Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66149/Gau-9867.inp -scrdir=/home/scan-user-1/run/66149/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2950142.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- ahl10 pyridinium OPT FREQ ------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14063 -0.1875 0. C 1.25454 -0.1875 0. C 1.95207 1.02025 0. C 1.25442 2.22876 -0.0012 C -0.14041 2.22868 -0.00168 H -0.69038 -1.13982 0.00045 H 1.80404 -1.14001 0.00132 H 3.05175 1.02033 0.00063 H 1.80462 3.1809 -0.00126 H -0.69053 3.18096 -0.00263 H -1.93761 1.02066 -0.00086 N -0.83801 1.02048 -0.00068 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(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3948 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9985 estimate D2E/DX2 ! ! A3 A(6,1,12) 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(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,10) 120.0113 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0047 estimate D2E/DX2 ! ! A15 A(10,5,12) 119.984 estimate D2E/DX2 ! ! A16 A(1,12,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,12,11) 120.008 estimate D2E/DX2 ! ! A18 A(5,12,11) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0323 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 179.9532 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,12,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,12,5) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,12,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,10) -179.9995 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0131 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0311 estimate D2E/DX2 ! ! D20 D(9,4,5,12) -179.9563 estimate D2E/DX2 ! ! D21 D(4,5,12,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 179.9881 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 179.975 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 0.0007 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 -0.140625 -0.187500 0.000000 2 6 0 1.254535 -0.187500 0.000000 3 6 0 1.952073 1.020251 0.000000 4 6 0 1.254419 2.228760 -0.001199 5 6 0 -0.140406 2.228682 -0.001678 6 1 0 -0.690384 -1.139817 0.000450 7 1 0 1.804043 -1.140013 0.001315 8 1 0 3.051753 1.020331 0.000634 9 1 0 1.804619 3.180903 -0.001258 10 1 0 -0.690528 3.180963 -0.002631 11 1 0 -1.937611 1.020659 -0.000862 12 7 0 -0.838007 1.020476 -0.000682 --------------------------------------------------------------------- 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 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 3.413102 7 H 2.165414 1.099655 2.165330 3.413316 3.889601 8 H 3.413229 2.165375 1.099680 2.165806 3.413209 9 H 3.889745 3.413024 2.165678 1.099680 2.165606 10 H 3.413055 3.889707 3.413506 2.165528 1.099761 11 H 2.165365 3.413128 3.889684 3.412999 2.165471 12 N 1.394829 2.416183 2.790080 2.416236 1.395138 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 2.165331 3.412938 3.889760 3.413344 2.165516 11 12 11 H 0.000000 12 N 1.099604 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 -0.664571 -1.208358 -0.000005 2 6 0 0.730589 -1.207656 -0.000366 3 6 0 1.427519 0.000445 0.000197 4 6 0 0.729257 1.208603 -0.000077 5 6 0 -0.665568 1.207824 -0.000195 6 1 0 -1.213851 -2.160952 0.000001 7 1 0 1.280576 -2.159894 0.000220 8 1 0 2.527199 0.001078 0.000547 9 1 0 1.278978 2.161023 0.000308 10 1 0 -1.216169 2.159829 -0.000419 11 1 0 -2.462165 -0.001103 0.000343 12 7 0 -1.362561 -0.000733 0.000238 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865083 5.4531345 2.7836885 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7651038180 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634389. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657098543 A.U. after 13 cycles Convg = 0.8079D-08 -V/T = 2.0120 ********************************************************************** 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 -- -14.64384 -10.46355 -10.46348 -10.41719 -10.40886 Alpha occ. eigenvalues -- -10.40882 -1.18603 -1.02068 -0.98087 -0.85708 Alpha occ. eigenvalues -- -0.84557 -0.77225 -0.70194 -0.69249 -0.66052 Alpha occ. eigenvalues -- -0.64268 -0.62501 -0.57136 -0.57048 -0.50636 Alpha occ. eigenvalues -- -0.47441 Alpha virt. eigenvalues -- -0.26304 -0.21941 -0.14688 -0.07581 -0.07432 Alpha virt. eigenvalues -- -0.05105 -0.04596 -0.01215 0.01193 0.04775 Alpha virt. eigenvalues -- 0.06934 0.09294 0.10276 0.23377 0.24953 Alpha virt. eigenvalues -- 0.30663 0.31420 0.33524 0.35293 0.38692 Alpha virt. eigenvalues -- 0.39403 0.39751 0.40154 0.41198 0.43884 Alpha virt. eigenvalues -- 0.45823 0.49214 0.56404 0.58602 0.60678 Alpha virt. eigenvalues -- 0.62068 0.63160 0.64224 0.70244 0.71109 Alpha virt. eigenvalues -- 0.76125 0.78552 0.86970 0.88954 0.94127 Alpha virt. eigenvalues -- 0.95902 1.02174 1.03518 1.06394 1.16718 Alpha virt. eigenvalues -- 1.17455 1.19805 1.20008 1.21930 1.26633 Alpha virt. eigenvalues -- 1.49408 1.51169 1.54313 1.65737 1.66671 Alpha virt. eigenvalues -- 1.70195 1.72647 1.75237 1.76091 1.76140 Alpha virt. eigenvalues -- 1.81170 1.84836 1.85662 2.05447 2.06671 Alpha virt. eigenvalues -- 2.09667 2.11036 2.13012 2.17421 2.18555 Alpha virt. eigenvalues -- 2.18909 2.22822 2.23506 2.24407 2.26362 Alpha virt. eigenvalues -- 2.26375 2.35334 2.36908 2.38617 2.42130 Alpha virt. eigenvalues -- 2.52872 2.57193 2.57289 2.76571 2.79886 Alpha virt. eigenvalues -- 2.85616 2.92764 3.00596 3.01069 3.10893 Alpha virt. eigenvalues -- 3.23402 3.26171 3.68937 3.86596 3.93859 Alpha virt. eigenvalues -- 3.95822 4.11438 4.20740 4.53096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726678 0.543080 -0.034089 -0.032359 -0.051220 0.378343 2 C 0.543080 4.782149 0.516066 -0.025524 -0.032367 -0.026207 3 C -0.034089 0.516066 4.756305 0.515657 -0.034067 0.003353 4 C -0.032359 -0.025524 0.515657 4.782222 0.543386 0.000181 5 C -0.051220 -0.032367 -0.034067 0.543386 4.726759 0.002354 6 H 0.378343 -0.026207 0.003353 0.000181 0.002354 0.470140 7 H -0.033126 0.381086 -0.027467 0.004072 0.000193 -0.003317 8 H 0.004335 -0.033232 0.377358 -0.033230 0.004333 -0.000108 9 H 0.000193 0.004072 -0.027471 0.381079 -0.033103 0.000007 10 H 0.002355 0.000181 0.003350 -0.026195 0.378331 -0.000087 11 H -0.023497 0.002664 -0.000014 0.002663 -0.023491 -0.003010 12 N 0.341340 -0.012868 -0.040548 -0.012864 0.341137 -0.035958 7 8 9 10 11 12 1 C -0.033126 0.004335 0.000193 0.002355 -0.023497 0.341340 2 C 0.381086 -0.033232 0.004072 0.000181 0.002664 -0.012868 3 C -0.027467 0.377358 -0.027471 0.003350 -0.000014 -0.040548 4 C 0.004072 -0.033230 0.381079 -0.026195 0.002663 -0.012864 5 C 0.000193 0.004333 -0.033103 0.378331 -0.023491 0.341137 6 H -0.003317 -0.000108 0.000007 -0.000087 -0.003010 -0.035958 7 H 0.489755 -0.004620 -0.000116 0.000007 -0.000074 0.003078 8 H -0.004620 0.498739 -0.004615 -0.000108 0.000009 -0.000020 9 H -0.000116 -0.004615 0.489699 -0.003312 -0.000074 0.003076 10 H 0.000007 -0.000108 -0.003312 0.470176 -0.003009 -0.035963 11 H -0.000074 0.000009 -0.000074 -0.003009 0.352670 0.332746 12 N 0.003078 -0.000020 0.003076 -0.035963 0.332746 6.629198 Mulliken atomic charges: 1 1 C 0.177968 2 C -0.099100 3 C -0.008434 4 C -0.099088 5 C 0.177755 6 H 0.214309 7 H 0.190529 8 H 0.191159 9 H 0.190567 10 H 0.214274 11 H 0.362416 12 N -0.512355 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.392277 2 C 0.091430 3 C 0.182724 4 C 0.091479 5 C 0.392029 12 N -0.149939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 443.7091 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9007 Y= -0.0018 Z= 0.0008 Tot= 1.9007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9471 YY= -20.0949 ZZ= -35.7728 XY= 0.0040 XZ= 0.0014 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9912 YY= 3.8434 ZZ= -11.8345 XY= 0.0040 XZ= 0.0014 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6034 YYY= -0.0098 ZZZ= 0.0014 XYY= -2.7463 XXY= -0.0002 XXZ= 0.0077 XZZ= -1.4825 YZZ= -0.0026 YYZ= 0.0015 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6479 YYYY= -204.1201 ZZZZ= -34.5738 XXXY= 0.0208 XXXZ= 0.0018 YYYX= 0.0121 YYYZ= -0.0056 ZZZX= 0.0008 ZZZY= -0.0008 XXYY= -67.3023 XXZZ= -53.7678 YYZZ= -55.0841 XXYZ= -0.0016 YYXZ= 0.0078 ZZXY= 0.0030 N-N= 2.127651038180D+02 E-N=-9.918650111396D+02 KE= 2.457121004333D+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 -0.009246947 0.013205418 -0.000028837 2 6 -0.004056317 -0.006516126 0.000118856 3 6 0.008814008 0.000399486 -0.000048397 4 6 -0.003656482 0.006056381 0.000032842 5 6 -0.009482640 -0.013121852 0.000035708 6 1 -0.001823229 0.013788960 0.000001229 7 1 -0.008162200 0.007550577 -0.000050970 8 1 -0.009533398 -0.000005318 -0.000003306 9 1 -0.008223384 -0.007540340 -0.000021482 10 1 -0.001755021 -0.013864928 0.000019302 11 1 0.055621402 -0.000018197 0.000009464 12 7 -0.008495790 0.000065938 -0.000064409 ------------------------------------------------------------------- Cartesian Forces: Max 0.055621402 RMS 0.011306989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055621405 RMS 0.011825585 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 --- 0.01758 0.01839 0.01938 0.01975 0.02074 Eigenvalues --- 0.02152 0.02154 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=-2.01895608D-02 EMin= 1.75813621D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05316661 RMS(Int)= 0.00102567 Iteration 2 RMS(Cart)= 0.00120133 RMS(Int)= 0.00013329 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01248 0.00000 -0.02574 -0.02574 2.61073 R2 2.07796 -0.01103 0.00000 -0.03086 -0.03086 2.04710 R3 2.63584 -0.03714 0.00000 -0.08042 -0.08020 2.55564 R4 2.63562 0.00097 0.00000 0.00584 0.00564 2.64126 R5 2.07805 -0.01062 0.00000 -0.02971 -0.02971 2.04833 R6 2.63697 0.00053 0.00000 0.00494 0.00473 2.64170 R7 2.07809 -0.00953 0.00000 -0.02668 -0.02668 2.05142 R8 2.63584 -0.01234 0.00000 -0.02545 -0.02545 2.61039 R9 2.07809 -0.01064 0.00000 -0.02978 -0.02978 2.04831 R10 2.07825 -0.01113 0.00000 -0.03115 -0.03115 2.04710 R11 2.63643 -0.03720 0.00000 -0.08063 -0.08042 2.55601 R12 2.07795 -0.05562 0.00000 -0.15561 -0.15561 1.92234 A1 2.09435 0.00905 0.00000 0.05379 0.05369 2.14803 A2 2.09437 -0.00048 0.00000 -0.00988 -0.00966 2.08471 A3 2.09447 -0.00856 0.00000 -0.04392 -0.04402 2.05045 A4 2.09455 -0.00459 0.00000 -0.01121 -0.01142 2.08313 A5 2.09406 -0.00113 0.00000 -0.01341 -0.01330 2.08076 A6 2.09458 0.00572 0.00000 0.02462 0.02472 2.11930 A7 2.09429 -0.00537 0.00000 -0.00661 -0.00703 2.08726 A8 2.09462 0.00268 0.00000 0.00328 0.00349 2.09811 A9 2.09427 0.00269 0.00000 0.00333 0.00354 2.09781 A10 2.09429 -0.00453 0.00000 -0.01100 -0.01121 2.08308 A11 2.09407 0.00574 0.00000 0.02480 0.02491 2.11897 A12 2.09483 -0.00121 0.00000 -0.01380 -0.01370 2.08113 A13 2.09459 0.00903 0.00000 0.05374 0.05363 2.14823 A14 2.09448 -0.00049 0.00000 -0.00996 -0.00975 2.08473 A15 2.09411 -0.00854 0.00000 -0.04378 -0.04389 2.05023 A16 2.09440 0.01547 0.00000 0.04865 0.04906 2.14346 A17 2.09453 -0.00775 0.00000 -0.02438 -0.02458 2.06995 A18 2.09426 -0.00773 0.00000 -0.02428 -0.02448 2.06978 D1 -3.14112 -0.00001 0.00000 -0.00031 -0.00030 -3.14142 D2 -0.00091 0.00002 0.00000 0.00052 0.00051 -0.00039 D3 0.00056 -0.00001 0.00000 -0.00033 -0.00034 0.00023 D4 3.14078 0.00002 0.00000 0.00049 0.00048 3.14126 D5 0.00026 -0.00001 0.00000 -0.00018 -0.00018 0.00008 D6 3.14140 0.00000 0.00000 0.00009 0.00010 3.14150 D7 -3.14124 -0.00001 0.00000 -0.00021 -0.00022 -3.14146 D8 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D9 -0.00099 0.00003 0.00000 0.00061 0.00060 -0.00039 D10 3.14093 0.00002 0.00000 0.00038 0.00038 3.14131 D11 -3.14120 0.00000 0.00000 -0.00019 -0.00020 -3.14141 D12 0.00072 -0.00002 0.00000 -0.00042 -0.00042 0.00029 D13 0.00060 -0.00001 0.00000 -0.00035 -0.00034 0.00025 D14 -3.14153 -0.00001 0.00000 -0.00006 -0.00005 -3.14159 D15 -3.14132 0.00000 0.00000 -0.00012 -0.00012 -3.14145 D16 -0.00026 0.00001 0.00000 0.00016 0.00017 -0.00010 D17 -3.14158 0.00000 0.00000 0.00003 0.00004 -3.14154 D18 0.00023 -0.00001 0.00000 -0.00019 -0.00018 0.00005 D19 0.00054 -0.00001 0.00000 -0.00026 -0.00025 0.00029 D20 -3.14083 -0.00002 0.00000 -0.00048 -0.00048 -3.14131 D21 -0.00066 0.00001 0.00000 0.00043 0.00044 -0.00022 D22 3.14138 0.00001 0.00000 0.00016 0.00016 3.14154 D23 3.14116 0.00000 0.00000 0.00020 0.00021 3.14137 D24 0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.055621 0.000015 NO RMS Force 0.011826 0.000010 NO Maximum Displacement 0.263217 0.000060 NO RMS Displacement 0.053295 0.000040 NO Predicted change in Energy=-1.069115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133856 -0.166940 0.000026 2 6 0 1.247531 -0.187509 0.000296 3 6 0 1.950760 1.020390 -0.000036 4 6 0 1.247554 2.228572 -0.001109 5 6 0 -0.133653 2.208101 -0.001520 6 1 0 -0.738463 -1.065799 0.000410 7 1 0 1.762501 -1.141298 0.001294 8 1 0 3.036323 1.020486 0.000437 9 1 0 1.762940 3.182123 -0.001399 10 1 0 -0.738371 3.106883 -0.002391 11 1 0 -1.798323 1.020662 -0.001095 12 7 0 -0.781062 1.020525 -0.000823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381540 0.000000 3 C 2.399036 1.397695 0.000000 4 C 2.765280 2.416081 1.397928 0.000000 5 C 2.375042 2.765252 2.399049 1.381358 0.000000 6 H 1.083280 2.171535 3.403543 3.846705 3.329297 7 H 2.132029 1.083932 2.169870 3.408988 3.848881 8 H 3.385264 2.158478 1.085563 2.158511 3.385141 9 H 3.848904 3.408822 2.169877 1.083920 2.132084 10 H 3.329168 3.846665 3.403657 2.171481 1.083279 11 H 2.044713 3.276722 3.749083 3.276646 2.044783 12 N 1.352387 2.361046 2.731822 2.361072 1.352581 6 7 8 9 10 6 H 0.000000 7 H 2.502104 0.000000 8 H 4.312956 2.509169 0.000000 9 H 4.929692 4.323422 2.508821 0.000000 10 H 4.172683 4.929647 4.312931 2.502442 0.000000 11 H 2.340219 4.165759 4.834646 4.165874 2.340047 12 N 2.086759 3.338143 3.817385 3.338331 2.086795 11 12 11 H 0.000000 12 N 1.017261 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 -0.666678 -1.187172 0.000003 2 6 0 0.714700 -1.208341 -0.000146 3 6 0 1.418453 -0.000747 0.000071 4 6 0 0.715772 1.207740 -0.000038 5 6 0 -0.665444 1.187869 -0.000056 6 1 0 -1.271676 -2.085768 0.000003 7 1 0 1.229256 -2.162354 0.000103 8 1 0 2.504016 -0.001124 0.000225 9 1 0 1.231572 2.161067 0.000117 10 1 0 -1.269771 2.086914 -0.000185 11 1 0 -2.330629 0.001153 0.000116 12 7 0 -1.313369 0.000574 0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8047831 5.6578822 2.8651957 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.1023983529 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634382. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667979397 A.U. after 12 cycles Convg = 0.6270D-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 -0.001403979 -0.001320483 -0.000009533 2 6 0.002661162 -0.001337844 0.000047277 3 6 -0.000539403 0.000116208 -0.000019851 4 6 0.002831467 0.001190751 0.000017005 5 6 -0.001560390 0.001254039 -0.000000269 6 1 -0.001352390 0.000913385 0.000003122 7 1 -0.000053231 0.000193179 -0.000016890 8 1 -0.000310593 -0.000012136 -0.000000679 9 1 -0.000078299 -0.000172525 -0.000008527 10 1 -0.001340875 -0.000906442 0.000006377 11 1 0.000344753 -0.000006469 0.000001428 12 7 0.000801778 0.000088337 -0.000019458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831467 RMS 0.000951056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002296072 RMS 0.000768115 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.07D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2394D-01 Trust test= 1.02D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.01832 0.01951 0.01988 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.15726 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.21799 0.22000 0.22036 0.33708 0.33712 Eigenvalues --- 0.33718 0.33720 0.33725 0.34718 0.41838 Eigenvalues --- 0.42099 0.46297 0.46454 0.46461 0.48224 RFO step: Lambda=-1.22063893D-04 EMin= 1.75813612D-02 Quartic linear search produced a step of 0.02057. Iteration 1 RMS(Cart)= 0.00531081 RMS(Int)= 0.00003076 Iteration 2 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 0.00220 -0.00053 0.00534 0.00481 2.61554 R2 2.04710 0.00000 -0.00063 0.00063 -0.00001 2.04709 R3 2.55564 -0.00020 -0.00165 0.00097 -0.00068 2.55496 R4 2.64126 0.00108 0.00012 0.00240 0.00251 2.64377 R5 2.04833 -0.00020 -0.00061 0.00002 -0.00059 2.04774 R6 2.64170 0.00097 0.00010 0.00216 0.00226 2.64396 R7 2.05142 -0.00031 -0.00055 -0.00039 -0.00094 2.05048 R8 2.61039 0.00230 -0.00052 0.00553 0.00500 2.61539 R9 2.04831 -0.00019 -0.00061 0.00004 -0.00057 2.04774 R10 2.04710 0.00000 -0.00064 0.00063 -0.00001 2.04709 R11 2.55601 -0.00030 -0.00165 0.00076 -0.00089 2.55512 R12 1.92234 -0.00034 -0.00320 0.00216 -0.00104 1.92130 A1 2.14803 0.00189 0.00110 0.01043 0.01153 2.15956 A2 2.08471 -0.00044 -0.00020 -0.00209 -0.00229 2.08242 A3 2.05045 -0.00145 -0.00091 -0.00833 -0.00924 2.04121 A4 2.08313 -0.00087 -0.00023 -0.00349 -0.00373 2.07940 A5 2.08076 0.00048 -0.00027 0.00253 0.00226 2.08302 A6 2.11930 0.00039 0.00051 0.00096 0.00147 2.12077 A7 2.08726 0.00108 -0.00014 0.00570 0.00555 2.09281 A8 2.09811 -0.00055 0.00007 -0.00293 -0.00285 2.09525 A9 2.09781 -0.00053 0.00007 -0.00277 -0.00270 2.09512 A10 2.08308 -0.00085 -0.00023 -0.00343 -0.00366 2.07942 A11 2.11897 0.00041 0.00051 0.00113 0.00164 2.12061 A12 2.08113 0.00044 -0.00028 0.00230 0.00202 2.08315 A13 2.14823 0.00188 0.00110 0.01037 0.01147 2.15970 A14 2.08473 -0.00045 -0.00020 -0.00215 -0.00234 2.08239 A15 2.05023 -0.00143 -0.00090 -0.00822 -0.00913 2.04110 A16 2.14346 0.00154 0.00101 0.00546 0.00648 2.14993 A17 2.06995 -0.00078 -0.00051 -0.00277 -0.00328 2.06667 A18 2.06978 -0.00076 -0.00050 -0.00269 -0.00320 2.06658 D1 -3.14142 0.00000 -0.00001 -0.00019 -0.00020 3.14156 D2 -0.00039 0.00001 0.00001 0.00040 0.00041 0.00002 D3 0.00023 -0.00001 -0.00001 -0.00024 -0.00024 -0.00001 D4 3.14126 0.00001 0.00001 0.00036 0.00037 -3.14156 D5 0.00008 0.00000 0.00000 -0.00012 -0.00013 -0.00005 D6 3.14150 0.00000 0.00000 0.00011 0.00011 -3.14157 D7 -3.14146 0.00000 0.00000 -0.00017 -0.00017 3.14156 D8 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D9 -0.00039 0.00001 0.00001 0.00042 0.00044 0.00005 D10 3.14131 0.00001 0.00001 0.00030 0.00031 -3.14157 D11 -3.14141 0.00000 0.00000 -0.00018 -0.00019 -3.14159 D12 0.00029 -0.00001 -0.00001 -0.00030 -0.00031 -0.00002 D13 0.00025 -0.00001 -0.00001 -0.00026 -0.00027 -0.00002 D14 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D15 -3.14145 0.00000 0.00000 -0.00014 -0.00015 -3.14159 D16 -0.00010 0.00000 0.00000 0.00009 0.00010 0.00000 D17 -3.14154 0.00000 0.00000 -0.00003 -0.00002 -3.14157 D18 0.00005 0.00000 0.00000 -0.00008 -0.00009 -0.00004 D19 0.00029 -0.00001 -0.00001 -0.00026 -0.00026 0.00003 D20 -3.14131 -0.00001 -0.00001 -0.00032 -0.00033 3.14155 D21 -0.00022 0.00001 0.00001 0.00029 0.00030 0.00008 D22 3.14154 0.00000 0.00000 0.00005 0.00006 -3.14158 D23 3.14137 0.00000 0.00000 0.00023 0.00024 -3.14158 D24 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.002296 0.000015 NO RMS Force 0.000768 0.000010 NO Maximum Displacement 0.020718 0.000060 NO RMS Displacement 0.005309 0.000040 NO Predicted change in Energy=-6.857348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133656 -0.168670 0.000048 2 6 0 1.250256 -0.190588 0.000525 3 6 0 1.950783 1.020414 -0.000052 4 6 0 1.250322 2.231569 -0.001038 5 6 0 -0.133514 2.209819 -0.001453 6 1 0 -0.749426 -1.059912 0.000412 7 1 0 1.766331 -1.143425 0.001291 8 1 0 3.035849 1.020435 0.000286 9 1 0 1.766635 3.184275 -0.001483 10 1 0 -0.749296 3.101050 -0.002235 11 1 0 -1.793555 1.020661 -0.001268 12 7 0 -0.776846 1.020567 -0.000945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384085 0.000000 3 C 2.399751 1.399022 0.000000 4 C 2.770657 2.422158 1.399123 0.000000 5 C 2.378489 2.770700 2.399787 1.384006 0.000000 6 H 1.083275 2.180471 3.408648 3.851343 3.327235 7 H 2.135438 1.083619 2.171687 3.414214 3.854045 8 H 3.385222 2.157526 1.085066 2.157535 3.385188 9 H 3.854004 3.414140 2.171683 1.083618 2.135445 10 H 3.327174 3.851376 3.408736 2.180475 1.083274 11 H 2.042003 3.275960 3.744338 3.275894 2.042017 12 N 1.352028 2.361365 2.727629 2.361342 1.352109 6 7 8 9 10 6 H 0.000000 7 H 2.517143 0.000000 8 H 4.319277 2.508778 0.000000 9 H 4.933932 4.327701 2.508607 0.000000 10 H 4.160963 4.933960 4.319293 2.517307 0.000000 11 H 2.327872 4.166060 4.829404 4.166074 2.327766 12 N 2.080660 3.339254 3.812695 3.339300 2.080666 11 12 11 H 0.000000 12 N 1.016709 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 -0.666610 -1.189538 0.000004 2 6 0 0.717313 -1.210733 0.000017 3 6 0 1.417207 0.000635 -0.000014 4 6 0 0.716113 1.211425 0.000001 5 6 0 -0.667711 1.188952 0.000021 6 1 0 -1.281915 -2.081101 0.000000 7 1 0 1.233885 -2.163300 0.000007 8 1 0 2.502273 0.001223 -0.000029 9 1 0 1.231928 2.164400 -0.000003 10 1 0 -1.283959 2.079861 0.000009 11 1 0 -2.327131 -0.001074 -0.000013 12 7 0 -1.310422 -0.000637 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7885484 5.6588110 2.8614722 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9779971034 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634382. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668056215 A.U. after 10 cycles Convg = 0.3738D-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 0.000387433 -0.000660892 -0.000000915 2 6 0.000108470 0.000091046 -0.000003675 3 6 -0.000907587 0.000049072 0.000002391 4 6 0.000185342 -0.000137628 0.000001258 5 6 0.000326598 0.000619872 -0.000007137 6 1 -0.000243966 0.000191431 -0.000000210 7 1 0.000056634 0.000085658 0.000001109 8 1 0.000087787 -0.000005081 -0.000000322 9 1 0.000046640 -0.000078880 0.000000327 10 1 -0.000235985 -0.000185661 0.000001263 11 1 -0.000144733 -0.000005136 -0.000000866 12 7 0.000333368 0.000036198 0.000006776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907587 RMS 0.000254067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000498300 RMS 0.000170114 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.68D-05 DEPred=-6.86D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7020D-02 Trust test= 1.12D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01954 0.01991 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.13158 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16165 Eigenvalues --- 0.20260 0.22000 0.22038 0.33702 0.33710 Eigenvalues --- 0.33719 0.33724 0.33755 0.35070 0.42125 Eigenvalues --- 0.43676 0.46440 0.46460 0.46867 0.50620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.65531475D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17626 -0.17626 Iteration 1 RMS(Cart)= 0.00141151 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61554 -0.00023 0.00085 -0.00125 -0.00040 2.61514 R2 2.04709 -0.00002 0.00000 -0.00007 -0.00008 2.04702 R3 2.55496 0.00023 -0.00012 0.00070 0.00058 2.55555 R4 2.64377 -0.00021 0.00044 -0.00094 -0.00050 2.64327 R5 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R6 2.64396 -0.00027 0.00040 -0.00104 -0.00064 2.64332 R7 2.05048 0.00009 -0.00017 0.00042 0.00026 2.05074 R8 2.61539 -0.00019 0.00088 -0.00117 -0.00029 2.61510 R9 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R10 2.04709 -0.00002 0.00000 -0.00007 -0.00008 2.04702 R11 2.55512 0.00020 -0.00016 0.00065 0.00049 2.55560 R12 1.92130 0.00014 -0.00018 0.00059 0.00041 1.92171 A1 2.15956 0.00045 0.00203 0.00140 0.00343 2.16299 A2 2.08242 -0.00027 -0.00040 -0.00097 -0.00138 2.08104 A3 2.04121 -0.00018 -0.00163 -0.00042 -0.00205 2.03915 A4 2.07940 -0.00015 -0.00066 -0.00042 -0.00107 2.07832 A5 2.08302 0.00017 0.00040 0.00084 0.00124 2.08426 A6 2.12077 -0.00002 0.00026 -0.00043 -0.00017 2.12060 A7 2.09281 0.00050 0.00098 0.00165 0.00262 2.09544 A8 2.09525 -0.00025 -0.00050 -0.00085 -0.00135 2.09390 A9 2.09512 -0.00024 -0.00048 -0.00080 -0.00127 2.09385 A10 2.07942 -0.00015 -0.00065 -0.00044 -0.00109 2.07833 A11 2.12061 -0.00001 0.00029 -0.00035 -0.00006 2.12055 A12 2.08315 0.00016 0.00036 0.00080 0.00115 2.08430 A13 2.15970 0.00044 0.00202 0.00132 0.00334 2.16304 A14 2.08239 -0.00026 -0.00041 -0.00094 -0.00136 2.08103 A15 2.04110 -0.00018 -0.00161 -0.00038 -0.00198 2.03912 A16 2.14993 0.00033 0.00114 0.00113 0.00227 2.15221 A17 2.06667 -0.00017 -0.00058 -0.00060 -0.00117 2.06550 A18 2.06658 -0.00016 -0.00056 -0.00053 -0.00110 2.06548 D1 3.14156 0.00000 -0.00003 0.00007 0.00004 -3.14158 D2 0.00002 0.00000 0.00007 -0.00009 -0.00001 0.00000 D3 -0.00001 0.00000 -0.00004 0.00006 0.00001 0.00000 D4 -3.14156 0.00000 0.00006 -0.00010 -0.00004 3.14159 D5 -0.00005 0.00000 -0.00002 0.00010 0.00008 0.00003 D6 -3.14157 0.00000 0.00002 -0.00003 -0.00001 -3.14159 D7 3.14156 0.00000 -0.00003 0.00009 0.00006 -3.14157 D8 0.00003 0.00000 0.00001 -0.00005 -0.00004 0.00000 D9 0.00005 0.00000 0.00008 -0.00014 -0.00006 -0.00001 D10 -3.14157 0.00000 0.00005 -0.00008 -0.00002 -3.14159 D11 -3.14159 0.00000 -0.00003 0.00003 -0.00001 3.14159 D12 -0.00002 0.00000 -0.00005 0.00008 0.00003 0.00001 D13 -0.00002 0.00000 -0.00005 0.00006 0.00002 0.00000 D14 3.14157 0.00000 0.00000 0.00003 0.00002 -3.14159 D15 -3.14159 0.00000 -0.00003 0.00001 -0.00002 3.14157 D16 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D17 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D18 -0.00004 0.00000 -0.00002 0.00009 0.00007 0.00003 D19 0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00002 D20 3.14155 0.00000 -0.00006 0.00012 0.00007 -3.14157 D21 0.00008 0.00000 0.00005 -0.00018 -0.00013 -0.00005 D22 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D23 -3.14158 0.00000 0.00004 -0.00006 -0.00002 3.14159 D24 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 Item Value Threshold Converged? Maximum Force 0.000498 0.000015 NO RMS Force 0.000170 0.000010 NO Maximum Displacement 0.004506 0.000060 NO RMS Displacement 0.001411 0.000040 NO Predicted change in Energy=-4.499718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133221 -0.169664 0.000042 2 6 0 1.250485 -0.191253 0.000502 3 6 0 1.949293 1.020438 -0.000036 4 6 0 1.250595 2.232219 -0.001040 5 6 0 -0.133091 2.210784 -0.001493 6 1 0 -0.751811 -1.058903 0.000411 7 1 0 1.767918 -1.143231 0.001275 8 1 0 3.034496 1.020411 0.000311 9 1 0 1.768171 3.184120 -0.001476 10 1 0 -0.751624 3.100060 -0.002254 11 1 0 -1.792128 1.020638 -0.001237 12 7 0 -0.775202 1.020577 -0.000915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383875 0.000000 3 C 2.398585 1.398759 0.000000 4 C 2.772001 2.423472 1.398783 0.000000 5 C 2.380449 2.772015 2.398593 1.383852 0.000000 6 H 1.083235 2.182202 3.408757 3.852417 3.327713 7 H 2.135922 1.083512 2.171258 3.414863 3.855289 8 H 3.383890 2.156577 1.085202 2.156567 3.383873 9 H 3.855277 3.414841 2.171250 1.083513 2.135926 10 H 3.327691 3.852426 3.408781 2.182207 1.083234 11 H 2.041762 3.275084 3.741422 3.275071 2.041776 12 N 1.352337 2.360496 2.724495 2.360493 1.352368 6 7 8 9 10 6 H 0.000000 7 H 2.521139 0.000000 8 H 4.319683 2.507103 0.000000 9 H 4.934932 4.327351 2.507033 0.000000 10 H 4.158964 4.934938 4.319681 2.521196 0.000000 11 H 2.325243 4.166084 4.826624 4.166099 2.325220 12 N 2.079612 3.339090 3.809698 3.339111 2.079617 11 12 11 H 0.000000 12 N 1.016926 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 -0.666893 -1.190249 -0.000003 2 6 0 0.716815 -1.211700 -0.000005 3 6 0 1.415503 0.000060 0.000006 4 6 0 0.716684 1.211772 0.000003 5 6 0 -0.666999 1.190200 -0.000015 6 1 0 -1.285395 -2.079549 -0.000002 7 1 0 1.234342 -2.163627 -0.000008 8 1 0 2.500706 0.000141 0.000002 9 1 0 1.234166 2.163724 0.000008 10 1 0 -1.285620 2.079415 -0.000007 11 1 0 -2.325918 -0.000110 0.000017 12 7 0 -1.308992 -0.000070 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829685 5.6657608 2.8618823 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891653568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060841 A.U. after 8 cycles Convg = 0.4045D-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 0.000086170 -0.000027564 0.000001531 2 6 -0.000065789 0.000018800 0.000000154 3 6 -0.000028069 0.000010777 -0.000001134 4 6 -0.000046325 -0.000027560 -0.000001546 5 6 0.000065897 0.000009768 0.000005021 6 1 -0.000019025 0.000011948 0.000000124 7 1 0.000057085 0.000014746 -0.000000200 8 1 0.000027803 -0.000002285 0.000000748 9 1 0.000053340 -0.000013243 -0.000000327 10 1 -0.000016691 -0.000009576 -0.000000715 11 1 0.000040467 -0.000000884 -0.000000246 12 7 -0.000154863 0.000015074 -0.000003411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154863 RMS 0.000039142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064778 RMS 0.000023269 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.63D-06 DEPred=-4.50D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.74D-03 DXNew= 8.4853D-01 2.3234D-02 Trust test= 1.03D+00 RLast= 7.74D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01954 0.01992 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.12045 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16442 Eigenvalues --- 0.21234 0.22000 0.22142 0.33709 0.33719 Eigenvalues --- 0.33720 0.33745 0.33789 0.34769 0.42134 Eigenvalues --- 0.42463 0.46431 0.46458 0.46592 0.51727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.22398845D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03475 -0.03722 0.00247 Iteration 1 RMS(Cart)= 0.00017651 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61514 -0.00001 -0.00003 0.00002 -0.00001 2.61514 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R4 2.64327 -0.00004 -0.00002 -0.00007 -0.00009 2.64318 R5 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R6 2.64332 -0.00005 -0.00003 -0.00009 -0.00012 2.64320 R7 2.05074 0.00003 0.00001 0.00007 0.00009 2.05082 R8 2.61510 0.00000 -0.00002 0.00004 0.00002 2.61512 R9 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R10 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R11 2.55560 0.00004 0.00002 0.00007 0.00009 2.55570 R12 1.92171 -0.00004 0.00002 -0.00014 -0.00013 1.92159 A1 2.16299 0.00002 0.00009 0.00011 0.00020 2.16319 A2 2.08104 0.00001 -0.00004 0.00007 0.00003 2.08107 A3 2.03915 -0.00003 -0.00005 -0.00018 -0.00023 2.03893 A4 2.07832 0.00001 -0.00003 0.00004 0.00001 2.07834 A5 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A6 2.12060 -0.00006 -0.00001 -0.00038 -0.00039 2.12021 A7 2.09544 0.00001 0.00008 -0.00004 0.00004 2.09548 A8 2.09390 -0.00001 -0.00004 0.00000 -0.00004 2.09386 A9 2.09385 0.00000 -0.00004 0.00003 0.00000 2.09384 A10 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A11 2.12055 -0.00006 -0.00001 -0.00036 -0.00036 2.12019 A12 2.08430 0.00005 0.00004 0.00032 0.00035 2.08466 A13 2.16304 0.00002 0.00009 0.00008 0.00017 2.16321 A14 2.08103 0.00001 -0.00004 0.00008 0.00004 2.08107 A15 2.03912 -0.00002 -0.00005 -0.00016 -0.00021 2.03891 A16 2.15221 -0.00005 0.00006 -0.00020 -0.00013 2.15207 A17 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 A18 2.06548 0.00002 -0.00003 0.00010 0.00007 2.06555 D1 -3.14158 0.00000 0.00000 -0.00002 -0.00001 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 0.00002 0.00001 -3.14159 D5 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D16 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D17 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D18 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D19 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D20 -3.14157 0.00000 0.00000 -0.00005 -0.00004 3.14158 D21 -0.00005 0.00000 -0.00001 0.00008 0.00007 0.00003 D22 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000065 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000712 0.000060 NO RMS Displacement 0.000177 0.000040 NO Predicted change in Energy=-7.023119D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133244 -0.169678 0.000047 2 6 0 1.250458 -0.191220 0.000508 3 6 0 1.949217 1.020442 -0.000045 4 6 0 1.250575 2.232183 -0.001043 5 6 0 -0.133121 2.210788 -0.001466 6 1 0 -0.751979 -1.058816 0.000414 7 1 0 1.768294 -1.143001 0.001282 8 1 0 3.034465 1.020398 0.000306 9 1 0 1.768525 3.183902 -0.001488 10 1 0 -0.751779 3.099979 -0.002237 11 1 0 -1.792195 1.020638 -0.001262 12 7 0 -0.775336 1.020582 -0.000927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383870 0.000000 3 C 2.398548 1.398710 0.000000 4 C 2.771983 2.423403 1.398720 0.000000 5 C 2.380466 2.771991 2.398553 1.383861 0.000000 6 H 1.083236 2.182310 3.408779 3.852388 3.327657 7 H 2.136167 1.083533 2.170995 3.414660 3.855294 8 H 3.383883 2.156548 1.085248 2.156546 3.383878 9 H 3.855286 3.414651 2.170993 1.083533 2.136167 10 H 3.327648 3.852395 3.408791 2.182313 1.083235 11 H 2.041806 3.275110 3.741413 3.275102 2.041810 12 N 1.352406 2.360573 2.724553 2.360570 1.352417 6 7 8 9 10 6 H 0.000000 7 H 2.521679 0.000000 8 H 4.319756 2.506688 0.000000 9 H 4.934937 4.326904 2.506663 0.000000 10 H 4.158796 4.934943 4.319758 2.521701 0.000000 11 H 2.325120 4.166345 4.826661 4.166347 2.325108 12 N 2.079530 3.339334 3.809801 3.339339 2.079530 11 12 11 H 0.000000 12 N 1.016860 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 -0.666840 -1.190283 0.000002 2 6 0 0.716866 -1.211644 0.000003 3 6 0 1.415467 0.000109 -0.000003 4 6 0 0.716665 1.211759 -0.000002 5 6 0 -0.667027 1.190183 0.000008 6 1 0 -1.285458 -2.079502 0.000002 7 1 0 1.234827 -2.163358 0.000002 8 1 0 2.500714 0.000207 -0.000002 9 1 0 1.234491 2.163546 -0.000006 10 1 0 -1.285802 2.079293 0.000005 11 1 0 -2.325947 -0.000184 -0.000012 12 7 0 -1.309087 -0.000107 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832445 5.6654315 2.8618659 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9884535408 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060914 A.U. after 6 cycles Convg = 0.3114D-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 0.000025882 -0.000003300 -0.000000802 2 6 -0.000044952 -0.000017804 -0.000000157 3 6 0.000022403 0.000004827 0.000000426 4 6 -0.000036349 0.000014353 0.000000768 5 6 0.000018195 -0.000003565 -0.000002616 6 1 0.000001555 -0.000003298 -0.000000133 7 1 0.000006791 0.000003675 0.000000233 8 1 -0.000003624 -0.000000755 -0.000000348 9 1 0.000005601 -0.000002981 0.000000304 10 1 0.000002721 0.000004362 0.000000281 11 1 -0.000012488 -0.000000534 0.000000259 12 7 0.000014264 0.000005018 0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044952 RMS 0.000012872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027284 RMS 0.000006328 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.23D-08 DEPred=-7.02D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.21D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01758 0.01834 0.01955 0.01993 0.02071 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.11647 Eigenvalues --- 0.15058 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21184 0.21997 0.22272 0.33709 0.33719 Eigenvalues --- 0.33720 0.33748 0.33873 0.35739 0.42135 Eigenvalues --- 0.43209 0.46405 0.46451 0.48436 0.52309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01621 -0.00409 -0.01703 0.00490 Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61514 -0.00003 -0.00003 -0.00003 -0.00006 2.61508 R2 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R3 2.55568 0.00001 0.00001 0.00001 0.00002 2.55570 R4 2.64318 0.00002 -0.00002 0.00005 0.00003 2.64321 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64320 0.00001 -0.00002 0.00004 0.00002 2.64322 R7 2.05082 0.00000 0.00001 -0.00002 -0.00001 2.05081 R8 2.61512 -0.00002 -0.00003 -0.00002 -0.00005 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R11 2.55570 0.00000 0.00001 0.00000 0.00001 2.55571 R12 1.92159 0.00001 0.00001 0.00002 0.00003 1.92162 A1 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A2 2.08107 0.00000 0.00000 0.00000 -0.00001 2.08107 A3 2.03893 0.00000 0.00002 0.00000 0.00001 2.03894 A4 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A5 2.08464 0.00001 0.00001 0.00005 0.00006 2.08471 A6 2.12021 -0.00001 -0.00002 -0.00005 -0.00007 2.12014 A7 2.09548 0.00000 0.00001 -0.00001 -0.00001 2.09547 A8 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09384 0.00000 0.00000 0.00001 0.00001 2.09385 A10 2.07834 0.00000 0.00000 -0.00001 0.00000 2.07834 A11 2.12019 -0.00001 -0.00001 -0.00004 -0.00005 2.12013 A12 2.08466 0.00001 0.00001 0.00005 0.00005 2.08471 A13 2.16321 0.00000 -0.00001 -0.00001 -0.00002 2.16318 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03891 0.00000 0.00002 0.00000 0.00002 2.03893 A16 2.15207 0.00000 -0.00001 0.00001 0.00001 2.15208 A17 2.06556 0.00000 0.00000 -0.00001 -0.00001 2.06556 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 3.14159 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 3.14159 D5 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D21 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000064 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-3.087436D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133241 -0.169690 0.000043 2 6 0 1.250431 -0.191230 0.000504 3 6 0 1.949203 1.020444 -0.000042 4 6 0 1.250552 2.232193 -0.001042 5 6 0 -0.133119 2.210795 -0.001480 6 1 0 -0.751969 -1.058836 0.000412 7 1 0 1.768328 -1.142979 0.001280 8 1 0 3.034446 1.020394 0.000309 9 1 0 1.768553 3.183886 -0.001481 10 1 0 -0.751762 3.100000 -0.002246 11 1 0 -1.792208 1.020636 -0.001248 12 7 0 -0.775333 1.020583 -0.000922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398539 1.398727 0.000000 4 C 2.771989 2.423423 1.398731 0.000000 5 C 2.380485 2.771992 2.398541 1.383836 0.000000 6 H 1.083239 2.182280 3.408774 3.852397 3.327682 7 H 2.136179 1.083533 2.170972 3.414657 3.855296 8 H 3.383864 2.156558 1.085243 2.156557 3.383862 9 H 3.855294 3.414654 2.170971 1.083534 2.136179 10 H 3.327678 3.852399 3.408778 2.182281 1.083239 11 H 2.041825 3.275099 3.741411 3.275097 2.041826 12 N 1.352417 2.360553 2.724535 2.360552 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.521702 0.000000 8 H 4.319738 2.506639 0.000000 9 H 4.934949 4.326866 2.506629 0.000000 10 H 4.158837 4.934951 4.319738 2.521711 0.000000 11 H 2.325146 4.166372 4.826654 4.166374 2.325142 12 N 2.079551 3.339344 3.809779 3.339346 2.079551 11 12 11 H 0.000000 12 N 1.016875 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 -0.666902 -1.190254 -0.000001 2 6 0 0.716772 -1.211698 -0.000001 3 6 0 1.415458 0.000026 0.000001 4 6 0 0.716722 1.211726 0.000001 5 6 0 -0.666947 1.190231 -0.000003 6 1 0 -1.285568 -2.079444 -0.000001 7 1 0 1.234736 -2.163411 0.000000 8 1 0 2.500702 0.000051 0.000001 9 1 0 1.234656 2.163455 0.000003 10 1 0 -1.285653 2.079393 -0.000001 11 1 0 -2.325953 -0.000045 0.000005 12 7 0 -1.309077 -0.000026 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831690 5.6655274 2.8618719 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885685799 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 5 cycles Convg = 0.9226D-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 0.000001311 0.000001427 0.000000452 2 6 -0.000006191 -0.000004853 -0.000000061 3 6 0.000005507 0.000001985 -0.000000014 4 6 -0.000002937 0.000003275 -0.000000397 5 6 -0.000001775 -0.000004036 0.000001140 6 1 0.000000374 -0.000000151 0.000000033 7 1 0.000000907 0.000001009 -0.000000095 8 1 -0.000000937 -0.000000309 0.000000103 9 1 0.000000386 -0.000000789 -0.000000127 10 1 0.000000814 0.000000495 -0.000000133 11 1 0.000001253 -0.000000166 -0.000000118 12 7 0.000001288 0.000002112 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000002064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003897 RMS 0.000000957 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.33D-09 DEPred=-3.09D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.70D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01759 0.01848 0.01957 0.01999 0.02075 Eigenvalues --- 0.02153 0.02154 0.02155 0.02158 0.11517 Eigenvalues --- 0.13883 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.21176 0.21992 0.22311 0.33707 0.33719 Eigenvalues --- 0.33723 0.33738 0.33921 0.36067 0.42132 Eigenvalues --- 0.43683 0.45562 0.46455 0.48295 0.52459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14328 -0.14196 -0.00450 0.00388 -0.00069 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61508 0.00000 0.00000 0.00000 -0.00001 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R4 2.64321 0.00000 0.00001 0.00000 0.00001 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R12 1.92162 0.00000 0.00000 -0.00001 0.00000 1.92161 A1 2.16318 0.00000 0.00000 0.00000 0.00000 2.16317 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A6 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A7 2.09547 0.00000 -0.00001 0.00000 0.00000 2.09547 A8 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12013 0.00000 -0.00001 0.00000 -0.00001 2.12012 A12 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A13 2.16318 0.00000 -0.00001 0.00000 -0.00001 2.16318 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03893 0.00000 0.00000 0.00000 0.00001 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -3.14159 D5 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D19 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000014 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-9.658866D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3524 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9409 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2365 -DE/DX = 0.0 ! ! A3 A(6,1,12) 116.8226 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0801 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.4448 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.475 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0618 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.9693 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9689 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0802 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.4746 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4452 -DE/DX = 0.0 ! ! A13 A(4,5,10) 123.9413 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2364 -DE/DX = 0.0 ! ! A15 A(10,5,12) 116.8223 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(1,12,11) 118.3476 -DE/DX = 0.0 ! ! A18 A(5,12,11) 118.3474 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -180.0002 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0002 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0003 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -180.0001 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -180.0002 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0005 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) -0.0002 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0004 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) -0.0006 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) -180.0004 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) -180.0001 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133241 -0.169690 0.000043 2 6 0 1.250431 -0.191230 0.000504 3 6 0 1.949203 1.020444 -0.000042 4 6 0 1.250552 2.232193 -0.001042 5 6 0 -0.133119 2.210795 -0.001480 6 1 0 -0.751969 -1.058836 0.000412 7 1 0 1.768328 -1.142979 0.001280 8 1 0 3.034446 1.020394 0.000309 9 1 0 1.768553 3.183886 -0.001481 10 1 0 -0.751762 3.100000 -0.002246 11 1 0 -1.792208 1.020636 -0.001248 12 7 0 -0.775333 1.020583 -0.000922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398539 1.398727 0.000000 4 C 2.771989 2.423423 1.398731 0.000000 5 C 2.380485 2.771992 2.398541 1.383836 0.000000 6 H 1.083239 2.182280 3.408774 3.852397 3.327682 7 H 2.136179 1.083533 2.170972 3.414657 3.855296 8 H 3.383864 2.156558 1.085243 2.156557 3.383862 9 H 3.855294 3.414654 2.170971 1.083534 2.136179 10 H 3.327678 3.852399 3.408778 2.182281 1.083239 11 H 2.041825 3.275099 3.741411 3.275097 2.041826 12 N 1.352417 2.360553 2.724535 2.360552 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.521702 0.000000 8 H 4.319738 2.506639 0.000000 9 H 4.934949 4.326866 2.506629 0.000000 10 H 4.158837 4.934951 4.319738 2.521711 0.000000 11 H 2.325146 4.166372 4.826654 4.166374 2.325142 12 N 2.079551 3.339344 3.809779 3.339346 2.079551 11 12 11 H 0.000000 12 N 1.016875 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 -0.666902 -1.190254 -0.000001 2 6 0 0.716772 -1.211698 -0.000001 3 6 0 1.415458 0.000026 0.000001 4 6 0 0.716722 1.211726 0.000001 5 6 0 -0.666947 1.190231 -0.000003 6 1 0 -1.285568 -2.079444 -0.000001 7 1 0 1.234736 -2.163411 0.000000 8 1 0 2.500702 0.000051 0.000001 9 1 0 1.234656 2.163455 0.000003 10 1 0 -1.285653 2.079393 -0.000001 11 1 0 -2.325953 -0.000045 0.000005 12 7 0 -1.309077 -0.000026 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831690 5.6655274 2.8618719 ********************************************************************** 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 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712183 0.544370 -0.034422 -0.035865 -0.053536 0.382042 2 C 0.544370 4.781444 0.514061 -0.018861 -0.035865 -0.024918 3 C -0.034422 0.514061 4.757777 0.514059 -0.034422 0.003233 4 C -0.035865 -0.018861 0.514059 4.781444 0.544373 0.000146 5 C -0.053536 -0.035865 -0.034422 0.544373 4.712183 0.003086 6 H 0.382042 -0.024918 0.003233 0.000146 0.003086 0.473724 7 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.003077 8 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 -0.000107 9 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 0.000009 10 H 0.003086 0.000146 0.003233 -0.024917 0.382042 -0.000135 11 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 -0.004808 12 N 0.360818 -0.013199 -0.042681 -0.013199 0.360816 -0.040620 7 8 9 10 11 12 1 C -0.034452 0.004486 0.000292 0.003086 -0.027770 0.360818 2 C 0.384663 -0.034069 0.003884 0.000146 0.003909 -0.013199 3 C -0.026777 0.381148 -0.026777 0.003233 -0.000051 -0.042681 4 C 0.003884 -0.034069 0.384663 -0.024917 0.003909 -0.013199 5 C 0.000292 0.004486 -0.034452 0.382042 -0.027770 0.360816 6 H -0.003077 -0.000107 0.000009 -0.000135 -0.004808 -0.040620 7 H 0.487327 -0.004567 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004567 0.496743 -0.004567 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004567 0.487327 -0.003077 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003077 0.473724 -0.004808 -0.040621 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358365 0.357177 12 N 0.003384 -0.000012 0.003384 -0.040621 0.357177 6.537353 Mulliken atomic charges: 1 1 C 0.178769 2 C -0.105564 3 C -0.008381 4 C -0.105565 5 C 0.178768 6 H 0.211425 7 H 0.189528 8 H 0.190622 9 H 0.189528 10 H 0.211425 11 H 0.342044 12 N -0.472598 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390194 2 C 0.083963 3 C 0.182241 4 C 0.083963 5 C 0.390193 12 N -0.130554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8723 Y= 0.0000 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7036 ZZ= -11.1738 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2121 YYY= -0.0003 ZZZ= 0.0000 XYY= -2.8374 XXY= -0.0001 XXZ= 0.0001 XZZ= -1.7580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6014 YYYY= -204.4165 ZZZZ= -34.0052 XXXY= 0.0005 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6868 XXZZ= -51.4860 YYZZ= -53.7600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.159885685799D+02 E-N=-9.985004033380D+02 KE= 2.461911101726D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\19- Nov-2012\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine\\ahl10 pyridinium OPT FREQ\\1,1\C,-0.1332409979,-0.1 696895755,0.0000432485\C,1.2504311806,-0.1912300257,0.0005044734\C,1.9 492027131,1.0204443861,-0.0000421883\C,1.2505518935,2.2321929269,-0.00 10421575\C,-0.133118827,2.2107946838,-0.001479808\H,-0.751969168,-1.05 8836171,0.0004116785\H,1.768328284,-1.1429793315,0.0012803143\H,3.0344 459243,1.0203935743,0.0003090627\H,1.7685526599,3.1838860873,-0.001480 5313\H,-0.7517621102,3.0999998576,-0.0022459964\H,-1.7922079699,1.0206 357622,-0.0012475082\N,-0.7753325823,1.0205828257,-0.0009215878\\Versi on=EM64L-G09RevC.01\State=1-A\HF=-248.6680609\RMSD=9.226e-09\RMSF=2.06 4e-06\Dipole=-0.7366308,0.000035,-0.0002361\Quadrupole=5.5538475,2.753 5676,-8.3074151,-0.0001297,0.0044742,-0.0070634\PG=C01 [X(C5H6N1)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 6 minutes 20.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 17:03:38 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------------- ahl10 pyridinium OPT FREQ ------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1332409979,-0.1696895755,0.0000432485 C,0,1.2504311806,-0.1912300257,0.0005044734 C,0,1.9492027131,1.0204443861,-0.0000421883 C,0,1.2505518935,2.2321929269,-0.0010421575 C,0,-0.133118827,2.2107946838,-0.001479808 H,0,-0.751969168,-1.058836171,0.0004116785 H,0,1.768328284,-1.1429793315,0.0012803143 H,0,3.0344459243,1.0203935743,0.0003090627 H,0,1.7685526599,3.1838860873,-0.0014805313 H,0,-0.7517621102,3.0999998576,-0.0022459964 H,0,-1.7922079699,1.0206357622,-0.0012475082 N,0,-0.7753325823,1.0205828257,-0.0009215878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0832 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3524 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3987 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3987 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0852 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3838 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0835 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.0832 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.3524 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0169 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.9409 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.2365 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 116.8226 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.0801 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.4448 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 121.475 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0618 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 119.9693 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.9689 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.0802 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 121.4746 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.4452 calculate D2E/DX2 analytically ! ! A13 A(4,5,10) 123.9413 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.2364 calculate D2E/DX2 analytically ! ! A15 A(10,5,12) 116.8223 calculate D2E/DX2 analytically ! ! A16 A(1,12,5) 123.305 calculate D2E/DX2 analytically ! ! A17 A(1,12,11) 118.3476 calculate D2E/DX2 analytically ! ! A18 A(5,12,11) 118.3474 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 179.9998 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,5) 0.0004 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,11) -179.9998 calculate D2E/DX2 analytically ! ! D7 D(6,1,12,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(6,1,12,11) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 179.9999 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,10) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,12) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,10) -0.0002 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,12) -179.9996 calculate D2E/DX2 analytically ! ! D21 D(4,5,12,1) -0.0006 calculate D2E/DX2 analytically ! ! D22 D(4,5,12,11) 179.9996 calculate D2E/DX2 analytically ! ! D23 D(10,5,12,1) 179.9999 calculate D2E/DX2 analytically ! ! D24 D(10,5,12,11) 0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133241 -0.169690 0.000043 2 6 0 1.250431 -0.191230 0.000504 3 6 0 1.949203 1.020444 -0.000042 4 6 0 1.250552 2.232193 -0.001042 5 6 0 -0.133119 2.210795 -0.001480 6 1 0 -0.751969 -1.058836 0.000412 7 1 0 1.768328 -1.142979 0.001280 8 1 0 3.034446 1.020394 0.000309 9 1 0 1.768553 3.183886 -0.001481 10 1 0 -0.751762 3.100000 -0.002246 11 1 0 -1.792208 1.020636 -0.001248 12 7 0 -0.775333 1.020583 -0.000922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398539 1.398727 0.000000 4 C 2.771989 2.423423 1.398731 0.000000 5 C 2.380485 2.771992 2.398541 1.383836 0.000000 6 H 1.083239 2.182280 3.408774 3.852397 3.327682 7 H 2.136179 1.083533 2.170972 3.414657 3.855296 8 H 3.383864 2.156558 1.085243 2.156557 3.383862 9 H 3.855294 3.414654 2.170971 1.083534 2.136179 10 H 3.327678 3.852399 3.408778 2.182281 1.083239 11 H 2.041825 3.275099 3.741411 3.275097 2.041826 12 N 1.352417 2.360553 2.724535 2.360552 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.521702 0.000000 8 H 4.319738 2.506639 0.000000 9 H 4.934949 4.326866 2.506629 0.000000 10 H 4.158837 4.934951 4.319738 2.521711 0.000000 11 H 2.325146 4.166372 4.826654 4.166374 2.325142 12 N 2.079551 3.339344 3.809779 3.339346 2.079551 11 12 11 H 0.000000 12 N 1.016875 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 -0.666902 -1.190254 -0.000001 2 6 0 0.716772 -1.211698 -0.000001 3 6 0 1.415458 0.000026 0.000001 4 6 0 0.716722 1.211726 0.000001 5 6 0 -0.666947 1.190231 -0.000003 6 1 0 -1.285568 -2.079444 -0.000001 7 1 0 1.234736 -2.163411 0.000000 8 1 0 2.500702 0.000051 0.000001 9 1 0 1.234656 2.163455 0.000003 10 1 0 -1.285653 2.079393 -0.000001 11 1 0 -2.325953 -0.000045 0.000005 12 7 0 -1.309077 -0.000026 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831690 5.6655274 2.8618719 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885685799 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 1 cycles Convg = 0.3411D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27182135. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.12D+01 6.78D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.90D-02 6.57D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-04 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.51D-08 5.99D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.36D-11 2.04D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.17D-14 3.30D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712183 0.544370 -0.034422 -0.035865 -0.053536 0.382042 2 C 0.544370 4.781444 0.514062 -0.018861 -0.035865 -0.024918 3 C -0.034422 0.514062 4.757777 0.514059 -0.034422 0.003233 4 C -0.035865 -0.018861 0.514059 4.781444 0.544373 0.000146 5 C -0.053536 -0.035865 -0.034422 0.544373 4.712184 0.003086 6 H 0.382042 -0.024918 0.003233 0.000146 0.003086 0.473724 7 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.003077 8 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 -0.000107 9 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 0.000009 10 H 0.003086 0.000146 0.003233 -0.024917 0.382042 -0.000135 11 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 -0.004808 12 N 0.360818 -0.013199 -0.042681 -0.013200 0.360816 -0.040620 7 8 9 10 11 12 1 C -0.034452 0.004486 0.000292 0.003086 -0.027770 0.360818 2 C 0.384663 -0.034069 0.003884 0.000146 0.003909 -0.013199 3 C -0.026777 0.381148 -0.026777 0.003233 -0.000051 -0.042681 4 C 0.003884 -0.034069 0.384663 -0.024917 0.003909 -0.013200 5 C 0.000292 0.004486 -0.034452 0.382042 -0.027770 0.360816 6 H -0.003077 -0.000107 0.000009 -0.000135 -0.004808 -0.040620 7 H 0.487327 -0.004567 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004567 0.496743 -0.004567 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004567 0.487327 -0.003077 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003077 0.473724 -0.004808 -0.040621 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358365 0.357177 12 N 0.003384 -0.000012 0.003384 -0.040621 0.357177 6.537353 Mulliken atomic charges: 1 1 C 0.178769 2 C -0.105564 3 C -0.008381 4 C -0.105565 5 C 0.178767 6 H 0.211425 7 H 0.189528 8 H 0.190622 9 H 0.189528 10 H 0.211425 11 H 0.342044 12 N -0.472598 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390194 2 C 0.083964 3 C 0.182241 4 C 0.083963 5 C 0.390192 12 N -0.130554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.165110 2 C -0.103733 3 C 0.203268 4 C -0.103731 5 C 0.165106 6 H 0.123619 7 H 0.112769 8 H 0.103512 9 H 0.112769 10 H 0.123619 11 H 0.299572 12 N -0.201879 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288729 2 C 0.009035 3 C 0.306780 4 C 0.009038 5 C 0.288724 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.097693 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8723 Y= 0.0000 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7036 ZZ= -11.1738 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2121 YYY= -0.0003 ZZZ= 0.0000 XYY= -2.8374 XXY= -0.0001 XXZ= 0.0001 XZZ= -1.7580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6015 YYYY= -204.4165 ZZZZ= -34.0052 XXXY= 0.0005 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6868 XXZZ= -51.4860 YYZZ= -53.7600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.159885685799D+02 E-N=-9.985003999476D+02 KE= 2.461911090909D+02 Exact polarizability: 62.431 0.000 64.524 0.000 0.000 20.227 Approx polarizability: 107.320 0.000 108.847 0.000 0.000 30.181 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.3858 -2.9630 -0.0012 -0.0009 0.0009 0.8916 Low frequencies --- 391.9002 404.3427 620.1995 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 391.9002 404.3427 620.1995 Red. masses -- 2.9458 2.7461 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9882 0.0000 0.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.19 -0.03 0.20 0.00 2 6 0.00 0.00 0.14 0.00 0.00 -0.20 0.03 0.23 0.00 3 6 0.00 0.00 -0.25 0.00 0.00 0.00 0.39 0.00 0.00 4 6 0.00 0.00 0.14 0.00 0.00 0.20 0.03 -0.23 0.00 5 6 0.00 0.00 0.11 0.00 0.00 -0.19 -0.03 -0.20 0.00 6 1 0.00 0.00 0.20 0.00 0.00 0.51 0.25 0.01 0.00 7 1 0.00 0.00 0.29 0.00 0.00 -0.40 -0.25 0.08 0.00 8 1 0.00 0.00 -0.61 0.00 0.00 0.00 0.39 0.00 0.00 9 1 0.00 0.00 0.29 0.00 0.00 0.40 -0.25 -0.08 0.00 10 1 0.00 0.00 0.20 0.00 0.00 -0.51 0.25 -0.01 0.00 11 1 0.00 0.00 -0.46 0.00 0.00 0.00 -0.35 0.00 0.00 12 7 0.00 0.00 -0.21 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 645.1578 676.7427 747.6931 Red. masses -- 6.2044 1.7578 1.5814 Frc consts -- 1.5215 0.4743 0.5209 IR Inten -- 0.2822 89.6612 82.3452 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 2 6 0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.00 -0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 4 6 -0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 5 6 -0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 6 1 0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 7 1 0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.00 0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 9 1 -0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 10 1 -0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 1 0.00 -0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.59 12 7 0.00 0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 854.0729 882.7839 991.8984 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5266 0.5787 0.7408 IR Inten -- 10.7751 0.0000 1.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 2 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 4 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 7 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 8 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 9 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 10 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 11 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 12 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 1005.6688 1022.4364 1047.8074 Red. masses -- 1.3862 6.1853 4.2388 Frc consts -- 0.8260 3.8096 2.7419 IR Inten -- 0.0000 3.6548 0.4354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.03 0.13 0.00 -0.17 -0.19 0.00 2 6 0.00 0.00 0.10 -0.18 0.32 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 4 6 0.00 0.00 -0.10 -0.18 -0.32 0.00 -0.06 0.00 0.00 5 6 0.00 0.00 0.08 0.03 -0.13 0.00 -0.17 0.19 0.00 6 1 0.00 0.00 0.43 -0.01 0.19 0.00 -0.45 -0.02 0.00 7 1 0.00 0.00 -0.55 -0.24 0.32 0.00 -0.25 -0.11 0.00 8 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 9 1 0.00 0.00 0.55 -0.24 -0.32 0.00 -0.25 0.11 0.00 10 1 0.00 0.00 -0.43 -0.01 -0.19 0.00 -0.45 0.02 0.00 11 1 0.00 0.00 0.00 0.39 0.00 0.00 0.17 0.00 0.00 12 7 0.00 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 13 14 15 A A A Frequencies -- 1052.2610 1082.1888 1087.1601 Red. masses -- 1.3586 1.9511 1.7370 Frc consts -- 0.8863 1.3463 1.2096 IR Inten -- 0.4123 2.7413 4.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.15 0.00 0.08 0.08 0.00 2 6 0.00 0.00 -0.08 -0.02 -0.13 0.00 -0.07 0.08 0.00 3 6 0.00 0.00 0.14 0.04 0.00 0.00 0.00 -0.10 0.00 4 6 0.00 0.00 -0.08 -0.02 0.13 0.00 0.07 0.08 0.00 5 6 0.00 0.00 0.01 0.02 -0.15 0.00 -0.08 0.08 0.00 6 1 0.00 0.00 -0.10 -0.17 0.30 0.00 0.35 -0.10 0.00 7 1 0.00 0.00 0.44 -0.45 -0.37 0.00 -0.32 -0.04 0.00 8 1 0.00 0.00 -0.75 0.05 0.00 0.00 0.00 -0.56 0.00 9 1 0.00 0.00 0.44 -0.45 0.37 0.00 0.32 -0.04 0.00 10 1 0.00 0.00 -0.10 -0.17 -0.30 0.00 -0.35 -0.10 0.00 11 1 0.00 0.00 0.04 0.06 0.00 0.00 0.00 -0.38 0.00 12 7 0.00 0.00 0.01 0.06 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1199.7378 1228.7221 1299.7910 Red. masses -- 1.0923 1.1875 1.3932 Frc consts -- 0.9264 1.0563 1.3868 IR Inten -- 2.7165 1.7791 3.1809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.05 -0.06 0.00 -0.05 0.06 0.00 2 6 -0.03 -0.02 0.00 -0.05 0.00 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.03 -0.02 0.00 -0.05 0.00 0.00 -0.02 0.02 0.00 5 6 -0.01 -0.01 0.00 0.05 0.06 0.00 0.05 0.06 0.00 6 1 0.12 -0.08 0.00 0.43 -0.33 0.00 -0.40 0.30 0.00 7 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 -0.04 -0.01 0.00 8 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.19 0.00 9 1 0.45 -0.25 0.00 -0.40 0.19 0.00 0.04 -0.01 0.00 10 1 -0.12 -0.08 0.00 0.43 0.33 0.00 0.40 0.30 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 19 20 21 A A A Frequencies -- 1374.0740 1416.0895 1523.6665 Red. masses -- 2.6456 1.4777 1.9693 Frc consts -- 2.9430 1.7458 2.6936 IR Inten -- 10.6717 3.0787 21.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 2 6 -0.10 -0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 3 6 0.00 0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 4 6 0.10 -0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 5 6 -0.17 -0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 6 1 -0.40 0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 7 1 -0.15 -0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 8 1 0.00 -0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 9 1 0.15 -0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 10 1 0.40 0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 11 1 0.00 -0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 12 7 0.00 0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1580.2422 1656.6311 1676.5387 Red. masses -- 2.0671 3.4729 4.7927 Frc consts -- 3.0413 5.6155 7.9371 IR Inten -- 47.8967 31.8271 33.7930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.00 -0.01 -0.14 0.00 0.28 -0.09 0.00 2 6 0.06 -0.08 0.00 0.10 0.13 0.00 -0.26 -0.05 0.00 3 6 0.00 0.20 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 4 6 -0.06 -0.08 0.00 -0.10 0.13 0.00 -0.26 0.05 0.00 5 6 0.13 0.02 0.00 0.01 -0.14 0.00 0.28 0.09 0.00 6 1 0.25 -0.26 0.00 -0.07 -0.13 0.00 -0.31 0.35 0.00 7 1 -0.04 -0.16 0.00 -0.20 -0.02 0.00 0.19 0.22 0.00 8 1 0.00 -0.48 0.00 0.00 0.23 0.00 0.15 0.00 0.00 9 1 0.04 -0.16 0.00 0.20 -0.02 0.00 0.19 -0.22 0.00 10 1 -0.25 -0.26 0.00 0.07 -0.13 0.00 -0.31 -0.35 0.00 11 1 0.00 -0.60 0.00 0.00 -0.78 0.00 -0.14 0.00 0.00 12 7 0.00 0.07 0.00 0.00 0.26 0.00 -0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3223.3133 3240.1745 3241.6908 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6845 6.7540 6.7797 IR Inten -- 0.3000 0.9864 10.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.03 0.00 2 6 0.01 -0.02 0.00 0.03 -0.05 0.00 0.02 -0.05 0.00 3 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 4 6 0.01 0.02 0.00 -0.03 -0.05 0.00 0.02 0.05 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 6 1 -0.03 -0.05 0.00 -0.18 -0.26 0.00 -0.20 -0.28 0.00 7 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.27 0.50 0.00 8 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 9 1 -0.12 -0.21 0.00 0.30 0.55 0.00 -0.27 -0.50 0.00 10 1 -0.03 0.05 0.00 0.18 -0.26 0.00 -0.20 0.28 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3252.4337 3253.7886 3569.7847 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8448 6.8652 8.1133 IR Inten -- 20.2777 0.3936 158.4642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 5 6 0.03 -0.05 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 6 1 0.36 0.52 0.00 0.35 0.50 0.00 0.01 0.01 0.00 7 1 -0.15 0.27 0.00 -0.17 0.30 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 9 1 0.15 0.27 0.00 -0.17 -0.30 0.00 0.00 0.00 0.00 10 1 -0.36 0.52 0.00 0.35 -0.50 0.00 0.01 -0.01 0.00 11 1 0.00 -0.01 0.00 -0.02 0.00 0.00 1.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06786 318.54779 630.61565 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78317 5.66553 2.86187 Zero-point vibrational energy 270649.1 (Joules/Mol) 64.68668 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.86 581.76 892.33 928.24 973.68 (Kelvin) 1075.76 1228.82 1270.13 1427.12 1446.93 1471.06 1507.56 1513.97 1557.03 1564.18 1726.15 1767.85 1870.11 1976.98 2037.43 2192.21 2273.61 2383.52 2412.16 4637.62 4661.88 4664.06 4679.52 4681.47 5136.12 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107457 Thermal correction to Enthalpy= 0.108401 Thermal correction to Gibbs Free Energy= 0.075585 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560604 Sum of electronic and thermal Enthalpies= -248.559659 Sum of electronic and thermal Free Energies= -248.592476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.430 16.854 69.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.653 10.893 4.372 Vibration 1 0.759 1.487 0.993 Vibration 2 0.770 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.171223D-34 -34.766438 -80.052682 Total V=0 0.445833D+13 12.649172 29.125795 Vib (Bot) 0.678615D-47 -47.168376 -108.609200 Vib (Bot) 1 0.457480D+00 -0.339628 -0.782021 Vib (Bot) 2 0.439400D+00 -0.357140 -0.822346 Vib (Bot) 3 0.235747D+00 -0.627554 -1.444997 Vib (V=0) 0.176699D+01 0.247234 0.569277 Vib (V=0) 1 0.117771D+01 0.071038 0.163570 Vib (V=0) 2 0.116564D+01 0.066563 0.153267 Vib (V=0) 3 0.105279D+01 0.022342 0.051444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896274D+05 4.952441 11.403416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001409 0.000001457 0.000000450 2 6 -0.000006240 -0.000004822 -0.000000063 3 6 0.000005482 0.000001916 -0.000000014 4 6 -0.000002874 0.000003224 -0.000000396 5 6 -0.000001773 -0.000004049 0.000001138 6 1 0.000000373 -0.000000130 0.000000033 7 1 0.000000881 0.000001057 -0.000000095 8 1 -0.000000969 -0.000000300 0.000000103 9 1 0.000000387 -0.000000768 -0.000000127 10 1 0.000000779 0.000000553 -0.000000134 11 1 0.000001234 -0.000000152 -0.000000117 12 7 0.000001311 0.000002015 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000002059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003820 RMS 0.000000953 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01518 0.01633 0.01713 0.02349 0.02427 Eigenvalues --- 0.02570 0.02867 0.03028 0.03099 0.11052 Eigenvalues --- 0.11566 0.12302 0.12546 0.13065 0.13480 Eigenvalues --- 0.19359 0.20481 0.21606 0.30547 0.36560 Eigenvalues --- 0.36912 0.36996 0.37117 0.37118 0.42499 Eigenvalues --- 0.43397 0.45294 0.48651 0.49782 0.54021 Angle between quadratic step and forces= 41.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00000 0.00000 -0.00001 -0.00001 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R4 2.64321 0.00000 0.00000 0.00001 0.00001 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R12 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.16318 0.00000 0.00000 0.00000 0.00000 2.16317 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.08471 0.00000 0.00000 0.00001 0.00001 2.08472 A6 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A7 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A8 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09385 0.00000 0.00000 0.00001 0.00001 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12013 0.00000 0.00000 -0.00001 -0.00001 2.12013 A12 2.08471 0.00000 0.00000 0.00001 0.00001 2.08472 A13 2.16318 0.00000 0.00000 -0.00001 -0.00001 2.16317 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03893 0.00000 0.00000 0.00001 0.00001 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -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 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-9.673370D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3524 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9409 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2365 -DE/DX = 0.0 ! ! A3 A(6,1,12) 116.8226 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0801 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.4448 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.475 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0618 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.9693 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9689 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0802 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.4746 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4452 -DE/DX = 0.0 ! ! A13 A(4,5,10) 123.9413 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2364 -DE/DX = 0.0 ! ! A15 A(10,5,12) 116.8223 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(1,12,11) 118.3476 -DE/DX = 0.0 ! ! A18 A(5,12,11) 118.3474 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0002 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 179.9999 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 179.9998 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) 179.9999 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0005 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) -0.0002 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) -179.9996 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) -0.0006 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) -180.0004 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) 179.9999 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 8 minutes 48.6 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 17:05:51 2012.