Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69430/Gau-15984.inp -scrdir=/home/scan-user-1/run/69430/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15985. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3638324.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -2.87581 -1.59974 0. C -1.46893 -1.59974 0. C -0.80224 -0.37313 0. C -1.55631 0.80165 -0.00024 C -2.95951 0.69885 -0.00038 N -3.61904 -0.4761 -0.0002 H 0.29631 -0.33336 -0.00095 H -3.44135 -2.54856 0.00012 H -0.9142 -2.54664 0.00026 H -1.07228 1.78658 -0.00034 H -3.59286 1.60391 -0.00046 H -4.61838 -0.51254 -0.00021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 estimate D2E/DX2 ! ! R2 R(1,6) 1.3472 estimate D2E/DX2 ! ! R3 R(1,8) 1.1046 estimate D2E/DX2 ! ! R4 R(2,3) 1.3961 estimate D2E/DX2 ! ! R5 R(2,9) 1.0974 estimate D2E/DX2 ! ! R6 R(3,4) 1.396 estimate D2E/DX2 ! ! R7 R(3,7) 1.0993 estimate D2E/DX2 ! ! R8 R(4,5) 1.407 estimate D2E/DX2 ! ! R9 R(4,10) 1.0974 estimate D2E/DX2 ! ! R10 R(5,6) 1.3474 estimate D2E/DX2 ! ! R11 R(5,11) 1.1047 estimate D2E/DX2 ! ! R12 R(6,12) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.4828 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.7972 estimate D2E/DX2 ! ! A3 A(6,1,8) 115.72 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.5252 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.3635 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.1114 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7792 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5988 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.6219 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.5054 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.1328 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.3618 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.4969 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.7935 estimate D2E/DX2 ! ! A15 A(6,5,11) 115.7097 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.2105 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.3947 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.3947 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.01 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9941 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9926 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0086 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.001 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.999 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9985 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 0.0015 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0113 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -179.9425 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9952 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0736 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0043 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9944 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 179.9354 estimate D2E/DX2 ! ! D16 D(7,3,4,10) -0.0632 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0051 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 179.9933 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9962 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -0.008 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0067 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9933 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.9955 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0045 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875808 -1.599741 0.000000 2 6 0 -1.468930 -1.599741 0.000000 3 6 0 -0.802239 -0.373134 0.000000 4 6 0 -1.556312 0.801653 -0.000241 5 6 0 -2.959514 0.698848 -0.000382 6 7 0 -3.619044 -0.476103 -0.000197 7 1 0 0.296305 -0.333358 -0.000950 8 1 0 -3.441355 -2.548562 0.000122 9 1 0 -0.914198 -2.546642 0.000264 10 1 0 -1.072276 1.786577 -0.000342 11 1 0 -3.592863 1.603911 -0.000463 12 1 0 -4.618380 -0.512540 -0.000206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406878 0.000000 3 C 2.409202 1.396081 0.000000 4 C 2.740030 2.402983 1.395977 0.000000 5 C 2.300113 2.739590 2.408938 1.406963 0.000000 6 N 1.347205 2.426016 2.818686 2.426422 1.347401 7 H 3.415557 2.172506 1.099264 2.172657 3.415524 8 H 1.104584 2.188772 3.420149 3.844129 3.282962 9 H 2.178195 1.097428 2.176390 3.409309 3.836212 10 H 3.836649 3.409470 2.176527 1.097436 2.178261 11 H 3.282919 3.843758 3.419984 2.188871 1.104658 12 H 2.053914 3.331823 3.818686 3.332171 2.054092 6 7 8 9 10 6 N 0.000000 7 H 3.917950 0.000000 8 H 2.080062 4.344794 0.000000 9 H 3.406365 2.522686 2.527158 0.000000 10 H 3.406721 2.523319 4.940239 4.336101 0.000000 11 H 2.080179 4.344956 4.155236 4.939872 2.527197 12 H 1.000000 4.917950 2.351760 4.225936 4.226203 11 12 11 H 0.000000 12 H 2.351818 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671858 1.149282 -0.000156 2 6 0 0.734020 1.202305 -0.000156 3 6 0 1.446466 0.001696 -0.000156 4 6 0 0.737205 -1.200676 0.000085 5 6 0 -0.668875 -1.150828 0.000226 6 7 0 -1.372218 -0.001569 0.000041 7 1 0 2.545729 0.003351 0.000794 8 1 0 -1.272763 2.076115 -0.000278 9 1 0 1.252671 2.169440 -0.000420 10 1 0 1.258017 -2.166658 0.000186 11 1 0 -1.267663 -2.079118 0.000307 12 1 0 -2.372217 -0.002822 0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9762856 5.3833318 2.8321666 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 214.9725338225 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819876. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.835692510 A.U. after 18 cycles Convg = 0.6047D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.5000 = 0.7731 S= 0.5115 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7731, after 0.7503 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.36957 -10.20995 -10.20994 -10.17912 -10.17909 Alpha occ. eigenvalues -- -10.15524 -0.97304 -0.78920 -0.74551 -0.63281 Alpha occ. eigenvalues -- -0.62258 -0.56013 -0.47033 -0.46497 -0.44577 Alpha occ. eigenvalues -- -0.41246 -0.40990 -0.34601 -0.34262 -0.28889 Alpha occ. eigenvalues -- -0.25148 -0.08949 Alpha virt. eigenvalues -- 0.00358 0.06414 0.12615 0.13879 0.14358 Alpha virt. eigenvalues -- 0.16012 0.17666 0.19377 0.27566 0.29946 Alpha virt. eigenvalues -- 0.30948 0.31722 0.45393 0.46188 0.52977 Alpha virt. eigenvalues -- 0.53360 0.58083 0.59734 0.59852 0.61066 Alpha virt. eigenvalues -- 0.61192 0.61900 0.63021 0.65451 0.66881 Alpha virt. eigenvalues -- 0.70048 0.80141 0.80221 0.81895 0.82603 Alpha virt. eigenvalues -- 0.83543 0.83811 0.91924 0.92613 0.97378 Alpha virt. eigenvalues -- 1.00569 1.07534 1.11003 1.16463 1.17720 Alpha virt. eigenvalues -- 1.25846 1.26714 1.28769 1.38794 1.41571 Alpha virt. eigenvalues -- 1.42995 1.43968 1.44709 1.49182 1.71413 Alpha virt. eigenvalues -- 1.74936 1.78480 1.89048 1.90797 1.96166 Alpha virt. eigenvalues -- 1.96563 1.98633 2.00729 2.00951 2.03255 Alpha virt. eigenvalues -- 2.10541 2.14464 2.30711 2.30750 2.33846 Alpha virt. eigenvalues -- 2.35580 2.36244 2.39795 2.40700 2.42155 Alpha virt. eigenvalues -- 2.44871 2.45178 2.49006 2.49266 2.51410 Alpha virt. eigenvalues -- 2.58275 2.61540 2.62746 2.67916 2.78463 Alpha virt. eigenvalues -- 2.81174 2.82135 3.02809 3.06265 3.13261 Alpha virt. eigenvalues -- 3.21808 3.22212 3.24346 3.36987 3.49511 Alpha virt. eigenvalues -- 3.50522 3.95730 4.13697 4.17101 4.23607 Alpha virt. eigenvalues -- 4.38004 4.44971 4.78817 Beta occ. eigenvalues -- -14.36332 -10.20601 -10.20598 -10.18086 -10.18081 Beta occ. eigenvalues -- -10.14852 -0.96130 -0.78190 -0.73810 -0.62168 Beta occ. eigenvalues -- -0.61947 -0.55588 -0.46437 -0.46022 -0.44426 Beta occ. eigenvalues -- -0.40835 -0.38374 -0.34394 -0.33933 -0.26233 Beta occ. eigenvalues -- -0.23246 Beta virt. eigenvalues -- 0.00254 0.01139 0.06672 0.12766 0.14488 Beta virt. eigenvalues -- 0.16529 0.16661 0.17906 0.19762 0.28120 Beta virt. eigenvalues -- 0.30416 0.31198 0.31943 0.45543 0.46735 Beta virt. eigenvalues -- 0.53811 0.54304 0.58393 0.60337 0.60872 Beta virt. eigenvalues -- 0.61512 0.62089 0.62836 0.63983 0.65903 Beta virt. eigenvalues -- 0.67178 0.71655 0.80325 0.82232 0.82337 Beta virt. eigenvalues -- 0.82708 0.83854 0.83907 0.92187 0.93098 Beta virt. eigenvalues -- 0.98070 1.00798 1.07734 1.11347 1.17005 Beta virt. eigenvalues -- 1.17885 1.27094 1.27400 1.29953 1.39840 Beta virt. eigenvalues -- 1.42005 1.44408 1.44854 1.45367 1.49619 Beta virt. eigenvalues -- 1.72087 1.75918 1.78630 1.89602 1.90968 Beta virt. eigenvalues -- 1.96490 1.97326 2.00143 2.00932 2.01584 Beta virt. eigenvalues -- 2.03916 2.11636 2.15289 2.31570 2.32556 Beta virt. eigenvalues -- 2.33942 2.35870 2.36535 2.40218 2.40637 Beta virt. eigenvalues -- 2.42678 2.44947 2.45069 2.49407 2.50223 Beta virt. eigenvalues -- 2.52659 2.58555 2.61700 2.63709 2.69411 Beta virt. eigenvalues -- 2.79355 2.81382 2.82727 3.02944 3.06526 Beta virt. eigenvalues -- 3.13757 3.21847 3.22306 3.24513 3.37183 Beta virt. eigenvalues -- 3.49574 3.50857 3.96061 4.14292 4.17439 Beta virt. eigenvalues -- 4.24654 4.39128 4.45309 4.79414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873200 0.599260 -0.052657 -0.036791 -0.026062 0.269945 2 C 0.599260 4.774478 0.486329 -0.014522 -0.036773 -0.023350 3 C -0.052657 0.486329 4.969972 0.486470 -0.052696 -0.024042 4 C -0.036791 -0.014522 0.486470 4.774312 0.599139 -0.023297 5 C -0.026062 -0.036773 -0.052696 0.599139 4.873585 0.269866 6 N 0.269945 -0.023350 -0.024042 -0.023297 0.269866 6.754359 7 H 0.005749 -0.043276 0.367150 -0.043282 0.005748 0.000160 8 H 0.371421 -0.031380 0.003898 0.000780 0.004302 -0.052373 9 H -0.041071 0.372981 -0.036877 0.004933 0.000452 0.003585 10 H 0.000452 0.004930 -0.036874 0.372979 -0.041065 0.003581 11 H 0.004303 0.000780 0.003899 -0.031384 0.371413 -0.052366 12 H -0.033477 0.004007 -0.000015 0.004003 -0.033460 0.373439 7 8 9 10 11 12 1 C 0.005749 0.371421 -0.041071 0.000452 0.004303 -0.033477 2 C -0.043276 -0.031380 0.372981 0.004930 0.000780 0.004007 3 C 0.367150 0.003898 -0.036877 -0.036874 0.003899 -0.000015 4 C -0.043282 0.000780 0.004933 0.372979 -0.031384 0.004003 5 C 0.005748 0.004302 0.000452 -0.041065 0.371413 -0.033460 6 N 0.000160 -0.052373 0.003585 0.003581 -0.052366 0.373439 7 H 0.656747 -0.000175 -0.006313 -0.006304 -0.000175 0.000019 8 H -0.000175 0.627718 -0.004776 0.000013 -0.000299 -0.006393 9 H -0.006313 -0.004776 0.623226 -0.000188 0.000013 -0.000127 10 H -0.006304 0.000013 -0.000188 0.623173 -0.004774 -0.000127 11 H -0.000175 -0.000299 0.000013 -0.004774 0.627766 -0.006390 12 H 0.000019 -0.006393 -0.000127 -0.000127 -0.006390 0.435727 Mulliken atomic charges: 1 1 C 0.065726 2 C -0.093465 3 C -0.114558 4 C -0.093339 5 C 0.065552 6 N -0.499506 7 H 0.063951 8 H 0.087264 9 H 0.084163 10 H 0.084205 11 H 0.087214 12 H 0.262793 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152990 2 C -0.009301 3 C -0.050607 4 C -0.009134 5 C 0.152766 6 N -0.236713 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.394031 0.040907 -0.030792 0.006586 0.022569 -0.135833 2 C 0.040907 -0.128691 -0.051229 0.002201 0.006604 -0.007766 3 C -0.030792 -0.051229 0.651985 -0.051082 -0.030834 0.012216 4 C 0.006586 0.002201 -0.051082 -0.129087 0.040824 -0.007743 5 C 0.022569 0.006604 -0.030834 0.040824 0.394853 -0.135927 6 N -0.135833 -0.007766 0.012216 -0.007743 -0.135927 0.508876 7 H -0.000087 -0.000107 0.004734 -0.000105 -0.000087 -0.000039 8 H 0.003093 -0.000757 0.000109 -0.000062 -0.000023 -0.000071 9 H -0.000840 0.001223 -0.000796 -0.000020 -0.000009 0.000083 10 H -0.000009 -0.000019 -0.000795 0.001221 -0.000840 0.000083 11 H -0.000024 -0.000062 0.000109 -0.000757 0.003096 -0.000072 12 H 0.000038 -0.000148 -0.000009 -0.000148 0.000036 0.000190 7 8 9 10 11 12 1 C -0.000087 0.003093 -0.000840 -0.000009 -0.000024 0.000038 2 C -0.000107 -0.000757 0.001223 -0.000019 -0.000062 -0.000148 3 C 0.004734 0.000109 -0.000796 -0.000795 0.000109 -0.000009 4 C -0.000105 -0.000062 -0.000020 0.001221 -0.000757 -0.000148 5 C -0.000087 -0.000023 -0.000009 -0.000840 0.003096 0.000036 6 N -0.000039 -0.000071 0.000083 0.000083 -0.000072 0.000190 7 H -0.031052 0.000004 0.000195 0.000195 0.000004 -0.000001 8 H 0.000004 -0.018577 0.000182 0.000000 0.000011 0.000312 9 H 0.000195 0.000182 0.004198 0.000002 0.000000 0.000000 10 H 0.000195 0.000000 0.000002 0.004213 0.000182 0.000000 11 H 0.000004 0.000011 0.000000 0.000182 -0.018613 0.000312 12 H -0.000001 0.000312 0.000000 0.000000 0.000312 -0.012595 Mulliken atomic spin densities: 1 1 C 0.299639 2 C -0.137845 3 C 0.503617 4 C -0.138170 5 C 0.300263 6 N 0.233998 7 H -0.026345 8 H -0.015779 9 H 0.004217 10 H 0.004232 11 H -0.015813 12 H -0.012014 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 457.5344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0787 Y= -0.0022 Z= 0.0006 Tot= 2.0787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3860 YY= -32.2221 ZZ= -39.2346 XY= 0.0028 XZ= 0.0017 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8949 YY= 1.0588 ZZ= -5.9537 XY= 0.0028 XZ= 0.0017 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.6444 YYY= -0.0042 ZZZ= 0.0009 XYY= -0.9379 XXY= -0.0177 XXZ= 0.0052 XZZ= -2.3111 YZZ= -0.0021 YYZ= -0.0007 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.9715 YYYY= -262.8737 ZZZZ= -40.0006 XXXY= 0.0301 XXXZ= 0.0139 YYYX= 0.0068 YYYZ= 0.0107 ZZZX= 0.0036 ZZZY= 0.0189 XXYY= -86.0910 XXZZ= -60.6951 YYZZ= -60.0959 XXYZ= 0.0033 YYXZ= -0.0003 ZZXY= 0.0030 N-N= 2.149725338225D+02 E-N=-1.502969763317D+03 KE= 3.688576142113D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02610 29.34643 10.47154 9.78892 2 C(13) -0.02489 -27.98121 -9.98439 -9.33353 3 C(13) 0.05344 60.07420 21.43597 20.03860 4 C(13) -0.02493 -28.02729 -10.00083 -9.34890 5 C(13) 0.02618 29.43613 10.50354 9.81883 6 N(14) 0.04282 13.83471 4.93657 4.61476 7 H(1) -0.00810 -36.19752 -12.91617 -12.07419 8 H(1) -0.00506 -22.61722 -8.07039 -7.54429 9 H(1) 0.00125 5.58746 1.99375 1.86378 10 H(1) 0.00125 5.60804 2.00109 1.87064 11 H(1) -0.00507 -22.66096 -8.08599 -7.55888 12 H(1) -0.00563 -25.17421 -8.98278 -8.39721 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.162990 -0.153405 0.316394 2 Atom 0.055007 0.046448 -0.101455 3 Atom -0.248234 -0.269009 0.517243 4 Atom 0.055123 0.046641 -0.101763 5 Atom -0.163326 -0.153770 0.317096 6 Atom -0.353670 -0.356961 0.710631 7 Atom 0.036196 -0.036567 0.000371 8 Atom -0.009247 0.012703 -0.003456 9 Atom 0.005173 0.001194 -0.006368 10 Atom 0.005184 0.001186 -0.006371 11 Atom -0.009364 0.012818 -0.003455 12 Atom 0.045175 -0.037422 -0.007754 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002317 0.000053 0.000090 2 Atom -0.007519 -0.000024 0.000001 3 Atom 0.000024 -0.000430 0.000073 4 Atom 0.007545 -0.000016 -0.000041 5 Atom -0.002318 0.000094 0.000036 6 Atom 0.000001 0.000023 0.000161 7 Atom 0.000111 0.000035 0.000004 8 Atom -0.021172 0.000005 -0.000002 9 Atom -0.000651 0.000000 0.000004 10 Atom 0.000672 -0.000001 -0.000004 11 Atom 0.021156 0.000001 -0.000001 12 Atom 0.000098 -0.000003 0.000004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1635 -21.943 -7.830 -7.319 0.9748 -0.2232 -0.0001 1 C(13) Bbb -0.1529 -20.514 -7.320 -6.843 0.2232 0.9748 -0.0002 Bcc 0.3164 42.457 15.150 14.162 0.0001 0.0002 1.0000 Baa -0.1015 -13.614 -4.858 -4.541 0.0002 0.0000 1.0000 2 C(13) Bbb 0.0421 5.646 2.015 1.883 0.5027 0.8645 -0.0001 Bcc 0.0594 7.968 2.843 2.658 0.8645 -0.5027 -0.0001 Baa -0.2690 -36.098 -12.881 -12.041 -0.0012 1.0000 -0.0001 3 C(13) Bbb -0.2482 -33.311 -11.886 -11.111 1.0000 0.0012 0.0006 Bcc 0.5172 69.409 24.767 23.152 -0.0006 0.0001 1.0000 Baa -0.1018 -13.656 -4.873 -4.555 0.0001 0.0003 1.0000 4 C(13) Bbb 0.0422 5.666 2.022 1.890 -0.5050 0.8631 -0.0002 Bcc 0.0595 7.989 2.851 2.665 0.8631 0.5050 -0.0002 Baa -0.1639 -21.988 -7.846 -7.335 0.9746 0.2239 -0.0002 5 C(13) Bbb -0.1532 -20.563 -7.337 -6.859 -0.2239 0.9746 0.0000 Bcc 0.3171 42.551 15.183 14.194 0.0002 0.0001 1.0000 Baa -0.3570 -13.767 -4.912 -4.592 -0.0002 1.0000 -0.0002 6 N(14) Bbb -0.3537 -13.640 -4.867 -4.550 1.0000 0.0002 0.0000 Bcc 0.7106 27.407 9.780 9.142 0.0000 0.0002 1.0000 Baa -0.0366 -19.511 -6.962 -6.508 -0.0015 1.0000 -0.0001 7 H(1) Bbb 0.0004 0.198 0.071 0.066 -0.0010 0.0001 1.0000 Bcc 0.0362 19.312 6.891 6.442 1.0000 0.0015 0.0010 Baa -0.0221 -11.802 -4.211 -3.937 0.8545 0.5195 -0.0002 8 H(1) Bbb -0.0035 -1.844 -0.658 -0.615 0.0001 0.0002 1.0000 Bcc 0.0256 13.646 4.869 4.552 -0.5195 0.8545 -0.0001 Baa -0.0064 -3.398 -1.212 -1.133 0.0000 -0.0005 1.0000 9 H(1) Bbb 0.0011 0.582 0.208 0.194 0.1574 0.9875 0.0005 Bcc 0.0053 2.816 1.005 0.939 0.9875 -0.1574 -0.0001 Baa -0.0064 -3.399 -1.213 -1.134 0.0001 0.0006 1.0000 10 H(1) Bbb 0.0011 0.574 0.205 0.192 -0.1615 0.9869 -0.0006 Bcc 0.0053 2.825 1.008 0.942 0.9869 0.1615 -0.0002 Baa -0.0222 -11.823 -4.219 -3.944 0.8557 -0.5175 -0.0001 11 H(1) Bbb -0.0035 -1.843 -0.658 -0.615 0.0001 0.0000 1.0000 Bcc 0.0256 13.666 4.877 4.559 0.5175 0.8557 0.0000 Baa -0.0374 -19.967 -7.125 -6.660 -0.0012 1.0000 -0.0001 12 H(1) Bbb -0.0078 -4.137 -1.476 -1.380 0.0001 0.0001 1.0000 Bcc 0.0452 24.104 8.601 8.040 1.0000 0.0012 -0.0001 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041409481 -0.073910256 0.000008706 2 6 -0.042601216 -0.009776454 0.000021265 3 6 0.040911852 0.001458869 -0.000046773 4 6 -0.043277294 0.006588134 -0.000007435 5 6 0.035778911 0.076725714 0.000006299 6 7 -0.018152533 -0.000548552 -0.000001213 7 1 -0.009569563 -0.000329278 0.000035013 8 1 0.007201685 0.010675382 0.000000943 9 1 -0.008029615 0.006120132 -0.000011789 10 1 -0.007551785 -0.006704408 -0.000003339 11 1 0.007988345 -0.010158925 0.000000194 12 1 -0.004108269 -0.000140359 -0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.076725714 RMS 0.024049874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047165220 RMS 0.013572288 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02056 0.02063 0.02096 0.02114 0.02141 Eigenvalues --- 0.02177 0.02208 0.02317 0.02389 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33172 0.33180 Eigenvalues --- 0.33764 0.33967 0.33968 0.40936 0.43516 Eigenvalues --- 0.44501 0.46000 0.47688 0.53391 0.54774 RFO step: Lambda=-2.21325462D-02 EMin= 2.05574924D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03571492 RMS(Int)= 0.00052907 Iteration 2 RMS(Cart)= 0.00055172 RMS(Int)= 0.00017639 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00017639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65861 -0.03566 0.00000 -0.07620 -0.07621 2.58241 R2 2.54585 0.04717 0.00000 0.08393 0.08365 2.62950 R3 2.08736 -0.01286 0.00000 -0.03633 -0.03633 2.05103 R4 2.63821 0.02376 0.00000 0.04616 0.04643 2.68464 R5 2.07384 -0.00934 0.00000 -0.02581 -0.02581 2.04803 R6 2.63801 0.02381 0.00000 0.04622 0.04649 2.68450 R7 2.07731 -0.00958 0.00000 -0.02661 -0.02661 2.05069 R8 2.65877 -0.03568 0.00000 -0.07627 -0.07628 2.58250 R9 2.07385 -0.00935 0.00000 -0.02584 -0.02584 2.04802 R10 2.54622 0.04700 0.00000 0.08369 0.08342 2.62964 R11 2.08750 -0.01290 0.00000 -0.03647 -0.03647 2.05104 R12 1.88973 0.00411 0.00000 0.00824 0.00824 1.89796 A1 2.15518 -0.01515 0.00000 -0.05665 -0.05692 2.09826 A2 2.10831 0.00682 0.00000 0.02420 0.02433 2.13264 A3 2.01970 0.00833 0.00000 0.03245 0.03259 2.05228 A4 2.06865 0.00974 0.00000 0.03436 0.03463 2.10329 A5 2.10074 -0.00884 0.00000 -0.03901 -0.03915 2.06159 A6 2.11379 -0.00089 0.00000 0.00465 0.00452 2.11831 A7 2.07309 -0.00016 0.00000 -0.01248 -0.01191 2.06118 A8 2.10485 0.00010 0.00000 0.00633 0.00605 2.11090 A9 2.10525 0.00006 0.00000 0.00614 0.00586 2.11111 A10 2.06831 0.00983 0.00000 0.03470 0.03497 2.10328 A11 2.11417 -0.00095 0.00000 0.00440 0.00426 2.11843 A12 2.10071 -0.00888 0.00000 -0.03910 -0.03924 2.06147 A13 2.15543 -0.01521 0.00000 -0.05693 -0.05720 2.09823 A14 2.10824 0.00685 0.00000 0.02433 0.02447 2.13271 A15 2.01951 0.00836 0.00000 0.03259 0.03273 2.05224 A16 2.04571 0.01095 0.00000 0.05698 0.05643 2.10214 A17 2.11874 -0.00546 0.00000 -0.02844 -0.02817 2.09057 A18 2.11874 -0.00548 0.00000 -0.02854 -0.02827 2.09047 D1 0.00018 0.00000 0.00000 -0.00008 -0.00008 0.00010 D2 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D3 -3.14146 0.00000 0.00000 -0.00003 -0.00003 -3.14149 D4 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00013 D10 -3.14059 -0.00001 0.00000 -0.00023 -0.00023 -3.14082 D11 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D12 0.00128 -0.00001 0.00000 -0.00032 -0.00032 0.00097 D13 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00007 D14 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D15 3.14047 0.00001 0.00000 0.00029 0.00029 3.14076 D16 -0.00110 0.00001 0.00000 0.00023 0.00023 -0.00087 D17 0.00009 0.00000 0.00000 -0.00008 -0.00007 0.00002 D18 3.14148 0.00000 0.00000 -0.00002 -0.00002 3.14146 D19 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D20 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D21 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D22 3.14148 0.00000 0.00000 0.00006 0.00006 3.14153 D23 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D24 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 Item Value Threshold Converged? Maximum Force 0.047165 0.000450 NO RMS Force 0.013572 0.000300 NO Maximum Displacement 0.110217 0.001800 NO RMS Displacement 0.035926 0.001200 NO Predicted change in Energy=-1.168350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857162 -1.656759 -0.000006 2 6 0 -1.491175 -1.617484 -0.000004 3 6 0 -0.805414 -0.373305 -0.000074 4 6 0 -1.579967 0.817539 -0.000305 5 6 0 -2.945232 0.757172 -0.000370 6 7 0 -3.591817 -0.475031 -0.000192 7 1 0 0.279049 -0.333859 -0.000797 8 1 0 -3.408751 -2.591508 0.000137 9 1 0 -0.953106 -2.558248 0.000230 10 1 0 -1.111994 1.795060 -0.000401 11 1 0 -3.563531 1.649202 -0.000424 12 1 0 -4.595510 -0.511614 -0.000189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366552 0.000000 3 C 2.420108 1.420650 0.000000 4 C 2.784489 2.436642 1.420578 0.000000 5 C 2.415537 2.784470 2.420083 1.366599 0.000000 6 N 1.391473 2.391213 2.788259 2.391293 1.391545 7 H 3.403804 2.186638 1.085180 2.186700 3.403870 8 H 1.085360 2.150772 3.420203 3.868599 3.380608 9 H 2.106683 1.083769 2.189928 3.433496 3.867890 10 H 3.867902 3.433545 2.189931 1.083764 2.106649 11 H 3.380581 3.868578 3.420196 2.150858 1.085362 12 H 2.081636 3.295428 3.792619 3.295474 2.081643 6 7 8 9 10 6 N 0.000000 7 H 3.873439 0.000000 8 H 2.124380 4.323985 0.000000 9 H 3.361932 2.542855 2.455870 0.000000 10 H 3.361969 2.543088 4.951472 4.356206 0.000000 11 H 2.124421 4.324112 4.243534 4.951459 2.455872 12 H 1.004359 4.877799 2.394652 4.178016 4.177993 11 12 11 H 0.000000 12 H 2.394599 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657091 1.207068 -0.000165 2 6 0 0.709408 1.219069 -0.000167 3 6 0 1.441365 0.001494 -0.000097 4 6 0 0.712035 -1.217571 0.000134 5 6 0 -0.654534 -1.208468 0.000199 6 7 0 -1.346893 -0.001391 0.000021 7 1 0 2.526544 0.002762 0.000626 8 1 0 -1.243361 2.120465 -0.000308 9 1 0 1.211803 2.179358 -0.000401 10 1 0 1.216352 -2.176846 0.000230 11 1 0 -1.238931 -2.123066 0.000253 12 1 0 -2.351252 -0.002489 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6613045 5.5621858 2.8056538 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.9817103950 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7726 S= 0.5113 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819876. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.847350491 A.U. after 16 cycles Convg = 0.2811D-08 -V/T = 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7706 S= 0.5102 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7706, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006117552 -0.009830893 0.000001832 2 6 -0.004890036 0.003566350 0.000012257 3 6 0.008174596 0.000268998 -0.000030193 4 6 -0.004664676 -0.003889923 0.000000901 5 6 0.005388658 0.010212490 0.000008784 6 7 -0.006665966 -0.000205195 -0.000001247 7 1 -0.001473156 -0.000043085 0.000019917 8 1 -0.001936219 0.003361752 0.000000768 9 1 0.001339139 -0.000324830 -0.000007272 10 1 0.001323778 0.000421707 -0.000003311 11 1 -0.001679464 -0.003494584 -0.000000983 12 1 -0.001034207 -0.000042790 -0.000001452 ------------------------------------------------------------------- Cartesian Forces: Max 0.010212490 RMS 0.003687276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005082427 RMS 0.001678633 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.17D-02 DEPred=-1.17D-02 R= 9.98D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0368D-01 Trust test= 9.98D-01 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02058 0.02066 0.02095 0.02114 0.02141 Eigenvalues --- 0.02176 0.02208 0.02323 0.02389 0.15795 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16230 Eigenvalues --- 0.21442 0.22000 0.22861 0.32906 0.33176 Eigenvalues --- 0.33711 0.33968 0.34236 0.41134 0.43490 Eigenvalues --- 0.45926 0.46001 0.47639 0.50755 0.54874 RFO step: Lambda=-5.88957391D-04 EMin= 2.05760665D-02 Quartic linear search produced a step of 0.06595. Iteration 1 RMS(Cart)= 0.00798979 RMS(Int)= 0.00007964 Iteration 2 RMS(Cart)= 0.00008552 RMS(Int)= 0.00001608 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58241 -0.00011 -0.00503 0.00286 -0.00217 2.58024 R2 2.62950 0.00508 0.00552 0.00680 0.01229 2.64179 R3 2.05103 -0.00191 -0.00240 -0.00463 -0.00702 2.04401 R4 2.68464 0.00138 0.00306 0.00076 0.00385 2.68849 R5 2.04803 0.00095 -0.00170 0.00403 0.00233 2.05036 R6 2.68450 0.00140 0.00307 0.00081 0.00390 2.68840 R7 2.05069 -0.00147 -0.00176 -0.00355 -0.00530 2.04539 R8 2.58250 -0.00013 -0.00503 0.00280 -0.00223 2.58027 R9 2.04802 0.00095 -0.00170 0.00405 0.00234 2.05036 R10 2.62964 0.00505 0.00550 0.00674 0.01222 2.64186 R11 2.05104 -0.00192 -0.00240 -0.00464 -0.00704 2.04399 R12 1.89796 0.00104 0.00054 0.00198 0.00252 1.90048 A1 2.09826 -0.00088 -0.00375 -0.00066 -0.00444 2.09382 A2 2.13264 0.00390 0.00160 0.02350 0.02511 2.15776 A3 2.05228 -0.00302 0.00215 -0.02283 -0.02067 2.03161 A4 2.10329 0.00261 0.00228 0.01001 0.01232 2.11560 A5 2.06159 -0.00028 -0.00258 0.00276 0.00017 2.06176 A6 2.11831 -0.00233 0.00030 -0.01277 -0.01249 2.10582 A7 2.06118 -0.00221 -0.00079 -0.01247 -0.01320 2.04797 A8 2.11090 0.00111 0.00040 0.00630 0.00667 2.11757 A9 2.11111 0.00109 0.00039 0.00617 0.00653 2.11764 A10 2.10328 0.00262 0.00231 0.01001 0.01234 2.11562 A11 2.11843 -0.00234 0.00028 -0.01284 -0.01257 2.10586 A12 2.06147 -0.00027 -0.00259 0.00283 0.00023 2.06171 A13 2.09823 -0.00087 -0.00377 -0.00064 -0.00444 2.09379 A14 2.13271 0.00389 0.00161 0.02345 0.02508 2.15779 A15 2.05224 -0.00302 0.00216 -0.02281 -0.02064 2.03161 A16 2.10214 -0.00127 0.00372 -0.00625 -0.00258 2.09957 A17 2.09057 0.00063 -0.00186 0.00309 0.00126 2.09183 A18 2.09047 0.00064 -0.00186 0.00316 0.00132 2.09179 D1 0.00010 0.00000 -0.00001 -0.00006 -0.00007 0.00003 D2 3.14150 0.00000 0.00000 0.00005 0.00006 3.14156 D3 -3.14149 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D4 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14155 D8 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D9 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00004 D10 -3.14082 -0.00001 -0.00001 -0.00032 -0.00033 -3.14115 D11 -3.14153 0.00000 0.00000 -0.00004 -0.00005 -3.14157 D12 0.00097 -0.00001 -0.00002 -0.00044 -0.00046 0.00051 D13 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D14 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14158 D15 3.14076 0.00001 0.00002 0.00038 0.00040 3.14116 D16 -0.00087 0.00001 0.00002 0.00035 0.00037 -0.00050 D17 0.00002 0.00000 0.00000 -0.00006 -0.00007 -0.00005 D18 3.14146 0.00000 0.00000 0.00003 0.00003 3.14149 D19 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D20 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D21 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D22 3.14153 0.00000 0.00000 0.00007 0.00008 -3.14158 D23 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D24 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.005082 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.026761 0.001800 NO RMS Displacement 0.007970 0.001200 NO Predicted change in Energy=-3.381206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855257 -1.661430 -0.000005 2 6 0 -1.490662 -1.614374 -0.000017 3 6 0 -0.795720 -0.372965 -0.000171 4 6 0 -1.579265 0.814456 -0.000367 5 6 0 -2.943675 0.761959 -0.000340 6 7 0 -3.594866 -0.475128 -0.000178 7 1 0 0.285937 -0.333531 -0.000591 8 1 0 -3.422913 -2.582147 0.000159 9 1 0 -0.946440 -2.553017 0.000154 10 1 0 -1.104929 1.790284 -0.000476 11 1 0 -3.576931 1.638841 -0.000389 12 1 0 -4.599891 -0.511784 -0.000173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365406 0.000000 3 C 2.429369 1.422688 0.000000 4 C 2.785348 2.430445 1.422642 0.000000 5 C 2.425001 2.785356 2.429355 1.365420 0.000000 6 N 1.397975 2.392814 2.801010 2.392839 1.398011 7 H 3.410339 2.190174 1.082375 2.190171 3.410351 8 H 1.081644 2.161059 3.432583 3.864705 3.378271 9 H 2.106777 1.085001 2.185256 3.426418 3.870144 10 H 3.870139 3.426439 2.185236 1.085005 2.106761 11 H 3.378254 3.864703 3.432565 2.161084 1.081635 12 H 2.089362 3.298941 3.806703 3.298954 2.089371 6 7 8 9 10 6 N 0.000000 7 H 3.883385 0.000000 8 H 2.114024 4.337261 0.000000 9 H 3.366272 2.538675 2.476644 0.000000 10 H 3.366286 2.538720 4.948858 4.346192 0.000000 11 H 2.114045 4.337280 4.223797 4.948854 2.476637 12 H 1.005693 4.889078 2.381529 4.185013 4.185006 11 12 11 H 0.000000 12 H 2.381519 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655679 1.212306 -0.000180 2 6 0 0.709723 1.215433 -0.000168 3 6 0 1.449819 0.000403 -0.000014 4 6 0 0.710444 -1.215012 0.000182 5 6 0 -0.654975 -1.212696 0.000155 6 7 0 -1.351191 -0.000377 -0.000007 7 1 0 2.532194 0.000748 0.000406 8 1 0 -1.256790 2.111538 -0.000345 9 1 0 1.219080 2.173443 -0.000339 10 1 0 1.220322 -2.172749 0.000290 11 1 0 -1.255576 -2.112258 0.000204 12 1 0 -2.356884 -0.000682 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6634743 5.5270606 2.7972180 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.6885311628 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7706 S= 0.5102 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819876. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.847727329 A.U. after 13 cycles Convg = 0.4518D-08 -V/T = 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7706 S= 0.5103 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7706, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001898796 -0.000852421 0.000001728 2 6 -0.000561922 0.000815043 0.000003658 3 6 -0.000474237 -0.000035953 -0.000016240 4 6 -0.000516434 -0.000832055 0.000004731 5 6 0.001831044 0.000965592 0.000002063 6 7 -0.001669087 -0.000043819 0.000000565 7 1 -0.000000790 0.000002805 0.000009892 8 1 -0.000814132 -0.000153360 0.000000252 9 1 0.000432815 -0.000285371 -0.000002839 10 1 0.000413740 0.000313664 -0.000002314 11 1 -0.000824521 0.000097582 -0.000001061 12 1 0.000284727 0.000008295 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898796 RMS 0.000657558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000986988 RMS 0.000324954 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.38D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 5.94D-02 DXNew= 8.4853D-01 1.7815D-01 Trust test= 1.11D+00 RLast= 5.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02057 0.02065 0.02094 0.02113 0.02141 Eigenvalues --- 0.02172 0.02203 0.02323 0.02389 0.13682 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.22000 0.22163 0.22978 0.33176 0.33597 Eigenvalues --- 0.33684 0.33968 0.34438 0.41128 0.43446 Eigenvalues --- 0.45967 0.45997 0.47832 0.49354 0.54873 RFO step: Lambda=-1.52677532D-05 EMin= 2.05696795D-02 Quartic linear search produced a step of 0.13177. Iteration 1 RMS(Cart)= 0.00184977 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58024 -0.00035 -0.00029 -0.00099 -0.00128 2.57897 R2 2.64179 0.00099 0.00162 0.00123 0.00284 2.64463 R3 2.04401 0.00056 -0.00093 0.00248 0.00155 2.04556 R4 2.68849 -0.00032 0.00051 -0.00117 -0.00066 2.68783 R5 2.05036 0.00046 0.00031 0.00119 0.00150 2.05185 R6 2.68840 -0.00030 0.00051 -0.00113 -0.00061 2.68779 R7 2.04539 0.00000 -0.00070 0.00044 -0.00026 2.04513 R8 2.58027 -0.00036 -0.00029 -0.00099 -0.00129 2.57898 R9 2.05036 0.00046 0.00031 0.00119 0.00149 2.05186 R10 2.64186 0.00097 0.00161 0.00120 0.00281 2.64467 R11 2.04399 0.00056 -0.00093 0.00250 0.00157 2.04556 R12 1.90048 -0.00028 0.00033 -0.00090 -0.00057 1.89991 A1 2.09382 -0.00019 -0.00059 -0.00034 -0.00093 2.09289 A2 2.15776 0.00072 0.00331 0.00219 0.00550 2.16326 A3 2.03161 -0.00053 -0.00272 -0.00185 -0.00457 2.02704 A4 2.11560 0.00008 0.00162 -0.00111 0.00051 2.11612 A5 2.06176 0.00020 0.00002 0.00148 0.00150 2.06326 A6 2.10582 -0.00028 -0.00165 -0.00037 -0.00202 2.10381 A7 2.04797 0.00040 -0.00174 0.00258 0.00084 2.04881 A8 2.11757 -0.00020 0.00088 -0.00128 -0.00040 2.11718 A9 2.11764 -0.00020 0.00086 -0.00130 -0.00044 2.11720 A10 2.11562 0.00008 0.00163 -0.00112 0.00051 2.11613 A11 2.10586 -0.00028 -0.00166 -0.00039 -0.00204 2.10381 A12 2.06171 0.00020 0.00003 0.00151 0.00154 2.06324 A13 2.09379 -0.00018 -0.00058 -0.00033 -0.00092 2.09287 A14 2.15779 0.00072 0.00330 0.00218 0.00549 2.16327 A15 2.03161 -0.00053 -0.00272 -0.00185 -0.00457 2.02704 A16 2.09957 -0.00018 -0.00034 0.00033 -0.00001 2.09955 A17 2.09183 0.00009 0.00017 -0.00017 -0.00001 2.09182 A18 2.09179 0.00009 0.00017 -0.00015 0.00002 2.09181 D1 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 D2 3.14156 0.00000 0.00001 0.00002 0.00002 3.14158 D3 -3.14154 0.00000 -0.00001 -0.00001 -0.00001 -3.14155 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D5 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D6 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14156 D7 3.14155 0.00000 0.00000 0.00000 -0.00001 3.14154 D8 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00005 D9 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D10 -3.14115 0.00000 -0.00004 -0.00019 -0.00023 -3.14138 D11 -3.14157 0.00000 -0.00001 0.00001 0.00001 -3.14157 D12 0.00051 0.00000 -0.00006 -0.00020 -0.00026 0.00025 D13 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D14 3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14156 D15 3.14116 0.00000 0.00005 0.00016 0.00022 3.14138 D16 -0.00050 0.00000 0.00005 0.00021 0.00025 -0.00025 D17 -0.00005 0.00000 -0.00001 0.00004 0.00004 -0.00001 D18 3.14149 0.00000 0.00000 0.00005 0.00006 3.14154 D19 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D20 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D21 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 D22 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D23 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D24 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.007019 0.001800 NO RMS Displacement 0.001850 0.001200 NO Predicted change in Energy=-1.272994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854337 -1.662692 0.000004 2 6 0 -1.490461 -1.614389 -0.000046 3 6 0 -0.796209 -0.372992 -0.000234 4 6 0 -1.579077 0.814487 -0.000381 5 6 0 -2.942855 0.763281 -0.000338 6 7 0 -3.594748 -0.475117 -0.000163 7 1 0 0.285309 -0.333539 -0.000467 8 1 0 -3.426627 -2.581504 0.000185 9 1 0 -0.943555 -2.552388 0.000098 10 1 0 -1.101991 1.789855 -0.000500 11 1 0 -3.580590 1.637937 -0.000400 12 1 0 -4.599470 -0.511775 -0.000152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364731 0.000000 3 C 2.428830 1.422340 0.000000 4 C 2.786163 2.430492 1.422318 0.000000 5 C 2.427587 2.786173 2.428828 1.364739 0.000000 6 N 1.399480 2.392899 2.800402 2.392908 1.399497 7 H 3.409402 2.189506 1.082238 2.189497 3.409407 8 H 1.082466 2.164267 3.434622 3.866031 3.379589 9 H 2.107759 1.085794 2.184371 3.426329 3.871803 10 H 3.871794 3.426336 2.184355 1.085796 2.107755 11 H 3.379585 3.866040 3.434620 2.164284 1.082465 12 H 2.090479 3.298742 3.805792 3.298749 2.090488 6 7 8 9 10 6 N 0.000000 7 H 3.882640 0.000000 8 H 2.113086 4.339564 0.000000 9 H 3.368068 2.536414 2.483243 0.000000 10 H 3.368076 2.536415 4.951031 4.345132 0.000000 11 H 2.113101 4.339573 4.222249 4.951038 2.483250 12 H 1.005390 4.888030 2.378937 4.186863 4.186867 11 12 11 H 0.000000 12 H 2.378945 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654781 1.213726 -0.000198 2 6 0 0.709949 1.215319 -0.000148 3 6 0 1.449122 0.000134 0.000039 4 6 0 0.710192 -1.215173 0.000187 5 6 0 -0.654546 -1.213861 0.000144 6 7 0 -1.351280 -0.000125 -0.000031 7 1 0 2.531360 0.000248 0.000273 8 1 0 -1.260281 2.111001 -0.000379 9 1 0 1.222196 2.172685 -0.000292 10 1 0 1.222619 -2.172446 0.000306 11 1 0 -1.259877 -2.111248 0.000206 12 1 0 -2.356670 -0.000224 -0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6593259 5.5279290 2.7964279 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.6520164060 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7706 S= 0.5102 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819876. SCF Done: E(UB3LYP) = -248.847741166 A.U. after 10 cycles Convg = 0.6086D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7706 S= 0.5103 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7706, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026586 -0.000115122 0.000000320 2 6 0.000303156 -0.000053794 0.000002064 3 6 -0.000482140 -0.000026074 -0.000007433 4 6 0.000291019 0.000086567 0.000001745 5 6 -0.000034823 0.000102977 0.000001432 6 7 -0.000146284 0.000002363 0.000000617 7 1 0.000089943 0.000004085 0.000004744 8 1 -0.000042326 0.000049851 -0.000000284 9 1 0.000022000 0.000073723 -0.000001273 10 1 0.000027874 -0.000072851 -0.000001336 11 1 -0.000038126 -0.000052513 -0.000000502 12 1 0.000036293 0.000000788 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482140 RMS 0.000117534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000219287 RMS 0.000065544 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.38D-05 DEPred=-1.27D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 1.22D-02 DXNew= 8.4853D-01 3.6534D-02 Trust test= 1.09D+00 RLast= 1.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02057 0.02065 0.02094 0.02113 0.02141 Eigenvalues --- 0.02171 0.02202 0.02323 0.02389 0.12343 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.22000 0.22103 0.23577 0.33176 0.33547 Eigenvalues --- 0.33774 0.33968 0.34995 0.41132 0.42042 Eigenvalues --- 0.45995 0.46605 0.47918 0.48590 0.54873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.59804722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09094 -0.09094 Iteration 1 RMS(Cart)= 0.00042223 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57897 0.00013 -0.00012 0.00036 0.00025 2.57922 R2 2.64463 0.00011 0.00026 0.00012 0.00037 2.64501 R3 2.04556 -0.00002 0.00014 -0.00019 -0.00005 2.04552 R4 2.68783 -0.00014 -0.00006 -0.00029 -0.00035 2.68749 R5 2.05185 -0.00005 0.00014 -0.00026 -0.00012 2.05173 R6 2.68779 -0.00013 -0.00006 -0.00027 -0.00033 2.68746 R7 2.04513 0.00009 -0.00002 0.00028 0.00026 2.04539 R8 2.57898 0.00012 -0.00012 0.00036 0.00024 2.57922 R9 2.05186 -0.00005 0.00014 -0.00026 -0.00013 2.05173 R10 2.64467 0.00010 0.00026 0.00010 0.00036 2.64502 R11 2.04556 -0.00002 0.00014 -0.00019 -0.00005 2.04551 R12 1.89991 -0.00004 -0.00005 -0.00004 -0.00009 1.89982 A1 2.09289 -0.00003 -0.00008 -0.00005 -0.00013 2.09276 A2 2.16326 0.00008 0.00050 0.00020 0.00070 2.16396 A3 2.02704 -0.00005 -0.00042 -0.00015 -0.00057 2.02647 A4 2.11612 -0.00009 0.00005 -0.00048 -0.00043 2.11569 A5 2.06326 0.00010 0.00014 0.00053 0.00066 2.06393 A6 2.10381 -0.00001 -0.00018 -0.00005 -0.00023 2.10357 A7 2.04881 0.00022 0.00008 0.00085 0.00093 2.04974 A8 2.11718 -0.00011 -0.00004 -0.00042 -0.00046 2.11672 A9 2.11720 -0.00011 -0.00004 -0.00043 -0.00047 2.11673 A10 2.11613 -0.00009 0.00005 -0.00048 -0.00044 2.11569 A11 2.10381 -0.00001 -0.00019 -0.00005 -0.00024 2.10357 A12 2.06324 0.00010 0.00014 0.00054 0.00067 2.06392 A13 2.09287 -0.00003 -0.00008 -0.00004 -0.00012 2.09275 A14 2.16327 0.00008 0.00050 0.00020 0.00069 2.16397 A15 2.02704 -0.00005 -0.00042 -0.00016 -0.00057 2.02647 A16 2.09955 0.00001 0.00000 0.00019 0.00019 2.09974 A17 2.09182 -0.00001 0.00000 -0.00010 -0.00010 2.09172 A18 2.09181 0.00000 0.00000 -0.00009 -0.00009 2.09172 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 -3.14155 0.00000 0.00000 -0.00001 -0.00002 -3.14156 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D6 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D7 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D8 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D9 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 D10 -3.14138 0.00000 -0.00002 -0.00008 -0.00010 -3.14149 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 0.00025 0.00000 -0.00002 -0.00010 -0.00012 0.00013 D13 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D14 3.14156 0.00000 0.00000 0.00001 0.00000 3.14157 D15 3.14138 0.00000 0.00002 0.00009 0.00011 3.14149 D16 -0.00025 0.00000 0.00002 0.00010 0.00012 -0.00013 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 3.14154 0.00000 0.00001 0.00001 0.00002 3.14156 D19 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D20 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D21 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D22 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D23 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D24 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-4.847284D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3647 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4223 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.0858 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4223 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0822 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3647 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0858 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0054 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9138 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.9454 -DE/DX = 0.0001 ! ! A3 A(6,1,8) 116.1408 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2445 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 118.2162 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 120.5393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3883 -DE/DX = 0.0002 ! ! A8 A(2,3,7) 121.3053 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 121.3064 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 121.2453 -DE/DX = -0.0001 ! ! A11 A(3,4,10) 120.5396 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.2151 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.9127 -DE/DX = 0.0 ! ! A14 A(4,5,11) 123.9465 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 116.1408 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2955 -DE/DX = 0.0 ! ! A17 A(1,6,12) 119.8525 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.8519 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0015 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9993 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9975 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.002 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9983 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.997 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.0027 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0006 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -179.988 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9984 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0142 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9984 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.9877 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) -0.0143 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0008 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.9972 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.999 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0017 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -179.9986 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.9964 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854337 -1.662692 0.000004 2 6 0 -1.490461 -1.614389 -0.000046 3 6 0 -0.796209 -0.372992 -0.000234 4 6 0 -1.579077 0.814487 -0.000381 5 6 0 -2.942855 0.763281 -0.000338 6 7 0 -3.594748 -0.475117 -0.000163 7 1 0 0.285309 -0.333539 -0.000467 8 1 0 -3.426627 -2.581504 0.000185 9 1 0 -0.943555 -2.552388 0.000098 10 1 0 -1.101991 1.789855 -0.000500 11 1 0 -3.580590 1.637937 -0.000400 12 1 0 -4.599470 -0.511775 -0.000152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364731 0.000000 3 C 2.428830 1.422340 0.000000 4 C 2.786163 2.430492 1.422318 0.000000 5 C 2.427587 2.786173 2.428828 1.364739 0.000000 6 N 1.399480 2.392899 2.800402 2.392908 1.399497 7 H 3.409402 2.189506 1.082238 2.189497 3.409407 8 H 1.082466 2.164267 3.434622 3.866031 3.379589 9 H 2.107759 1.085794 2.184371 3.426329 3.871803 10 H 3.871794 3.426336 2.184355 1.085796 2.107755 11 H 3.379585 3.866040 3.434620 2.164284 1.082465 12 H 2.090479 3.298742 3.805792 3.298749 2.090488 6 7 8 9 10 6 N 0.000000 7 H 3.882640 0.000000 8 H 2.113086 4.339564 0.000000 9 H 3.368068 2.536414 2.483243 0.000000 10 H 3.368076 2.536415 4.951031 4.345132 0.000000 11 H 2.113101 4.339573 4.222249 4.951038 2.483250 12 H 1.005390 4.888030 2.378937 4.186863 4.186867 11 12 11 H 0.000000 12 H 2.378945 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654781 1.213726 -0.000198 2 6 0 0.709949 1.215319 -0.000148 3 6 0 1.449122 0.000134 0.000039 4 6 0 0.710192 -1.215173 0.000187 5 6 0 -0.654546 -1.213861 0.000144 6 7 0 -1.351280 -0.000125 -0.000031 7 1 0 2.531360 0.000248 0.000273 8 1 0 -1.260281 2.111001 -0.000379 9 1 0 1.222196 2.172685 -0.000292 10 1 0 1.222619 -2.172446 0.000306 11 1 0 -1.259877 -2.111248 0.000206 12 1 0 -2.356670 -0.000224 -0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6593259 5.5279290 2.7964279 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.36554 -10.20934 -10.20934 -10.17582 -10.17581 Alpha occ. eigenvalues -- -10.16123 -0.94623 -0.78378 -0.75245 -0.63554 Alpha occ. eigenvalues -- -0.61147 -0.55093 -0.47882 -0.45917 -0.43654 Alpha occ. eigenvalues -- -0.42459 -0.39722 -0.35348 -0.34251 -0.28179 Alpha occ. eigenvalues -- -0.26016 -0.10091 Alpha virt. eigenvalues -- 0.01151 0.07131 0.12948 0.13536 0.14307 Alpha virt. eigenvalues -- 0.15596 0.18191 0.19273 0.25868 0.28398 Alpha virt. eigenvalues -- 0.31398 0.32614 0.43860 0.47598 0.52951 Alpha virt. eigenvalues -- 0.52963 0.56032 0.56751 0.59572 0.60152 Alpha virt. eigenvalues -- 0.61525 0.62679 0.63252 0.65848 0.67228 Alpha virt. eigenvalues -- 0.70133 0.80277 0.82156 0.82281 0.83379 Alpha virt. eigenvalues -- 0.84441 0.84773 0.91638 0.92637 0.98420 Alpha virt. eigenvalues -- 0.99055 1.08390 1.11937 1.15090 1.17000 Alpha virt. eigenvalues -- 1.25561 1.26100 1.29476 1.40180 1.40255 Alpha virt. eigenvalues -- 1.41940 1.43624 1.45036 1.49606 1.71209 Alpha virt. eigenvalues -- 1.75460 1.77307 1.89699 1.89880 1.96070 Alpha virt. eigenvalues -- 1.97871 1.98285 1.98773 1.98845 2.02634 Alpha virt. eigenvalues -- 2.08777 2.10635 2.26976 2.31357 2.35616 Alpha virt. eigenvalues -- 2.36774 2.38022 2.40469 2.40658 2.44779 Alpha virt. eigenvalues -- 2.45035 2.45958 2.49261 2.49792 2.50519 Alpha virt. eigenvalues -- 2.58828 2.60755 2.61867 2.66434 2.78800 Alpha virt. eigenvalues -- 2.81088 2.82252 3.05282 3.05688 3.11753 Alpha virt. eigenvalues -- 3.24548 3.25656 3.26326 3.38588 3.50319 Alpha virt. eigenvalues -- 3.53176 3.94957 4.09830 4.18455 4.18694 Alpha virt. eigenvalues -- 4.36508 4.44992 4.78773 Beta occ. eigenvalues -- -14.35945 -10.20555 -10.20554 -10.17744 -10.17743 Beta occ. eigenvalues -- -10.15413 -0.93483 -0.77593 -0.74552 -0.62100 Beta occ. eigenvalues -- -0.61010 -0.54785 -0.47277 -0.45477 -0.43457 Beta occ. eigenvalues -- -0.42292 -0.37067 -0.35019 -0.34047 -0.25175 Beta occ. eigenvalues -- -0.24157 Beta virt. eigenvalues -- -0.00831 0.01880 0.07409 0.13154 0.14442 Beta virt. eigenvalues -- 0.16126 0.16326 0.18393 0.19671 0.26362 Beta virt. eigenvalues -- 0.28926 0.31608 0.32898 0.44014 0.48279 Beta virt. eigenvalues -- 0.53391 0.54253 0.56337 0.57307 0.60553 Beta virt. eigenvalues -- 0.60623 0.62873 0.63526 0.63828 0.66345 Beta virt. eigenvalues -- 0.67545 0.71692 0.82308 0.82386 0.82632 Beta virt. eigenvalues -- 0.83492 0.84504 0.85146 0.92046 0.92893 Beta virt. eigenvalues -- 0.99144 0.99231 1.08604 1.12338 1.15608 Beta virt. eigenvalues -- 1.17130 1.26203 1.27359 1.30546 1.41067 Beta virt. eigenvalues -- 1.41425 1.43190 1.44599 1.45152 1.50020 Beta virt. eigenvalues -- 1.71717 1.77106 1.77464 1.89924 1.90220 Beta virt. eigenvalues -- 1.96518 1.98808 1.98865 1.99130 2.00111 Beta virt. eigenvalues -- 2.03337 2.09715 2.11392 2.28942 2.32115 Beta virt. eigenvalues -- 2.35675 2.36969 2.38306 2.40632 2.40768 Beta virt. eigenvalues -- 2.45347 2.45518 2.45934 2.50223 2.50839 Beta virt. eigenvalues -- 2.51005 2.59021 2.61205 2.62867 2.67704 Beta virt. eigenvalues -- 2.79609 2.81206 2.82839 3.05376 3.05959 Beta virt. eigenvalues -- 3.12264 3.24586 3.25742 3.26485 3.38753 Beta virt. eigenvalues -- 3.50631 3.53247 3.95277 4.10583 4.18782 Beta virt. eigenvalues -- 4.19623 4.37667 4.45317 4.79367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826358 0.611536 -0.050915 -0.033295 -0.026950 0.271194 2 C 0.611536 4.770166 0.478195 -0.009253 -0.033293 -0.019335 3 C -0.050915 0.478195 4.981379 0.478219 -0.050919 -0.029281 4 C -0.033295 -0.009253 0.478219 4.770145 0.611524 -0.019332 5 C -0.026950 -0.033293 -0.050919 0.611524 4.826401 0.271183 6 N 0.271194 -0.019335 -0.029281 -0.019332 0.271183 6.798425 7 H 0.005353 -0.042172 0.372353 -0.042172 0.005353 0.000114 8 H 0.376467 -0.033168 0.003969 0.000430 0.003412 -0.050574 9 H -0.046026 0.373092 -0.036478 0.004765 0.000543 0.004297 10 H 0.000543 0.004765 -0.036479 0.373091 -0.046027 0.004297 11 H 0.003412 0.000430 0.003969 -0.033167 0.376468 -0.050573 12 H -0.031480 0.004349 0.000257 0.004349 -0.031479 0.363536 7 8 9 10 11 12 1 C 0.005353 0.376467 -0.046026 0.000543 0.003412 -0.031480 2 C -0.042172 -0.033168 0.373092 0.004765 0.000430 0.004349 3 C 0.372353 0.003969 -0.036478 -0.036479 0.003969 0.000257 4 C -0.042172 0.000430 0.004765 0.373091 -0.033167 0.004349 5 C 0.005353 0.003412 0.000543 -0.046027 0.376468 -0.031479 6 N 0.000114 -0.050574 0.004297 0.004297 -0.050573 0.363536 7 H 0.643757 -0.000165 -0.005954 -0.005954 -0.000165 0.000014 8 H -0.000165 0.614041 -0.005686 0.000015 -0.000206 -0.005114 9 H -0.005954 -0.005686 0.631129 -0.000182 0.000015 -0.000163 10 H -0.005954 0.000015 -0.000182 0.631131 -0.005686 -0.000163 11 H -0.000165 -0.000206 0.000015 -0.005686 0.614037 -0.005113 12 H 0.000014 -0.005114 -0.000163 -0.000163 -0.005113 0.443856 Mulliken atomic charges: 1 1 C 0.093803 2 C -0.105312 3 C -0.114268 4 C -0.105303 5 C 0.093785 6 N -0.543950 7 H 0.069637 8 H 0.096580 9 H 0.080649 10 H 0.080650 11 H 0.096580 12 H 0.257149 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190383 2 C -0.024662 3 C -0.044631 4 C -0.024653 5 C 0.190365 6 N -0.286801 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.357843 0.039089 -0.027236 0.005630 0.016262 -0.116048 2 C 0.039089 -0.125738 -0.048047 0.000272 0.005631 -0.006526 3 C -0.027236 -0.048047 0.674961 -0.048033 -0.027239 0.011619 4 C 0.005630 0.000272 -0.048033 -0.125782 0.039081 -0.006525 5 C 0.016262 0.005631 -0.027239 0.039081 0.357938 -0.116059 6 N -0.116048 -0.006526 0.011619 -0.006525 -0.116059 0.469756 7 H -0.000112 -0.000081 0.004742 -0.000081 -0.000112 -0.000032 8 H 0.002842 -0.000783 0.000105 -0.000047 -0.000023 0.000040 9 H -0.000909 0.001309 -0.000918 -0.000020 -0.000014 0.000082 10 H -0.000014 -0.000020 -0.000918 0.001309 -0.000910 0.000082 11 H -0.000023 -0.000047 0.000105 -0.000783 0.002843 0.000040 12 H 0.000100 -0.000158 -0.000001 -0.000158 0.000100 0.000113 7 8 9 10 11 12 1 C -0.000112 0.002842 -0.000909 -0.000014 -0.000023 0.000100 2 C -0.000081 -0.000783 0.001309 -0.000020 -0.000047 -0.000158 3 C 0.004742 0.000105 -0.000918 -0.000918 0.000105 -0.000001 4 C -0.000081 -0.000047 -0.000020 0.001309 -0.000783 -0.000158 5 C -0.000112 -0.000023 -0.000014 -0.000910 0.002843 0.000100 6 N -0.000032 0.000040 0.000082 0.000082 0.000040 0.000113 7 H -0.031816 0.000004 0.000194 0.000194 0.000004 -0.000001 8 H 0.000004 -0.017303 0.000211 0.000000 0.000008 0.000260 9 H 0.000194 0.000211 0.003875 0.000002 0.000000 0.000000 10 H 0.000194 0.000000 0.000002 0.003877 0.000211 0.000000 11 H 0.000004 0.000008 0.000000 0.000211 -0.017307 0.000260 12 H -0.000001 0.000260 0.000000 0.000000 0.000260 -0.012043 Mulliken atomic spin densities: 1 1 C 0.277425 2 C -0.135099 3 C 0.539140 4 C -0.135136 5 C 0.277499 6 N 0.236544 7 H -0.027095 8 H -0.014685 9 H 0.003811 10 H 0.003813 11 H -0.014689 12 H -0.011528 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 461.2591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9495 Y= -0.0002 Z= 0.0000 Tot= 1.9495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6770 YY= -31.5821 ZZ= -39.2145 XY= 0.0002 XZ= 0.0007 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4809 YY= 1.5758 ZZ= -6.0566 XY= 0.0002 XZ= 0.0007 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9096 YYY= -0.0006 ZZZ= 0.0000 XYY= -2.3209 XXY= -0.0011 XXZ= 0.0008 XZZ= -2.1048 YZZ= -0.0001 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -239.0285 YYYY= -270.6154 ZZZZ= -39.9025 XXXY= 0.0024 XXXZ= -0.0004 YYYX= 0.0012 YYYZ= 0.0120 ZZZX= -0.0050 ZZZY= 0.0202 XXYY= -86.7037 XXZZ= -59.6836 YYZZ= -61.6994 XXYZ= 0.0038 YYXZ= -0.0009 ZZXY= 0.0002 N-N= 2.136520164060D+02 E-N=-1.499112493522D+03 KE= 3.687625983916D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02458 27.63034 9.85919 9.21649 2 C(13) -0.02467 -27.72896 -9.89438 -9.24939 3 C(13) 0.05778 64.95125 23.17622 21.66540 4 C(13) -0.02467 -27.73438 -9.89632 -9.25119 5 C(13) 0.02459 27.64045 9.86280 9.21986 6 N(14) 0.04462 14.41702 5.14435 4.80900 7 H(1) -0.00849 -37.93064 -13.53460 -12.65230 8 H(1) -0.00489 -21.86266 -7.80114 -7.29260 9 H(1) 0.00114 5.10672 1.82220 1.70342 10 H(1) 0.00114 5.10920 1.82309 1.70425 11 H(1) -0.00489 -21.86806 -7.80307 -7.29440 12 H(1) -0.00535 -23.92135 -8.53573 -7.97930 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.157438 -0.149163 0.306600 2 Atom 0.052428 0.040894 -0.093321 3 Atom -0.265517 -0.282196 0.547713 4 Atom 0.052444 0.040914 -0.093358 5 Atom -0.157478 -0.149203 0.306681 6 Atom -0.342826 -0.346483 0.689310 7 Atom 0.038715 -0.039533 0.000819 8 Atom -0.008287 0.011408 -0.003121 9 Atom 0.004997 0.001765 -0.006763 10 Atom 0.004999 0.001764 -0.006763 11 Atom -0.008297 0.011417 -0.003120 12 Atom 0.043625 -0.035250 -0.008376 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000786 -0.000009 0.000077 2 Atom -0.008697 0.000002 -0.000017 3 Atom 0.000001 -0.000125 0.000114 4 Atom 0.008702 -0.000001 -0.000020 5 Atom -0.000786 -0.000008 0.000049 6 Atom 0.000000 -0.000008 0.000145 7 Atom 0.000008 0.000009 0.000006 8 Atom -0.021195 0.000003 -0.000003 9 Atom -0.000613 0.000000 0.000000 10 Atom 0.000616 0.000000 -0.000002 11 Atom 0.021196 -0.000002 -0.000001 12 Atom 0.000007 0.000001 0.000004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1575 -21.137 -7.542 -7.050 0.9956 -0.0937 0.0000 1 C(13) Bbb -0.1491 -20.006 -7.139 -6.673 0.0937 0.9956 -0.0002 Bcc 0.3066 41.143 14.681 13.724 0.0000 0.0002 1.0000 Baa -0.0933 -12.523 -4.468 -4.177 0.0000 0.0001 1.0000 2 C(13) Bbb 0.0362 4.861 1.735 1.621 0.4729 0.8811 -0.0001 Bcc 0.0571 7.662 2.734 2.556 0.8811 -0.4729 0.0001 Baa -0.2822 -37.868 -13.512 -12.631 -0.0001 1.0000 -0.0001 3 C(13) Bbb -0.2655 -35.630 -12.714 -11.885 1.0000 0.0001 0.0002 Bcc 0.5477 73.498 26.226 24.516 -0.0002 0.0001 1.0000 Baa -0.0934 -12.528 -4.470 -4.179 0.0000 0.0001 1.0000 4 C(13) Bbb 0.0362 4.863 1.735 1.622 -0.4731 0.8810 -0.0001 Bcc 0.0571 7.665 2.735 2.557 0.8810 0.4731 -0.0001 Baa -0.1576 -21.142 -7.544 -7.052 0.9956 0.0937 0.0000 5 C(13) Bbb -0.1491 -20.012 -7.141 -6.675 -0.0937 0.9956 -0.0001 Bcc 0.3067 41.154 14.685 13.727 0.0000 0.0001 1.0000 Baa -0.3465 -13.363 -4.768 -4.457 0.0000 1.0000 -0.0001 6 N(14) Bbb -0.3428 -13.222 -4.718 -4.410 1.0000 0.0000 0.0000 Bcc 0.6893 26.585 9.486 8.868 0.0000 0.0001 1.0000 Baa -0.0395 -21.093 -7.527 -7.036 -0.0001 1.0000 -0.0001 7 H(1) Bbb 0.0008 0.437 0.156 0.146 -0.0002 0.0001 1.0000 Bcc 0.0387 20.656 7.371 6.890 1.0000 0.0001 0.0002 Baa -0.0218 -11.637 -4.152 -3.882 0.8430 0.5379 -0.0001 8 H(1) Bbb -0.0031 -1.665 -0.594 -0.555 0.0000 0.0002 1.0000 Bcc 0.0249 13.302 4.747 4.437 -0.5379 0.8430 -0.0002 Baa -0.0068 -3.608 -1.288 -1.204 0.0000 0.0001 1.0000 9 H(1) Bbb 0.0017 0.882 0.315 0.294 0.1804 0.9836 0.0000 Bcc 0.0051 2.726 0.973 0.909 0.9836 -0.1804 0.0000 Baa -0.0068 -3.609 -1.288 -1.204 0.0000 0.0002 1.0000 10 H(1) Bbb 0.0017 0.881 0.314 0.294 -0.1808 0.9835 -0.0002 Bcc 0.0051 2.728 0.973 0.910 0.9835 0.1808 0.0000 Baa -0.0218 -11.640 -4.153 -3.883 0.8431 -0.5377 0.0001 11 H(1) Bbb -0.0031 -1.665 -0.594 -0.555 0.0000 0.0001 1.0000 Bcc 0.0249 13.305 4.747 4.438 0.5377 0.8431 -0.0001 Baa -0.0352 -18.808 -6.711 -6.274 -0.0001 1.0000 -0.0001 12 H(1) Bbb -0.0084 -4.469 -1.595 -1.491 0.0000 0.0001 1.0000 Bcc 0.0436 23.276 8.306 7.764 1.0000 0.0001 0.0000 --------------------------------------------------------------------------------- 1\1\GINC-CX1-29-15-2\FOpt\UB3LYP\6-31G(d,p)\C5H6N1(2)\SCAN-USER-1\20-J an-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Title Card Requir ed\\0,2\C,-2.8543366119,-1.6626919306,0.0000036646\C,-1.4904607624,-1. 6143886967,-0.0000456846\C,-0.7962093224,-0.3729918259,-0.0002335739\C ,-1.5790768216,0.8144869619,-0.0003811169\C,-2.9428549872,0.7632807697 ,-0.0003378426\N,-3.5947484742,-0.4751165803,-0.0001631185\H,0.2853091 139,-0.333538927,-0.0004666842\H,-3.4266272394,-2.5815042178,0.0001845 003\H,-0.943554702,-2.5523877169,0.0000981625\H,-1.1019911824,1.789854 5205,-0.0005003163\H,-3.5805902654,1.6379370136,-0.0004002885\H,-4.599 4704348,-0.5117746606,-0.0001522718\\Version=EM64L-G09RevC.01\State=2- A\HF=-248.8477412\S2=0.770617\S2-1=0.\S2A=0.750278\RMSD=6.086e-09\RMSF =1.175e-04\Dipole=-0.7664666,-0.0279806,-0.0000097\Quadrupole=3.328535 7,1.1744261,-4.5029618,0.0787301,-0.000479,-0.0007946\PG=C01 [X(C5H6N1 )]\\@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 5 minutes 19.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 15:21:15 2013.