.01 -0.10 -0.10 0.01 0.62 -0.20 0.08 10 1 0.01 0.03 0.01 -0.08 -0.62 -0.04 0.01 0.15 0.00 11 1 0.01 -0.03 -0.01 0.08 -0.62 -0.04 0.01 -0.15 0.00 12 1 0.34 0.57 -0.08 0.01 -0.12 0.02 -0.13 -0.11 -0.02 13 1 0.34 -0.57 0.08 -0.01 -0.12 0.02 -0.13 0.11 0.02 22 23 24 A A A Frequencies -- 1493.5740 1528.6866 1531.8274 Red. masses -- 1.1485 1.0945 1.0929 Frc consts -- 1.5095 1.5069 1.5110 IR Inten -- 0.6285 0.8272 0.0104 Raman Activ -- 12.0291 16.0723 7.0248 Depolar (P) -- 0.7500 0.7500 0.6583 Depolar (U) -- 0.8571 0.8571 0.7940 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.07 0.00 -0.01 0.00 -0.01 0.00 0.00 3 7 0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.03 0.05 0.03 -0.03 -0.05 -0.03 0.02 5 6 0.02 0.00 -0.03 -0.05 0.03 -0.03 -0.05 0.03 -0.02 6 1 -0.61 -0.22 0.08 -0.04 0.01 0.00 -0.06 -0.01 0.01 7 1 0.05 0.01 -0.01 0.22 -0.04 0.45 0.17 -0.07 0.45 8 1 -0.05 0.01 -0.01 -0.22 -0.04 0.45 0.17 0.07 -0.45 9 1 0.61 -0.22 0.08 0.04 0.01 0.00 -0.06 0.01 -0.01 10 1 -0.11 0.03 0.00 0.00 0.03 0.00 0.09 0.01 0.07 11 1 0.11 0.03 0.00 0.00 0.03 0.00 0.09 -0.01 -0.07 12 1 -0.19 -0.11 -0.01 0.37 -0.31 -0.09 0.39 -0.29 -0.08 13 1 0.19 -0.11 -0.01 -0.37 -0.31 -0.09 0.39 0.29 0.08 25 26 27 A A A Frequencies -- 1562.0715 3027.1965 3035.5214 Red. masses -- 1.0900 1.0700 1.0599 Frc consts -- 1.5671 5.7773 5.7542 IR Inten -- 0.8343 62.1306 52.6907 Raman Activ -- 15.8822 96.1192 186.9131 Depolar (P) -- 0.6575 0.2168 0.0890 Depolar (U) -- 0.7934 0.3563 0.1635 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 3 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 0.01 -0.05 0.00 0.00 0.02 5 6 0.01 0.00 0.01 0.01 -0.01 0.05 0.00 0.00 -0.02 6 1 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 7 1 -0.03 0.01 -0.07 -0.09 0.08 0.07 0.02 -0.01 -0.01 8 1 -0.03 -0.01 0.07 -0.09 -0.08 -0.07 0.02 0.02 0.01 9 1 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 10 1 0.55 0.06 0.43 -0.12 0.00 0.18 -0.38 -0.01 0.56 11 1 0.55 -0.06 -0.43 -0.12 0.00 -0.18 -0.38 0.01 -0.56 12 1 -0.07 0.03 0.02 -0.09 0.01 -0.65 0.03 0.00 0.21 13 1 -0.07 -0.03 -0.02 -0.09 -0.01 0.65 0.03 0.00 -0.21 28 29 30 A A A Frequencies -- 3036.4495 3063.9527 3106.8734 Red. masses -- 1.0655 1.1120 1.0939 Frc consts -- 5.7881 6.1509 6.2212 IR Inten -- 67.4344 55.1771 29.9105 Raman Activ -- 22.3838 79.3579 107.8437 Depolar (P) -- 0.7500 0.7500 0.2325 Depolar (U) -- 0.8571 0.8571 0.3773 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.04 -0.04 -0.03 5 6 0.02 -0.01 0.04 0.00 0.00 0.00 -0.04 0.04 0.03 6 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 -0.01 -0.01 7 1 -0.19 0.16 0.13 -0.01 0.00 0.00 0.47 -0.41 -0.30 8 1 0.18 0.16 0.13 0.01 0.00 0.00 0.47 0.41 0.30 9 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.01 0.01 10 1 -0.02 0.00 0.03 0.41 0.01 -0.57 -0.01 0.00 0.01 11 1 0.02 0.00 0.03 -0.41 0.01 -0.57 -0.01 0.00 -0.01 12 1 -0.09 0.00 -0.64 -0.01 0.00 -0.04 -0.02 0.01 -0.12 13 1 0.09 0.00 -0.64 0.01 0.00 -0.04 -0.02 -0.01 0.12 31 32 33 A A A Frequencies -- 3111.3283 3499.2863 3499.9001 Red. masses -- 1.1016 1.0757 1.0752 Frc consts -- 6.2831 7.7610 7.7596 IR Inten -- 46.6614 0.1131 1.4495 Raman Activ -- 93.1717 156.9234 3.6302 Depolar (P) -- 0.7500 0.2743 0.7466 Depolar (U) -- 0.8571 0.4305 0.8549 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 4 6 0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.02 -0.01 0.27 0.64 -0.01 0.27 0.66 7 1 0.44 -0.39 -0.28 0.01 -0.01 -0.01 -0.01 0.01 0.01 8 1 -0.44 -0.39 -0.28 0.01 0.01 0.01 0.01 0.01 0.01 9 1 -0.01 0.00 0.02 -0.01 -0.27 -0.66 0.01 0.27 0.64 10 1 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 11 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 12 1 -0.04 0.01 -0.26 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.04 0.01 -0.26 0.00 0.00 0.01 0.00 0.00 0.01 ------------------- - 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 Molecular mass: 72.06875 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 252.62358 257.09623 446.34766 X 0.00015 1.00000 0.00000 Y 0.99954 -0.00015 0.03042 Z -0.03042 0.00001 0.99954 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34286 0.33689 0.19405 Rotational constants (GHZ): 7.14399 7.01971 4.04335 Zero-point vibrational energy 313093.3 (Joules/Mol) 74.83111 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.31 415.27 889.89 1006.04 1148.92 (Kelvin) 1208.58 1312.82 1323.09 1352.49 1366.03 1540.70 1565.57 1569.92 1636.33 1766.84 1827.78 1866.07 1915.39 1975.95 2047.08 2115.16 2148.92 2199.44 2203.96 2247.47 4355.46 4367.43 4368.77 4408.34 4470.09 4476.50 5034.69 5035.57 Zero-point correction= 0.119251 (Hartree/Particle) Thermal correction to Energy= 0.124040 Thermal correction to Enthalpy= 0.124984 Thermal correction to Gibbs Free Energy= 0.091443 Sum of electronic and zero-point Energies= -228.489609 Sum of electronic and thermal Energies= -228.484820 Sum of electronic and thermal Enthalpies= -228.483876 Sum of electronic and thermal Free Energies= -228.517417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.836 16.845 70.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.742 Rotational 0.889 2.981 24.875 Vibrational 76.059 10.883 6.976 Vibration 1 0.604 1.948 3.422 Vibration 2 0.685 1.695 1.482 Vibration 3 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.869084D-42 -42.060938 -96.848890 Total V=0 0.617419D+13 12.790580 29.451399 Vib (Bot) 0.592950D-54 -54.226982 -124.862240 Vib (Bot) 1 0.201744D+01 0.304800 0.701829 Vib (Bot) 2 0.663055D+00 -0.178450 -0.410897 Vib (Bot) 3 0.236816D+00 -0.625589 -1.440471 Vib (V=0) 0.421247D+01 0.624536 1.438048 Vib (V=0) 1 0.257848D+01 0.411363 0.947198 Vib (V=0) 2 0.133045D+01 0.123998 0.285515 Vib (V=0) 3 0.105325D+01 0.022530 0.051877 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240478D+08 7.381076 16.995555 Rotational 0.609492D+05 4.784968 11.017796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000329159 -0.000171851 -0.000173433 2 6 -0.000352284 -0.000000392 0.000250241 3 7 0.000053779 0.000172243 0.000368377 4 6 -0.000090112 -0.000021423 -0.000497972 5 6 0.000439947 0.000021326 0.000249736 6 1 0.000013462 -0.000047587 -0.000059432 7 1 -0.000011347 -0.000008708 -0.000002193 8 1 -0.000001784 0.000008746 0.000011459 9 1 0.000060406 0.000047392 0.000006735 10 1 0.000151540 0.000093082 -0.000076934 11 1 0.000123104 -0.000092866 -0.000117310 12 1 -0.000028296 0.000132627 0.000020947 13 1 -0.000029256 -0.000132590 0.000019778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497972 RMS 0.000172534 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000329( 1) -0.000172( 14) -0.000173( 27) 2 C -0.000352( 2) 0.000000( 15) 0.000250( 28) 3 N 0.000054( 3) 0.000172( 16) 0.000368( 29) 4 C -0.000090( 4) -0.000021( 17) -0.000498( 30) 5 C 0.000440( 5) 0.000021( 18) 0.000250( 31) 6 H 0.000013( 6) -0.000048( 19) -0.000059( 32) 7 H -0.000011( 7) -0.000009( 20) -0.000002( 33) 8 H -0.000002( 8) 0.000009( 21) 0.000011( 34) 9 H 0.000060( 9) 0.000047( 22) 0.000007( 35) 10 H 0.000152( 10) 0.000093( 23) -0.000077( 36) 11 H 0.000123( 11) -0.000093( 24) -0.000117( 37) 12 H -0.000028( 12) 0.000133( 25) 0.000021( 38) 13 H -0.000029( 13) -0.000133( 26) 0.000020( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000497972 RMS 0.000172534 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 --- 0.00074 0.00526 0.02197 0.03551 0.03743 Eigenvalues --- 0.04792 0.05427 0.05672 0.07009 0.07194 Eigenvalues --- 0.07654 0.08993 0.09100 0.12424 0.12481 Eigenvalues --- 0.15679 0.17632 0.20007 0.20253 0.20385 Eigenvalues --- 0.25053 0.34962 0.43668 0.51668 0.54297 Eigenvalues --- 0.65794 0.76702 0.77712 0.80565 0.81902 Eigenvalues --- 0.85568 1.01142 1.03792 Angle between quadratic step and forces= 53.83 degrees. Linear search not attempted -- first point. TrRot= -0.000138 -0.000013 0.000101 0.000024 -0.000002 0.000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.90583 -0.00033 0.00000 -0.00106 -0.00121 -1.90703 Y1 0.13723 -0.00017 0.00000 -0.00082 -0.00093 0.13631 Z1 -1.43205 -0.00017 0.00000 -0.00059 -0.00049 -1.43255 X2 -1.92386 -0.00035 0.00000 -0.00053 -0.00067 -1.92452 Y2 0.00008 0.00000 0.00000 0.00003 -0.00007 0.00001 Z2 1.36347 0.00025 0.00000 0.00039 0.00049 1.36396 X3 0.71976 0.00005 0.00000 0.00021 0.00007 0.71983 Y3 -0.13707 0.00017 0.00000 0.00072 0.00074 -0.13633 Z3 2.27265 0.00037 0.00000 0.00120 0.00130 2.27395 X4 2.30518 -0.00009 0.00000 -0.00041 -0.00057 2.30461 Y4 0.44959 -0.00002 0.00000 -0.00004 0.00005 0.44964 Z4 0.06213 -0.00050 0.00000 -0.00084 -0.00073 0.06140 X5 0.70503 0.00044 0.00000 0.00068 0.00056 0.70559 Y5 -0.44980 0.00002 0.00000 0.00006 0.00008 -0.44972 Z5 -2.19554 0.00025 0.00000 0.00066 0.00076 -2.19478 X6 1.08523 0.00001 0.00000 -0.00039 -0.00044 1.08479 Y6 -1.94610 -0.00005 0.00000 -0.00078 -0.00074 -1.94684 Z6 2.81206 -0.00006 0.00000 -0.00257 -0.00246 2.80960 X7 1.15778 -0.00001 0.00000 0.00038 0.00023 1.15801 Y7 0.46555 -0.00001 0.00000 0.00012 0.00016 0.46571 Z7 -3.99476 0.00000 0.00000 0.00059 0.00069 -3.99406 X8 4.15267 0.00000 0.00000 -0.00041 -0.00053 4.15215 Y8 -0.46598 0.00001 0.00000 -0.00004 0.00015 -0.46583 Z8 0.23110 0.00001 0.00000 -0.00055 -0.00044 0.23066 X9 -2.29341 0.00006 0.00000 0.00215 0.00192 -2.29148 Y9 1.94633 0.00005 0.00000 0.00061 0.00049 1.94682 Z9 -1.95558 0.00001 0.00000 0.00111 0.00121 -1.95437 X10 -2.96013 0.00015 0.00000 0.00077 0.00071 -2.95942 Y10 -1.67144 0.00009 0.00000 -0.00009 -0.00024 -1.67168 Z10 2.02351 -0.00008 0.00000 0.00007 0.00016 2.02367 X11 -2.88997 0.00012 0.00000 0.00038 0.00016 -2.88981 Y11 1.67159 -0.00009 0.00000 0.00028 0.00013 1.67172 Z11 2.12252 -0.00012 0.00000 -0.00080 -0.00070 2.12182 X12 0.91447 -0.00003 0.00000 0.00030 0.00028 0.91475 Y12 -2.50056 0.00013 0.00000 0.00053 0.00056 -2.50000 Z12 -2.45298 0.00002 0.00000 0.00028 0.00038 -2.45259 X13 2.61772 -0.00003 0.00000 -0.00026 -0.00052 2.61720 Y13 2.50029 -0.00013 0.00000 -0.00049 -0.00038 2.49991 Z13 -0.05038 0.00002 0.00000 -0.00028 -0.00018 -0.05056 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 09:58:24 2010.