Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4084. 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 15-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_pyridine_ optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=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=15,26=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=2,38=5/2; 7//1,2,3,16; 1/14=-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; --------------------- pyridine optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0.09836 -1.68852 0. C 1.49352 -1.68852 0. C 2.19106 -0.48077 0. C 0.09858 0.72766 -0.00168 C -0.59902 -0.48055 -0.00068 H -0.4514 -2.64084 0.00045 H 2.04303 -2.64104 0.00132 H 3.29074 -0.48069 0.00063 H 2.0436 1.67988 -0.00126 H -0.45154 1.67994 -0.00263 H -1.69863 -0.48037 -0.00086 N 1.4934 0.72774 -0.0012 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) 1.3948 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) 1.3954 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(4,12) 1.3948 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 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) 119.9942 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A11 A(5,4,12) 120.0047 estimate D2E/DX2 ! ! A12 A(10,4,12) 120.0113 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.994 estimate D2E/DX2 ! ! A17 A(3,12,9) 119.9811 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0249 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0568 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D12 D(7,2,3,12) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,12,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,12,4) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0151 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 179.975 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D19 D(12,4,5,1) -0.0376 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 179.9881 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0131 estimate D2E/DX2 ! ! D22 D(5,4,12,9) -179.9563 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9995 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0311 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 0.098361 -1.688525 0.000000 2 6 0 1.493521 -1.688525 0.000000 3 6 0 2.191059 -0.480774 0.000000 4 6 0 0.098580 0.727657 -0.001678 5 6 0 -0.599021 -0.480549 -0.000682 6 1 0 -0.451398 -2.640842 0.000450 7 1 0 2.043029 -2.641038 0.001315 8 1 0 3.290739 -0.480694 0.000634 9 1 0 2.043605 1.679878 -0.001258 10 1 0 -0.451542 1.679938 -0.002631 11 1 0 -1.698625 -0.480366 -0.000862 12 7 0 1.493405 0.727735 -0.001199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.416183 2.789946 2.416356 0.000000 5 C 1.394829 2.416183 2.790080 1.395138 0.000000 6 H 1.099610 2.165553 3.412986 3.413102 2.165331 7 H 2.165414 1.099655 2.165330 3.889601 3.412938 8 H 3.413229 2.165375 1.099680 3.413209 3.889760 9 H 3.889745 3.413024 2.165678 2.165606 3.413344 10 H 3.413055 3.889707 3.413506 1.099761 2.165516 11 H 2.165365 3.413128 3.889684 2.165471 1.099604 12 N 2.790065 2.416260 1.395427 1.394825 2.416236 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 N 3.889675 3.413316 2.165806 1.099680 2.165528 11 12 11 H 0.000000 12 N 3.412999 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 1.427434 -0.000006 0.000005 2 6 0 0.729739 1.208172 -0.000364 3 6 0 -0.664973 1.208249 0.000197 4 6 0 -0.665035 -1.208107 -0.000182 5 6 0 0.730103 -1.208011 0.000253 6 1 0 2.527045 0.000153 0.000012 7 1 0 1.279795 2.160369 0.000218 8 1 0 -1.214973 2.160507 0.000541 9 1 0 -2.462311 0.000052 0.000312 10 1 0 -1.214583 -2.160720 -0.000401 11 1 0 1.279837 -2.160335 0.000363 12 7 0 -1.362631 -0.000259 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6862656 5.4533358 2.7836828 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 212.7645161591 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 8.29D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.836545718 A.U. after 18 cycles NFock= 18 Conv=0.52D-08 -V/T= 2.0109 = 0.0000 = 0.0000 = 0.5000 = 0.7739 S= 0.5119 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7739, after 0.7504 ********************************************************************** 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 -- -14.37610 -10.21255 -10.21253 -10.17822 -10.17820 Alpha occ. eigenvalues -- -10.15701 -0.94165 -0.78401 -0.74574 -0.62628 Alpha occ. eigenvalues -- -0.61167 -0.54135 -0.46729 -0.46367 -0.43836 Alpha occ. eigenvalues -- -0.41672 -0.39752 -0.34729 -0.34150 -0.28552 Alpha occ. eigenvalues -- -0.25517 -0.09579 Alpha virt. eigenvalues -- 0.00507 0.04909 0.11673 0.13765 0.14153 Alpha virt. eigenvalues -- 0.14596 0.17795 0.19544 0.25879 0.29233 Alpha virt. eigenvalues -- 0.30627 0.31876 0.44540 0.46667 0.52512 Alpha virt. eigenvalues -- 0.53046 0.56401 0.57281 0.59827 0.61055 Alpha virt. eigenvalues -- 0.61271 0.62137 0.62917 0.66184 0.66999 Alpha virt. eigenvalues -- 0.70260 0.77538 0.79947 0.80913 0.82579 Alpha virt. eigenvalues -- 0.83644 0.83882 0.91616 0.92428 0.97634 Alpha virt. eigenvalues -- 0.99765 1.08116 1.10836 1.16179 1.17049 Alpha virt. eigenvalues -- 1.25136 1.26004 1.29582 1.39958 1.40464 Alpha virt. eigenvalues -- 1.43019 1.43193 1.43445 1.48559 1.71673 Alpha virt. eigenvalues -- 1.74307 1.77681 1.88311 1.89232 1.93055 Alpha virt. eigenvalues -- 1.95537 1.97749 1.98850 1.99252 2.03068 Alpha virt. eigenvalues -- 2.07851 2.08406 2.28824 2.29921 2.31776 Alpha virt. eigenvalues -- 2.33155 2.34722 2.38900 2.40250 2.40306 Alpha virt. eigenvalues -- 2.44864 2.45711 2.46746 2.48697 2.48929 Alpha virt. eigenvalues -- 2.57626 2.58655 2.60643 2.65643 2.75070 Alpha virt. eigenvalues -- 2.79606 2.79786 2.99754 3.02356 3.08239 Alpha virt. eigenvalues -- 3.15190 3.21842 3.22487 3.33624 3.46044 Alpha virt. eigenvalues -- 3.48134 3.92003 4.10388 4.17344 4.19584 Alpha virt. eigenvalues -- 4.35239 4.44035 4.76450 Beta occ. eigenvalues -- -14.36954 -10.20838 -10.20835 -10.18000 -10.17998 Beta occ. eigenvalues -- -10.15057 -0.92957 -0.77653 -0.73849 -0.61215 Beta occ. eigenvalues -- -0.61017 -0.53818 -0.46151 -0.45904 -0.43655 Beta occ. eigenvalues -- -0.41497 -0.36929 -0.34546 -0.33836 -0.25748 Beta occ. eigenvalues -- -0.23561 Beta virt. eigenvalues -- -0.00344 0.01345 0.05231 0.11909 0.14275 Beta virt. eigenvalues -- 0.15110 0.16465 0.18059 0.19900 0.26390 Beta virt. eigenvalues -- 0.29831 0.30781 0.32174 0.44692 0.47289 Beta virt. eigenvalues -- 0.52954 0.54361 0.56831 0.57636 0.60878 Beta virt. eigenvalues -- 0.61336 0.62293 0.63114 0.63745 0.66664 Beta virt. eigenvalues -- 0.67338 0.71761 0.77831 0.81061 0.82138 Beta virt. eigenvalues -- 0.82655 0.83960 0.84035 0.91863 0.92908 Beta virt. eigenvalues -- 0.98311 0.99946 1.08334 1.11281 1.16336 Beta virt. eigenvalues -- 1.17533 1.25747 1.27267 1.30691 1.41075 Beta virt. eigenvalues -- 1.41387 1.43546 1.44063 1.44381 1.48981 Beta virt. eigenvalues -- 1.72060 1.75923 1.77837 1.88721 1.89449 Beta virt. eigenvalues -- 1.93706 1.96202 1.98556 1.99479 1.99822 Beta virt. eigenvalues -- 2.03712 2.08719 2.09652 2.30632 2.30686 Beta virt. eigenvalues -- 2.31773 2.33485 2.35073 2.38834 2.40657 Beta virt. eigenvalues -- 2.40749 2.45091 2.45619 2.47711 2.49185 Beta virt. eigenvalues -- 2.49809 2.58687 2.58923 2.60801 2.67121 Beta virt. eigenvalues -- 2.75831 2.79978 2.80349 3.00015 3.02439 Beta virt. eigenvalues -- 3.08697 3.15468 3.21880 3.22542 3.33781 Beta virt. eigenvalues -- 3.46354 3.48201 3.92286 4.11173 4.17727 Beta virt. eigenvalues -- 4.20482 4.36432 4.44365 4.77025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948896 0.495412 -0.053684 -0.053704 0.495661 0.367569 2 C 0.495412 4.767456 0.599370 -0.032927 -0.015238 -0.043575 3 C -0.053684 0.599370 4.858577 -0.025460 -0.032935 0.005846 4 C -0.053704 -0.032927 -0.025460 4.858739 0.599087 0.005846 5 C 0.495661 -0.015238 -0.032935 0.599087 4.767552 -0.043578 6 H 0.367569 -0.043575 0.005846 0.005846 -0.043578 0.657553 7 H -0.036014 0.370558 -0.043257 0.000415 0.005134 -0.007022 8 H 0.004010 -0.032054 0.372498 0.002802 0.000552 -0.000186 9 H 0.000253 0.003242 -0.029523 -0.029524 0.003244 0.000015 10 H 0.004011 0.000552 0.002803 0.372495 -0.032065 -0.000186 11 H -0.036022 0.005134 0.000416 -0.043240 0.370564 -0.007021 12 N -0.029537 -0.018388 0.260485 0.260529 -0.018400 0.000099 7 8 9 10 11 12 1 C -0.036014 0.004010 0.000253 0.004011 -0.036022 -0.029537 2 C 0.370558 -0.032054 0.003242 0.000552 0.005134 -0.018388 3 C -0.043257 0.372498 -0.029523 0.002803 0.000416 0.260485 4 C 0.000415 0.002802 -0.029524 0.372495 -0.043240 0.260529 5 C 0.005134 0.000552 0.003244 -0.032065 0.370564 -0.018400 6 H -0.007022 -0.000186 0.000015 -0.000186 -0.007021 0.000099 7 H 0.628618 -0.004898 -0.000125 0.000012 -0.000192 0.003814 8 H -0.004898 0.609329 -0.004466 -0.000153 0.000012 -0.045749 9 H -0.000125 -0.004466 0.452997 -0.004475 -0.000125 0.342169 10 H 0.000012 -0.000153 -0.004475 0.609380 -0.004897 -0.045755 11 H -0.000192 0.000012 -0.000125 -0.004897 0.628625 0.003814 12 N 0.003814 -0.045749 0.342169 -0.045755 0.003814 6.844189 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.620299 -0.045614 -0.028706 -0.028747 -0.045720 0.004523 2 C -0.045614 -0.135238 0.037286 0.005515 0.001750 -0.000066 3 C -0.028706 0.037286 0.397691 0.018204 0.005517 -0.000090 4 C -0.028747 0.005515 0.018204 0.398603 0.037391 -0.000090 5 C -0.045720 0.001750 0.005517 0.037391 -0.135296 -0.000066 6 H 0.004523 -0.000066 -0.000090 -0.000090 -0.000066 -0.029854 7 H -0.000747 0.001156 -0.000883 -0.000010 -0.000014 0.000206 8 H 0.000087 -0.000995 0.002798 -0.000006 -0.000048 0.000005 9 H -0.000009 -0.000115 0.000052 0.000053 -0.000116 -0.000001 10 H 0.000087 -0.000048 -0.000006 0.002803 -0.000997 0.000005 11 H -0.000746 -0.000015 -0.000010 -0.000887 0.001157 0.000206 12 N 0.012157 -0.006677 -0.125760 -0.126049 -0.006695 -0.000035 7 8 9 10 11 12 1 C -0.000747 0.000087 -0.000009 0.000087 -0.000746 0.012157 2 C 0.001156 -0.000995 -0.000115 -0.000048 -0.000015 -0.006677 3 C -0.000883 0.002798 0.000052 -0.000006 -0.000010 -0.125760 4 C -0.000010 -0.000006 0.000053 0.002803 -0.000887 -0.126049 5 C -0.000014 -0.000048 -0.000116 -0.000997 0.001157 -0.006695 6 H 0.000206 0.000005 -0.000001 0.000005 0.000206 -0.000035 7 H 0.004560 0.000202 0.000000 0.000000 0.000001 0.000077 8 H 0.000202 -0.018916 0.000237 0.000006 0.000000 0.000082 9 H 0.000000 0.000237 -0.014273 0.000237 0.000000 -0.000466 10 H 0.000000 0.000006 0.000237 -0.018953 0.000202 0.000081 11 H 0.000001 0.000000 0.000000 0.000202 0.004562 0.000078 12 N 0.000077 0.000082 -0.000466 0.000081 0.000078 0.503361 Mulliken charges and spin densities: 1 2 1 C -0.106851 0.486864 2 C -0.099541 -0.143060 3 C 0.084864 0.306092 4 C 0.084942 0.306781 5 C -0.099575 -0.143137 6 H 0.064641 -0.025257 7 H 0.082956 0.004547 8 H 0.098304 -0.016550 9 H 0.266319 -0.014399 10 H 0.098279 -0.016584 11 H 0.082932 0.004549 12 N -0.557270 0.250154 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.042210 0.461608 2 C -0.016586 -0.138513 3 C 0.183168 0.289542 4 C 0.183221 0.290196 5 C -0.016643 -0.138589 12 N -0.290951 0.235755 Electronic spatial extent (au): = 464.2481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9411 Y= 0.0011 Z= 0.0010 Tot= 1.9411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4334 YY= -31.5831 ZZ= -39.4229 XY= -0.0007 XZ= -0.0011 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7130 YY= 1.5633 ZZ= -6.2764 XY= -0.0007 XZ= -0.0011 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4894 YYY= 0.0001 ZZZ= 0.0008 XYY= -1.6386 XXY= 0.0051 XXZ= 0.0049 XZZ= -1.8008 YZZ= 0.0007 YYZ= 0.0030 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -239.4963 YYYY= -269.2283 ZZZZ= -40.2192 XXXY= -0.0044 XXXZ= -0.0084 YYYX= -0.0026 YYYZ= 0.0098 ZZZX= -0.0005 ZZZY= 0.0011 XXYY= -87.6986 XXZZ= -60.9341 YYZZ= -62.1671 XXYZ= 0.0026 YYXZ= 0.0026 ZZXY= 0.0004 N-N= 2.127645161591D+02 E-N=-1.002399049728D+03 KE= 2.461584871730D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.05139 57.76894 20.61339 19.26964 2 C(13) -0.02508 -28.19573 -10.06094 -9.40508 3 C(13) 0.02838 31.90795 11.38555 10.64335 4 C(13) 0.02845 31.97847 11.41071 10.66687 5 C(13) -0.02509 -28.21131 -10.06649 -9.41028 6 H(1) -0.00776 -34.67549 -12.37308 -11.56650 7 H(1) 0.00133 5.94798 2.12239 1.98403 8 H(1) -0.00544 -24.31561 -8.67641 -8.11081 9 H(1) -0.00612 -27.35509 -9.76098 -9.12468 10 H(1) -0.00545 -24.36122 -8.69269 -8.12603 11 H(1) 0.00133 5.95128 2.12357 1.98513 12 N(14) 0.05087 16.43732 5.86524 5.48290 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.236887 -0.258013 0.494900 2 Atom 0.058712 0.048216 -0.106928 3 Atom -0.172531 -0.162576 0.335108 4 Atom -0.172842 -0.162898 0.335740 5 Atom 0.058736 0.048258 -0.106994 6 Atom 0.034847 -0.034994 0.000146 7 Atom 0.005486 0.000995 -0.006482 8 Atom -0.012373 0.015326 -0.002953 9 Atom 0.041755 -0.030703 -0.011052 10 Atom -0.012408 0.015356 -0.002949 11 Atom 0.005506 0.000977 -0.006484 12 Atom -0.363585 -0.371327 0.734912 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000002 -0.000026 0.000288 2 Atom -0.007902 0.000019 0.000016 3 Atom 0.001260 0.000251 -0.000117 4 Atom -0.001269 -0.000136 -0.000136 5 Atom 0.007923 -0.000002 -0.000029 6 Atom 0.000007 0.000001 0.000013 7 Atom -0.001021 -0.000004 -0.000006 8 Atom -0.021186 0.000004 0.000009 9 Atom -0.000023 -0.000018 -0.000001 10 Atom 0.021216 -0.000003 0.000003 11 Atom 0.001012 0.000002 -0.000003 12 Atom -0.000012 0.000294 -0.000180 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2580 -34.623 -12.354 -11.549 -0.0001 1.0000 -0.0004 1 C(13) Bbb -0.2369 -31.788 -11.343 -10.603 1.0000 0.0001 0.0000 Bcc 0.4949 66.411 23.697 22.152 0.0000 0.0004 1.0000 Baa -0.1069 -14.349 -5.120 -4.786 -0.0001 -0.0001 1.0000 2 C(13) Bbb 0.0440 5.901 2.106 1.969 0.4726 0.8813 0.0002 Bcc 0.0629 8.447 3.014 2.818 0.8813 -0.4726 0.0001 Baa -0.1727 -23.173 -8.269 -7.730 0.9923 -0.1237 -0.0005 3 C(13) Bbb -0.1624 -21.795 -7.777 -7.270 0.1237 0.9923 0.0002 Bcc 0.3351 44.968 16.046 15.000 0.0005 -0.0002 1.0000 Baa -0.1730 -23.215 -8.284 -7.744 0.9922 0.1247 0.0003 4 C(13) Bbb -0.1627 -21.838 -7.792 -7.284 -0.1247 0.9922 0.0002 Bcc 0.3357 45.053 16.076 15.028 -0.0003 -0.0003 1.0000 Baa -0.1070 -14.358 -5.123 -4.789 0.0000 0.0002 1.0000 5 C(13) Bbb 0.0440 5.904 2.107 1.969 -0.4735 0.8808 -0.0002 Bcc 0.0630 8.453 3.016 2.820 0.8808 0.4735 -0.0001 Baa -0.0350 -18.671 -6.662 -6.228 -0.0001 1.0000 -0.0004 6 H(1) Bbb 0.0001 0.078 0.028 0.026 0.0000 0.0004 1.0000 Bcc 0.0348 18.593 6.634 6.202 1.0000 0.0001 0.0000 Baa -0.0065 -3.458 -1.234 -1.154 0.0004 0.0008 1.0000 7 H(1) Bbb 0.0008 0.413 0.147 0.138 0.2117 0.9773 -0.0009 Bcc 0.0057 3.045 1.087 1.016 0.9773 -0.2117 -0.0003 Baa -0.0238 -12.717 -4.538 -4.242 0.8795 0.4758 -0.0004 8 H(1) Bbb -0.0030 -1.576 -0.562 -0.526 0.0004 0.0000 1.0000 Bcc 0.0268 14.293 5.100 4.768 -0.4758 0.8795 0.0002 Baa -0.0307 -16.382 -5.845 -5.464 0.0003 1.0000 0.0000 9 H(1) Bbb -0.0111 -5.897 -2.104 -1.967 0.0003 0.0000 1.0000 Bcc 0.0418 22.278 7.950 7.431 1.0000 -0.0003 -0.0003 Baa -0.0239 -12.741 -4.546 -4.250 0.8796 -0.4756 0.0002 10 H(1) Bbb -0.0029 -1.573 -0.561 -0.525 -0.0002 0.0000 1.0000 Bcc 0.0268 14.314 5.108 4.775 0.4756 0.8796 0.0001 Baa -0.0065 -3.459 -1.234 -1.154 -0.0002 0.0004 1.0000 11 H(1) Bbb 0.0008 0.406 0.145 0.136 -0.2086 0.9780 -0.0005 Bcc 0.0057 3.053 1.089 1.018 0.9780 0.2086 0.0001 Baa -0.3713 -14.321 -5.110 -4.777 0.0016 1.0000 0.0002 12 N(14) Bbb -0.3636 -14.023 -5.004 -4.677 1.0000 -0.0016 -0.0003 Bcc 0.7349 28.344 10.114 9.455 0.0003 -0.0002 1.0000 --------------------------------------------------------------------------------- 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 -0.018944285 -0.033077350 -0.000001045 2 6 0.026532047 0.018855074 0.000106312 3 6 0.007100066 -0.033216737 -0.000019048 4 6 -0.032835515 -0.010581038 0.000036178 5 6 0.003161012 0.032781729 -0.000065567 6 1 0.004821768 0.008345133 -0.000001550 7 1 -0.001768608 0.010375348 -0.000041255 8 1 -0.011851085 0.007707643 -0.000015767 9 1 -0.032185612 -0.055634296 0.000006495 10 1 0.012640641 -0.006436457 0.000015182 11 1 0.009843712 0.003624169 -0.000000893 12 7 0.033485857 0.057256782 -0.000019042 ------------------------------------------------------------------- Cartesian Forces: Max 0.057256782 RMS 0.020538923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064273536 RMS 0.011423125 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 --- 0.01756 0.01837 0.01937 0.01975 0.02074 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.94892939D-02 EMin= 1.75624323D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03950521 RMS(Int)= 0.00057786 Iteration 2 RMS(Cart)= 0.00064443 RMS(Int)= 0.00003765 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01869 0.00000 0.04030 0.04035 2.67682 R2 2.63584 0.01886 0.00000 0.04061 0.04067 2.67651 R3 2.07796 -0.00964 0.00000 -0.02702 -0.02702 2.05095 R4 2.63562 -0.02351 0.00000 -0.04852 -0.04852 2.58710 R5 2.07805 -0.00987 0.00000 -0.02767 -0.02767 2.05037 R6 2.07809 -0.01185 0.00000 -0.03323 -0.03323 2.04487 R7 2.63697 0.00228 0.00000 0.00304 0.00299 2.63996 R8 2.63643 -0.02374 0.00000 -0.04905 -0.04905 2.58737 R9 2.07825 -0.01190 0.00000 -0.03336 -0.03336 2.04488 R10 2.63584 0.00262 0.00000 0.00375 0.00369 2.63953 R11 2.07795 -0.00984 0.00000 -0.02759 -0.02759 2.05036 R12 2.07809 -0.06427 0.00000 -0.18021 -0.18021 1.89789 A1 2.09437 -0.00942 0.00000 -0.03250 -0.03238 2.06199 A2 2.09435 0.00470 0.00000 0.01623 0.01617 2.11052 A3 2.09447 0.00471 0.00000 0.01627 0.01621 2.11068 A4 2.09455 0.00294 0.00000 0.01567 0.01573 2.11027 A5 2.09406 0.00233 0.00000 0.01331 0.01328 2.10734 A6 2.09458 -0.00527 0.00000 -0.02898 -0.02901 2.06557 A7 2.09462 0.00837 0.00000 0.04785 0.04788 2.14250 A8 2.09429 -0.00073 0.00000 -0.00646 -0.00652 2.08777 A9 2.09427 -0.00765 0.00000 -0.04139 -0.04136 2.05291 A10 2.09411 0.00841 0.00000 0.04801 0.04804 2.14215 A11 2.09448 -0.00076 0.00000 -0.00656 -0.00662 2.08786 A12 2.09459 -0.00765 0.00000 -0.04145 -0.04142 2.05317 A13 2.09440 0.00296 0.00000 0.01578 0.01583 2.11023 A14 2.09453 0.00229 0.00000 0.01310 0.01307 2.10761 A15 2.09426 -0.00525 0.00000 -0.02888 -0.02890 2.06535 A16 2.09429 0.00500 0.00000 0.01407 0.01396 2.10825 A17 2.09407 -0.00247 0.00000 -0.00685 -0.00679 2.08727 A18 2.09483 -0.00253 0.00000 -0.00722 -0.00716 2.08767 D1 0.00056 -0.00001 0.00000 -0.00040 -0.00040 0.00016 D2 3.14078 0.00001 0.00000 0.00036 0.00037 3.14115 D3 -3.14112 -0.00001 0.00000 -0.00037 -0.00037 -3.14149 D4 -0.00091 0.00002 0.00000 0.00040 0.00040 -0.00051 D5 0.00026 0.00000 0.00000 -0.00014 -0.00014 0.00012 D6 3.14140 0.00001 0.00000 0.00013 0.00013 3.14153 D7 -3.14124 -0.00001 0.00000 -0.00017 -0.00017 -3.14141 D8 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D9 3.14093 0.00002 0.00000 0.00044 0.00043 3.14136 D10 -0.00099 0.00003 0.00000 0.00059 0.00059 -0.00040 D11 0.00072 -0.00001 0.00000 -0.00036 -0.00036 0.00036 D12 -3.14120 -0.00001 0.00000 -0.00021 -0.00020 -3.14140 D13 0.00060 -0.00001 0.00000 -0.00022 -0.00022 0.00037 D14 -3.14153 -0.00001 0.00000 -0.00028 -0.00028 3.14137 D15 -3.14132 0.00000 0.00000 -0.00005 -0.00006 -3.14138 D16 -0.00026 0.00000 0.00000 -0.00011 -0.00012 -0.00038 D17 3.14116 0.00001 0.00000 0.00026 0.00025 3.14140 D18 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D19 -0.00066 0.00002 0.00000 0.00051 0.00051 -0.00015 D20 3.14138 0.00001 0.00000 0.00023 0.00023 -3.14157 D21 0.00023 -0.00001 0.00000 -0.00032 -0.00032 -0.00010 D22 -3.14083 -0.00001 0.00000 -0.00026 -0.00026 -3.14109 D23 -3.14158 0.00000 0.00000 -0.00006 -0.00007 3.14153 D24 0.00054 0.00000 0.00000 0.00000 -0.00001 0.00054 Item Value Threshold Converged? Maximum Force 0.064274 0.000450 NO RMS Force 0.011423 0.000300 NO Maximum Displacement 0.187460 0.001800 NO RMS Displacement 0.039388 0.001200 NO Predicted change in Energy=-1.030406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090226 -1.702664 0.000034 2 6 0 1.506556 -1.679781 0.000312 3 6 0 2.190745 -0.493971 -0.000055 4 6 0 0.087165 0.720734 -0.001533 5 6 0 -0.597921 -0.464724 -0.000836 6 1 0 -0.452398 -2.642592 0.000418 7 1 0 2.076172 -2.603245 0.001387 8 1 0 3.271576 -0.441634 0.000356 9 1 0 1.986263 1.580679 -0.001278 10 1 0 -0.408133 1.682832 -0.002377 11 1 0 -1.682453 -0.432761 -0.001135 12 7 0 1.483911 0.711025 -0.001203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416514 0.000000 3 C 2.423451 1.369037 0.000000 4 C 2.423400 2.788753 2.429106 0.000000 5 C 1.416348 2.430059 2.788819 1.369180 0.000000 6 H 1.085314 2.182774 3.406285 3.406331 2.182725 7 H 2.180603 1.085011 2.112384 3.873628 3.424040 8 H 3.422161 2.155993 1.082098 3.389923 3.869566 9 H 3.791476 3.295560 2.084702 2.084724 3.295705 10 H 3.421980 3.869523 3.390080 1.082106 2.155926 11 H 2.180607 3.424155 3.873682 2.112368 1.085003 12 N 2.787158 2.390913 1.397007 1.396779 2.390901 6 7 8 9 10 6 H 0.000000 7 H 2.528876 0.000000 8 H 4.325760 2.470132 0.000000 9 H 4.876790 4.184890 2.396201 0.000000 10 H 4.325651 4.954012 4.248955 2.396574 0.000000 11 H 2.529109 4.340308 4.954038 4.184903 2.469743 12 N 3.872471 3.366773 2.127057 1.004319 2.127026 11 12 11 H 0.000000 12 N 3.366617 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 1.439755 0.001274 -0.000015 2 6 0 0.710596 1.215703 -0.000122 3 6 0 -0.658440 1.213996 0.000078 4 6 0 -0.656260 -1.215109 -0.000028 5 6 0 0.712919 -1.214355 0.000102 6 1 0 2.525068 0.002364 -0.000082 7 1 0 1.224604 2.171237 0.000200 8 1 0 -1.245062 2.123287 0.000219 9 1 0 -2.351720 -0.002058 0.000243 10 1 0 -1.240930 -2.125667 -0.000116 11 1 0 1.228431 -2.169069 0.000129 12 7 0 -1.347401 -0.001307 -0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6514443 5.5553120 2.8014829 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.8218685944 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 8.08D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_pyridine_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000432 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7736 S= 0.5117 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 and R2 ints in memory in canonical form, NReq=53724602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.847455495 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7710 S= 0.5104 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7710, 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 -0.004265132 -0.007519348 -0.000004879 2 6 0.003916367 0.004921797 0.000041626 3 6 -0.001950877 -0.008434296 -0.000009945 4 6 -0.006525729 -0.005962734 0.000010793 5 6 0.002332963 0.006006525 -0.000020293 6 1 0.000790824 0.001377118 0.000002166 7 1 0.000129971 -0.000294189 -0.000015340 8 1 -0.000112805 0.003040123 -0.000002723 9 1 0.000595501 0.001070478 0.000000871 10 1 0.002712759 0.001430871 0.000003167 11 1 -0.000324714 -0.000054115 0.000001448 12 7 0.002700872 0.004417770 -0.000006891 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434296 RMS 0.003156156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003740480 RMS 0.001417830 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= -1.09D-02 DEPred=-1.03D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.1948D-01 Trust test= 1.06D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01756 0.01835 0.01949 0.01986 0.02074 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.15212 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.21698 0.22000 0.22137 0.33603 0.33709 Eigenvalues --- 0.33718 0.33720 0.33726 0.37298 0.41688 Eigenvalues --- 0.42141 0.44938 0.46438 0.46460 0.46685 RFO step: Lambda=-4.10274636D-04 EMin= 1.75624336D-02 Quartic linear search produced a step of 0.04489. Iteration 1 RMS(Cart)= 0.00742052 RMS(Int)= 0.00006839 Iteration 2 RMS(Cart)= 0.00007291 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67682 0.00365 0.00181 0.00706 0.00887 2.68570 R2 2.67651 0.00372 0.00183 0.00722 0.00905 2.68556 R3 2.05095 -0.00159 -0.00121 -0.00391 -0.00512 2.04582 R4 2.58710 -0.00253 -0.00218 -0.00404 -0.00622 2.58089 R5 2.05037 0.00032 -0.00124 0.00201 0.00077 2.05114 R6 2.04487 0.00003 -0.00149 0.00134 -0.00015 2.04472 R7 2.63996 0.00153 0.00013 0.00311 0.00324 2.64320 R8 2.58737 -0.00261 -0.00220 -0.00421 -0.00641 2.58097 R9 2.04488 0.00003 -0.00150 0.00133 -0.00017 2.04472 R10 2.63953 0.00165 0.00017 0.00335 0.00351 2.64304 R11 2.05036 0.00032 -0.00124 0.00202 0.00078 2.05114 R12 1.89789 0.00122 -0.00809 0.01048 0.00239 1.90028 A1 2.06199 -0.00252 -0.00145 -0.00958 -0.01103 2.05096 A2 2.11052 0.00126 0.00073 0.00482 0.00554 2.11605 A3 2.11068 0.00126 0.00073 0.00477 0.00549 2.11617 A4 2.11027 0.00084 0.00071 0.00374 0.00445 2.11472 A5 2.10734 -0.00046 0.00060 -0.00324 -0.00264 2.10470 A6 2.06557 -0.00037 -0.00130 -0.00050 -0.00181 2.06376 A7 2.14250 0.00250 0.00215 0.01518 0.01734 2.15984 A8 2.08777 0.00123 -0.00029 0.00561 0.00532 2.09309 A9 2.05291 -0.00372 -0.00186 -0.02080 -0.02265 2.03026 A10 2.14215 0.00253 0.00216 0.01537 0.01753 2.15968 A11 2.08786 0.00121 -0.00030 0.00556 0.00525 2.09312 A12 2.05317 -0.00374 -0.00186 -0.02093 -0.02279 2.03039 A13 2.11023 0.00084 0.00071 0.00378 0.00450 2.11473 A14 2.10761 -0.00049 0.00059 -0.00338 -0.00280 2.10481 A15 2.06535 -0.00036 -0.00130 -0.00040 -0.00170 2.06365 A16 2.10825 -0.00159 0.00063 -0.00911 -0.00849 2.09975 A17 2.08727 0.00082 -0.00030 0.00467 0.00437 2.09164 A18 2.08767 0.00078 -0.00032 0.00444 0.00413 2.09179 D1 0.00016 -0.00001 -0.00002 -0.00019 -0.00020 -0.00004 D2 3.14115 0.00001 0.00002 0.00028 0.00030 3.14145 D3 -3.14149 0.00000 -0.00002 -0.00015 -0.00017 3.14153 D4 -0.00051 0.00001 0.00002 0.00032 0.00034 -0.00017 D5 0.00012 0.00000 -0.00001 -0.00006 -0.00007 0.00005 D6 3.14153 0.00000 0.00001 0.00010 0.00011 -3.14155 D7 -3.14141 0.00000 -0.00001 -0.00010 -0.00011 -3.14152 D8 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D9 3.14136 0.00001 0.00002 0.00019 0.00021 3.14157 D10 -0.00040 0.00001 0.00003 0.00028 0.00030 -0.00010 D11 0.00036 -0.00001 -0.00002 -0.00027 -0.00028 0.00007 D12 -3.14140 0.00000 -0.00001 -0.00018 -0.00019 -3.14159 D13 0.00037 0.00000 -0.00001 -0.00013 -0.00014 0.00024 D14 3.14137 0.00000 -0.00001 -0.00015 -0.00016 3.14121 D15 -3.14138 0.00000 0.00000 -0.00004 -0.00004 -3.14142 D16 -0.00038 0.00000 -0.00001 -0.00007 -0.00007 -0.00045 D17 3.14140 0.00000 0.00001 0.00015 0.00016 3.14157 D18 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D19 -0.00015 0.00001 0.00002 0.00021 0.00024 0.00009 D20 -3.14157 0.00000 0.00001 0.00005 0.00006 -3.14150 D21 -0.00010 0.00000 -0.00001 -0.00012 -0.00014 -0.00023 D22 -3.14109 0.00000 -0.00001 -0.00010 -0.00011 -3.14120 D23 3.14153 0.00000 0.00000 -0.00006 -0.00007 3.14146 D24 0.00054 0.00000 0.00000 -0.00004 -0.00004 0.00049 Item Value Threshold Converged? Maximum Force 0.003740 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.031765 0.001800 NO RMS Displacement 0.007436 0.001200 NO Predicted change in Energy=-2.409686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085007 -1.711750 0.000058 2 6 0 1.505884 -1.680969 0.000487 3 6 0 2.187183 -0.497291 -0.000075 4 6 0 0.086001 0.715990 -0.001492 5 6 0 -0.598596 -0.465833 -0.000925 6 1 0 -0.456292 -2.649312 0.000440 7 1 0 2.078355 -2.603146 0.001370 8 1 0 3.266789 -0.425094 0.000242 9 1 0 1.987523 1.582989 -0.001290 10 1 0 -0.391323 1.687034 -0.002265 11 1 0 -1.683453 -0.430904 -0.001247 12 7 0 1.484631 0.712187 -0.001213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421210 0.000000 3 C 2.427768 1.365747 0.000000 4 C 2.427741 2.785944 2.426317 0.000000 5 C 1.421136 2.430102 2.785957 1.365789 0.000000 6 H 1.082602 2.188110 3.408689 3.408716 2.188112 7 H 2.183581 1.085419 2.108666 3.871195 3.425520 8 H 3.432087 2.162871 1.082017 3.379273 3.865600 9 H 3.804586 3.299303 2.089839 2.089850 3.299346 10 H 3.432001 3.865598 3.379345 1.082019 2.162822 11 H 2.183580 3.425571 3.871205 2.108633 1.085419 12 N 2.799004 2.393251 1.398719 1.398635 2.393234 6 7 8 9 10 6 H 0.000000 7 H 2.535068 0.000000 8 H 4.336874 2.481187 0.000000 9 H 4.887188 4.187121 2.380949 0.000000 10 H 4.336833 4.950249 4.224082 2.381121 0.000000 11 H 2.535204 4.343943 4.950245 4.187103 2.480980 12 N 3.881606 3.368078 2.114118 1.005583 2.114127 11 12 11 H 0.000000 12 N 3.367999 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 1.447810 0.000091 -0.000021 2 6 0 0.710556 1.215120 0.000006 3 6 0 -0.655189 1.213124 0.000022 4 6 0 -0.655013 -1.213194 0.000031 5 6 0 0.710775 -1.214982 0.000022 6 1 0 2.530413 0.000235 -0.000097 7 1 0 1.222824 2.172050 0.000109 8 1 0 -1.257634 2.111913 0.000065 9 1 0 -2.356776 -0.000150 0.000239 10 1 0 -1.257182 -2.112170 0.000041 11 1 0 1.223079 -2.171893 0.000046 12 7 0 -1.351193 -0.000134 -0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6622257 5.5297473 2.7976012 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.6947163313 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 8.08D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_pyridine_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000420 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7710 S= 0.5104 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 and R2 ints in memory in canonical form, NReq=53724602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.847720548 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7707 S= 0.5103 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7707, 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 -0.000527157 -0.000980398 -0.000002677 2 6 0.000642612 0.001079583 0.000005995 3 6 -0.000091088 -0.001799986 0.000000601 4 6 -0.001580381 -0.000995199 -0.000001386 5 6 0.000609786 0.001150469 -0.000001215 6 1 0.000039415 0.000076707 0.000002154 7 1 0.000053720 -0.000151402 -0.000003477 8 1 0.000250706 0.000461322 -0.000000104 9 1 -0.000100099 -0.000158712 0.000002015 10 1 0.000285791 0.000452870 0.000000523 11 1 -0.000158919 -0.000038947 0.000000363 12 7 0.000575613 0.000903693 -0.000002792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799986 RMS 0.000602194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700551 RMS 0.000268155 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= -2.65D-04 DEPred=-2.41D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 8.4853D-01 1.4527D-01 Trust test= 1.10D+00 RLast= 4.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01756 0.01835 0.01954 0.01991 0.02074 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.14162 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.21705 0.22000 0.22399 0.33499 0.33712 Eigenvalues --- 0.33720 0.33725 0.33973 0.37227 0.41447 Eigenvalues --- 0.42117 0.43109 0.46438 0.46459 0.46644 RFO step: Lambda=-5.12218083D-06 EMin= 1.75624262D-02 Quartic linear search produced a step of 0.16337. Iteration 1 RMS(Cart)= 0.00119406 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68570 0.00064 0.00145 0.00038 0.00183 2.68752 R2 2.68556 0.00067 0.00148 0.00044 0.00192 2.68747 R3 2.04582 -0.00009 -0.00084 0.00041 -0.00042 2.04540 R4 2.58089 -0.00065 -0.00102 -0.00081 -0.00182 2.57907 R5 2.05114 0.00016 0.00013 0.00041 0.00054 2.05168 R6 2.04472 0.00028 -0.00002 0.00097 0.00094 2.04566 R7 2.64320 0.00066 0.00053 0.00120 0.00173 2.64493 R8 2.58097 -0.00067 -0.00105 -0.00083 -0.00187 2.57909 R9 2.04472 0.00028 -0.00003 0.00097 0.00094 2.04566 R10 2.64304 0.00070 0.00057 0.00127 0.00184 2.64488 R11 2.05114 0.00016 0.00013 0.00041 0.00054 2.05168 R12 1.90028 -0.00019 0.00039 -0.00114 -0.00075 1.89953 A1 2.05096 -0.00018 -0.00180 0.00059 -0.00121 2.04975 A2 2.11605 0.00010 0.00090 -0.00027 0.00064 2.11669 A3 2.11617 0.00009 0.00090 -0.00032 0.00057 2.11674 A4 2.11472 0.00016 0.00073 0.00018 0.00090 2.11563 A5 2.10470 -0.00011 -0.00043 -0.00032 -0.00075 2.10395 A6 2.06376 -0.00004 -0.00030 0.00014 -0.00015 2.06361 A7 2.15984 0.00049 0.00283 0.00093 0.00376 2.16360 A8 2.09309 -0.00007 0.00087 -0.00114 -0.00027 2.09282 A9 2.03026 -0.00042 -0.00370 0.00021 -0.00349 2.02677 A10 2.15968 0.00051 0.00286 0.00100 0.00387 2.16355 A11 2.09312 -0.00008 0.00086 -0.00115 -0.00029 2.09282 A12 2.03039 -0.00043 -0.00372 0.00015 -0.00358 2.02681 A13 2.11473 0.00016 0.00074 0.00017 0.00090 2.11563 A14 2.10481 -0.00012 -0.00046 -0.00037 -0.00083 2.10398 A15 2.06365 -0.00003 -0.00028 0.00020 -0.00008 2.06357 A16 2.09975 0.00002 -0.00139 0.00136 -0.00003 2.09972 A17 2.09164 0.00000 0.00071 -0.00065 0.00007 2.09171 A18 2.09179 -0.00002 0.00067 -0.00071 -0.00004 2.09175 D1 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00004 D2 3.14145 0.00000 0.00005 0.00002 0.00007 3.14152 D3 3.14153 0.00000 -0.00003 0.00007 0.00004 3.14157 D4 -0.00017 0.00000 0.00006 0.00006 0.00011 -0.00006 D5 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00006 D6 -3.14155 0.00000 0.00002 0.00001 0.00003 -3.14152 D7 -3.14152 0.00000 -0.00002 -0.00002 -0.00004 -3.14155 D8 0.00007 0.00000 0.00001 -0.00003 -0.00001 0.00006 D9 3.14157 0.00000 0.00003 -0.00004 0.00000 3.14157 D10 -0.00010 0.00000 0.00005 -0.00005 0.00000 -0.00010 D11 0.00007 0.00000 -0.00005 -0.00002 -0.00007 0.00000 D12 -3.14159 0.00000 -0.00003 -0.00003 -0.00007 3.14153 D13 0.00024 0.00000 -0.00002 0.00001 -0.00002 0.00022 D14 3.14121 0.00000 -0.00003 -0.00004 -0.00006 3.14114 D15 -3.14142 0.00000 -0.00001 0.00000 -0.00001 -3.14143 D16 -0.00045 0.00000 -0.00001 -0.00005 -0.00006 -0.00051 D17 3.14157 0.00000 0.00003 0.00001 0.00004 -3.14158 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D19 0.00009 0.00000 0.00004 -0.00006 -0.00002 0.00007 D20 -3.14150 0.00000 0.00001 -0.00005 -0.00004 -3.14154 D21 -0.00023 0.00000 -0.00002 0.00005 0.00002 -0.00021 D22 -3.14120 0.00000 -0.00002 0.00009 0.00007 -3.14113 D23 3.14146 0.00000 -0.00001 -0.00002 -0.00003 3.14143 D24 0.00049 0.00000 -0.00001 0.00003 0.00002 0.00051 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.004972 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-7.925905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084450 -1.712745 0.000058 2 6 0 1.506274 -1.681077 0.000496 3 6 0 2.187440 -0.498435 -0.000073 4 6 0 0.084851 0.715643 -0.001524 5 6 0 -0.598893 -0.465528 -0.000940 6 1 0 -0.456764 -2.650098 0.000486 7 1 0 2.078763 -2.603577 0.001325 8 1 0 3.267288 -0.422463 0.000249 9 1 0 1.987111 1.582334 -0.001249 10 1 0 -0.389226 1.688831 -0.002275 11 1 0 -1.684043 -0.430836 -0.001242 12 7 0 1.484457 0.711851 -0.001223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422176 0.000000 3 C 2.428398 1.364783 0.000000 4 C 2.428389 2.786524 2.427935 0.000000 5 C 1.422149 2.430903 2.786528 1.364798 0.000000 6 H 1.082379 2.189182 3.409028 3.409042 2.189189 7 H 2.184232 1.085703 2.107946 3.872069 3.426529 8 H 3.434426 2.164551 1.082517 3.379821 3.866421 9 H 3.804952 3.298645 2.090390 2.090393 3.298659 10 H 3.434398 3.866420 3.379844 1.082517 2.164538 11 H 2.184229 3.426547 3.872073 2.107937 1.085704 12 N 2.799765 2.393028 1.399635 1.399611 2.393025 6 7 8 9 10 6 H 0.000000 7 H 2.535954 0.000000 8 H 4.339461 2.483919 0.000000 9 H 4.887331 4.186915 2.378668 0.000000 10 H 4.339455 4.951338 4.222281 2.378722 0.000000 11 H 2.536009 4.345057 4.951337 4.186911 2.483855 12 N 3.882144 3.368274 2.113091 1.005187 2.113096 11 12 11 H 0.000000 12 N 3.368252 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 1.448588 0.000050 -0.000020 2 6 0 0.710140 1.215485 0.000010 3 6 0 -0.654642 1.213946 0.000023 4 6 0 -0.654548 -1.213989 0.000015 5 6 0 0.710249 -1.215418 0.000018 6 1 0 2.530967 0.000121 -0.000052 7 1 0 1.222716 2.172572 0.000052 8 1 0 -1.260442 2.111079 0.000070 9 1 0 -2.356364 -0.000085 0.000293 10 1 0 -1.260232 -2.111201 0.000054 11 1 0 1.222867 -2.172485 0.000067 12 7 0 -1.351177 -0.000063 -0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579356 5.5291789 2.7964082 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.6511508406 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 8.08D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_pyridine_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000020 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7707 S= 0.5103 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -248.847728438 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000058340 0.000075283 -0.000001840 2 6 -0.000058853 -0.000075942 0.000001954 3 6 0.000139931 0.000010847 0.000000212 4 6 -0.000080883 0.000120516 0.000001509 5 6 -0.000039076 -0.000070392 0.000000597 6 1 -0.000007355 -0.000008357 0.000001095 7 1 -0.000043460 -0.000018229 -0.000000561 8 1 -0.000060552 0.000032222 -0.000000592 9 1 0.000076596 0.000136906 0.000001983 10 1 0.000061891 -0.000034805 -0.000000326 11 1 0.000006238 -0.000049817 -0.000000746 12 7 -0.000052817 -0.000118232 -0.000003285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139931 RMS 0.000058111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156862 RMS 0.000038364 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= -7.89D-06 DEPred=-7.93D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-03 DXNew= 8.4853D-01 2.7278D-02 Trust test= 9.96D-01 RLast= 9.09D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01756 0.01835 0.01955 0.01992 0.02074 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.13062 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16218 Eigenvalues --- 0.21995 0.22001 0.22612 0.33655 0.33713 Eigenvalues --- 0.33722 0.33727 0.34151 0.36417 0.42118 Eigenvalues --- 0.42193 0.43817 0.46439 0.46459 0.47004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.43325371D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99840 0.00160 Iteration 1 RMS(Cart)= 0.00021007 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68752 -0.00005 0.00000 -0.00009 -0.00010 2.68743 R2 2.68747 -0.00004 0.00000 -0.00007 -0.00007 2.68740 R3 2.04540 0.00001 0.00000 0.00003 0.00003 2.04543 R4 2.57907 0.00009 0.00000 0.00015 0.00016 2.57922 R5 2.05168 -0.00001 0.00000 -0.00002 -0.00002 2.05166 R6 2.04566 -0.00006 0.00000 -0.00016 -0.00016 2.04550 R7 2.64493 0.00004 0.00000 0.00013 0.00013 2.64505 R8 2.57909 0.00008 0.00000 0.00014 0.00014 2.57924 R9 2.04566 -0.00006 0.00000 -0.00016 -0.00016 2.04550 R10 2.64488 0.00005 0.00000 0.00016 0.00015 2.64503 R11 2.05168 -0.00001 0.00000 -0.00002 -0.00002 2.05166 R12 1.89953 0.00016 0.00000 0.00042 0.00042 1.89995 A1 2.04975 0.00006 0.00000 0.00021 0.00021 2.04996 A2 2.11669 -0.00003 0.00000 -0.00009 -0.00009 2.11660 A3 2.11674 -0.00003 0.00000 -0.00012 -0.00012 2.11662 A4 2.11563 -0.00001 0.00000 -0.00005 -0.00005 2.11558 A5 2.10395 -0.00004 0.00000 -0.00027 -0.00027 2.10367 A6 2.06361 0.00005 0.00000 0.00032 0.00032 2.06394 A7 2.16360 0.00005 -0.00001 0.00035 0.00034 2.16394 A8 2.09282 -0.00003 0.00000 -0.00012 -0.00012 2.09270 A9 2.02677 -0.00002 0.00001 -0.00023 -0.00022 2.02655 A10 2.16355 0.00006 -0.00001 0.00038 0.00037 2.16392 A11 2.09282 -0.00003 0.00000 -0.00012 -0.00012 2.09270 A12 2.02681 -0.00003 0.00001 -0.00025 -0.00025 2.02656 A13 2.11563 -0.00001 0.00000 -0.00005 -0.00005 2.11558 A14 2.10398 -0.00005 0.00000 -0.00029 -0.00029 2.10369 A15 2.06357 0.00006 0.00000 0.00034 0.00034 2.06392 A16 2.09972 0.00002 0.00000 0.00013 0.00013 2.09985 A17 2.09171 -0.00001 0.00000 -0.00005 -0.00005 2.09166 A18 2.09175 -0.00001 0.00000 -0.00008 -0.00008 2.09167 D1 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D2 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D3 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D4 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D5 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D6 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D7 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D8 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D9 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D10 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 3.14153 0.00000 0.00000 -0.00001 0.00000 3.14152 D13 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D14 3.14114 0.00000 0.00000 -0.00005 -0.00005 3.14109 D15 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D16 -0.00051 0.00000 0.00000 -0.00005 -0.00005 -0.00056 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D19 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D20 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D21 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00023 D22 -3.14113 0.00000 0.00000 0.00003 0.00003 -3.14109 D23 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D24 0.00051 0.00000 0.00000 0.00005 0.00005 0.00056 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.367710D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4222 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4221 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3648 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0857 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0825 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.3996 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3648 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0825 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.3996 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0857 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0052 -DE/DX = 0.0002 ! ! A1 A(2,1,5) 117.4422 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 121.2774 -DE/DX = 0.0 ! ! A3 A(5,1,6) 121.2804 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2165 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.5472 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.2362 -DE/DX = 0.0001 ! ! A7 A(2,3,8) 123.965 -DE/DX = 0.0001 ! ! A8 A(2,3,12) 119.9096 -DE/DX = 0.0 ! ! A9 A(8,3,12) 116.1254 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.9623 -DE/DX = 0.0001 ! ! A11 A(5,4,12) 119.91 -DE/DX = 0.0 ! ! A12 A(10,4,12) 116.1278 -DE/DX = 0.0 ! ! A13 A(1,5,4) 121.2167 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.5492 -DE/DX = 0.0 ! ! A15 A(4,5,11) 118.2341 -DE/DX = 0.0001 ! ! A16 A(3,12,4) 120.305 -DE/DX = 0.0 ! ! A17 A(3,12,9) 119.8462 -DE/DX = 0.0 ! ! A18 A(4,12,9) 119.8487 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9958 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 179.9986 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0032 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0032 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -179.9958 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.9978 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0032 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 179.9985 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0055 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0002 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 179.9963 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0127 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 179.9742 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) -179.9909 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) -0.0294 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) -179.9992 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) 0.0039 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) -179.9971 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) -0.0119 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) -179.9734 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 179.9909 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084450 -1.712745 0.000058 2 6 0 1.506274 -1.681077 0.000496 3 6 0 2.187440 -0.498435 -0.000073 4 6 0 0.084851 0.715643 -0.001524 5 6 0 -0.598893 -0.465528 -0.000940 6 1 0 -0.456764 -2.650098 0.000486 7 1 0 2.078763 -2.603577 0.001325 8 1 0 3.267288 -0.422463 0.000249 9 1 0 1.987111 1.582334 -0.001249 10 1 0 -0.389226 1.688831 -0.002275 11 1 0 -1.684043 -0.430836 -0.001242 12 7 0 1.484457 0.711851 -0.001223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422176 0.000000 3 C 2.428398 1.364783 0.000000 4 C 2.428389 2.786524 2.427935 0.000000 5 C 1.422149 2.430903 2.786528 1.364798 0.000000 6 H 1.082379 2.189182 3.409028 3.409042 2.189189 7 H 2.184232 1.085703 2.107946 3.872069 3.426529 8 H 3.434426 2.164551 1.082517 3.379821 3.866421 9 H 3.804952 3.298645 2.090390 2.090393 3.298659 10 H 3.434398 3.866420 3.379844 1.082517 2.164538 11 H 2.184229 3.426547 3.872073 2.107937 1.085704 12 N 2.799765 2.393028 1.399635 1.399611 2.393025 6 7 8 9 10 6 H 0.000000 7 H 2.535954 0.000000 8 H 4.339461 2.483919 0.000000 9 H 4.887331 4.186915 2.378668 0.000000 10 H 4.339455 4.951338 4.222281 2.378722 0.000000 11 H 2.536009 4.345057 4.951337 4.186911 2.483855 12 N 3.882144 3.368274 2.113091 1.005187 2.113096 11 12 11 H 0.000000 12 N 3.368252 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 1.448588 0.000050 -0.000020 2 6 0 0.710140 1.215485 0.000010 3 6 0 -0.654642 1.213946 0.000023 4 6 0 -0.654548 -1.213989 0.000015 5 6 0 0.710249 -1.215418 0.000018 6 1 0 2.530967 0.000121 -0.000052 7 1 0 1.222716 2.172572 0.000052 8 1 0 -1.260442 2.111079 0.000070 9 1 0 -2.356364 -0.000085 0.000293 10 1 0 -1.260232 -2.111201 0.000054 11 1 0 1.222867 -2.172485 0.000067 12 7 0 -1.351177 -0.000063 -0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579356 5.5291789 2.7964082 ********************************************************************** 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 -- -14.36551 -10.20936 -10.20935 -10.17582 -10.17582 Alpha occ. eigenvalues -- -10.16120 -0.94619 -0.78381 -0.75245 -0.63551 Alpha occ. eigenvalues -- -0.61149 -0.55092 -0.47880 -0.45916 -0.43657 Alpha occ. eigenvalues -- -0.42462 -0.39718 -0.35339 -0.34261 -0.28180 Alpha occ. eigenvalues -- -0.26017 -0.10089 Alpha virt. eigenvalues -- 0.01147 0.07135 0.12950 0.13537 0.14307 Alpha virt. eigenvalues -- 0.15593 0.18189 0.19274 0.25867 0.28397 Alpha virt. eigenvalues -- 0.31399 0.32608 0.43878 0.47595 0.52951 Alpha virt. eigenvalues -- 0.52954 0.56051 0.56747 0.59571 0.60148 Alpha virt. eigenvalues -- 0.61525 0.62679 0.63252 0.65844 0.67227 Alpha virt. eigenvalues -- 0.70133 0.80279 0.82155 0.82289 0.83378 Alpha virt. eigenvalues -- 0.84448 0.84767 0.91643 0.92637 0.98412 Alpha virt. eigenvalues -- 0.99057 1.08383 1.11938 1.15088 1.16998 Alpha virt. eigenvalues -- 1.25568 1.26099 1.29478 1.40185 1.40251 Alpha virt. eigenvalues -- 1.41947 1.43613 1.45029 1.49597 1.71254 Alpha virt. eigenvalues -- 1.75450 1.77306 1.89686 1.89882 1.96085 Alpha virt. eigenvalues -- 1.97869 1.98289 1.98794 1.98842 2.02633 Alpha virt. eigenvalues -- 2.08750 2.10640 2.26991 2.31340 2.35613 Alpha virt. eigenvalues -- 2.36785 2.38024 2.40467 2.40672 2.44780 Alpha virt. eigenvalues -- 2.45041 2.45941 2.49262 2.49799 2.50512 Alpha virt. eigenvalues -- 2.58831 2.60762 2.61867 2.66433 2.78805 Alpha virt. eigenvalues -- 2.81094 2.82252 3.05273 3.05697 3.11764 Alpha virt. eigenvalues -- 3.24544 3.25653 3.26344 3.38607 3.50304 Alpha virt. eigenvalues -- 3.53185 3.94965 4.09822 4.18458 4.18695 Alpha virt. eigenvalues -- 4.36499 4.44997 4.78775 Beta occ. eigenvalues -- -14.35941 -10.20556 -10.20555 -10.17744 -10.17744 Beta occ. eigenvalues -- -10.15411 -0.93478 -0.77596 -0.74552 -0.62098 Beta occ. eigenvalues -- -0.61012 -0.54783 -0.47275 -0.45476 -0.43461 Beta occ. eigenvalues -- -0.42295 -0.37063 -0.35011 -0.34057 -0.25176 Beta occ. eigenvalues -- -0.24157 Beta virt. eigenvalues -- -0.00829 0.01878 0.07414 0.13155 0.14442 Beta virt. eigenvalues -- 0.16123 0.16326 0.18391 0.19672 0.26362 Beta virt. eigenvalues -- 0.28926 0.31607 0.32893 0.44032 0.48276 Beta virt. eigenvalues -- 0.53378 0.54256 0.56355 0.57303 0.60552 Beta virt. eigenvalues -- 0.60619 0.62872 0.63525 0.63828 0.66341 Beta virt. eigenvalues -- 0.67544 0.71693 0.82308 0.82388 0.82640 Beta virt. eigenvalues -- 0.83490 0.84511 0.85140 0.92052 0.92894 Beta virt. eigenvalues -- 0.99137 0.99232 1.08597 1.12338 1.15607 Beta virt. eigenvalues -- 1.17127 1.26211 1.27358 1.30548 1.41061 Beta virt. eigenvalues -- 1.41426 1.43201 1.44590 1.45145 1.50011 Beta virt. eigenvalues -- 1.71759 1.77099 1.77462 1.89911 1.90222 Beta virt. eigenvalues -- 1.96530 1.98806 1.98863 1.99133 2.00137 Beta virt. eigenvalues -- 2.03336 2.09688 2.11395 2.28957 2.32099 Beta virt. eigenvalues -- 2.35673 2.36981 2.38308 2.40646 2.40766 Beta virt. eigenvalues -- 2.45350 2.45523 2.45916 2.50221 2.50834 Beta virt. eigenvalues -- 2.51012 2.59024 2.61213 2.62865 2.67703 Beta virt. eigenvalues -- 2.79614 2.81212 2.82840 3.05367 3.05967 Beta virt. eigenvalues -- 3.12276 3.24581 3.25739 3.26503 3.38772 Beta virt. eigenvalues -- 3.50616 3.53255 3.95284 4.10576 4.18784 Beta virt. eigenvalues -- 4.19622 4.37658 4.45322 4.79368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981157 0.478297 -0.050934 -0.050938 0.478316 0.372313 2 C 0.478297 4.770138 0.611452 -0.033294 -0.009273 -0.042200 3 C -0.050934 0.611452 4.826453 -0.026890 -0.033295 0.005360 4 C -0.050938 -0.033294 -0.026890 4.826469 0.611439 0.005360 5 C 0.478316 -0.009273 -0.033295 0.611439 4.770129 -0.042199 6 H 0.372313 -0.042200 0.005360 0.005360 -0.042199 0.643937 7 H -0.036461 0.373135 -0.046031 0.000541 0.004765 -0.005966 8 H 0.003968 -0.033167 0.376446 0.003412 0.000431 -0.000165 9 H 0.000258 0.004349 -0.031478 -0.031478 0.004349 0.000014 10 H 0.003968 0.000431 0.003412 0.376446 -0.033168 -0.000165 11 H -0.036462 0.004765 0.000541 -0.046030 0.373135 -0.005966 12 N -0.029299 -0.019290 0.271148 0.271147 -0.019289 0.000115 7 8 9 10 11 12 1 C -0.036461 0.003968 0.000258 0.003968 -0.036462 -0.029299 2 C 0.373135 -0.033167 0.004349 0.000431 0.004765 -0.019290 3 C -0.046031 0.376446 -0.031478 0.003412 0.000541 0.271148 4 C 0.000541 0.003412 -0.031478 0.376446 -0.046030 0.271147 5 C 0.004765 0.000431 0.004349 -0.033168 0.373135 -0.019289 6 H -0.005966 -0.000165 0.000014 -0.000165 -0.005966 0.000115 7 H 0.631015 -0.005672 -0.000163 0.000015 -0.000182 0.004293 8 H -0.005672 0.614056 -0.005114 -0.000206 0.000015 -0.050573 9 H -0.000163 -0.005114 0.443841 -0.005114 -0.000163 0.363580 10 H 0.000015 -0.000206 -0.005114 0.614056 -0.005673 -0.050572 11 H -0.000182 0.000015 -0.000163 -0.005673 0.631018 0.004293 12 N 0.004293 -0.050573 0.363580 -0.050572 0.004293 6.798446 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.674680 -0.048009 -0.027264 -0.027267 -0.048010 0.004741 2 C -0.048009 -0.125853 0.039070 0.005625 0.000276 -0.000079 3 C -0.027264 0.039070 0.358127 0.016263 0.005625 -0.000112 4 C -0.027267 0.005625 0.016263 0.358190 0.039073 -0.000112 5 C -0.048010 0.000276 0.005625 0.039073 -0.125866 -0.000079 6 H 0.004741 -0.000079 -0.000112 -0.000112 -0.000079 -0.031812 7 H -0.000917 0.001306 -0.000909 -0.000014 -0.000020 0.000194 8 H 0.000105 -0.000781 0.002842 -0.000023 -0.000047 0.000004 9 H -0.000001 -0.000158 0.000100 0.000100 -0.000158 -0.000001 10 H 0.000105 -0.000047 -0.000023 0.002843 -0.000781 0.000004 11 H -0.000917 -0.000020 -0.000014 -0.000909 0.001306 0.000194 12 N 0.011636 -0.006522 -0.116064 -0.116079 -0.006522 -0.000032 7 8 9 10 11 12 1 C -0.000917 0.000105 -0.000001 0.000105 -0.000917 0.011636 2 C 0.001306 -0.000781 -0.000158 -0.000047 -0.000020 -0.006522 3 C -0.000909 0.002842 0.000100 -0.000023 -0.000014 -0.116064 4 C -0.000014 -0.000023 0.000100 0.002843 -0.000909 -0.116079 5 C -0.000020 -0.000047 -0.000158 -0.000781 0.001306 -0.006522 6 H 0.000194 0.000004 -0.000001 0.000004 0.000194 -0.000032 7 H 0.003880 0.000210 0.000000 0.000000 0.000002 0.000082 8 H 0.000210 -0.017316 0.000260 0.000008 0.000000 0.000040 9 H 0.000000 0.000260 -0.012041 0.000260 0.000000 0.000115 10 H 0.000000 0.000008 0.000260 -0.017319 0.000210 0.000040 11 H 0.000002 0.000000 0.000000 0.000210 0.003881 0.000082 12 N 0.000082 0.000040 0.000115 0.000040 0.000082 0.469778 Mulliken charges and spin densities: 1 2 1 C -0.114184 0.538883 2 C -0.105343 -0.135191 3 C 0.093815 0.277642 4 C 0.093816 0.277690 5 C -0.105339 -0.135203 6 H 0.069562 -0.027089 7 H 0.080710 0.003816 8 H 0.096570 -0.014697 9 H 0.257117 -0.011525 10 H 0.096569 -0.014700 11 H 0.080708 0.003817 12 N -0.544001 0.236556 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.044621 0.511795 2 C -0.024633 -0.131375 3 C 0.190385 0.262945 4 C 0.190386 0.262991 5 C -0.024631 -0.131387 12 N -0.286884 0.225031 Electronic spatial extent (au): = 461.2606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9482 Y= 0.0000 Z= 0.0007 Tot= 1.9482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6794 YY= -31.5800 ZZ= -39.2142 XY= 0.0001 XZ= -0.0017 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4785 YY= 1.5779 ZZ= -6.0563 XY= 0.0001 XZ= -0.0017 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9090 YYY= -0.0005 ZZZ= 0.0003 XYY= -2.3142 XXY= 0.0001 XXZ= 0.0037 XZZ= -2.1030 YZZ= -0.0001 YYZ= 0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -239.0261 YYYY= -270.6594 ZZZZ= -39.9018 XXXY= 0.0009 XXXZ= -0.0094 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -86.6897 XXZZ= -59.6736 YYZZ= -61.7088 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 2.136511508406D+02 E-N=-1.004341756836D+03 KE= 2.464166315227D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.05774 64.91411 23.16297 21.65302 2 C(13) -0.02467 -27.73366 -9.89606 -9.25095 3 C(13) 0.02461 27.66703 9.87228 9.22873 4 C(13) 0.02462 27.67218 9.87412 9.23044 5 C(13) -0.02467 -27.73563 -9.89676 -9.25161 6 H(1) -0.00848 -37.90972 -13.52713 -12.64532 7 H(1) 0.00114 5.11420 1.82487 1.70591 8 H(1) -0.00489 -21.87912 -7.80701 -7.29809 9 H(1) -0.00535 -23.92000 -8.53525 -7.97885 10 H(1) -0.00490 -21.88248 -7.80821 -7.29921 11 H(1) 0.00114 5.11497 1.82515 1.70617 12 N(14) 0.04462 14.41570 5.14388 4.80856 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.265360 -0.282095 0.547455 2 Atom 0.052473 0.040965 -0.093438 3 Atom -0.157572 -0.149290 0.306861 4 Atom -0.157595 -0.149314 0.306910 5 Atom 0.052477 0.040972 -0.093450 6 Atom 0.038696 -0.039507 0.000811 7 Atom 0.005002 0.001761 -0.006763 8 Atom -0.008282 0.011405 -0.003122 9 Atom 0.043641 -0.035268 -0.008374 10 Atom -0.008289 0.011410 -0.003122 11 Atom 0.005003 0.001760 -0.006763 12 Atom -0.342884 -0.346528 0.689412 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000030 0.000005 2 Atom -0.008688 -0.000004 0.000007 3 Atom 0.000781 0.000016 0.000004 4 Atom -0.000781 0.000011 -0.000007 5 Atom 0.008690 -0.000003 -0.000008 6 Atom 0.000005 0.000000 0.000000 7 Atom -0.000617 0.000000 0.000000 8 Atom -0.021212 -0.000001 0.000003 9 Atom 0.000001 -0.000017 0.000000 10 Atom 0.021213 -0.000001 -0.000003 11 Atom 0.000617 0.000000 0.000000 12 Atom 0.000000 0.000230 -0.000004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2821 -37.854 -13.507 -12.627 0.0000 1.0000 0.0000 1 C(13) Bbb -0.2654 -35.609 -12.706 -11.878 1.0000 0.0000 0.0000 Bcc 0.5475 73.463 26.213 24.505 0.0000 0.0000 1.0000 Baa -0.0934 -12.538 -4.474 -4.182 0.0000 0.0000 1.0000 2 C(13) Bbb 0.0363 4.871 1.738 1.625 0.4732 0.8810 0.0000 Bcc 0.0571 7.667 2.736 2.558 0.8810 -0.4732 0.0000 Baa -0.1576 -21.154 -7.548 -7.056 0.9957 -0.0930 0.0000 3 C(13) Bbb -0.1492 -20.023 -7.145 -6.679 0.0930 0.9957 0.0000 Bcc 0.3069 41.178 14.693 13.735 0.0000 0.0000 1.0000 Baa -0.1577 -21.158 -7.550 -7.057 0.9957 0.0931 0.0000 4 C(13) Bbb -0.1492 -20.027 -7.146 -6.680 -0.0931 0.9957 0.0000 Bcc 0.3069 41.184 14.696 13.738 0.0000 0.0000 1.0000 Baa -0.0934 -12.540 -4.475 -4.183 0.0000 0.0001 1.0000 5 C(13) Bbb 0.0363 4.871 1.738 1.625 -0.4733 0.8809 0.0000 Bcc 0.0571 7.669 2.736 2.558 0.8809 0.4733 0.0000 Baa -0.0395 -21.079 -7.522 -7.031 -0.0001 1.0000 0.0000 6 H(1) Bbb 0.0008 0.433 0.154 0.144 0.0000 0.0000 1.0000 Bcc 0.0387 20.647 7.367 6.887 1.0000 0.0001 0.0000 Baa -0.0068 -3.608 -1.288 -1.204 0.0000 0.0000 1.0000 7 H(1) Bbb 0.0016 0.879 0.314 0.293 0.1810 0.9835 0.0000 Bcc 0.0051 2.729 0.974 0.910 0.9835 -0.1810 0.0000 Baa -0.0218 -11.644 -4.155 -3.884 0.8429 0.5381 0.0000 8 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.0001 -0.0001 1.0000 Bcc 0.0249 13.310 4.749 4.440 -0.5381 0.8429 0.0001 Baa -0.0353 -18.817 -6.714 -6.277 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0084 -4.468 -1.594 -1.490 0.0003 0.0000 1.0000 Bcc 0.0436 23.285 8.309 7.767 1.0000 0.0000 -0.0003 Baa -0.0218 -11.646 -4.156 -3.885 0.8429 -0.5380 0.0000 10 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.0001 0.0001 1.0000 Bcc 0.0249 13.312 4.750 4.440 0.5380 0.8429 -0.0001 Baa -0.0068 -3.609 -1.288 -1.204 0.0000 0.0000 1.0000 11 H(1) Bbb 0.0016 0.878 0.313 0.293 -0.1808 0.9835 0.0000 Bcc 0.0051 2.730 0.974 0.911 0.9835 0.1808 0.0000 Baa -0.3465 -13.365 -4.769 -4.458 0.0001 1.0000 0.0000 12 N(14) Bbb -0.3429 -13.224 -4.719 -4.411 1.0000 -0.0001 -0.0002 Bcc 0.6894 26.589 9.488 8.869 0.0002 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|UB3LYP|6-31G(d,p)|C5H6N1(2)|SMC112 |15-Dec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||pyridine optimisation||0,2|C,0.0844499179,-1.7127445547,0. 000058352|C,1.5062737283,-1.6810773718,0.0004958235|C,2.1874403243,-0. 4984347613,-0.0000728809|C,0.0848512562,0.7156434373,-0.001524084|C,-0 .5988930755,-0.4655279806,-0.0009403055|H,-0.4567637898,-2.6500978444, 0.000486277|H,2.0787632845,-2.6035773268,0.0013251166|H,3.2672875845,- 0.422462506,0.0002490013|H,1.9871110957,1.5823335123,-0.0012486854|H,- 0.3892256178,1.6888306341,-0.0022754001|H,-1.6840425992,-0.4308357691, -0.0012416895|N,1.4844568111,0.7118506911,-0.0012225249||Version=EM64W -G09RevD.01|State=2-A|HF=-248.8477284|S2=0.770635|S2-1=0.|S2A=0.750278 |RMSD=4.418e-009|RMSF=5.811e-005|Dipole=0.3833048,0.6637743,-0.0000383 |Quadrupole=1.7123322,2.7903928,-4.5027249,0.9338614,0.001883,-0.00348 3|PG=C01 [X(C5H6N1)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 16:52:39 2014.