Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1660. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\aromaticity\pyr\JS_631g _opt_pyr.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Pyridinium optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. -1.42749 C 0. -1.20817 -0.72979 C 0. -1.20825 0.66492 C 0. 1.20825 0.66492 C 0. 1.20817 -0.72979 H 0. 0. -2.5271 H 0. -2.16037 -1.27985 H 0. -2.16051 1.21492 H 0. 0. 2.46226 H 0. 2.16051 1.21492 H 0. 2.16037 -1.27985 N 0. 0. 1.36258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3952 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3952 estimate D2E/DX2 ! ! R8 R(4,5) 1.3947 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(4,12) 1.3952 estimate D2E/DX2 ! ! R11 R(5,11) 1.0997 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9888 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0056 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0056 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0088 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9807 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9995 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.9877 estimate D2E/DX2 ! ! A10 A(5,4,10) 120.0128 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.9995 estimate D2E/DX2 ! ! A12 A(10,4,12) 119.9877 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0088 estimate D2E/DX2 ! ! A14 A(1,5,11) 119.9807 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.0106 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.9947 estimate D2E/DX2 ! ! A17 A(3,12,9) 120.0027 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0027 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,12,4) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D19 D(12,4,5,1) 0.0 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 180.0 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,12,9) 180.0 estimate D2E/DX2 ! ! D23 D(10,4,12,3) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0 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 0.000000 0.000000 -1.427486 2 6 0 0.000000 -1.208172 -0.729791 3 6 0 0.000000 -1.208249 0.664921 4 6 0 0.000000 1.208249 0.664921 5 6 0 0.000000 1.208172 -0.729791 6 1 0 0.000000 0.000000 -2.527097 7 1 0 0.000000 -2.160369 -1.279847 8 1 0 0.000000 -2.160508 1.214921 9 1 0 0.000000 0.000000 2.462258 10 1 0 0.000000 2.160508 1.214921 11 1 0 0.000000 2.160369 -1.279847 12 7 0 0.000000 0.000000 1.362578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395155 0.000000 3 C 2.416202 1.394712 0.000000 4 C 2.416202 2.790038 2.416498 0.000000 5 C 1.395155 2.416344 2.790038 1.394712 0.000000 6 H 1.099610 2.165638 3.413040 3.413040 2.165638 7 H 2.165408 1.099655 2.165330 3.889693 3.413155 8 H 3.413226 2.165375 1.099680 3.413359 3.889718 9 H 3.889745 3.413042 2.165707 2.165707 3.413042 10 H 3.413226 3.889718 3.413359 1.099680 2.165375 11 H 2.165408 3.413155 3.889693 2.165330 1.099655 12 N 2.790065 2.416131 1.395203 1.395203 2.416131 6 7 8 9 10 6 H 0.000000 7 H 2.494559 0.000000 8 H 4.320936 2.494768 0.000000 9 H 4.989355 4.320943 2.494723 0.000000 10 H 4.320936 4.989373 4.321015 2.494723 0.000000 11 H 2.494559 4.320738 4.989373 4.320943 2.494768 12 N 3.889675 3.413152 2.165547 1.099680 2.165547 11 12 11 H 0.000000 12 N 3.413152 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.427486 2 6 0 0.000000 1.208172 -0.729791 3 6 0 0.000000 1.208249 0.664921 4 6 0 0.000000 -1.208249 0.664921 5 6 0 0.000000 -1.208172 -0.729791 6 1 0 0.000000 0.000000 -2.527097 7 1 0 0.000000 2.160369 -1.279847 8 1 0 0.000000 2.160508 1.214921 9 1 0 0.000000 0.000000 2.462258 10 1 0 0.000000 -2.160508 1.214921 11 1 0 0.000000 -2.160369 -1.279847 12 7 0 0.000000 0.000000 1.362578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6857538 5.4537209 2.7836604 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7635460932 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.98D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(RB3LYP) = -248.657073895 A.U. after 15 cycles NFock= 15 Conv=0.36D-09 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64382 -10.46352 -10.46351 -10.41722 -10.40883 Alpha occ. eigenvalues -- -10.40881 -1.18593 -1.02068 -0.98090 -0.85711 Alpha occ. eigenvalues -- -0.84552 -0.77220 -0.70193 -0.69250 -0.66049 Alpha occ. eigenvalues -- -0.64273 -0.62496 -0.57131 -0.57055 -0.50634 Alpha occ. eigenvalues -- -0.47446 Alpha virt. eigenvalues -- -0.26310 -0.21935 -0.14689 -0.07580 -0.07432 Alpha virt. eigenvalues -- -0.05108 -0.04598 -0.01215 0.01195 0.04768 Alpha virt. eigenvalues -- 0.06924 0.09302 0.10285 0.23375 0.24955 Alpha virt. eigenvalues -- 0.30658 0.31420 0.33520 0.35291 0.38690 Alpha virt. eigenvalues -- 0.39402 0.39760 0.40156 0.41197 0.43888 Alpha virt. eigenvalues -- 0.45824 0.49214 0.56403 0.58602 0.60682 Alpha virt. eigenvalues -- 0.62071 0.63162 0.64225 0.70238 0.71109 Alpha virt. eigenvalues -- 0.76133 0.78550 0.86975 0.88955 0.94126 Alpha virt. eigenvalues -- 0.95901 1.02175 1.03519 1.06396 1.16721 Alpha virt. eigenvalues -- 1.17452 1.19801 1.20013 1.21933 1.26633 Alpha virt. eigenvalues -- 1.49407 1.51171 1.54311 1.65736 1.66670 Alpha virt. eigenvalues -- 1.70201 1.72648 1.75246 1.76082 1.76132 Alpha virt. eigenvalues -- 1.81170 1.84837 1.85653 2.05429 2.06686 Alpha virt. eigenvalues -- 2.09675 2.11024 2.13014 2.17423 2.18562 Alpha virt. eigenvalues -- 2.18902 2.22830 2.23513 2.24409 2.26358 Alpha virt. eigenvalues -- 2.26376 2.35324 2.36919 2.38616 2.42130 Alpha virt. eigenvalues -- 2.52874 2.57193 2.57288 2.76558 2.79894 Alpha virt. eigenvalues -- 2.85622 2.92761 3.00597 3.01077 3.10900 Alpha virt. eigenvalues -- 3.23392 3.26183 3.68938 3.86583 3.93866 Alpha virt. eigenvalues -- 3.95814 4.11432 4.20744 4.53097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.756380 0.515824 -0.034070 -0.034070 0.515824 0.377366 2 C 0.515824 4.782111 0.543337 -0.032355 -0.025526 -0.033227 3 C -0.034070 0.543337 4.726570 -0.051188 -0.032355 0.004334 4 C -0.034070 -0.032355 -0.051188 4.726570 0.543337 0.004334 5 C 0.515824 -0.025526 -0.032355 0.543337 4.782111 -0.033227 6 H 0.377366 -0.033227 0.004334 0.004334 -0.033227 0.498715 7 H -0.027476 0.381084 -0.033120 0.000193 0.004073 -0.004619 8 H 0.003352 -0.026204 0.378337 0.002353 0.000181 -0.000108 9 H -0.000013 0.002662 -0.023482 -0.023482 0.002662 0.000009 10 H 0.003352 0.000181 0.002353 0.378337 -0.026204 -0.000108 11 H -0.027476 0.004073 0.000193 -0.033120 0.381084 -0.004619 12 N -0.040572 -0.012853 0.341152 0.341152 -0.012853 -0.000020 7 8 9 10 11 12 1 C -0.027476 0.003352 -0.000013 0.003352 -0.027476 -0.040572 2 C 0.381084 -0.026204 0.002662 0.000181 0.004073 -0.012853 3 C -0.033120 0.378337 -0.023482 0.002353 0.000193 0.341152 4 C 0.000193 0.002353 -0.023482 0.378337 -0.033120 0.341152 5 C 0.004073 0.000181 0.002662 -0.026204 0.381084 -0.012853 6 H -0.004619 -0.000108 0.000009 -0.000108 -0.004619 -0.000020 7 H 0.489743 -0.003317 -0.000074 0.000007 -0.000116 0.003078 8 H -0.003317 0.470160 -0.003006 -0.000087 0.000007 -0.035961 9 H -0.000074 -0.003006 0.352664 -0.003006 -0.000074 0.332717 10 H 0.000007 -0.000087 -0.003006 0.470160 -0.003317 -0.035961 11 H -0.000116 0.000007 -0.000074 -0.003317 0.489743 0.003078 12 N 0.003078 -0.035961 0.332717 -0.035961 0.003078 6.629543 Mulliken charges: 1 1 C -0.008423 2 C -0.099108 3 C 0.177939 4 C 0.177939 5 C -0.099108 6 H 0.191170 7 H 0.190545 8 H 0.214292 9 H 0.362420 10 H 0.214292 11 H 0.190545 12 N -0.512502 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182746 2 C 0.091437 3 C 0.392231 4 C 0.392231 5 C 0.091437 12 N -0.150081 Electronic spatial extent (au): = 443.7117 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8997 Tot= 1.8997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7727 YY= -20.0942 ZZ= -15.9467 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8348 YY= 3.8436 ZZ= 7.9912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.6004 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4811 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7484 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5733 YYYY= -204.1477 ZZZZ= -169.6138 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.0878 XXZZ= -53.7639 YYZZ= -67.3024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127635460932D+02 E-N=-9.918622337853D+02 KE= 2.457121495169D+02 Symmetry A1 KE= 1.599160157371D+02 Symmetry A2 KE= 2.332549355858D+00 Symmetry B1 KE= 5.009977579152D+00 Symmetry B2 KE= 7.845360684477D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.008672326 2 6 0.000000000 -0.006237045 0.003578293 3 6 0.000000000 0.013310604 0.009654087 4 6 0.000000000 -0.013310604 0.009654087 5 6 0.000000000 0.006237045 0.003578293 6 1 0.000000000 0.000000000 0.009493279 7 1 0.000000000 0.007526032 0.008201477 8 1 0.000000000 0.013821652 0.001788111 9 1 0.000000000 0.000000000 -0.055666376 10 1 0.000000000 -0.013821652 0.001788111 11 1 0.000000000 -0.007526032 0.008201477 12 7 0.000000000 0.000000000 0.008401488 ------------------------------------------------------------------- Cartesian Forces: Max 0.055666376 RMS 0.011322422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055666376 RMS 0.011837218 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 --- 0.01755 0.01837 0.01938 0.01976 0.02075 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33718 Eigenvalues --- 0.33718 0.33720 0.33720 0.33725 0.42092 Eigenvalues --- 0.42136 0.46429 0.46429 0.46456 0.46508 RFO step: Lambda=-2.02284558D-02 EMin= 1.75523581D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05321776 RMS(Int)= 0.00102667 Iteration 2 RMS(Cart)= 0.00120328 RMS(Int)= 0.00013325 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013325 ClnCor: largest displacement from symmetrization is 2.41D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63646 0.00068 0.00000 0.00526 0.00505 2.64151 R2 2.63646 0.00068 0.00000 0.00526 0.00505 2.64151 R3 2.07796 -0.00949 0.00000 -0.02656 -0.02656 2.05141 R4 2.63562 -0.01219 0.00000 -0.02512 -0.02511 2.61051 R5 2.07805 -0.01062 0.00000 -0.02971 -0.02971 2.04834 R6 2.07809 -0.01107 0.00000 -0.03099 -0.03099 2.04711 R7 2.63655 -0.03732 0.00000 -0.08088 -0.08066 2.55589 R8 2.63562 -0.01219 0.00000 -0.02512 -0.02511 2.61051 R9 2.07809 -0.01107 0.00000 -0.03099 -0.03099 2.04711 R10 2.63655 -0.03732 0.00000 -0.08088 -0.08066 2.55589 R11 2.07805 -0.01062 0.00000 -0.02971 -0.02971 2.04834 R12 2.07809 -0.05567 0.00000 -0.15575 -0.15575 1.92234 A1 2.09420 -0.00537 0.00000 -0.00658 -0.00700 2.08720 A2 2.09449 0.00269 0.00000 0.00329 0.00350 2.09799 A3 2.09449 0.00269 0.00000 0.00329 0.00350 2.09799 A4 2.09455 -0.00458 0.00000 -0.01119 -0.01140 2.08315 A5 2.09406 0.00576 0.00000 0.02483 0.02494 2.11900 A6 2.09458 -0.00118 0.00000 -0.01364 -0.01354 2.08104 A7 2.09462 0.00903 0.00000 0.05371 0.05360 2.14822 A8 2.09439 -0.00047 0.00000 -0.00985 -0.00964 2.08474 A9 2.09418 -0.00856 0.00000 -0.04385 -0.04396 2.05022 A10 2.09462 0.00903 0.00000 0.05371 0.05360 2.14822 A11 2.09439 -0.00047 0.00000 -0.00985 -0.00964 2.08474 A12 2.09418 -0.00856 0.00000 -0.04385 -0.04396 2.05022 A13 2.09455 -0.00458 0.00000 -0.01119 -0.01140 2.08315 A14 2.09406 0.00576 0.00000 0.02483 0.02494 2.11900 A15 2.09458 -0.00118 0.00000 -0.01364 -0.01354 2.08104 A16 2.09430 0.01548 0.00000 0.04867 0.04908 2.14338 A17 2.09444 -0.00774 0.00000 -0.02434 -0.02454 2.06990 A18 2.09444 -0.00774 0.00000 -0.02434 -0.02454 2.06990 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.055666 0.000015 NO RMS Force 0.011837 0.000010 NO Maximum Displacement 0.263318 0.000060 NO RMS Displacement 0.053347 0.000040 NO Predicted change in Energy=-1.071273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.426246 2 6 0 0.000000 -1.208031 -0.722981 3 6 0 0.000000 -1.187526 0.658289 4 6 0 0.000000 1.187526 0.658289 5 6 0 0.000000 1.208031 -0.722981 6 1 0 0.000000 0.000000 -2.511803 7 1 0 0.000000 -2.161652 -1.238265 8 1 0 0.000000 -2.086301 1.263025 9 1 0 0.000000 0.000000 2.322916 10 1 0 0.000000 2.086301 1.263025 11 1 0 0.000000 2.161652 -1.238265 12 7 0 0.000000 0.000000 1.305657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397827 0.000000 3 C 2.399063 1.381422 0.000000 4 C 2.399063 2.765248 2.375051 0.000000 5 C 1.397827 2.416061 2.765248 1.381422 0.000000 6 H 1.085557 2.158524 3.385219 3.385219 2.158524 7 H 2.169810 1.083933 2.132097 3.848884 3.408853 8 H 3.403650 2.171538 1.083283 3.329211 3.846666 9 H 3.749162 3.276710 2.044798 2.044798 3.276710 10 H 3.403650 3.846666 3.329211 1.083283 2.171538 11 H 2.169810 3.408853 3.848884 2.132097 1.083933 12 N 2.731903 2.361082 1.352517 1.352517 2.361082 6 7 8 9 10 6 H 0.000000 7 H 2.508912 0.000000 8 H 4.313001 2.502424 0.000000 9 H 4.834720 4.165903 2.340090 0.000000 10 H 4.313001 4.929661 4.172602 2.340090 0.000000 11 H 2.508912 4.323304 4.929661 4.165903 2.502424 12 N 3.817460 3.338304 2.086737 1.017260 2.086737 11 12 11 H 0.000000 12 N 3.338304 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.418489 2 6 0 0.000000 1.208031 -0.715224 3 6 0 0.000000 1.187526 0.666046 4 6 0 0.000000 -1.187526 0.666046 5 6 0 0.000000 -1.208031 -0.715224 6 1 0 0.000000 0.000000 -2.504047 7 1 0 0.000000 2.161652 -1.230508 8 1 0 0.000000 2.086301 1.270782 9 1 0 0.000000 0.000000 2.330673 10 1 0 0.000000 -2.086301 1.270782 11 1 0 0.000000 -2.161652 -1.230508 12 7 0 0.000000 0.000000 1.313414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8048602 5.6576860 2.8651641 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.1012176552 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.10D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\aromaticity\pyr\JS_631g_opt_pyr.chk" 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: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(RB3LYP) = -248.667979507 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000583405 2 6 0.000000000 -0.001264036 -0.002795221 3 6 0.000000000 -0.001268848 0.001536426 4 6 0.000000000 0.001268848 0.001536426 5 6 0.000000000 0.001264036 -0.002795221 6 1 0.000000000 0.000000000 0.000308320 7 1 0.000000000 0.000179641 0.000080604 8 1 0.000000000 0.000904204 0.001334747 9 1 0.000000000 0.000000000 -0.000346211 10 1 0.000000000 -0.000904204 0.001334747 11 1 0.000000000 -0.000179641 0.000080604 12 7 0.000000000 0.000000000 -0.000858624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795221 RMS 0.000962225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263290 RMS 0.000769469 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.07D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2455D-01 Trust test= 1.02D+00 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01755 0.01830 0.01951 0.01989 0.02073 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.15731 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.21796 0.22000 0.22035 0.33714 0.33718 Eigenvalues --- 0.33718 0.33720 0.33723 0.34716 0.41817 Eigenvalues --- 0.42118 0.46302 0.46428 0.46456 0.48227 RFO step: Lambda=-1.21723672D-04 EMin= 1.75523581D-02 Quartic linear search produced a step of 0.02078. Iteration 1 RMS(Cart)= 0.00529304 RMS(Int)= 0.00003043 Iteration 2 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 8.05D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64151 0.00102 0.00010 0.00226 0.00236 2.64387 R2 2.64151 0.00102 0.00010 0.00226 0.00236 2.64387 R3 2.05141 -0.00031 -0.00055 -0.00038 -0.00093 2.05048 R4 2.61051 0.00226 -0.00052 0.00546 0.00493 2.61544 R5 2.04834 -0.00020 -0.00062 0.00003 -0.00059 2.04775 R6 2.04711 -0.00001 -0.00064 0.00063 -0.00001 2.04710 R7 2.55589 -0.00028 -0.00168 0.00084 -0.00083 2.55505 R8 2.61051 0.00226 -0.00052 0.00546 0.00493 2.61544 R9 2.04711 -0.00001 -0.00064 0.00063 -0.00001 2.04710 R10 2.55589 -0.00028 -0.00168 0.00084 -0.00083 2.55505 R11 2.04834 -0.00020 -0.00062 0.00003 -0.00059 2.04775 R12 1.92234 -0.00035 -0.00324 0.00220 -0.00103 1.92131 A1 2.08720 0.00109 -0.00015 0.00577 0.00562 2.09282 A2 2.09799 -0.00054 0.00007 -0.00289 -0.00281 2.09518 A3 2.09799 -0.00054 0.00007 -0.00289 -0.00281 2.09518 A4 2.08315 -0.00087 -0.00024 -0.00350 -0.00374 2.07941 A5 2.11900 0.00042 0.00052 0.00115 0.00167 2.12066 A6 2.08104 0.00045 -0.00028 0.00235 0.00207 2.08311 A7 2.14822 0.00188 0.00111 0.01031 0.01142 2.15964 A8 2.08474 -0.00045 -0.00020 -0.00215 -0.00235 2.08240 A9 2.05022 -0.00142 -0.00091 -0.00816 -0.00908 2.04114 A10 2.14822 0.00188 0.00111 0.01031 0.01142 2.15964 A11 2.08474 -0.00045 -0.00020 -0.00215 -0.00235 2.08240 A12 2.05022 -0.00142 -0.00091 -0.00816 -0.00908 2.04114 A13 2.08315 -0.00087 -0.00024 -0.00350 -0.00374 2.07941 A14 2.11900 0.00042 0.00052 0.00115 0.00167 2.12066 A15 2.08104 0.00045 -0.00028 0.00235 0.00207 2.08311 A16 2.14338 0.00156 0.00102 0.00553 0.00656 2.14994 A17 2.06990 -0.00078 -0.00051 -0.00276 -0.00328 2.06662 A18 2.06990 -0.00078 -0.00051 -0.00276 -0.00328 2.06662 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002263 0.000015 NO RMS Force 0.000769 0.000010 NO Maximum Displacement 0.020581 0.000060 NO RMS Displacement 0.005291 0.000040 NO Predicted change in Energy=-6.854629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.426231 2 6 0 0.000000 -1.211085 -0.725735 3 6 0 0.000000 -1.189253 0.658126 4 6 0 0.000000 1.189253 0.658126 5 6 0 0.000000 1.211085 -0.725735 6 1 0 0.000000 0.000000 -2.511296 7 1 0 0.000000 -2.163843 -1.241956 8 1 0 0.000000 -2.080483 1.273916 9 1 0 0.000000 0.000000 2.318100 10 1 0 0.000000 2.080483 1.273916 11 1 0 0.000000 2.163843 -1.241956 12 7 0 0.000000 0.000000 1.301387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399078 0.000000 3 C 2.399764 1.384033 0.000000 4 C 2.399764 2.770684 2.378506 0.000000 5 C 1.399078 2.422169 2.770684 1.384033 0.000000 6 H 1.085065 2.157534 3.385197 3.385197 2.157534 7 H 2.171675 1.083620 2.135448 3.854032 3.414179 8 H 3.408695 2.180471 1.083276 3.327216 3.851366 9 H 3.744330 3.275920 2.042017 2.042017 3.275920 10 H 3.408695 3.851366 3.327216 1.083276 2.180471 11 H 2.171675 3.414179 3.854032 2.135448 1.083620 12 N 2.727618 2.361345 1.352075 1.352075 2.361345 6 7 8 9 10 6 H 0.000000 7 H 2.508673 0.000000 8 H 4.319286 2.517253 0.000000 9 H 4.829395 4.166079 2.327816 0.000000 10 H 4.319286 4.933955 4.160965 2.327816 0.000000 11 H 2.508673 4.327686 4.933955 4.166079 2.517253 12 N 3.812683 3.339283 2.080664 1.016712 2.080664 11 12 11 H 0.000000 12 N 3.339283 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.417202 2 6 0 0.000000 1.211085 -0.716706 3 6 0 0.000000 1.189253 0.667155 4 6 0 0.000000 -1.189253 0.667155 5 6 0 0.000000 -1.211085 -0.716706 6 1 0 0.000000 0.000000 -2.502267 7 1 0 0.000000 2.163843 -1.232927 8 1 0 0.000000 2.080483 1.282945 9 1 0 0.000000 0.000000 2.327129 10 1 0 0.000000 -2.080483 1.282945 11 1 0 0.000000 -2.163843 -1.232927 12 7 0 0.000000 0.000000 1.310417 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7885004 5.6588569 2.8614723 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9779442397 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.13D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\aromaticity\pyr\JS_631g_opt_pyr.chk" 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: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(RB3LYP) = -248.668056266 A.U. after 11 cycles NFock= 11 Conv=0.64D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000913989 2 6 0.000000000 0.000117350 -0.000163225 3 6 0.000000000 -0.000634892 -0.000343062 4 6 0.000000000 0.000634892 -0.000343062 5 6 0.000000000 -0.000117350 -0.000163225 6 1 0.000000000 0.000000000 -0.000088366 7 1 0.000000000 0.000082018 -0.000048798 8 1 0.000000000 0.000189081 0.000238417 9 1 0.000000000 0.000000000 0.000141624 10 1 0.000000000 -0.000189081 0.000238417 11 1 0.000000000 -0.000082018 -0.000048798 12 7 0.000000000 0.000000000 -0.000333911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913989 RMS 0.000252791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497769 RMS 0.000168961 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.68D-05 DEPred=-6.85D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6759D-02 Trust test= 1.12D+00 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01755 0.01829 0.01954 0.01992 0.02072 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.13195 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16164 Eigenvalues --- 0.20231 0.22000 0.22037 0.33702 0.33718 Eigenvalues --- 0.33719 0.33720 0.33760 0.35064 0.42145 Eigenvalues --- 0.43680 0.46428 0.46455 0.46833 0.50590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.61212125D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17630 -0.17630 Iteration 1 RMS(Cart)= 0.00140228 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.74D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64387 -0.00025 0.00042 -0.00100 -0.00058 2.64329 R2 2.64387 -0.00025 0.00042 -0.00100 -0.00058 2.64329 R3 2.05048 0.00009 -0.00016 0.00043 0.00026 2.05074 R4 2.61544 -0.00020 0.00087 -0.00119 -0.00032 2.61512 R5 2.04775 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R6 2.04710 -0.00002 0.00000 -0.00008 -0.00008 2.04702 R7 2.55505 0.00021 -0.00015 0.00067 0.00052 2.55557 R8 2.61544 -0.00020 0.00087 -0.00119 -0.00032 2.61512 R9 2.04710 -0.00002 0.00000 -0.00008 -0.00008 2.04702 R10 2.55505 0.00021 -0.00015 0.00067 0.00052 2.55557 R11 2.04775 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R12 1.92131 0.00014 -0.00018 0.00059 0.00040 1.92171 A1 2.09282 0.00050 0.00099 0.00163 0.00262 2.09544 A2 2.09518 -0.00025 -0.00050 -0.00082 -0.00131 2.09387 A3 2.09518 -0.00025 -0.00050 -0.00082 -0.00131 2.09387 A4 2.07941 -0.00015 -0.00066 -0.00042 -0.00108 2.07833 A5 2.12066 -0.00001 0.00029 -0.00039 -0.00009 2.12057 A6 2.08311 0.00016 0.00037 0.00081 0.00118 2.08429 A7 2.15964 0.00044 0.00201 0.00135 0.00336 2.16301 A8 2.08240 -0.00026 -0.00041 -0.00095 -0.00136 2.08104 A9 2.04114 -0.00018 -0.00160 -0.00040 -0.00200 2.03914 A10 2.15964 0.00044 0.00201 0.00135 0.00336 2.16301 A11 2.08240 -0.00026 -0.00041 -0.00095 -0.00136 2.08104 A12 2.04114 -0.00018 -0.00160 -0.00040 -0.00200 2.03914 A13 2.07941 -0.00015 -0.00066 -0.00042 -0.00108 2.07833 A14 2.12066 -0.00001 0.00029 -0.00039 -0.00009 2.12057 A15 2.08311 0.00016 0.00037 0.00081 0.00118 2.08429 A16 2.14994 0.00032 0.00116 0.00111 0.00226 2.15220 A17 2.06662 -0.00016 -0.00058 -0.00055 -0.00113 2.06549 A18 2.06662 -0.00016 -0.00058 -0.00055 -0.00113 2.06549 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000498 0.000015 NO RMS Force 0.000169 0.000010 NO Maximum Displacement 0.004425 0.000060 NO RMS Displacement 0.001402 0.000040 NO Predicted change in Energy=-4.448372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.424747 2 6 0 0.000000 -1.211734 -0.725994 3 6 0 0.000000 -1.190223 0.657703 4 6 0 0.000000 1.190223 0.657703 5 6 0 0.000000 1.211734 -0.725994 6 1 0 0.000000 0.000000 -2.509950 7 1 0 0.000000 -2.163672 -1.243501 8 1 0 0.000000 -2.079485 1.276258 9 1 0 0.000000 0.000000 2.316677 10 1 0 0.000000 2.079485 1.276258 11 1 0 0.000000 2.163672 -1.243501 12 7 0 0.000000 0.000000 1.299751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398770 0.000000 3 C 2.398589 1.383864 0.000000 4 C 2.398589 2.772005 2.380445 0.000000 5 C 1.398770 2.423469 2.772005 1.383864 0.000000 6 H 1.085203 2.156572 3.383882 3.383882 2.156572 7 H 2.171250 1.083512 2.135926 3.855280 3.414847 8 H 3.408766 2.182201 1.083234 3.327701 3.852419 9 H 3.741424 3.275079 2.041770 2.041770 3.275079 10 H 3.408766 3.852419 3.327701 1.083234 2.182201 11 H 2.171250 3.414847 3.855280 2.135926 1.083512 12 N 2.724498 2.360496 1.352351 1.352351 2.360496 6 7 8 9 10 6 H 0.000000 7 H 2.507064 0.000000 8 H 4.319679 2.521164 0.000000 9 H 4.826627 4.166094 2.325237 0.000000 10 H 4.319679 4.934933 4.158969 2.325237 0.000000 11 H 2.507064 4.327344 4.934933 4.166094 2.521164 12 N 3.809701 3.339102 2.079617 1.016926 2.079617 11 12 11 H 0.000000 12 N 3.339102 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415504 2 6 0 0.000000 1.211734 -0.716750 3 6 0 0.000000 1.190223 0.666947 4 6 0 0.000000 -1.190223 0.666947 5 6 0 0.000000 -1.211734 -0.716750 6 1 0 0.000000 0.000000 -2.500707 7 1 0 0.000000 2.163672 -1.234257 8 1 0 0.000000 2.079485 1.285501 9 1 0 0.000000 0.000000 2.325920 10 1 0 0.000000 -2.079485 1.285501 11 1 0 0.000000 -2.163672 -1.234257 12 7 0 0.000000 0.000000 1.308994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829822 5.6657534 2.8618838 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9892207523 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\aromaticity\pyr\JS_631g_opt_pyr.chk" 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: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060843 A.U. after 9 cycles NFock= 9 Conv=0.35D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000027068 2 6 0.000000000 0.000022848 0.000056442 3 6 0.000000000 -0.000020256 -0.000077276 4 6 0.000000000 0.000020256 -0.000077276 5 6 0.000000000 -0.000022848 0.000056442 6 1 0.000000000 0.000000000 -0.000027293 7 1 0.000000000 0.000013663 -0.000054732 8 1 0.000000000 0.000011038 0.000018593 9 1 0.000000000 0.000000000 -0.000040135 10 1 0.000000000 -0.000011038 0.000018593 11 1 0.000000000 -0.000013663 -0.000054732 12 7 0.000000000 0.000000000 0.000154306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154306 RMS 0.000038865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061859 RMS 0.000022979 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.58D-06 DEPred=-4.45D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 8.4853D-01 2.3076D-02 Trust test= 1.03D+00 RLast= 7.69D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01755 0.01829 0.01955 0.01993 0.02072 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.12071 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16439 Eigenvalues --- 0.21214 0.22000 0.22136 0.33714 0.33718 Eigenvalues --- 0.33720 0.33750 0.33792 0.34761 0.42155 Eigenvalues --- 0.42449 0.46428 0.46455 0.46558 0.51699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.08665705D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03636 -0.03916 0.00280 Iteration 1 RMS(Cart)= 0.00017490 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.37D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64329 -0.00004 -0.00003 -0.00008 -0.00010 2.64319 R2 2.64329 -0.00004 -0.00003 -0.00008 -0.00010 2.64319 R3 2.05074 0.00003 0.00001 0.00007 0.00008 2.05082 R4 2.61512 0.00000 -0.00003 0.00003 0.00000 2.61513 R5 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R6 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R7 2.55557 0.00004 0.00002 0.00009 0.00011 2.55569 R8 2.61512 0.00000 -0.00003 0.00003 0.00000 2.61513 R9 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R10 2.55557 0.00004 0.00002 0.00009 0.00011 2.55569 R11 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R12 1.92171 -0.00004 0.00002 -0.00014 -0.00013 1.92159 A1 2.09544 0.00001 0.00008 -0.00004 0.00004 2.09548 A2 2.09387 0.00000 -0.00004 0.00002 -0.00002 2.09385 A3 2.09387 0.00000 -0.00004 0.00002 -0.00002 2.09385 A4 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A5 2.12057 -0.00006 -0.00001 -0.00037 -0.00037 2.12020 A6 2.08429 0.00005 0.00004 0.00033 0.00036 2.08465 A7 2.16301 0.00002 0.00009 0.00010 0.00019 2.16319 A8 2.08104 0.00001 -0.00004 0.00008 0.00003 2.08107 A9 2.03914 -0.00003 -0.00005 -0.00018 -0.00022 2.03892 A10 2.16301 0.00002 0.00009 0.00010 0.00019 2.16319 A11 2.08104 0.00001 -0.00004 0.00008 0.00003 2.08107 A12 2.03914 -0.00003 -0.00005 -0.00018 -0.00022 2.03892 A13 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A14 2.12057 -0.00006 -0.00001 -0.00037 -0.00037 2.12020 A15 2.08429 0.00005 0.00004 0.00033 0.00036 2.08465 A16 2.15220 -0.00005 0.00006 -0.00019 -0.00013 2.15207 A17 2.06549 0.00002 -0.00003 0.00010 0.00007 2.06556 A18 2.06549 0.00002 -0.00003 0.00010 0.00007 2.06556 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000687 0.000060 NO RMS Displacement 0.000175 0.000040 NO Predicted change in Energy=-6.876841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.424672 2 6 0 0.000000 -1.211701 -0.725971 3 6 0 0.000000 -1.190233 0.657728 4 6 0 0.000000 1.190233 0.657728 5 6 0 0.000000 1.211701 -0.725971 6 1 0 0.000000 0.000000 -2.509920 7 1 0 0.000000 -2.163452 -1.243864 8 1 0 0.000000 -2.079399 1.276423 9 1 0 0.000000 0.000000 2.316741 10 1 0 0.000000 2.079399 1.276423 11 1 0 0.000000 2.163452 -1.243864 12 7 0 0.000000 0.000000 1.299882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398715 0.000000 3 C 2.398551 1.383866 0.000000 4 C 2.398551 2.771987 2.380465 0.000000 5 C 1.398715 2.423403 2.771987 1.383866 0.000000 6 H 1.085248 2.156547 3.383881 3.383881 2.156547 7 H 2.170994 1.083533 2.136167 3.855289 3.414656 8 H 3.408785 2.182311 1.083236 3.327653 3.852392 9 H 3.741414 3.275106 2.041808 2.041808 3.275106 10 H 3.408785 3.852392 3.327653 1.083236 2.182311 11 H 2.170994 3.414656 3.855289 2.136167 1.083533 12 N 2.724554 2.360572 1.352411 1.352411 2.360572 6 7 8 9 10 6 H 0.000000 7 H 2.506676 0.000000 8 H 4.319756 2.521688 0.000000 9 H 4.826662 4.166346 2.325116 0.000000 10 H 4.319756 4.934940 4.158798 2.325116 0.000000 11 H 2.506676 4.326904 4.934940 4.166346 2.521688 12 N 3.809802 3.339336 2.079531 1.016860 2.079531 11 12 11 H 0.000000 12 N 3.339336 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415467 2 6 0 0.000000 1.211701 -0.716765 3 6 0 0.000000 1.190233 0.666934 4 6 0 0.000000 -1.190233 0.666934 5 6 0 0.000000 -1.211701 -0.716765 6 1 0 0.000000 0.000000 -2.500715 7 1 0 0.000000 2.163452 -1.234659 8 1 0 0.000000 2.079399 1.285628 9 1 0 0.000000 0.000000 2.325947 10 1 0 0.000000 -2.079399 1.285628 11 1 0 0.000000 -2.163452 -1.234659 12 7 0 0.000000 0.000000 1.309087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832454 5.6654299 2.8618657 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9884474339 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\aromaticity\pyr\JS_631g_opt_pyr.chk" 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: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060914 A.U. after 7 cycles NFock= 7 Conv=0.77D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000022241 2 6 0.000000000 -0.000015876 0.000040724 3 6 0.000000000 -0.000000259 -0.000022466 4 6 0.000000000 0.000000259 -0.000022466 5 6 0.000000000 0.000015876 0.000040724 6 1 0.000000000 0.000000000 0.000003624 7 1 0.000000000 0.000003352 -0.000006181 8 1 0.000000000 -0.000003655 -0.000001948 9 1 0.000000000 0.000000000 0.000012482 10 1 0.000000000 0.000003655 -0.000001948 11 1 0.000000000 -0.000003352 -0.000006181 12 7 0.000000000 0.000000000 -0.000014121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040724 RMS 0.000012722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025178 RMS 0.000006271 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.09D-08 DEPred=-6.88D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.05D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01755 0.01829 0.01955 0.01993 0.02072 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.11650 Eigenvalues --- 0.15087 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21159 0.22000 0.22266 0.33716 0.33718 Eigenvalues --- 0.33720 0.33748 0.33880 0.35741 0.42155 Eigenvalues --- 0.43207 0.46428 0.46455 0.48380 0.52295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01649 -0.00435 -0.01701 0.00487 Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.27D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64321 R2 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64321 R3 2.05082 0.00000 0.00001 -0.00002 -0.00001 2.05081 R4 2.61513 -0.00003 -0.00003 -0.00002 -0.00005 2.61507 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R7 2.55569 0.00001 0.00001 0.00000 0.00002 2.55570 R8 2.61513 -0.00003 -0.00003 -0.00002 -0.00005 2.61507 R9 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R10 2.55569 0.00001 0.00001 0.00000 0.00002 2.55570 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92159 0.00001 0.00001 0.00002 0.00003 1.92162 A1 2.09548 0.00000 0.00001 -0.00001 0.00000 2.09547 A2 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A3 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A4 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A5 2.12020 -0.00001 -0.00002 -0.00004 -0.00006 2.12014 A6 2.08465 0.00001 0.00001 0.00005 0.00006 2.08471 A7 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A8 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A9 2.03892 0.00000 0.00002 0.00000 0.00002 2.03894 A10 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03892 0.00000 0.00002 0.00000 0.00002 2.03894 A13 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A14 2.12020 -0.00001 -0.00002 -0.00004 -0.00006 2.12014 A15 2.08465 0.00001 0.00001 0.00005 0.00006 2.08471 A16 2.15207 0.00000 -0.00001 0.00001 0.00001 2.15208 A17 2.06556 0.00000 0.00000 -0.00001 0.00000 2.06555 A18 2.06556 0.00000 0.00000 -0.00001 0.00000 2.06555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-2.966698D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.424658 2 6 0 0.000000 -1.211712 -0.725946 3 6 0 0.000000 -1.190242 0.657725 4 6 0 0.000000 1.190242 0.657725 5 6 0 0.000000 1.211712 -0.725946 6 1 0 0.000000 0.000000 -2.509901 7 1 0 0.000000 -2.163433 -1.243895 8 1 0 0.000000 -2.079419 1.276411 9 1 0 0.000000 0.000000 2.316753 10 1 0 0.000000 2.079419 1.276411 11 1 0 0.000000 2.163433 -1.243895 12 7 0 0.000000 0.000000 1.299878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398729 0.000000 3 C 2.398540 1.383838 0.000000 4 C 2.398540 2.771990 2.380485 0.000000 5 C 1.398729 2.423423 2.771990 1.383838 0.000000 6 H 1.085243 2.156557 3.383863 3.383863 2.156557 7 H 2.170972 1.083533 2.136179 3.855295 3.414656 8 H 3.408776 2.182281 1.083239 3.327680 3.852398 9 H 3.741411 3.275098 2.041825 2.041825 3.275098 10 H 3.408776 3.852398 3.327680 1.083239 2.182281 11 H 2.170972 3.414656 3.855295 2.136179 1.083533 12 N 2.724535 2.360553 1.352419 1.352419 2.360553 6 7 8 9 10 6 H 0.000000 7 H 2.506634 0.000000 8 H 4.319738 2.521705 0.000000 9 H 4.826654 4.166372 2.325144 0.000000 10 H 4.319738 4.934950 4.158837 2.325144 0.000000 11 H 2.506634 4.326867 4.934950 4.166372 2.521705 12 N 3.809779 3.339345 2.079551 1.016876 2.079551 11 12 11 H 0.000000 12 N 3.339345 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415458 2 6 0 0.000000 1.211712 -0.716747 3 6 0 0.000000 1.190242 0.666924 4 6 0 0.000000 -1.190242 0.666924 5 6 0 0.000000 -1.211712 -0.716747 6 1 0 0.000000 0.000000 -2.500702 7 1 0 0.000000 2.163433 -1.234695 8 1 0 0.000000 2.079419 1.285610 9 1 0 0.000000 0.000000 2.325953 10 1 0 0.000000 -2.079419 1.285610 11 1 0 0.000000 -2.163433 -1.234695 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831689 5.6655278 2.8618720 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885714165 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jjs312\Desktop\Y3 Inorg comput\aromaticity\pyr\JS_631g_opt_pyr.chk" 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: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 7 cycles NFock= 7 Conv=0.48D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000005408 2 6 0.000000000 -0.000003992 0.000004545 3 6 0.000000000 0.000002677 0.000000145 4 6 0.000000000 -0.000002677 0.000000145 5 6 0.000000000 0.000003992 0.000004545 6 1 0.000000000 0.000000000 0.000000903 7 1 0.000000000 0.000000925 -0.000000713 8 1 0.000000000 -0.000000287 -0.000000541 9 1 0.000000000 0.000000000 -0.000001341 10 1 0.000000000 0.000000287 -0.000000541 11 1 0.000000000 -0.000000925 -0.000000713 12 7 0.000000000 0.000000000 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005408 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002811 RMS 0.000000867 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.20D-09 DEPred=-2.97D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.53D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01755 0.01829 0.01955 0.01993 0.02072 Eigenvalues --- 0.02153 0.02154 0.02156 0.02156 0.11517 Eigenvalues --- 0.13962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21148 0.22000 0.22306 0.33716 0.33718 Eigenvalues --- 0.33720 0.33739 0.33928 0.36087 0.42155 Eigenvalues --- 0.43723 0.46428 0.46455 0.47994 0.52330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15099 -0.15020 -0.00419 0.00417 -0.00077 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64321 0.00000 0.00001 0.00000 0.00001 2.64322 R2 2.64321 0.00000 0.00001 0.00000 0.00001 2.64322 R3 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R4 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R7 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R9 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R10 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92162 0.00000 0.00000 -0.00001 0.00000 1.92161 A1 2.09547 0.00000 -0.00001 0.00000 0.00000 2.09547 A2 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A3 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A6 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A7 2.16318 0.00000 0.00000 0.00000 -0.00001 2.16317 A8 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A9 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A10 2.16318 0.00000 0.00000 0.00000 -0.00001 2.16317 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A13 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A14 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A15 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-7.201717D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3987 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3838 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3524 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3524 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0835 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0618 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9691 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9691 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0802 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4749 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.445 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.9411 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2364 -DE/DX = 0.0 ! ! A9 A(8,3,12) 116.8225 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.9411 -DE/DX = 0.0 ! ! A11 A(5,4,12) 119.2364 -DE/DX = 0.0 ! ! A12 A(10,4,12) 116.8225 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0802 -DE/DX = 0.0 ! ! A14 A(1,5,11) 121.4749 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.445 -DE/DX = 0.0 ! ! A16 A(3,12,4) 123.305 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.3475 -DE/DX = 0.0 ! ! A18 A(4,12,9) 118.3475 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 180.0 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 180.0 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.424658 2 6 0 0.000000 -1.211712 -0.725946 3 6 0 0.000000 -1.190242 0.657725 4 6 0 0.000000 1.190242 0.657725 5 6 0 0.000000 1.211712 -0.725946 6 1 0 0.000000 0.000000 -2.509901 7 1 0 0.000000 -2.163433 -1.243895 8 1 0 0.000000 -2.079419 1.276411 9 1 0 0.000000 0.000000 2.316753 10 1 0 0.000000 2.079419 1.276411 11 1 0 0.000000 2.163433 -1.243895 12 7 0 0.000000 0.000000 1.299878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398729 0.000000 3 C 2.398540 1.383838 0.000000 4 C 2.398540 2.771990 2.380485 0.000000 5 C 1.398729 2.423423 2.771990 1.383838 0.000000 6 H 1.085243 2.156557 3.383863 3.383863 2.156557 7 H 2.170972 1.083533 2.136179 3.855295 3.414656 8 H 3.408776 2.182281 1.083239 3.327680 3.852398 9 H 3.741411 3.275098 2.041825 2.041825 3.275098 10 H 3.408776 3.852398 3.327680 1.083239 2.182281 11 H 2.170972 3.414656 3.855295 2.136179 1.083533 12 N 2.724535 2.360553 1.352419 1.352419 2.360553 6 7 8 9 10 6 H 0.000000 7 H 2.506634 0.000000 8 H 4.319738 2.521705 0.000000 9 H 4.826654 4.166372 2.325144 0.000000 10 H 4.319738 4.934950 4.158837 2.325144 0.000000 11 H 2.506634 4.326867 4.934950 4.166372 2.521705 12 N 3.809779 3.339345 2.079551 1.016876 2.079551 11 12 11 H 0.000000 12 N 3.339345 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415458 2 6 0 0.000000 1.211712 -0.716747 3 6 0 0.000000 1.190242 0.666924 4 6 0 0.000000 -1.190242 0.666924 5 6 0 0.000000 -1.211712 -0.716747 6 1 0 0.000000 0.000000 -2.500702 7 1 0 0.000000 2.163433 -1.234695 8 1 0 0.000000 2.079419 1.285610 9 1 0 0.000000 0.000000 2.325953 10 1 0 0.000000 -2.079419 1.285610 11 1 0 0.000000 -2.163433 -1.234695 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831689 5.6655278 2.8618720 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757777 0.514060 -0.034422 -0.034422 0.514060 0.381148 2 C 0.514060 4.781444 0.544371 -0.035865 -0.018861 -0.034069 3 C -0.034422 0.544371 4.712183 -0.053536 -0.035865 0.004486 4 C -0.034422 -0.035865 -0.053536 4.712183 0.544371 0.004486 5 C 0.514060 -0.018861 -0.035865 0.544371 4.781444 -0.034069 6 H 0.381148 -0.034069 0.004486 0.004486 -0.034069 0.496743 7 H -0.026777 0.384663 -0.034452 0.000292 0.003884 -0.004567 8 H 0.003233 -0.024917 0.382042 0.003086 0.000146 -0.000107 9 H -0.000051 0.003909 -0.027770 -0.027770 0.003909 0.000013 10 H 0.003233 0.000146 0.003086 0.382042 -0.024917 -0.000107 11 H -0.026777 0.003884 0.000292 -0.034452 0.384663 -0.004567 12 N -0.042681 -0.013199 0.360817 0.360817 -0.013199 -0.000012 7 8 9 10 11 12 1 C -0.026777 0.003233 -0.000051 0.003233 -0.026777 -0.042681 2 C 0.384663 -0.024917 0.003909 0.000146 0.003884 -0.013199 3 C -0.034452 0.382042 -0.027770 0.003086 0.000292 0.360817 4 C 0.000292 0.003086 -0.027770 0.382042 -0.034452 0.360817 5 C 0.003884 0.000146 0.003909 -0.024917 0.384663 -0.013199 6 H -0.004567 -0.000107 0.000013 -0.000107 -0.004567 -0.000012 7 H 0.487327 -0.003077 -0.000105 0.000009 -0.000109 0.003384 8 H -0.003077 0.473724 -0.004808 -0.000135 0.000009 -0.040621 9 H -0.000105 -0.004808 0.358365 -0.004808 -0.000105 0.357177 10 H 0.000009 -0.000135 -0.004808 0.473724 -0.003077 -0.040621 11 H -0.000109 0.000009 -0.000105 -0.003077 0.487327 0.003384 12 N 0.003384 -0.040621 0.357177 -0.040621 0.003384 6.537353 Mulliken charges: 1 1 C -0.008381 2 C -0.105564 3 C 0.178768 4 C 0.178768 5 C -0.105564 6 H 0.190622 7 H 0.189528 8 H 0.211425 9 H 0.342044 10 H 0.211425 11 H 0.189528 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182241 2 C 0.083963 3 C 0.390193 4 C 0.390193 5 C 0.083963 12 N -0.130554 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8723 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4044 YY= -20.5270 ZZ= -16.7606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7037 ZZ= 7.4701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2121 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7580 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0052 YYYY= -204.4164 ZZZZ= -173.6014 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7600 XXZZ= -51.4860 YYZZ= -64.6868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885714165D+02 E-N=-9.985004074533D+02 KE= 2.461911098600D+02 Symmetry A1 KE= 1.602107781673D+02 Symmetry A2 KE= 2.340122442169D+00 Symmetry B1 KE= 5.025467349647D+00 Symmetry B2 KE= 7.861474190095D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|JJS31 2|09-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||Pyridinium optimization||1,1|C,0.,0.,- 1.4246576828|C,0.,-1.2117117443,-0.7259463336|C,0.,-1.1902423215,0.657 7251476|C,0.,1.1902423215,0.6577251476|C,0.,1.2117117443,-0.7259463336 |H,0.,0.,-2.5099008779|H,0.,-2.1634334792,-1.2438946854|H,0.,-2.079418 6782,1.2764105149|H,0.,0.,2.3167532993|H,0.,2.0794186782,1.2764105149| H,0.,2.1634334792,-1.2438946854|N,0.,0.,1.2998777344||Version=EM64W-G0 9RevD.01|State=1-A1|HF=-248.6680609|RMSD=4.765e-010|RMSF=1.856e-006|Di pole=0.,0.,0.7366305|Quadrupole=-8.3074201,2.7535746,5.5538455,0.,0.,0 .|PG=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 18:01:35 2015.