Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69466/Gau-27507.inp -scrdir=/home/scan-user-1/run/69466/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3646321.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0. -1.20836 -0.66457 C 0. -1.20766 0.73059 C 0. 0. 1.42752 C 0. 1.20766 0.73059 C 0. 1.20836 -0.66457 H 0. -2.16095 -1.21385 H 0. -2.15989 1.28058 H 0. 0. 2.5272 H 0. 2.15989 1.28058 H 0. 2.16095 -1.21385 H 0. 0. -2.46216 N 0. 0. -1.36256 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) 1.3955 estimate D2E/DX2 ! ! R4 R(2,3) 1.3943 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3943 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3955 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) 119.9834 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0194 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0178 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0014 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0221 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.989 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.989 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0178 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0014 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.9808 estimate D2E/DX2 ! ! A13 A(4,5,10) 119.9972 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9834 estimate D2E/DX2 ! ! A15 A(10,5,12) 120.0194 estimate D2E/DX2 ! ! A16 A(1,12,5) 119.9756 estimate D2E/DX2 ! ! A17 A(1,12,11) 120.0122 estimate D2E/DX2 ! ! A18 A(5,12,11) 120.0122 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,12,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.208358 -0.664571 2 6 0 0.000000 -1.207656 0.730589 3 6 0 0.000000 0.000000 1.427519 4 6 0 0.000000 1.207656 0.730589 5 6 0 0.000000 1.208358 -0.664571 6 1 0 0.000000 -2.160952 -1.213851 7 1 0 0.000000 -2.159894 1.280576 8 1 0 0.000000 0.000000 2.527199 9 1 0 0.000000 2.159894 1.280576 10 1 0 0.000000 2.160952 -1.213851 11 1 0 0.000000 0.000000 -2.462165 12 7 0 0.000000 0.000000 -1.362561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.415983 1.394326 0.000000 4 C 2.789910 2.415313 1.394326 0.000000 5 C 2.416716 2.789910 2.415983 1.395160 0.000000 6 H 1.099610 2.165553 3.412704 3.889520 3.413789 7 H 2.165414 1.099655 2.164886 3.412166 3.889565 8 H 3.412847 2.164773 1.099680 2.164773 3.412847 9 H 3.889565 3.412166 2.164886 1.099655 2.165414 10 H 3.413789 3.889520 3.412704 2.165553 1.099610 11 H 2.165981 3.413518 3.889684 3.413518 2.165981 12 N 1.395464 2.416549 2.790080 2.416549 1.395464 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320320 2.493834 0.000000 9 H 4.989175 4.319787 2.493834 0.000000 10 H 4.321903 4.989175 4.320320 2.494427 0.000000 11 H 2.495596 4.321255 4.989364 4.321255 2.495596 12 N 2.166062 3.413402 3.889760 3.413402 2.166062 11 12 11 H 0.000000 12 N 1.099604 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.208358 0.664987 2 6 0 0.000000 1.207656 -0.730173 3 6 0 0.000000 0.000000 -1.427103 4 6 0 0.000000 -1.207656 -0.730173 5 6 0 0.000000 -1.208358 0.664987 6 1 0 0.000000 2.160952 1.214267 7 1 0 0.000000 2.159894 -1.280160 8 1 0 0.000000 0.000000 -2.526783 9 1 0 0.000000 -2.159894 -1.280160 10 1 0 0.000000 -2.160952 1.214267 11 1 0 0.000000 0.000000 2.462581 12 7 0 0.000000 0.000000 1.362977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6872777 5.4527813 2.7837807 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 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 212.7677636791 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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=27463561. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657012400 A.U. after 14 cycles Convg = 0.4547D-08 -V/T = 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64387 -10.46358 -10.46357 -10.41702 -10.40879 Alpha occ. eigenvalues -- -10.40878 -1.18583 -1.02084 -0.98080 -0.85713 Alpha occ. eigenvalues -- -0.84553 -0.77218 -0.70198 -0.69251 -0.66058 Alpha occ. eigenvalues -- -0.64267 -0.62491 -0.57143 -0.57041 -0.50648 Alpha occ. eigenvalues -- -0.47438 Alpha virt. eigenvalues -- -0.26307 -0.21945 -0.14684 -0.07570 -0.07443 Alpha virt. eigenvalues -- -0.05116 -0.04594 -0.01219 0.01206 0.04768 Alpha virt. eigenvalues -- 0.06925 0.09293 0.10283 0.23390 0.24959 Alpha virt. eigenvalues -- 0.30657 0.31417 0.33506 0.35294 0.38694 Alpha virt. eigenvalues -- 0.39422 0.39745 0.40150 0.41214 0.43899 Alpha virt. eigenvalues -- 0.45822 0.49221 0.56402 0.58599 0.60680 Alpha virt. eigenvalues -- 0.62077 0.63164 0.64222 0.70257 0.71105 Alpha virt. eigenvalues -- 0.76127 0.78568 0.86972 0.88953 0.94126 Alpha virt. eigenvalues -- 0.95922 1.02175 1.03504 1.06396 1.16710 Alpha virt. eigenvalues -- 1.17444 1.19817 1.20019 1.21927 1.26638 Alpha virt. eigenvalues -- 1.49417 1.51170 1.54311 1.65747 1.66682 Alpha virt. eigenvalues -- 1.70187 1.72640 1.75232 1.76092 1.76151 Alpha virt. eigenvalues -- 1.81177 1.84827 1.85672 2.05453 2.06667 Alpha virt. eigenvalues -- 2.09660 2.11053 2.13021 2.17433 2.18543 Alpha virt. eigenvalues -- 2.18920 2.22813 2.23510 2.24426 2.26377 Alpha virt. eigenvalues -- 2.26384 2.35342 2.36904 2.38626 2.42147 Alpha virt. eigenvalues -- 2.52886 2.57184 2.57313 2.76572 2.79884 Alpha virt. eigenvalues -- 2.85630 2.92755 3.00608 3.01078 3.10926 Alpha virt. eigenvalues -- 3.23422 3.26169 3.68958 3.86596 3.93847 Alpha virt. eigenvalues -- 3.95830 4.11428 4.20734 4.53118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.727059 0.543136 -0.034063 -0.032402 -0.051166 0.378325 2 C 0.543136 4.781942 0.516159 -0.025559 -0.032402 -0.026201 3 C -0.034063 0.516159 4.755648 0.516159 -0.034063 0.003354 4 C -0.032402 -0.025559 0.516159 4.781942 0.543136 0.000182 5 C -0.051166 -0.032402 -0.034063 0.543136 4.727059 0.002348 6 H 0.378325 -0.026201 0.003354 0.000182 0.002348 0.470089 7 H -0.033152 0.381072 -0.027467 0.004084 0.000193 -0.003316 8 H 0.004344 -0.033265 0.377366 -0.033265 0.004344 -0.000109 9 H 0.000193 0.004084 -0.027467 0.381072 -0.033152 0.000007 10 H 0.002348 0.000182 0.003354 -0.026201 0.378325 -0.000086 11 H -0.023464 0.002658 -0.000013 0.002658 -0.023464 -0.002997 12 N 0.341036 -0.012824 -0.040593 -0.012824 0.341036 -0.035929 7 8 9 10 11 12 1 C -0.033152 0.004344 0.000193 0.002348 -0.023464 0.341036 2 C 0.381072 -0.033265 0.004084 0.000182 0.002658 -0.012824 3 C -0.027467 0.377366 -0.027467 0.003354 -0.000013 -0.040593 4 C 0.004084 -0.033265 0.381072 -0.026201 0.002658 -0.012824 5 C 0.000193 0.004344 -0.033152 0.378325 -0.023464 0.341036 6 H -0.003316 -0.000109 0.000007 -0.000086 -0.002997 -0.035929 7 H 0.489813 -0.004636 -0.000117 0.000007 -0.000074 0.003078 8 H -0.004636 0.498865 -0.004636 -0.000109 0.000009 -0.000021 9 H -0.000117 -0.004636 0.489813 -0.003316 -0.000074 0.003078 10 H 0.000007 -0.000109 -0.003316 0.470089 -0.002997 -0.035929 11 H -0.000074 0.000009 -0.000074 -0.002997 0.352618 0.332702 12 N 0.003078 -0.000021 0.003078 -0.035929 0.332702 6.629706 Mulliken atomic charges: 1 1 C 0.177806 2 C -0.098983 3 C -0.008373 4 C -0.098983 5 C 0.177806 6 H 0.214331 7 H 0.190515 8 H 0.191112 9 H 0.190515 10 H 0.214331 11 H 0.362438 12 N -0.512517 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.392138 2 C 0.091532 3 C 0.182739 4 C 0.091532 5 C 0.392138 12 N -0.150078 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 443.6940 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9013 Tot= 1.9013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7720 YY= -20.0907 ZZ= -15.9502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8344 YY= 3.8469 ZZ= 7.9875 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.6168 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4788 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7521 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5721 YYYY= -204.0643 ZZZZ= -169.6573 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.0759 XXZZ= -53.7689 YYZZ= -67.3052 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127677636791D+02 E-N=-9.918713366167D+02 KE= 2.457130341535D+02 Symmetry A1 KE= 1.599163843673D+02 Symmetry A2 KE= 2.332509156912D+00 Symmetry B1 KE= 5.009956164048D+00 Symmetry B2 KE= 7.845418446529D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.013552743 -0.009356013 2 6 0.000000000 -0.006878110 -0.004337731 3 6 0.000000000 0.000000000 0.009514022 4 6 0.000000000 0.006878110 -0.004337731 5 6 0.000000000 -0.013552743 -0.009356013 6 1 0.000000000 0.013818555 -0.001863434 7 1 0.000000000 0.007533550 -0.008183702 8 1 0.000000000 0.000000000 -0.009520326 9 1 0.000000000 -0.007533550 -0.008183702 10 1 0.000000000 -0.013818555 -0.001863434 11 1 0.000000000 0.000000000 0.055628411 12 7 0.000000000 0.000000000 -0.008140344 ------------------------------------------------------------------- Cartesian Forces: Max 0.055628411 RMS 0.011368713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055628411 RMS 0.011882618 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 --- 0.01752 0.01834 0.01934 0.01971 0.02074 Eigenvalues --- 0.02157 0.02158 0.02161 0.02164 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.33726 0.42106 Eigenvalues --- 0.42131 0.46391 0.46432 0.46479 0.46550 RFO step: Lambda=-2.03674146D-02 EMin= 1.75178749D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05348520 RMS(Int)= 0.00104271 Iteration 2 RMS(Cart)= 0.00122265 RMS(Int)= 0.00013579 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013579 ClnCor: largest displacement from symmetrization is 2.69D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01252 0.00000 -0.02584 -0.02583 2.61064 R2 2.07796 -0.01104 0.00000 -0.03087 -0.03087 2.04709 R3 2.63704 -0.03750 0.00000 -0.08139 -0.08117 2.55587 R4 2.63490 0.00135 0.00000 0.00671 0.00650 2.64139 R5 2.07805 -0.01062 0.00000 -0.02969 -0.02969 2.04836 R6 2.63490 0.00135 0.00000 0.00671 0.00650 2.64139 R7 2.07809 -0.00952 0.00000 -0.02663 -0.02663 2.05147 R8 2.63647 -0.01252 0.00000 -0.02584 -0.02583 2.61064 R9 2.07805 -0.01062 0.00000 -0.02969 -0.02969 2.04836 R10 2.07796 -0.01104 0.00000 -0.03087 -0.03087 2.04709 R11 2.63704 -0.03750 0.00000 -0.08139 -0.08117 2.55587 R12 2.07795 -0.05563 0.00000 -0.15555 -0.15555 1.92240 A1 2.09435 0.00904 0.00000 0.05386 0.05376 2.14810 A2 2.09411 -0.00037 0.00000 -0.00961 -0.00939 2.08471 A3 2.09473 -0.00866 0.00000 -0.04426 -0.04437 2.05037 A4 2.09471 -0.00466 0.00000 -0.01133 -0.01155 2.08316 A5 2.09406 -0.00112 0.00000 -0.01345 -0.01335 2.08071 A6 2.09442 0.00578 0.00000 0.02478 0.02489 2.11931 A7 2.09478 -0.00558 0.00000 -0.00712 -0.00755 2.08723 A8 2.09420 0.00279 0.00000 0.00356 0.00377 2.09798 A9 2.09420 0.00279 0.00000 0.00356 0.00377 2.09798 A10 2.09471 -0.00466 0.00000 -0.01133 -0.01155 2.08316 A11 2.09442 0.00578 0.00000 0.02478 0.02489 2.11931 A12 2.09406 -0.00112 0.00000 -0.01345 -0.01335 2.08071 A13 2.09435 0.00904 0.00000 0.05386 0.05376 2.14810 A14 2.09411 -0.00037 0.00000 -0.00961 -0.00939 2.08471 A15 2.09473 -0.00866 0.00000 -0.04426 -0.04437 2.05037 A16 2.09397 0.01565 0.00000 0.04900 0.04942 2.14339 A17 2.09461 -0.00782 0.00000 -0.02450 -0.02471 2.06990 A18 2.09461 -0.00782 0.00000 -0.02450 -0.02471 2.06990 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.055628 0.000450 NO RMS Force 0.011883 0.000300 NO Maximum Displacement 0.264056 0.001800 NO RMS Displacement 0.053619 0.001200 NO Predicted change in Energy=-1.079012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.187520 -0.657780 2 6 0 0.000000 -1.207988 0.723558 3 6 0 0.000000 0.000000 1.426771 4 6 0 0.000000 1.207988 0.723558 5 6 0 0.000000 1.187520 -0.657780 6 1 0 0.000000 -2.086375 -1.262381 7 1 0 0.000000 -2.161772 1.238562 8 1 0 0.000000 0.000000 2.512361 9 1 0 0.000000 2.161772 1.238562 10 1 0 0.000000 2.086375 -1.262381 11 1 0 0.000000 0.000000 -2.322432 12 7 0 0.000000 0.000000 -1.305141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381490 0.000000 3 C 2.399074 1.397764 0.000000 4 C 2.765240 2.415976 1.397764 0.000000 5 C 2.375039 2.765240 2.399074 1.381490 0.000000 6 H 1.083274 2.171525 3.403601 3.846658 3.329253 7 H 2.131967 1.083943 2.169949 3.408887 3.848879 8 H 3.385262 2.158483 1.085589 2.158483 3.385262 9 H 3.848879 3.408887 2.169949 1.083943 2.131967 10 H 3.329253 3.846658 3.403601 2.171525 1.083274 11 H 2.044815 3.276781 3.749203 3.276781 2.044815 12 N 1.352508 2.361113 2.731912 2.361113 1.352508 6 7 8 9 10 6 H 0.000000 7 H 2.502080 0.000000 8 H 4.312961 2.509147 0.000000 9 H 4.929652 4.323543 2.509147 0.000000 10 H 4.172749 4.929652 4.312961 2.502080 0.000000 11 H 2.340228 4.165806 4.834793 4.165806 2.340228 12 N 2.086813 3.338216 3.817502 3.338216 2.086813 11 12 11 H 0.000000 12 N 1.017291 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.187520 0.666066 2 6 0 0.000000 1.207988 -0.715273 3 6 0 0.000000 0.000000 -1.418486 4 6 0 0.000000 -1.207988 -0.715273 5 6 0 0.000000 -1.187520 0.666066 6 1 0 0.000000 2.086375 1.270667 7 1 0 0.000000 2.161772 -1.230277 8 1 0 0.000000 0.000000 -2.504075 9 1 0 0.000000 -2.161772 -1.230277 10 1 0 0.000000 -2.086375 1.270667 11 1 0 0.000000 0.000000 2.330717 12 7 0 0.000000 0.000000 1.313426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8049378 5.6576047 2.8651622 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 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 216.1009736060 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667992574 A.U. after 13 cycles Convg = 0.1584D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.001248889 -0.001446852 2 6 0.000000000 -0.001316301 0.002658623 3 6 0.000000000 0.000000000 -0.000460612 4 6 0.000000000 0.001316301 0.002658623 5 6 0.000000000 0.001248889 -0.001446852 6 1 0.000000000 0.000906121 -0.001353208 7 1 0.000000000 0.000200706 -0.000047364 8 1 0.000000000 0.000000000 -0.000326124 9 1 0.000000000 -0.000200706 -0.000047364 10 1 0.000000000 -0.000906121 -0.001353208 11 1 0.000000000 0.000000000 0.000377505 12 7 0.000000000 0.000000000 0.000786833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658623 RMS 0.000933597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002212633 RMS 0.000766618 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= -1.10D-02 DEPred=-1.08D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2668D-01 Trust test= 1.02D+00 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01752 0.01827 0.01947 0.01985 0.02071 Eigenvalues --- 0.02158 0.02158 0.02161 0.02164 0.15730 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.21803 0.22000 0.22035 0.33710 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.34710 0.41858 Eigenvalues --- 0.42089 0.46321 0.46390 0.46549 0.48179 RFO step: Lambda=-1.21287678D-04 EMin= 1.75178749D-02 Quartic linear search produced a step of 0.02103. Iteration 1 RMS(Cart)= 0.00532693 RMS(Int)= 0.00003086 Iteration 2 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 ClnCor: largest displacement from symmetrization is 7.45D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 0.00221 -0.00054 0.00538 0.00483 2.61547 R2 2.04709 0.00000 -0.00065 0.00067 0.00002 2.04711 R3 2.55587 -0.00027 -0.00171 0.00087 -0.00083 2.55504 R4 2.64139 0.00106 0.00014 0.00232 0.00246 2.64385 R5 2.04836 -0.00020 -0.00062 0.00003 -0.00060 2.04776 R6 2.64139 0.00106 0.00014 0.00232 0.00246 2.64385 R7 2.05147 -0.00033 -0.00056 -0.00042 -0.00098 2.05048 R8 2.61064 0.00221 -0.00054 0.00538 0.00483 2.61547 R9 2.04836 -0.00020 -0.00062 0.00003 -0.00060 2.04776 R10 2.04709 0.00000 -0.00065 0.00067 0.00002 2.04711 R11 2.55587 -0.00027 -0.00171 0.00087 -0.00083 2.55504 R12 1.92240 -0.00038 -0.00327 0.00216 -0.00111 1.92129 A1 2.14810 0.00189 0.00113 0.01037 0.01149 2.15960 A2 2.08471 -0.00044 -0.00020 -0.00210 -0.00229 2.08243 A3 2.05037 -0.00145 -0.00093 -0.00827 -0.00921 2.04116 A4 2.08316 -0.00087 -0.00024 -0.00345 -0.00370 2.07946 A5 2.08071 0.00049 -0.00028 0.00259 0.00231 2.08302 A6 2.11931 0.00038 0.00052 0.00086 0.00139 2.12070 A7 2.08723 0.00106 -0.00016 0.00567 0.00550 2.09273 A8 2.09798 -0.00053 0.00008 -0.00283 -0.00275 2.09523 A9 2.09798 -0.00053 0.00008 -0.00283 -0.00275 2.09523 A10 2.08316 -0.00087 -0.00024 -0.00345 -0.00370 2.07946 A11 2.11931 0.00038 0.00052 0.00086 0.00139 2.12070 A12 2.08071 0.00049 -0.00028 0.00259 0.00231 2.08302 A13 2.14810 0.00189 0.00113 0.01037 0.01149 2.15960 A14 2.08471 -0.00044 -0.00020 -0.00210 -0.00229 2.08243 A15 2.05037 -0.00145 -0.00093 -0.00827 -0.00921 2.04116 A16 2.14339 0.00155 0.00104 0.00543 0.00648 2.14986 A17 2.06990 -0.00077 -0.00052 -0.00271 -0.00324 2.06666 A18 2.06990 -0.00077 -0.00052 -0.00271 -0.00324 2.06666 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.020752 0.001800 NO RMS Displacement 0.005325 0.001200 NO Predicted change in Energy=-6.851031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.189224 -0.657619 2 6 0 0.000000 -1.211042 0.726257 3 6 0 0.000000 0.000000 1.426796 4 6 0 0.000000 1.211042 0.726257 5 6 0 0.000000 1.189224 -0.657619 6 1 0 0.000000 -2.080493 -1.273363 7 1 0 0.000000 -2.163847 1.242407 8 1 0 0.000000 0.000000 2.511866 9 1 0 0.000000 2.163847 1.242407 10 1 0 0.000000 2.080493 -1.273363 11 1 0 0.000000 0.000000 -2.317626 12 7 0 0.000000 0.000000 -1.300923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384048 0.000000 3 C 2.399800 1.399064 0.000000 4 C 2.770630 2.422085 1.399064 0.000000 5 C 2.378448 2.770630 2.399800 1.384048 0.000000 6 H 1.083283 2.180464 3.408711 3.851322 3.327189 7 H 2.135414 1.083628 2.171689 3.414131 3.853983 8 H 3.385246 2.157550 1.085070 2.157550 3.385246 9 H 3.853983 3.414131 2.171689 1.083628 2.135414 10 H 3.327189 3.851322 3.408711 2.180464 1.083283 11 H 2.042028 3.275950 3.744422 3.275950 2.042028 12 N 1.352070 2.361373 2.727719 2.361373 1.352070 6 7 8 9 10 6 H 0.000000 7 H 2.517151 0.000000 8 H 4.319307 2.508737 0.000000 9 H 4.933916 4.327694 2.508737 0.000000 10 H 4.160986 4.933916 4.319307 2.517151 0.000000 11 H 2.327861 4.166062 4.829492 4.166062 2.327861 12 N 2.080676 3.339276 3.812789 3.339276 2.080676 11 12 11 H 0.000000 12 N 1.016703 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.189224 0.667161 2 6 0 0.000000 1.211042 -0.716715 3 6 0 0.000000 0.000000 -1.417254 4 6 0 0.000000 -1.211042 -0.716715 5 6 0 0.000000 -1.189224 0.667161 6 1 0 0.000000 2.080493 1.282904 7 1 0 0.000000 2.163847 -1.232866 8 1 0 0.000000 0.000000 -2.502324 9 1 0 0.000000 -2.163847 -1.232866 10 1 0 0.000000 -2.080493 1.282904 11 1 0 0.000000 0.000000 2.327168 12 7 0 0.000000 0.000000 1.310465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7887645 5.6586000 2.8614711 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 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 215.9779343077 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668069290 A.U. after 10 cycles Convg = 0.8861D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000642596 0.000367451 2 6 0.000000000 0.000102545 0.000125869 3 6 0.000000000 0.000000000 -0.000892211 4 6 0.000000000 -0.000102545 0.000125869 5 6 0.000000000 0.000642596 0.000367451 6 1 0.000000000 0.000191320 -0.000240451 7 1 0.000000000 0.000086255 0.000056144 8 1 0.000000000 0.000000000 0.000086183 9 1 0.000000000 -0.000086255 0.000056144 10 1 0.000000000 -0.000191320 -0.000240451 11 1 0.000000000 0.000000000 -0.000142636 12 7 0.000000000 0.000000000 0.000330640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892211 RMS 0.000252310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000496458 RMS 0.000170477 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= -7.67D-05 DEPred=-6.85D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6923D-02 Trust test= 1.12D+00 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01752 0.01826 0.01950 0.01988 0.02070 Eigenvalues --- 0.02158 0.02158 0.02161 0.02164 0.13131 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16172 Eigenvalues --- 0.20271 0.22000 0.22038 0.33703 0.33720 Eigenvalues --- 0.33723 0.33725 0.33760 0.35066 0.42116 Eigenvalues --- 0.43766 0.46390 0.46549 0.46863 0.50614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.67714172D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17681 -0.17681 Iteration 1 RMS(Cart)= 0.00142440 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 7.58D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61547 -0.00022 0.00085 -0.00122 -0.00037 2.61510 R2 2.04711 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R3 2.55504 0.00022 -0.00015 0.00069 0.00054 2.55558 R4 2.64385 -0.00023 0.00043 -0.00098 -0.00054 2.64331 R5 2.04776 -0.00005 -0.00011 -0.00010 -0.00021 2.04755 R6 2.64385 -0.00023 0.00043 -0.00098 -0.00054 2.64331 R7 2.05048 0.00009 -0.00017 0.00042 0.00025 2.05074 R8 2.61547 -0.00022 0.00085 -0.00122 -0.00037 2.61510 R9 2.04776 -0.00005 -0.00011 -0.00010 -0.00021 2.04755 R10 2.04711 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R11 2.55504 0.00022 -0.00015 0.00069 0.00054 2.55558 R12 1.92129 0.00014 -0.00020 0.00060 0.00040 1.92169 A1 2.15960 0.00045 0.00203 0.00137 0.00340 2.16300 A2 2.08243 -0.00026 -0.00040 -0.00096 -0.00137 2.08106 A3 2.04116 -0.00018 -0.00163 -0.00041 -0.00204 2.03913 A4 2.07946 -0.00015 -0.00065 -0.00043 -0.00108 2.07838 A5 2.08302 0.00017 0.00041 0.00084 0.00125 2.08427 A6 2.12070 -0.00002 0.00025 -0.00041 -0.00017 2.12053 A7 2.09273 0.00050 0.00097 0.00165 0.00262 2.09535 A8 2.09523 -0.00025 -0.00049 -0.00082 -0.00131 2.09392 A9 2.09523 -0.00025 -0.00049 -0.00082 -0.00131 2.09392 A10 2.07946 -0.00015 -0.00065 -0.00043 -0.00108 2.07838 A11 2.12070 -0.00002 0.00025 -0.00041 -0.00017 2.12053 A12 2.08302 0.00017 0.00041 0.00084 0.00125 2.08427 A13 2.15960 0.00045 0.00203 0.00137 0.00340 2.16300 A14 2.08243 -0.00026 -0.00040 -0.00096 -0.00137 2.08106 A15 2.04116 -0.00018 -0.00163 -0.00041 -0.00204 2.03913 A16 2.14986 0.00033 0.00114 0.00114 0.00228 2.15215 A17 2.06666 -0.00016 -0.00057 -0.00057 -0.00114 2.06552 A18 2.06666 -0.00016 -0.00057 -0.00057 -0.00114 2.06552 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.004491 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-4.534892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.190208 -0.657191 2 6 0 0.000000 -1.211711 0.726494 3 6 0 0.000000 0.000000 1.425304 4 6 0 0.000000 1.211711 0.726494 5 6 0 0.000000 1.190208 -0.657191 6 1 0 0.000000 -2.079482 -1.275739 7 1 0 0.000000 -2.163657 1.244001 8 1 0 0.000000 0.000000 2.510506 9 1 0 0.000000 2.163657 1.244001 10 1 0 0.000000 2.079482 -1.275739 11 1 0 0.000000 0.000000 -2.316190 12 7 0 0.000000 0.000000 -1.299273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.398620 1.398777 0.000000 4 C 2.771967 2.423422 1.398777 0.000000 5 C 2.380417 2.771967 2.398620 1.383852 0.000000 6 H 1.083240 2.182193 3.408794 3.852387 3.327683 7 H 2.135914 1.083519 2.171240 3.414809 3.855248 8 H 3.383918 2.156604 1.085203 2.156604 3.383918 9 H 3.855248 3.414809 2.171240 1.083519 2.135914 10 H 3.327683 3.852387 3.408794 2.182193 1.083240 11 H 2.041782 3.275084 3.741494 3.275084 2.041782 12 N 1.352356 2.360504 2.724577 2.360504 1.352356 6 7 8 9 10 6 H 0.000000 7 H 2.521145 0.000000 8 H 4.319710 2.507079 0.000000 9 H 4.934908 4.327314 2.507079 0.000000 10 H 4.158963 4.934908 4.319710 2.521145 0.000000 11 H 2.325249 4.166098 4.826696 4.166098 2.325249 12 N 2.079615 3.339109 3.809779 3.339109 2.079615 11 12 11 H 0.000000 12 N 1.016917 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190208 0.666944 2 6 0 0.000000 1.211711 -0.716741 3 6 0 0.000000 0.000000 -1.415550 4 6 0 0.000000 -1.211711 -0.716741 5 6 0 0.000000 -1.190208 0.666944 6 1 0 0.000000 2.079482 1.285492 7 1 0 0.000000 2.163657 -1.234247 8 1 0 0.000000 0.000000 -2.500753 9 1 0 0.000000 -2.163657 -1.234247 10 1 0 0.000000 -2.079482 1.285492 11 1 0 0.000000 0.000000 2.325943 12 7 0 0.000000 0.000000 1.309026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831360 5.6655869 2.8618790 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 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 215.9890632895 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) 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=27462685. SCF Done: E(RB3LYP) = -248.668073954 A.U. after 7 cycles Convg = 0.6655D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000018457 0.000075925 2 6 0.000000000 0.000025908 -0.000055519 3 6 0.000000000 0.000000000 -0.000029829 4 6 0.000000000 -0.000025908 -0.000055519 5 6 0.000000000 0.000018457 0.000075925 6 1 0.000000000 0.000010739 -0.000017878 7 1 0.000000000 0.000013730 0.000055755 8 1 0.000000000 0.000000000 0.000028365 9 1 0.000000000 -0.000013730 0.000055755 10 1 0.000000000 -0.000010739 -0.000017878 11 1 0.000000000 0.000000000 0.000039809 12 7 0.000000000 0.000000000 -0.000154910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154910 RMS 0.000038894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063206 RMS 0.000023430 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= -4.66D-06 DEPred=-4.53D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.79D-03 DXNew= 8.4853D-01 2.3358D-02 Trust test= 1.03D+00 RLast= 7.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01752 0.01826 0.01950 0.01989 0.02070 Eigenvalues --- 0.02158 0.02158 0.02161 0.02164 0.12008 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16442 Eigenvalues --- 0.21261 0.22000 0.22143 0.33716 0.33720 Eigenvalues --- 0.33725 0.33751 0.33795 0.34758 0.42126 Eigenvalues --- 0.42524 0.46390 0.46549 0.46603 0.51727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.30240922D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03540 -0.03800 0.00260 Iteration 1 RMS(Cart)= 0.00017800 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.79D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61510 0.00000 -0.00003 0.00003 0.00000 2.61511 R2 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R3 2.55558 0.00004 0.00002 0.00009 0.00011 2.55569 R4 2.64331 -0.00004 -0.00003 -0.00008 -0.00011 2.64320 R5 2.04755 0.00001 -0.00001 0.00004 0.00004 2.04759 R6 2.64331 -0.00004 -0.00003 -0.00008 -0.00011 2.64320 R7 2.05074 0.00003 0.00001 0.00008 0.00009 2.05082 R8 2.61510 0.00000 -0.00003 0.00003 0.00000 2.61511 R9 2.04755 0.00001 -0.00001 0.00004 0.00004 2.04759 R10 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R11 2.55558 0.00004 0.00002 0.00009 0.00011 2.55569 R12 1.92169 -0.00004 0.00002 -0.00014 -0.00012 1.92157 A1 2.16300 0.00002 0.00009 0.00009 0.00018 2.16319 A2 2.08106 0.00001 -0.00004 0.00008 0.00004 2.08109 A3 2.03913 -0.00003 -0.00005 -0.00017 -0.00022 2.03891 A4 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A5 2.08427 0.00005 0.00004 0.00033 0.00037 2.08464 A6 2.12053 -0.00006 -0.00001 -0.00037 -0.00038 2.12015 A7 2.09535 0.00001 0.00008 -0.00004 0.00004 2.09539 A8 2.09392 0.00000 -0.00004 0.00002 -0.00002 2.09390 A9 2.09392 0.00000 -0.00004 0.00002 -0.00002 2.09390 A10 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A11 2.12053 -0.00006 -0.00001 -0.00037 -0.00038 2.12015 A12 2.08427 0.00005 0.00004 0.00033 0.00037 2.08464 A13 2.16300 0.00002 0.00009 0.00009 0.00018 2.16319 A14 2.08106 0.00001 -0.00004 0.00008 0.00004 2.08109 A15 2.03913 -0.00003 -0.00005 -0.00017 -0.00022 2.03891 A16 2.15215 -0.00005 0.00006 -0.00020 -0.00014 2.15201 A17 2.06552 0.00002 -0.00003 0.00010 0.00007 2.06559 A18 2.06552 0.00002 -0.00003 0.00010 0.00007 2.06559 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-7.097421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3839 -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) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3839 -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) 123.9308 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2359 -DE/DX = 0.0 ! ! A3 A(6,1,12) 116.8333 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0823 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.4201 -DE/DX = 0.0001 ! ! A6 A(3,2,7) 121.4976 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.0548 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.9726 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9726 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0823 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.4976 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 119.4201 -DE/DX = 0.0001 ! ! A13 A(4,5,10) 123.9308 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2359 -DE/DX = 0.0 ! ! A15 A(10,5,12) 116.8333 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.3089 -DE/DX = 0.0 ! ! A17 A(1,12,11) 118.3456 -DE/DX = 0.0 ! ! A18 A(5,12,11) 118.3456 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -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) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.190208 -0.657191 2 6 0 0.000000 -1.211711 0.726494 3 6 0 0.000000 0.000000 1.425304 4 6 0 0.000000 1.211711 0.726494 5 6 0 0.000000 1.190208 -0.657191 6 1 0 0.000000 -2.079482 -1.275739 7 1 0 0.000000 -2.163657 1.244001 8 1 0 0.000000 0.000000 2.510506 9 1 0 0.000000 2.163657 1.244001 10 1 0 0.000000 2.079482 -1.275739 11 1 0 0.000000 0.000000 -2.316190 12 7 0 0.000000 0.000000 -1.299273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.398620 1.398777 0.000000 4 C 2.771967 2.423422 1.398777 0.000000 5 C 2.380417 2.771967 2.398620 1.383852 0.000000 6 H 1.083240 2.182193 3.408794 3.852387 3.327683 7 H 2.135914 1.083519 2.171240 3.414809 3.855248 8 H 3.383918 2.156604 1.085203 2.156604 3.383918 9 H 3.855248 3.414809 2.171240 1.083519 2.135914 10 H 3.327683 3.852387 3.408794 2.182193 1.083240 11 H 2.041782 3.275084 3.741494 3.275084 2.041782 12 N 1.352356 2.360504 2.724577 2.360504 1.352356 6 7 8 9 10 6 H 0.000000 7 H 2.521145 0.000000 8 H 4.319710 2.507079 0.000000 9 H 4.934908 4.327314 2.507079 0.000000 10 H 4.158963 4.934908 4.319710 2.521145 0.000000 11 H 2.325249 4.166098 4.826696 4.166098 2.325249 12 N 2.079615 3.339109 3.809779 3.339109 2.079615 11 12 11 H 0.000000 12 N 1.016917 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190208 0.666944 2 6 0 0.000000 1.211711 -0.716741 3 6 0 0.000000 0.000000 -1.415550 4 6 0 0.000000 -1.211711 -0.716741 5 6 0 0.000000 -1.190208 0.666944 6 1 0 0.000000 2.079482 1.285492 7 1 0 0.000000 2.163657 -1.234247 8 1 0 0.000000 0.000000 -2.500753 9 1 0 0.000000 -2.163657 -1.234247 10 1 0 0.000000 -2.079482 1.285492 11 1 0 0.000000 0.000000 2.325943 12 7 0 0.000000 0.000000 1.309026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831360 5.6655869 2.8618790 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02629 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32157 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78771 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76373 1.76525 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08227 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16482 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61723 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03179 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712269 0.544348 -0.034410 -0.035855 -0.053546 0.382043 2 C 0.544348 4.781387 0.514060 -0.018871 -0.035855 -0.024923 3 C -0.034410 0.514060 4.757841 0.514060 -0.034410 0.003233 4 C -0.035855 -0.018871 0.514060 4.781387 0.544348 0.000146 5 C -0.053546 -0.035855 -0.034410 0.544348 4.712269 0.003085 6 H 0.382043 -0.024923 0.003233 0.000146 0.003085 0.473717 7 H -0.034469 0.384673 -0.026766 0.003882 0.000292 -0.003081 8 H 0.004484 -0.034063 0.381155 -0.034063 0.004484 -0.000107 9 H 0.000292 0.003882 -0.026766 0.384673 -0.034469 0.000009 10 H 0.003085 0.000146 0.003233 -0.024923 0.382043 -0.000135 11 H -0.027776 0.003910 -0.000052 0.003910 -0.027776 -0.004808 12 N 0.360883 -0.013240 -0.042671 -0.013240 0.360883 -0.040610 7 8 9 10 11 12 1 C -0.034469 0.004484 0.000292 0.003085 -0.027776 0.360883 2 C 0.384673 -0.034063 0.003882 0.000146 0.003910 -0.013240 3 C -0.026766 0.381155 -0.026766 0.003233 -0.000052 -0.042671 4 C 0.003882 -0.034063 0.384673 -0.024923 0.003910 -0.013240 5 C 0.000292 0.004484 -0.034469 0.382043 -0.027776 0.360883 6 H -0.003081 -0.000107 0.000009 -0.000135 -0.004808 -0.040610 7 H 0.487335 -0.004562 -0.000109 0.000009 -0.000105 0.003386 8 H -0.004562 0.496696 -0.004562 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004562 0.487335 -0.003081 -0.000105 0.003386 10 H 0.000009 -0.000107 -0.003081 0.473717 -0.004808 -0.040610 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358385 0.357163 12 N 0.003386 -0.000012 0.003386 -0.040610 0.357163 6.537149 Mulliken atomic charges: 1 1 C 0.178652 2 C -0.105454 3 C -0.008509 4 C -0.105454 5 C 0.178652 6 H 0.211429 7 H 0.189515 8 H 0.190644 9 H 0.189515 10 H 0.211429 11 H 0.342048 12 N -0.472467 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390081 2 C 0.084061 3 C 0.182135 4 C 0.084061 5 C 0.390081 12 N -0.130418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1661 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4045 YY= -20.5248 ZZ= -16.7626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1739 YY= 3.7059 ZZ= 7.4680 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2128 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7584 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8394 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0055 YYYY= -204.3917 ZZZZ= -173.6008 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7607 XXZZ= -51.4851 YYZZ= -64.6984 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159890632895D+02 E-N=-9.985013354424D+02 KE= 2.461911145926D+02 Symmetry A1 KE= 1.602107803346D+02 Symmetry A2 KE= 2.340144602930D+00 Symmetry B1 KE= 5.025401119278D+00 Symmetry B2 KE= 7.861478853584D+01 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\20- Jan-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Title Card Requi red\\1,1\C,0.,-1.1902083631,-0.657190822\C,0.,-1.2117110691,0.72649444 54\C,0.,0.,1.4253035435\C,0.,1.2117110691,0.7264944454\C,0.,1.19020836 31,-0.657190822\H,0.,-2.0794816734,-1.2757391183\H,0.,-2.1636568418,1. 244000585\H,0.,0.,2.5105060814\H,0.,2.1636568418,1.244000585\H,0.,2.07 94816734,-1.2757391183\H,0.,0.,-2.3161901714\N,0.,0.,-1.2992731136\\Ve rsion=EM64L-G09RevC.01\State=1-A1\HF=-248.668074\RMSD=6.655e-09\RMSF=3 .889e-05\Dipole=0.,0.,-0.7367846\Quadrupole=-8.3075227,2.7552125,5.552 3102,0.,0.,0.\PG=C02V [C2(H1C1N1H1),SGV(C4H4)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 52.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 23:20:24 2013.