Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5380. 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 14-Nov-2013 ****************************************** %chk=E:\3rdyearlab\sp_pyridinium_opthigh.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt b3lyp/6-31g(d,p) geom=connectivity int=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; ------------------ pyridinium opthigh ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.7182 -1.21217 0. C 0.66578 -1.19342 0. C 0.66609 1.19326 0. C -0.71785 1.21238 0. C -1.419 0.00018 0. H -1.23685 -2.16068 0. H 1.26903 -2.09025 -0.00001 H 2.34261 -0.00031 0.00001 H 1.26966 2.08988 0. H -1.2363 2.161 0. H -2.50182 0.00036 0. N 1.31897 -0.0002 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 estimate D2E/DX2 ! ! R2 R(1,5) 1.4003 estimate D2E/DX2 ! ! R3 R(1,6) 1.081 estimate D2E/DX2 ! ! R4 R(2,7) 1.0808 estimate D2E/DX2 ! ! R5 R(2,12) 1.3603 estimate D2E/DX2 ! ! R6 R(3,4) 1.3841 estimate D2E/DX2 ! ! R7 R(3,9) 1.0808 estimate D2E/DX2 ! ! R8 R(3,12) 1.3604 estimate D2E/DX2 ! ! R9 R(4,5) 1.4004 estimate D2E/DX2 ! ! R10 R(4,10) 1.081 estimate D2E/DX2 ! ! R11 R(5,11) 1.0828 estimate D2E/DX2 ! ! R12 R(8,12) 1.0236 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.2538 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.4463 estimate D2E/DX2 ! ! A3 A(5,1,6) 121.2998 estimate D2E/DX2 ! ! A4 A(1,2,7) 123.1504 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.4734 estimate D2E/DX2 ! ! A6 A(7,2,12) 117.3762 estimate D2E/DX2 ! ! A7 A(4,3,9) 123.1558 estimate D2E/DX2 ! ! A8 A(4,3,12) 119.4722 estimate D2E/DX2 ! ! A9 A(9,3,12) 117.372 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2546 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.4491 estimate D2E/DX2 ! ! A12 A(5,4,10) 121.2962 estimate D2E/DX2 ! ! A13 A(1,5,4) 119.9241 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0397 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.0362 estimate D2E/DX2 ! ! A16 A(2,12,3) 122.6219 estimate D2E/DX2 ! ! A17 A(2,12,8) 118.6907 estimate D2E/DX2 ! ! A18 A(3,12,8) 118.6874 estimate D2E/DX2 ! ! D1 D(5,1,2,7) -180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,12) 0.0003 estimate D2E/DX2 ! ! D3 D(6,1,2,7) 0.0001 estimate D2E/DX2 ! ! D4 D(6,1,2,12) -179.9996 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9999 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -0.0001 estimate D2E/DX2 ! ! D9 D(1,2,12,3) -0.0006 estimate D2E/DX2 ! ! D10 D(1,2,12,8) 179.9994 estimate D2E/DX2 ! ! D11 D(7,2,12,3) 179.9996 estimate D2E/DX2 ! ! D12 D(7,2,12,8) -0.0003 estimate D2E/DX2 ! ! D13 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(9,3,4,10) -0.0003 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(12,3,4,10) 179.9997 estimate D2E/DX2 ! ! D17 D(4,3,12,2) 0.0005 estimate D2E/DX2 ! ! D18 D(4,3,12,8) -179.9996 estimate D2E/DX2 ! ! D19 D(9,3,12,2) -179.9995 estimate D2E/DX2 ! ! D20 D(9,3,12,8) 0.0004 estimate D2E/DX2 ! ! D21 D(3,4,5,1) -0.0003 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 179.9998 estimate D2E/DX2 ! ! D23 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,5,11) 0.0001 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 -0.718204 -1.212171 0.000000 2 6 0 0.665779 -1.193418 -0.000003 3 6 0 0.666087 1.193264 -0.000001 4 6 0 -0.717848 1.212376 -0.000002 5 6 0 -1.419004 0.000178 0.000002 6 1 0 -1.236853 -2.160680 0.000002 7 1 0 1.269032 -2.090251 -0.000005 8 1 0 2.342612 -0.000310 0.000010 9 1 0 1.269657 2.089882 -0.000004 10 1 0 -1.236297 2.160995 -0.000001 11 1 0 -2.501816 0.000360 0.000004 12 7 0 1.318972 -0.000195 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384110 0.000000 3 C 2.775316 2.386682 0.000000 4 C 2.424547 2.775296 1.384067 0.000000 5 C 1.400325 2.402289 2.402303 1.400373 0.000000 6 H 1.081049 2.134386 3.856180 3.412752 2.168522 7 H 2.172586 1.080844 3.338415 3.854223 3.405206 8 H 3.291991 2.057979 2.057998 3.291963 3.761616 9 H 3.854237 3.338372 1.080843 2.172600 3.405255 10 H 3.412722 3.856161 2.134378 1.081049 2.168528 11 H 2.156734 3.385080 3.385060 2.156739 1.082812 12 N 2.370437 1.360310 1.360369 2.370435 2.737976 6 7 8 9 10 6 H 0.000000 7 H 2.506875 0.000000 8 H 4.180881 2.349559 0.000000 9 H 4.934559 4.180133 2.349497 0.000000 10 H 4.321675 4.934548 4.180889 2.506963 0.000000 11 H 2.504042 4.311606 4.844428 4.311625 2.503973 12 N 3.346631 2.090653 1.023640 2.090659 3.346661 11 12 11 H 0.000000 12 N 3.820788 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718208 -1.212169 0.000000 2 6 0 0.665775 -1.193420 -0.000003 3 6 0 0.666091 1.193262 -0.000001 4 6 0 -0.717844 1.212378 -0.000002 5 6 0 -1.419004 0.000183 0.000002 6 1 0 -1.236860 -2.160676 0.000002 7 1 0 1.269025 -2.090255 -0.000005 8 1 0 2.342612 -0.000318 0.000010 9 1 0 1.269664 2.089878 -0.000004 10 1 0 -1.236290 2.160999 -0.000001 11 1 0 -2.501816 0.000368 0.000004 12 7 0 1.318972 -0.000199 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7649083 5.6335322 2.8492316 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.5303976054 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= 7.73D-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. Keep R1 ints in memory in canonical form, NReq=27367172. 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(RB3LYP) = -248.667811082 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 1-A. Alpha occ. eigenvalues -- -14.63766 -10.45859 -10.45857 -10.41834 -10.40804 Alpha occ. eigenvalues -- -10.40802 -1.20934 -1.02549 -0.99156 -0.86401 Alpha occ. eigenvalues -- -0.85768 -0.78868 -0.70557 -0.70018 -0.66603 Alpha occ. eigenvalues -- -0.65049 -0.63785 -0.57699 -0.57501 -0.50795 Alpha occ. eigenvalues -- -0.47852 Alpha virt. eigenvalues -- -0.25989 -0.22000 -0.12842 -0.07425 -0.06052 Alpha virt. eigenvalues -- -0.04235 -0.03709 -0.00483 0.01300 0.05948 Alpha virt. eigenvalues -- 0.07889 0.09844 0.10449 0.22845 0.25337 Alpha virt. eigenvalues -- 0.31111 0.31817 0.34326 0.35910 0.38422 Alpha virt. eigenvalues -- 0.38775 0.39847 0.40217 0.41020 0.43189 Alpha virt. eigenvalues -- 0.45738 0.49022 0.58981 0.60178 0.61345 Alpha virt. eigenvalues -- 0.62502 0.63364 0.64993 0.70288 0.72034 Alpha virt. eigenvalues -- 0.76194 0.78704 0.86564 0.89965 0.94704 Alpha virt. eigenvalues -- 0.95672 1.01922 1.05202 1.05458 1.16979 Alpha virt. eigenvalues -- 1.17271 1.19570 1.19616 1.22982 1.27555 Alpha virt. eigenvalues -- 1.49599 1.52300 1.55060 1.68155 1.68295 Alpha virt. eigenvalues -- 1.74185 1.75707 1.75978 1.76335 1.77321 Alpha virt. eigenvalues -- 1.81416 1.87006 1.90147 2.07033 2.07548 Alpha virt. eigenvalues -- 2.13579 2.15922 2.16072 2.19804 2.19908 Alpha virt. eigenvalues -- 2.20873 2.22807 2.22951 2.26381 2.26561 Alpha virt. eigenvalues -- 2.28055 2.36365 2.39551 2.39646 2.44586 Alpha virt. eigenvalues -- 2.57384 2.60489 2.61383 2.83620 2.84839 Alpha virt. eigenvalues -- 2.90172 3.02270 3.03924 3.04777 3.16913 Alpha virt. eigenvalues -- 3.28344 3.32117 3.75056 3.86514 3.94586 Alpha virt. eigenvalues -- 3.97882 4.13308 4.22007 4.57055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.780031 0.544656 -0.035255 -0.019767 0.513134 0.385142 2 C 0.544656 4.712200 -0.052815 -0.035254 -0.033814 -0.034548 3 C -0.035255 -0.052815 4.712207 0.544696 -0.033813 0.000272 4 C -0.019767 -0.035254 0.544696 4.780024 0.513101 0.003928 5 C 0.513134 -0.033814 -0.033813 0.513101 4.758565 -0.027114 6 H 0.385142 -0.034548 0.000272 0.003928 -0.027114 0.487864 7 H -0.025464 0.382282 0.002972 0.000153 0.003307 -0.003211 8 H 0.003705 -0.027061 -0.027059 0.003705 -0.000046 -0.000100 9 H 0.000153 0.002973 0.382282 -0.025461 0.003307 0.000009 10 H 0.003928 0.000272 -0.034548 0.385142 -0.027115 -0.000111 11 H -0.034038 0.004477 0.004477 -0.034039 0.381210 -0.004549 12 N -0.012813 0.356877 0.356849 -0.012814 -0.042570 0.003388 7 8 9 10 11 12 1 C -0.025464 0.003705 0.000153 0.003928 -0.034038 -0.012813 2 C 0.382282 -0.027061 0.002973 0.000272 0.004477 0.356877 3 C 0.002972 -0.027059 0.382282 -0.034548 0.004477 0.356849 4 C 0.000153 0.003705 -0.025461 0.385142 -0.034039 -0.012814 5 C 0.003307 -0.000046 0.003307 -0.027115 0.381210 -0.042570 6 H -0.003211 -0.000100 0.000009 -0.000111 -0.004549 0.003388 7 H 0.473316 -0.004450 -0.000127 0.000009 -0.000109 -0.040112 8 H -0.004450 0.356731 -0.004450 -0.000100 0.000013 0.354861 9 H -0.000127 -0.004450 0.473318 -0.003211 -0.000109 -0.040115 10 H 0.000009 -0.000100 -0.003211 0.487864 -0.004550 0.003388 11 H -0.000109 0.000013 -0.000109 -0.004550 0.496741 -0.000009 12 N -0.040112 0.354861 -0.040115 0.003388 -0.000009 6.553249 Mulliken charges: 1 1 C -0.103413 2 C 0.179758 3 C 0.179735 4 C -0.103415 5 C -0.008152 6 H 0.189030 7 H 0.211434 8 H 0.344251 9 H 0.211430 10 H 0.189032 11 H 0.190487 12 N -0.480178 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085617 2 C 0.391192 3 C 0.391166 4 C 0.085617 5 C 0.182336 12 N -0.135927 Electronic spatial extent (au): = 434.6244 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8570 Y= -0.0003 Z= 0.0000 Tot= 1.8570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6958 YY= -20.4582 ZZ= -35.4358 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5008 YY= 3.7384 ZZ= -11.2392 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.3871 YYY= -0.0022 ZZZ= 0.0000 XYY= 2.8284 XXY= -0.0003 XXZ= 0.0001 XZZ= 1.7115 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.3363 YYYY= -204.3807 ZZZZ= -34.0609 XXXY= -0.0035 XXXZ= 0.0002 YYYX= -0.0018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.2379 XXZZ= -51.7145 YYZZ= -53.8808 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.155303976054D+02 E-N=-9.975679410793D+02 KE= 2.461454058689D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000328869 0.003631146 -0.000000132 2 6 0.001586499 0.006038539 0.000000793 3 6 0.001623363 -0.006071217 0.000000144 4 6 0.000292688 -0.003648279 0.000000301 5 6 0.003733525 0.000020651 -0.000000235 6 1 -0.000572465 -0.001695559 -0.000000160 7 1 0.002343209 -0.000465421 0.000000087 8 1 -0.005859397 -0.000001976 -0.000000332 9 1 0.002337550 0.000468651 0.000000226 10 1 -0.000568284 0.001697453 -0.000000183 11 1 -0.001652713 -0.000002045 0.000000080 12 7 -0.003592843 0.000028056 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071217 RMS 0.002278375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007641260 RMS 0.001926646 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 --- 0.02084 0.02122 0.02175 0.02194 0.02216 Eigenvalues --- 0.02236 0.02240 0.02263 0.02268 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35657 0.35868 Eigenvalues --- 0.35868 0.35893 0.35893 0.42595 0.43214 Eigenvalues --- 0.43762 0.46459 0.48362 0.50833 0.52426 RFO step: Lambda=-4.89490345D-04 EMin= 2.08413941D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826151 RMS(Int)= 0.00004319 Iteration 2 RMS(Cart)= 0.00005395 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61559 -0.00080 0.00000 -0.00166 -0.00166 2.61393 R2 2.64623 -0.00174 0.00000 -0.00302 -0.00303 2.64321 R3 2.04289 0.00176 0.00000 0.00491 0.00491 2.04779 R4 2.04250 0.00169 0.00000 0.00471 0.00471 2.04721 R5 2.57061 -0.00761 0.00000 -0.01508 -0.01507 2.55554 R6 2.61551 -0.00078 0.00000 -0.00162 -0.00162 2.61389 R7 2.04250 0.00169 0.00000 0.00471 0.00471 2.04721 R8 2.57072 -0.00764 0.00000 -0.01514 -0.01513 2.55559 R9 2.64632 -0.00176 0.00000 -0.00307 -0.00307 2.64325 R10 2.04289 0.00176 0.00000 0.00491 0.00491 2.04779 R11 2.04622 0.00165 0.00000 0.00463 0.00463 2.05085 R12 1.93440 -0.00586 0.00000 -0.01337 -0.01337 1.92103 A1 2.08137 -0.00079 0.00000 -0.00194 -0.00195 2.07942 A2 2.08473 0.00008 0.00000 -0.00101 -0.00101 2.08373 A3 2.11708 0.00071 0.00000 0.00295 0.00296 2.12004 A4 2.14938 0.00188 0.00000 0.01230 0.01229 2.16167 A5 2.08521 -0.00032 0.00000 -0.00315 -0.00315 2.08206 A6 2.04860 -0.00156 0.00000 -0.00914 -0.00915 2.03945 A7 2.14947 0.00187 0.00000 0.01225 0.01224 2.16172 A8 2.08518 -0.00032 0.00000 -0.00314 -0.00314 2.08205 A9 2.04853 -0.00155 0.00000 -0.00910 -0.00911 2.03942 A10 2.08139 -0.00079 0.00000 -0.00195 -0.00196 2.07943 A11 2.08478 0.00007 0.00000 -0.00103 -0.00103 2.08375 A12 2.11702 0.00072 0.00000 0.00298 0.00298 2.12000 A13 2.09307 -0.00067 0.00000 0.00028 0.00027 2.09334 A14 2.09509 0.00033 0.00000 -0.00016 -0.00015 2.09494 A15 2.09503 0.00034 0.00000 -0.00013 -0.00012 2.09491 A16 2.14016 0.00290 0.00000 0.00990 0.00992 2.15007 A17 2.07154 -0.00145 0.00000 -0.00497 -0.00497 2.06657 A18 2.07149 -0.00145 0.00000 -0.00494 -0.00494 2.06654 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.007641 0.000450 NO RMS Force 0.001927 0.000300 NO Maximum Displacement 0.033216 0.001800 NO RMS Displacement 0.008278 0.001200 NO Predicted change in Energy=-2.451527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718067 -1.210870 0.000000 2 6 0 0.665001 -1.189620 0.000002 3 6 0 0.665319 1.189450 0.000000 4 6 0 -0.717722 1.211070 0.000000 5 6 0 -1.417903 0.000187 0.000000 6 1 0 -1.235278 -2.163120 0.000000 7 1 0 1.282266 -2.079904 0.000001 8 1 0 2.325035 -0.000316 0.000001 9 1 0 1.282860 2.079541 -0.000001 10 1 0 -1.234703 2.163445 0.000000 11 1 0 -2.503164 0.000354 0.000001 12 7 0 1.308472 -0.000188 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383232 0.000000 3 C 2.770433 2.379071 0.000000 4 C 2.421940 2.770422 1.383211 0.000000 5 C 1.398724 2.398777 2.398783 1.398746 0.000000 6 H 1.083645 2.135126 3.853829 3.413652 2.171002 7 H 2.180952 1.083338 3.327056 3.851035 3.408473 8 H 3.275043 2.042096 2.042107 3.275031 3.742937 9 H 3.851041 3.327036 1.083337 2.180957 3.408494 10 H 3.413637 3.853820 2.135123 1.083645 2.171002 11 H 2.157229 3.384274 3.384263 2.157228 1.085261 12 N 2.360638 1.352333 1.352363 2.360638 2.726375 6 7 8 9 10 6 H 0.000000 7 H 2.518919 0.000000 8 H 4.165759 2.326382 0.000000 9 H 4.933680 4.159445 2.326357 0.000000 10 H 4.326565 4.933675 4.165765 2.518961 0.000000 11 H 2.507619 4.319370 4.828199 4.319375 2.507580 12 N 3.339003 2.079882 1.016563 2.079886 3.339019 11 12 11 H 0.000000 12 N 3.811636 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716470 -1.210936 0.000000 2 6 0 0.666597 -1.189559 0.000001 3 6 0 0.666696 1.189512 0.000000 4 6 0 -0.716347 1.211005 0.000000 5 6 0 -1.416416 0.000058 0.000000 6 1 0 -1.233594 -2.163233 -0.000001 7 1 0 1.283943 -2.079787 0.000000 8 1 0 2.326521 -0.000103 0.000001 9 1 0 1.284156 2.079659 -0.000001 10 1 0 -1.233415 2.163333 -0.000001 11 1 0 -2.501678 0.000126 0.000001 12 7 0 1.309958 -0.000067 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7886177 5.6631209 2.8625908 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.0148594772 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= 7.62D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\sp_pyridinium_opthigh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 Ang= 0.01 deg. 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 canonical form, NReq=27367172. 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(RB3LYP) = -248.668058316 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000731407 -0.000264334 0.000000073 2 6 0.000646199 -0.000341024 -0.000000337 3 6 0.000665794 0.000323397 -0.000000144 4 6 -0.000748388 0.000256903 -0.000000042 5 6 0.000412188 0.000009345 0.000000071 6 1 0.000000927 0.000065626 0.000000043 7 1 0.000047646 0.000102587 0.000000076 8 1 0.000249962 -0.000001139 -0.000000064 9 1 0.000045309 -0.000100475 0.000000036 10 1 0.000002960 -0.000064565 0.000000039 11 1 0.000042639 -0.000001309 -0.000000059 12 7 -0.000633831 0.000014987 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748388 RMS 0.000287824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515339 RMS 0.000152370 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= -2.47D-04 DEPred=-2.45D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 5.0454D-01 1.1365D-01 Trust test= 1.01D+00 RLast= 3.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02084 0.02122 0.02175 0.02194 0.02216 Eigenvalues --- 0.02236 0.02240 0.02263 0.02269 0.15677 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.21262 0.22000 0.22055 0.35672 0.35868 Eigenvalues --- 0.35880 0.35893 0.36043 0.42548 0.43205 Eigenvalues --- 0.44203 0.46458 0.48121 0.52431 0.52826 RFO step: Lambda=-4.26508543D-06 EMin= 2.08413941D-02 Quartic linear search produced a step of 0.00478. Iteration 1 RMS(Cart)= 0.00073465 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61393 0.00051 -0.00001 0.00104 0.00104 2.61496 R2 2.64321 0.00007 -0.00001 0.00014 0.00013 2.64333 R3 2.04779 -0.00006 0.00002 -0.00014 -0.00012 2.04767 R4 2.04721 -0.00006 0.00002 -0.00014 -0.00012 2.04709 R5 2.55554 0.00011 -0.00007 0.00015 0.00008 2.55562 R6 2.61389 0.00052 -0.00001 0.00106 0.00106 2.61495 R7 2.04721 -0.00006 0.00002 -0.00014 -0.00012 2.04709 R8 2.55559 0.00009 -0.00007 0.00012 0.00005 2.55564 R9 2.64325 0.00006 -0.00001 0.00012 0.00011 2.64335 R10 2.04779 -0.00006 0.00002 -0.00014 -0.00012 2.04767 R11 2.05085 -0.00004 0.00002 -0.00010 -0.00008 2.05077 R12 1.92103 0.00025 -0.00006 0.00052 0.00046 1.92148 A1 2.07942 -0.00018 -0.00001 -0.00085 -0.00086 2.07856 A2 2.08373 0.00012 0.00000 0.00062 0.00061 2.08434 A3 2.12004 0.00006 0.00001 0.00024 0.00025 2.12029 A4 2.16167 0.00019 0.00006 0.00107 0.00113 2.16280 A5 2.08206 -0.00018 -0.00002 -0.00081 -0.00083 2.08123 A6 2.03945 -0.00001 -0.00004 -0.00026 -0.00031 2.03915 A7 2.16172 0.00018 0.00006 0.00105 0.00111 2.16282 A8 2.08205 -0.00018 -0.00001 -0.00080 -0.00082 2.08123 A9 2.03942 -0.00001 -0.00004 -0.00024 -0.00029 2.03913 A10 2.07943 -0.00018 -0.00001 -0.00086 -0.00087 2.07856 A11 2.08375 0.00012 0.00000 0.00060 0.00060 2.08435 A12 2.12000 0.00006 0.00001 0.00026 0.00027 2.12027 A13 2.09334 0.00037 0.00000 0.00166 0.00166 2.09500 A14 2.09494 -0.00019 0.00000 -0.00084 -0.00084 2.09410 A15 2.09491 -0.00018 0.00000 -0.00082 -0.00082 2.09408 A16 2.15007 0.00035 0.00005 0.00167 0.00171 2.15179 A17 2.06657 -0.00018 -0.00002 -0.00084 -0.00086 2.06571 A18 2.06654 -0.00017 -0.00002 -0.00083 -0.00085 2.06569 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000515 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.002218 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-2.139494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718440 -1.211507 0.000001 2 6 0 0.665176 -1.190204 0.000000 3 6 0 0.665500 1.190026 0.000000 4 6 0 -0.718100 1.211705 0.000000 5 6 0 -1.417302 0.000191 0.000000 6 1 0 -1.236172 -2.163401 0.000001 7 1 0 1.283440 -2.079718 0.000000 8 1 0 2.324452 -0.000319 0.000001 9 1 0 1.284023 2.079359 0.000000 10 1 0 -1.235585 2.163733 0.000000 11 1 0 -2.502521 0.000349 0.000001 12 7 0 1.307646 -0.000184 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383780 0.000000 3 C 2.771760 2.380231 0.000000 4 C 2.423212 2.771754 1.383770 0.000000 5 C 1.398792 2.398698 2.398702 1.398803 0.000000 6 H 1.083581 2.135939 3.855104 3.414636 2.171160 7 H 2.182043 1.083275 3.327623 3.852223 3.408816 8 H 3.275083 2.041819 2.041824 3.275076 3.741754 9 H 3.852227 3.327614 1.083274 2.182045 3.408826 10 H 3.414628 3.855099 2.135937 1.083581 2.171160 11 H 2.156743 3.384039 3.384034 2.156743 1.085219 12 N 2.360578 1.352374 1.352388 2.360577 2.724948 6 7 8 9 10 6 H 0.000000 7 H 2.521001 0.000000 8 H 4.166169 2.325426 0.000000 9 H 4.934814 4.159076 2.325414 0.000000 10 H 4.327134 4.934811 4.166171 2.521020 0.000000 11 H 2.507081 4.319742 4.826972 4.319745 2.507061 12 N 3.339239 2.079675 1.016806 2.079677 3.339246 11 12 11 H 0.000000 12 N 3.810167 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716741 -1.211578 0.000000 2 6 0 0.666872 -1.190137 0.000000 3 6 0 0.666958 1.190093 0.000000 4 6 0 -0.716644 1.211634 0.000000 5 6 0 -1.415724 0.000050 0.000000 6 1 0 -1.234378 -2.163524 0.000001 7 1 0 1.285225 -2.079589 0.000000 8 1 0 2.326029 -0.000086 0.000001 9 1 0 1.285393 2.079488 0.000000 10 1 0 -1.234224 2.163610 0.000000 11 1 0 -2.500943 0.000100 0.000000 12 7 0 1.309224 -0.000053 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7839130 5.6648738 2.8618873 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9893943829 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= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\sp_pyridinium_opthigh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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(RB3LYP) = -248.668060807 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000110691 -0.000030146 -0.000000029 2 6 0.000049275 -0.000074766 0.000000077 3 6 0.000058272 0.000066537 0.000000011 4 6 -0.000118938 0.000026754 0.000000009 5 6 0.000154058 0.000004420 -0.000000011 6 1 -0.000010826 0.000040124 -0.000000010 7 1 0.000010284 0.000036601 -0.000000006 8 1 0.000058004 -0.000000543 -0.000000036 9 1 0.000009200 -0.000035598 0.000000009 10 1 -0.000009846 -0.000039611 -0.000000009 11 1 -0.000009123 -0.000000604 0.000000006 12 7 -0.000079669 0.000006832 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154058 RMS 0.000048204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086492 RMS 0.000028388 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= -2.49D-06 DEPred=-2.14D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-03 DXNew= 5.0454D-01 1.2533D-02 Trust test= 1.16D+00 RLast= 4.18D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02084 0.02122 0.02175 0.02194 0.02216 Eigenvalues --- 0.02236 0.02240 0.02263 0.02269 0.14273 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16071 Eigenvalues --- 0.19656 0.22000 0.22057 0.35693 0.35868 Eigenvalues --- 0.35876 0.35893 0.35928 0.42758 0.43212 Eigenvalues --- 0.44006 0.46455 0.48184 0.52404 0.52439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.33870754D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19793 -0.19793 Iteration 1 RMS(Cart)= 0.00020779 RMS(Int)= 0.00000003 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 2.61496 0.00005 0.00020 -0.00007 0.00014 2.61510 R2 2.64333 -0.00005 0.00003 -0.00016 -0.00013 2.64320 R3 2.04767 -0.00003 -0.00002 -0.00007 -0.00009 2.04758 R4 2.04709 -0.00002 -0.00002 -0.00005 -0.00007 2.04702 R5 2.55562 0.00003 0.00002 0.00004 0.00005 2.55567 R6 2.61495 0.00006 0.00021 -0.00006 0.00015 2.61510 R7 2.04709 -0.00002 -0.00002 -0.00005 -0.00007 2.04702 R8 2.55564 0.00002 0.00001 0.00003 0.00004 2.55568 R9 2.64335 -0.00005 0.00002 -0.00017 -0.00015 2.64321 R10 2.04767 -0.00003 -0.00002 -0.00007 -0.00009 2.04758 R11 2.05077 0.00001 -0.00002 0.00005 0.00004 2.05080 R12 1.92148 0.00006 0.00009 0.00005 0.00014 1.92163 A1 2.07856 -0.00003 -0.00017 -0.00004 -0.00021 2.07835 A2 2.08434 0.00005 0.00012 0.00020 0.00032 2.08466 A3 2.12029 -0.00001 0.00005 -0.00016 -0.00011 2.12018 A4 2.16280 0.00004 0.00022 0.00011 0.00034 2.16314 A5 2.08123 -0.00003 -0.00016 0.00000 -0.00016 2.08107 A6 2.03915 -0.00002 -0.00006 -0.00012 -0.00018 2.03897 A7 2.16282 0.00004 0.00022 0.00010 0.00032 2.16315 A8 2.08123 -0.00003 -0.00016 0.00001 -0.00015 2.08107 A9 2.03913 -0.00001 -0.00006 -0.00011 -0.00017 2.03897 A10 2.07856 -0.00003 -0.00017 -0.00004 -0.00021 2.07835 A11 2.08435 0.00004 0.00012 0.00020 0.00032 2.08467 A12 2.12027 -0.00001 0.00005 -0.00016 -0.00010 2.12017 A13 2.09500 0.00009 0.00033 0.00012 0.00045 2.09545 A14 2.09410 -0.00004 -0.00017 -0.00007 -0.00023 2.09387 A15 2.09408 -0.00004 -0.00016 -0.00006 -0.00022 2.09386 A16 2.15179 0.00004 0.00034 -0.00005 0.00029 2.15207 A17 2.06571 -0.00002 -0.00017 0.00002 -0.00015 2.06556 A18 2.06569 -0.00002 -0.00017 0.00003 -0.00014 2.06555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000086 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.056565D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3524 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3838 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3524 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0836 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0852 -DE/DX = 0.0 ! ! R12 R(8,12) 1.0168 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 119.0926 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.4237 -DE/DX = 0.0 ! ! A3 A(5,1,6) 121.4836 -DE/DX = 0.0 ! ! A4 A(1,2,7) 123.9195 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2459 -DE/DX = 0.0 ! ! A6 A(7,2,12) 116.8346 -DE/DX = 0.0 ! ! A7 A(4,3,9) 123.9207 -DE/DX = 0.0 ! ! A8 A(4,3,12) 119.2456 -DE/DX = 0.0 ! ! A9 A(9,3,12) 116.8338 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0929 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.4244 -DE/DX = 0.0 ! ! A12 A(5,4,10) 121.4827 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.0347 -DE/DX = 0.0001 ! ! A14 A(1,5,11) 119.9831 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.9822 -DE/DX = 0.0 ! ! A16 A(2,12,3) 123.2883 -DE/DX = 0.0 ! ! A17 A(2,12,8) 118.3562 -DE/DX = 0.0 ! ! A18 A(3,12,8) 118.3555 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,12) 180.0 -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(1,2,12,3) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,12,8) -180.0001 -DE/DX = 0.0 ! ! D11 D(7,2,12,3) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,12,8) 0.0 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,10) -180.0 -DE/DX = 0.0 ! ! D17 D(4,3,12,2) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,12,8) 180.0001 -DE/DX = 0.0 ! ! D19 D(9,3,12,2) 180.0 -DE/DX = 0.0 ! ! D20 D(9,3,12,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -180.0 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718440 -1.211507 0.000001 2 6 0 0.665176 -1.190204 0.000000 3 6 0 0.665500 1.190026 0.000000 4 6 0 -0.718100 1.211705 0.000000 5 6 0 -1.417302 0.000191 0.000000 6 1 0 -1.236172 -2.163401 0.000001 7 1 0 1.283440 -2.079718 0.000000 8 1 0 2.324452 -0.000319 0.000001 9 1 0 1.284023 2.079359 0.000000 10 1 0 -1.235585 2.163733 0.000000 11 1 0 -2.502521 0.000349 0.000001 12 7 0 1.307646 -0.000184 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383780 0.000000 3 C 2.771760 2.380231 0.000000 4 C 2.423212 2.771754 1.383770 0.000000 5 C 1.398792 2.398698 2.398702 1.398803 0.000000 6 H 1.083581 2.135939 3.855104 3.414636 2.171160 7 H 2.182043 1.083275 3.327623 3.852223 3.408816 8 H 3.275083 2.041819 2.041824 3.275076 3.741754 9 H 3.852227 3.327614 1.083274 2.182045 3.408826 10 H 3.414628 3.855099 2.135937 1.083581 2.171160 11 H 2.156743 3.384039 3.384034 2.156743 1.085219 12 N 2.360578 1.352374 1.352388 2.360577 2.724948 6 7 8 9 10 6 H 0.000000 7 H 2.521001 0.000000 8 H 4.166169 2.325426 0.000000 9 H 4.934814 4.159076 2.325414 0.000000 10 H 4.327134 4.934811 4.166171 2.521020 0.000000 11 H 2.507081 4.319742 4.826972 4.319745 2.507061 12 N 3.339239 2.079675 1.016806 2.079677 3.339246 11 12 11 H 0.000000 12 N 3.810167 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716741 -1.211578 0.000000 2 6 0 0.666872 -1.190137 0.000000 3 6 0 0.666958 1.190093 0.000000 4 6 0 -0.716644 1.211634 0.000000 5 6 0 -1.415724 0.000050 0.000000 6 1 0 -1.234378 -2.163524 0.000001 7 1 0 1.285225 -2.079589 0.000000 8 1 0 2.326029 -0.000086 0.000001 9 1 0 1.285393 2.079488 0.000000 10 1 0 -1.234224 2.163610 0.000000 11 1 0 -2.500943 0.000100 0.000000 12 7 0 1.309224 -0.000053 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7839130 5.6648738 2.8618873 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41810 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02631 -0.99320 -0.86410 Alpha occ. eigenvalues -- -0.85980 -0.79012 -0.70595 -0.69954 -0.66587 Alpha occ. eigenvalues -- -0.65082 -0.64063 -0.57735 -0.57436 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25843 -0.22032 -0.12815 -0.07316 -0.05982 Alpha virt. eigenvalues -- -0.04344 -0.03531 -0.00496 0.01203 0.06132 Alpha virt. eigenvalues -- 0.08174 0.09929 0.10524 0.22784 0.25362 Alpha virt. eigenvalues -- 0.31051 0.32157 0.34494 0.36217 0.38379 Alpha virt. eigenvalues -- 0.38786 0.39755 0.40259 0.41019 0.43123 Alpha virt. eigenvalues -- 0.45705 0.49003 0.59051 0.60568 0.61126 Alpha virt. eigenvalues -- 0.62267 0.63203 0.64877 0.70352 0.71889 Alpha virt. eigenvalues -- 0.76130 0.78773 0.86490 0.90180 0.94548 Alpha virt. eigenvalues -- 0.96116 1.01904 1.05306 1.05607 1.17125 Alpha virt. eigenvalues -- 1.17291 1.19583 1.19716 1.22936 1.27451 Alpha virt. eigenvalues -- 1.49182 1.52412 1.55297 1.67952 1.68146 Alpha virt. eigenvalues -- 1.74585 1.75803 1.76371 1.76530 1.77671 Alpha virt. eigenvalues -- 1.81695 1.87607 1.91153 2.06895 2.08217 Alpha virt. eigenvalues -- 2.13633 2.15859 2.16477 2.19599 2.20165 Alpha virt. eigenvalues -- 2.20809 2.22540 2.22919 2.26428 2.26486 Alpha virt. eigenvalues -- 2.27920 2.36177 2.39374 2.39829 2.45314 Alpha virt. eigenvalues -- 2.57583 2.60419 2.61729 2.83165 2.85810 Alpha virt. eigenvalues -- 2.90807 3.03111 3.03175 3.04314 3.17189 Alpha virt. eigenvalues -- 3.28350 3.32187 3.75446 3.86423 3.94834 Alpha virt. eigenvalues -- 3.98244 4.13672 4.22305 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781500 0.544396 -0.035873 -0.018851 0.514029 0.384653 2 C 0.544396 4.712192 -0.053572 -0.035872 -0.034424 -0.034454 3 C -0.035873 -0.053572 4.712193 0.544405 -0.034424 0.000293 4 C -0.018851 -0.035872 0.544405 4.781499 0.514021 0.003883 5 C 0.514029 -0.034424 -0.034424 0.514021 4.757744 -0.026774 6 H 0.384653 -0.034454 0.000293 0.003883 -0.026774 0.487347 7 H -0.024928 0.382042 0.003087 0.000146 0.003234 -0.003084 8 H 0.003910 -0.027771 -0.027771 0.003910 -0.000052 -0.000105 9 H 0.000146 0.003087 0.382043 -0.024928 0.003234 0.000009 10 H 0.003883 0.000293 -0.034454 0.384653 -0.026774 -0.000109 11 H -0.034057 0.004483 0.004483 -0.034058 0.381142 -0.004560 12 N -0.013199 0.360829 0.360822 -0.013200 -0.042663 0.003386 7 8 9 10 11 12 1 C -0.024928 0.003910 0.000146 0.003883 -0.034057 -0.013199 2 C 0.382042 -0.027771 0.003087 0.000293 0.004483 0.360829 3 C 0.003087 -0.027771 0.382043 -0.034454 0.004483 0.360822 4 C 0.000146 0.003910 -0.024928 0.384653 -0.034058 -0.013200 5 C 0.003234 -0.000052 0.003234 -0.026774 0.381142 -0.042663 6 H -0.003084 -0.000105 0.000009 -0.000109 -0.004560 0.003386 7 H 0.473733 -0.004805 -0.000135 0.000009 -0.000107 -0.040616 8 H -0.004805 0.358349 -0.004805 -0.000105 0.000013 0.357198 9 H -0.000135 -0.004805 0.473733 -0.003084 -0.000107 -0.040616 10 H 0.000009 -0.000105 -0.003084 0.487347 -0.004560 0.003386 11 H -0.000107 0.000013 -0.000107 -0.004560 0.496687 -0.000012 12 N -0.040616 0.357198 -0.040616 0.003386 -0.000012 6.537285 Mulliken charges: 1 1 C -0.105608 2 C 0.178773 3 C 0.178768 4 C -0.105609 5 C -0.008294 6 H 0.189515 7 H 0.211425 8 H 0.342036 9 H 0.211424 10 H 0.189515 11 H 0.190653 12 N -0.472599 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083907 2 C 0.390198 3 C 0.390192 4 C 0.083906 5 C 0.182360 12 N -0.130563 Electronic spatial extent (au): = 433.1658 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8720 Y= -0.0001 Z= 0.0000 Tot= 1.8720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7603 YY= -20.5272 ZZ= -35.4044 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4703 YY= 3.7034 ZZ= -11.1737 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2083 YYY= -0.0006 ZZZ= 0.0000 XYY= 2.8395 XXY= -0.0001 XXZ= 0.0000 XZZ= 1.7584 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.5988 YYYY= -204.3789 ZZZZ= -34.0051 XXXY= -0.0009 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7035 XXZZ= -51.4887 YYZZ= -53.7569 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 2.159893943829D+02 E-N=-9.985020767297D+02 KE= 2.461911978615D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|SJP21 1|14-Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafin e||pyridinium opthigh||1,1|C,-0.7184396832,-1.2115072038,0.0000006083| C,0.665175984,-1.1902040784,0.000000252|C,0.6654995425,1.1900264312,0. 000000071|C,-0.7181002767,1.2117047271,0.0000000228|C,-1.4173017428,0. 0001907852,0.0000004868|H,-1.2361717016,-2.1634010639,0.0000009653|H,1 .2834397979,-2.0797175192,0.0000004892|H,2.3244518435,-0.0003187725,0. 0000012383|H,1.2840228486,2.0793587236,-0.0000001048|H,-1.2355853197,2 .1637329991,-0.0000000876|H,-2.5025206008,0.0003488333,0.0000006461|N, 1.3076463081,-0.0001838619,0.0000004236||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-248.6680608|RMSD=8.379e-009|RMSF=4.820e-005|Dipole=0.736518, -0.0001092,0.0000005|Quadrupole=5.5540149,2.7533871,-8.307402,-0.00040 69,0.0000018,-0.0000021|PG=C01 [X(C5H6N1)]||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 17:27:59 2013.