Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66089/Gau-4520.inp -scrdir=/home/scan-user-1/run/66089/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4521. 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.2949868.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; ----------------------- pyridinium optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.50475 -0.47945 0. C 1.20229 0.7283 0. C 0.50463 1.93681 -0.0012 C -0.89019 1.93673 -0.00168 C -1.58779 0.72852 -0.00068 H -1.44017 -1.43177 0.00045 H 1.05426 -1.43197 0.00132 H 2.30197 0.72838 0.00063 H 1.05483 2.88895 -0.00126 H -1.44031 2.88901 -0.00263 H -2.6874 0.72871 -0.00086 N -0.89041 -0.47945 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 estimate D2E/DX2 ! ! R2 R(1,7) 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.3952 estimate D2E/DX2 ! ! R4 R(2,3) 1.3954 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3948 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3948 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0106 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0086 estimate D2E/DX2 ! ! A3 A(7,1,12) 119.9808 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9942 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0128 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.993 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.994 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9811 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0249 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0047 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A13 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.008 estimate D2E/DX2 ! ! A16 A(1,12,5) 119.9985 estimate D2E/DX2 ! ! A17 A(1,12,6) 119.9972 estimate D2E/DX2 ! ! A18 A(5,12,6) 120.0043 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.9777 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.041 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -0.0568 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.9619 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0323 estimate D2E/DX2 ! ! D6 D(2,1,12,6) -179.9729 estimate D2E/DX2 ! ! D7 D(7,1,12,5) 179.9532 estimate D2E/DX2 ! ! D8 D(7,1,12,6) -0.052 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0341 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9964 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9846 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0151 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0131 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9995 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9563 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0311 estimate D2E/DX2 ! ! D17 D(3,4,5,11) 179.9881 estimate D2E/DX2 ! ! D18 D(3,4,5,12) -0.0376 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D20 D(10,4,5,12) 179.975 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0149 estimate D2E/DX2 ! ! D22 D(4,5,12,6) -179.9798 estimate D2E/DX2 ! ! D23 D(11,5,12,1) 179.9892 estimate D2E/DX2 ! ! D24 D(11,5,12,6) -0.0056 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 0.504749 -0.479452 0.000000 2 6 0 1.202287 0.728299 0.000000 3 6 0 0.504633 1.936808 -0.001199 4 6 0 -0.890192 1.936730 -0.001678 5 6 0 -1.587793 0.728524 -0.000682 6 1 0 -1.440170 -1.431769 0.000450 7 1 0 1.054257 -1.431965 0.001315 8 1 0 2.301967 0.728379 0.000634 9 1 0 1.054833 2.888951 -0.001258 10 1 0 -1.440314 2.889011 -0.002631 11 1 0 -2.687397 0.728707 -0.000862 12 7 0 -0.890411 -0.479452 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394712 0.000000 3 C 2.416260 1.395427 0.000000 4 C 2.789946 2.416356 1.394825 0.000000 5 C 2.416183 2.790080 2.416236 1.395138 0.000000 6 H 2.165553 3.412986 3.889675 3.413102 2.165331 7 H 1.099655 2.165330 3.413316 3.889601 3.412938 8 H 2.165375 1.099680 2.165806 3.413209 3.889760 9 H 3.413024 2.165678 1.099680 2.165606 3.413344 10 H 3.889707 3.413506 2.165528 1.099761 2.165516 11 H 3.413128 3.889684 3.412999 2.165471 1.099604 12 N 1.395160 2.416205 2.790065 2.416183 1.394829 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 1.099610 2.165414 3.413229 3.889745 3.413055 11 12 11 H 0.000000 12 N 2.165365 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 0.664614 1.208298 -0.000365 2 6 0 -0.730098 1.208098 0.000194 3 6 0 -1.427516 -0.000548 -0.000075 4 6 0 -0.729681 -1.208258 -0.000185 5 6 0 0.665457 -1.207885 0.000252 6 1 0 2.462159 0.000636 0.000014 7 1 0 1.214481 2.160604 0.000218 8 1 0 -1.280287 2.160247 0.000537 9 1 0 -2.527196 -0.000455 0.000306 10 1 0 -1.279039 -2.160980 -0.000405 11 1 0 1.215381 -2.160099 0.000364 12 7 0 1.362549 0.000259 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6862656 5.4533613 2.7836895 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 212.7650962881 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) = -248.657099946 A.U. after 13 cycles Convg = 0.8089D-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 -- -14.64383 -10.46354 -10.46346 -10.41721 -10.40885 Alpha occ. eigenvalues -- -10.40883 -1.18603 -1.02068 -0.98088 -0.85709 Alpha occ. eigenvalues -- -0.84556 -0.77225 -0.70194 -0.69249 -0.66051 Alpha occ. eigenvalues -- -0.64269 -0.62501 -0.57136 -0.57049 -0.50635 Alpha occ. eigenvalues -- -0.47442 Alpha virt. eigenvalues -- -0.26305 -0.21940 -0.14688 -0.07581 -0.07432 Alpha virt. eigenvalues -- -0.05104 -0.04596 -0.01214 0.01191 0.04775 Alpha virt. eigenvalues -- 0.06933 0.09295 0.10277 0.23376 0.24953 Alpha virt. eigenvalues -- 0.30662 0.31420 0.33526 0.35293 0.38692 Alpha virt. eigenvalues -- 0.39402 0.39754 0.40155 0.41197 0.43884 Alpha virt. eigenvalues -- 0.45823 0.49213 0.56404 0.58602 0.60680 Alpha virt. eigenvalues -- 0.62067 0.63162 0.64222 0.70243 0.71108 Alpha virt. eigenvalues -- 0.76126 0.78551 0.86973 0.88956 0.94124 Alpha virt. eigenvalues -- 0.95903 1.02174 1.03517 1.06394 1.16719 Alpha virt. eigenvalues -- 1.17455 1.19805 1.20007 1.21930 1.26633 Alpha virt. eigenvalues -- 1.49415 1.51167 1.54313 1.65733 1.66670 Alpha virt. eigenvalues -- 1.70198 1.72650 1.75240 1.76088 1.76137 Alpha virt. eigenvalues -- 1.81170 1.84840 1.85658 2.05442 2.06676 Alpha virt. eigenvalues -- 2.09667 2.11039 2.13014 2.17418 2.18553 Alpha virt. eigenvalues -- 2.18910 2.22822 2.23507 2.24408 2.26360 Alpha virt. eigenvalues -- 2.26380 2.35334 2.36909 2.38616 2.42130 Alpha virt. eigenvalues -- 2.52871 2.57190 2.57292 2.76572 2.79893 Alpha virt. eigenvalues -- 2.85610 2.92769 3.00599 3.01064 3.10891 Alpha virt. eigenvalues -- 3.23404 3.26169 3.68937 3.86596 3.93861 Alpha virt. eigenvalues -- 3.95824 4.11438 4.20740 4.53095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726664 0.543434 -0.034070 -0.032365 -0.051216 -0.023487 2 C 0.543434 4.782154 0.515657 -0.025528 -0.032350 0.002663 3 C -0.034070 0.515657 4.756362 0.516026 -0.034081 -0.000014 4 C -0.032365 -0.025528 0.516026 4.782220 0.543079 0.002664 5 C -0.051216 -0.032350 -0.034081 0.543079 4.726648 -0.023500 6 H -0.023487 0.002663 -0.000014 0.002664 -0.023500 0.352669 7 H 0.378347 -0.026202 0.003353 0.000181 0.002356 -0.003009 8 H -0.033113 0.381083 -0.027466 0.004070 0.000192 -0.000074 9 H 0.004335 -0.033235 0.377354 -0.033220 0.004333 0.000009 10 H 0.000193 0.004069 -0.027460 0.381070 -0.033119 -0.000074 11 H 0.002354 0.000181 0.003352 -0.026211 0.378344 -0.003010 12 N 0.341139 -0.012867 -0.040553 -0.012871 0.341341 0.332746 7 8 9 10 11 12 1 C 0.378347 -0.033113 0.004335 0.000193 0.002354 0.341139 2 C -0.026202 0.381083 -0.033235 0.004069 0.000181 -0.012867 3 C 0.003353 -0.027466 0.377354 -0.027460 0.003352 -0.040553 4 C 0.000181 0.004070 -0.033220 0.381070 -0.026211 -0.012871 5 C 0.002356 0.000192 0.004333 -0.033119 0.378344 0.341341 6 H -0.003009 -0.000074 0.000009 -0.000074 -0.003010 0.332746 7 H 0.470198 -0.003317 -0.000108 0.000007 -0.000087 -0.035971 8 H -0.003317 0.489704 -0.004616 -0.000116 0.000007 0.003078 9 H -0.000108 -0.004616 0.498729 -0.004615 -0.000108 -0.000020 10 H 0.000007 -0.000116 -0.004615 0.489733 -0.003317 0.003077 11 H -0.000087 0.000007 -0.000108 -0.003317 0.470140 -0.035955 12 N -0.035971 0.003078 -0.000020 0.003077 -0.035955 6.629232 Mulliken atomic charges: 1 1 C 0.177786 2 C -0.099060 3 C -0.008462 4 C -0.099115 5 C 0.177973 6 H 0.362416 7 H 0.214252 8 H 0.190566 9 H 0.191163 10 H 0.190550 11 H 0.214308 12 N -0.512377 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.392038 2 C 0.091507 3 C 0.182701 4 C 0.091435 5 C 0.392281 12 N -0.149961 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 443.7090 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9005 Y= -0.0005 Z= 0.0007 Tot= 1.9005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9479 YY= -20.0941 ZZ= -35.7728 XY= -0.0017 XZ= -0.0001 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9903 YY= 3.8442 ZZ= -11.8345 XY= -0.0017 XZ= -0.0001 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6038 YYY= -0.0049 ZZZ= 0.0007 XYY= 2.7443 XXY= 0.0066 XXZ= 0.0035 XZZ= 1.4828 YZZ= -0.0007 YYZ= 0.0041 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6406 YYYY= -204.1207 ZZZZ= -34.5737 XXXY= 0.0006 XXXZ= -0.0045 YYYX= -0.0078 YYYZ= 0.0113 ZZZX= 0.0000 ZZZY= 0.0011 XXYY= -67.3061 XXZZ= -53.7661 YYZZ= -55.0858 XXYZ= 0.0041 YYXZ= 0.0035 ZZXY= -0.0012 N-N= 2.127650962881D+02 E-N=-9.918650138691D+02 KE= 2.457121087652D+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 -0.016199496 -0.001692699 0.000131284 2 6 0.003439851 -0.006151066 -0.000053590 3 6 0.004700039 0.007434738 0.000040829 4 6 -0.007584300 -0.000186475 0.000013047 5 6 0.006807076 -0.014607757 -0.000054916 6 1 0.027810703 0.048174511 -0.000020456 7 1 -0.012852133 0.005352790 -0.000049490 8 1 -0.010642616 -0.003320467 -0.000009182 9 1 -0.004798561 -0.008237910 -0.000018178 10 1 0.002493459 -0.010902771 0.000019070 11 1 0.011024010 -0.008483856 0.000013800 12 7 -0.004198033 -0.007379040 -0.000012217 ------------------------------------------------------------------- Cartesian Forces: Max 0.048174511 RMS 0.011308214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055625705 RMS 0.011824009 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=-2.01855068D-02 EMin= 1.75798947D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05315168 RMS(Int)= 0.00102570 Iteration 2 RMS(Cart)= 0.00120132 RMS(Int)= 0.00013327 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.01224 0.00000 -0.02523 -0.02523 2.61039 R2 2.07805 -0.01106 0.00000 -0.03094 -0.03094 2.04710 R3 2.63647 -0.03722 0.00000 -0.08067 -0.08046 2.55601 R4 2.63697 0.00053 0.00000 0.00494 0.00473 2.64170 R5 2.07809 -0.01064 0.00000 -0.02978 -0.02978 2.04831 R6 2.63584 0.00087 0.00000 0.00563 0.00542 2.64126 R7 2.07809 -0.00953 0.00000 -0.02668 -0.02668 2.05142 R8 2.63643 -0.01245 0.00000 -0.02570 -0.02570 2.61073 R9 2.07825 -0.01069 0.00000 -0.02992 -0.02992 2.04833 R10 2.07795 -0.01103 0.00000 -0.03085 -0.03085 2.04711 R11 2.63584 -0.03714 0.00000 -0.08042 -0.08021 2.55564 R12 2.07796 -0.05563 0.00000 -0.15562 -0.15562 1.92234 A1 2.09458 0.00905 0.00000 0.05379 0.05368 2.14826 A2 2.09455 -0.00052 0.00000 -0.01003 -0.00982 2.08473 A3 2.09406 -0.00853 0.00000 -0.04375 -0.04386 2.05020 A4 2.09429 -0.00453 0.00000 -0.01097 -0.01118 2.08311 A5 2.09462 -0.00119 0.00000 -0.01366 -0.01355 2.08107 A6 2.09427 0.00571 0.00000 0.02463 0.02473 2.11901 A7 2.09429 -0.00537 0.00000 -0.00663 -0.00705 2.08724 A8 2.09407 0.00272 0.00000 0.00351 0.00372 2.09778 A9 2.09483 0.00265 0.00000 0.00312 0.00334 2.09816 A10 2.09448 -0.00457 0.00000 -0.01115 -0.01135 2.08312 A11 2.09459 0.00571 0.00000 0.02457 0.02468 2.11927 A12 2.09411 -0.00114 0.00000 -0.01343 -0.01332 2.08079 A13 2.09426 0.00905 0.00000 0.05384 0.05374 2.14799 A14 2.09440 -0.00048 0.00000 -0.00987 -0.00965 2.08474 A15 2.09453 -0.00857 0.00000 -0.04398 -0.04408 2.05045 A16 2.09437 0.01547 0.00000 0.04865 0.04906 2.14343 A17 2.09435 -0.00773 0.00000 -0.02433 -0.02453 2.06982 A18 2.09447 -0.00773 0.00000 -0.02432 -0.02453 2.06994 D1 -3.14120 0.00000 0.00000 -0.00016 -0.00018 -3.14139 D2 0.00072 -0.00001 0.00000 -0.00038 -0.00040 0.00032 D3 -0.00099 0.00003 0.00000 0.00070 0.00070 -0.00029 D4 3.14093 0.00002 0.00000 0.00048 0.00049 3.14141 D5 0.00056 -0.00001 0.00000 -0.00036 -0.00037 0.00020 D6 -3.14112 -0.00001 0.00000 -0.00040 -0.00040 -3.14152 D7 3.14078 0.00003 0.00000 0.00057 0.00055 3.14132 D8 -0.00091 0.00003 0.00000 0.00054 0.00051 -0.00040 D9 0.00060 -0.00002 0.00000 -0.00044 -0.00045 0.00015 D10 -3.14153 -0.00001 0.00000 -0.00010 -0.00010 3.14156 D11 -3.14132 -0.00001 0.00000 -0.00023 -0.00023 -3.14156 D12 -0.00026 0.00000 0.00000 0.00012 0.00012 -0.00015 D13 0.00023 -0.00001 0.00000 -0.00014 -0.00014 0.00009 D14 -3.14158 0.00000 0.00000 0.00006 0.00007 -3.14152 D15 -3.14083 -0.00002 0.00000 -0.00049 -0.00049 -3.14132 D16 0.00054 -0.00001 0.00000 -0.00028 -0.00029 0.00026 D17 3.14138 0.00001 0.00000 0.00013 0.00012 3.14150 D18 -0.00066 0.00002 0.00000 0.00047 0.00047 -0.00019 D19 0.00001 0.00000 0.00000 -0.00008 -0.00009 -0.00008 D20 3.14116 0.00001 0.00000 0.00026 0.00026 3.14142 D21 0.00026 -0.00001 0.00000 -0.00021 -0.00022 0.00004 D22 -3.14124 0.00000 0.00000 -0.00017 -0.00018 -3.14142 D23 3.14140 0.00001 0.00000 0.00015 0.00014 3.14154 D24 -0.00010 0.00001 0.00000 0.00019 0.00018 0.00008 Item Value Threshold Converged? Maximum Force 0.055626 0.000015 NO RMS Force 0.011824 0.000010 NO Maximum Displacement 0.227917 0.000060 NO RMS Displacement 0.053281 0.000040 NO Predicted change in Energy=-1.068891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490249 -0.463407 0.000338 2 6 0 1.198674 0.722464 -0.000041 3 6 0 0.504090 1.935625 -0.001083 4 6 0 -0.893596 1.930674 -0.001542 5 6 0 -1.566568 0.724125 -0.000851 6 1 0 -1.370544 -1.311160 0.000388 7 1 0 0.966152 -1.436553 0.001321 8 1 0 2.282163 0.691873 0.000369 9 1 0 1.047085 2.875627 -0.001361 10 1 0 -1.462013 2.853607 -0.002416 11 1 0 -2.647316 0.650078 -0.001072 12 7 0 -0.861926 -0.430183 0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381361 0.000000 3 C 2.399072 1.397929 0.000000 4 C 2.765258 2.416064 1.397695 0.000000 5 C 2.375023 2.765243 2.399033 1.381539 0.000000 6 H 2.044807 3.276662 3.749116 3.276732 2.044704 7 H 1.083281 2.171503 3.403688 3.846672 3.329145 8 H 2.132048 1.083920 2.169899 3.408823 3.848866 9 H 3.385147 2.158492 1.085563 2.158513 3.385283 10 H 3.848886 3.408964 2.169852 1.083930 2.132047 11 H 3.329289 3.846671 3.403526 2.171511 1.083282 12 N 1.352584 2.361074 2.731858 2.361070 1.352386 6 7 8 9 10 6 H 0.000000 7 H 2.340058 0.000000 8 H 4.165863 2.502416 0.000000 9 H 4.834679 4.312940 2.508825 0.000000 10 H 4.165773 4.929652 4.323420 2.509195 0.000000 11 H 2.340215 4.172671 4.929656 4.312964 2.502095 12 N 1.017258 2.086780 3.338309 3.817421 3.338171 11 12 11 H 0.000000 12 N 2.086763 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 0.665972 1.187576 -0.000114 2 6 0 -0.715237 1.208037 0.000048 3 6 0 -1.418471 -0.000131 -0.000013 4 6 0 -0.715238 -1.208027 -0.000055 5 6 0 0.666148 -1.187447 0.000071 6 1 0 2.330645 0.000099 -0.000044 7 1 0 1.270714 2.086344 0.000108 8 1 0 -1.230569 2.161618 0.000114 9 1 0 -2.504034 0.000024 0.000144 10 1 0 -1.230232 -2.161802 -0.000171 11 1 0 1.270725 -2.086327 0.000128 12 7 0 1.313387 0.000000 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8048564 5.6577944 2.8651910 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 216.1022632636 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) = -248.667979262 A.U. after 12 cycles Convg = 0.6264D-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 0.000297951 -0.001981333 0.000042185 2 6 0.002452170 0.001846181 -0.000018788 3 6 -0.000164932 -0.000535506 0.000013651 4 6 0.000182042 0.002976282 -0.000000291 5 6 -0.001857369 -0.000552367 -0.000015631 6 1 0.000168375 0.000298709 0.000004448 7 1 -0.001451864 -0.000704880 -0.000015127 8 1 -0.000188063 0.000023980 0.000000704 9 1 -0.000170155 -0.000260457 -0.000008007 10 1 0.000136259 -0.000144139 0.000006105 11 1 0.000115173 -0.001630243 0.000001112 12 7 0.000480414 0.000663774 -0.000010360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976282 RMS 0.000952133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002292620 RMS 0.000768478 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 7.2390D-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 0.01989 0.02072 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.15726 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.21798 0.22000 0.22036 0.33706 0.33713 Eigenvalues --- 0.33718 0.33720 0.33726 0.34720 0.41834 Eigenvalues --- 0.42103 0.46300 0.46445 0.46462 0.48227 RFO step: Lambda=-1.22185748D-04 EMin= 1.75798972D-02 Quartic linear search produced a step of 0.02061. Iteration 1 RMS(Cart)= 0.00531267 RMS(Int)= 0.00003078 Iteration 2 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 0.00229 -0.00052 0.00551 0.00499 2.61539 R2 2.04710 0.00000 -0.00064 0.00062 -0.00001 2.04709 R3 2.55601 -0.00030 -0.00166 0.00076 -0.00089 2.55512 R4 2.64170 0.00097 0.00010 0.00216 0.00225 2.64396 R5 2.04831 -0.00019 -0.00061 0.00004 -0.00057 2.04774 R6 2.64126 0.00108 0.00011 0.00240 0.00251 2.64377 R7 2.05142 -0.00031 -0.00055 -0.00039 -0.00094 2.05048 R8 2.61073 0.00220 -0.00053 0.00534 0.00481 2.61554 R9 2.04833 -0.00019 -0.00062 0.00003 -0.00059 2.04774 R10 2.04711 0.00000 -0.00064 0.00063 -0.00001 2.04710 R11 2.55564 -0.00021 -0.00165 0.00097 -0.00068 2.55496 R12 1.92234 -0.00034 -0.00321 0.00217 -0.00104 1.92130 A1 2.14826 0.00188 0.00111 0.01034 0.01144 2.15970 A2 2.08473 -0.00045 -0.00020 -0.00215 -0.00234 2.08238 A3 2.05020 -0.00143 -0.00090 -0.00819 -0.00910 2.04110 A4 2.08311 -0.00086 -0.00023 -0.00345 -0.00369 2.07942 A5 2.08107 0.00045 -0.00028 0.00235 0.00207 2.08313 A6 2.11901 0.00041 0.00051 0.00111 0.00162 2.12063 A7 2.08724 0.00108 -0.00015 0.00573 0.00557 2.09281 A8 2.09778 -0.00052 0.00008 -0.00276 -0.00268 2.09511 A9 2.09816 -0.00056 0.00007 -0.00297 -0.00290 2.09527 A10 2.08312 -0.00087 -0.00023 -0.00349 -0.00373 2.07940 A11 2.11927 0.00039 0.00051 0.00099 0.00150 2.12077 A12 2.08079 0.00048 -0.00027 0.00250 0.00223 2.08302 A13 2.14799 0.00190 0.00111 0.01046 0.01156 2.15955 A14 2.08474 -0.00045 -0.00020 -0.00213 -0.00232 2.08242 A15 2.05045 -0.00145 -0.00091 -0.00833 -0.00924 2.04121 A16 2.14343 0.00155 0.00101 0.00549 0.00651 2.14993 A17 2.06982 -0.00077 -0.00051 -0.00272 -0.00323 2.06658 A18 2.06994 -0.00078 -0.00051 -0.00276 -0.00327 2.06667 D1 -3.14139 0.00000 0.00000 -0.00020 -0.00021 3.14159 D2 0.00032 -0.00001 -0.00001 -0.00032 -0.00033 -0.00001 D3 -0.00029 0.00001 0.00001 0.00038 0.00039 0.00010 D4 3.14141 0.00001 0.00001 0.00025 0.00027 -3.14151 D5 0.00020 -0.00001 -0.00001 -0.00023 -0.00024 -0.00004 D6 -3.14152 0.00000 -0.00001 -0.00014 -0.00015 3.14151 D7 3.14132 0.00001 0.00001 0.00032 0.00032 -3.14154 D8 -0.00040 0.00001 0.00001 0.00040 0.00041 0.00001 D9 0.00015 -0.00001 -0.00001 -0.00021 -0.00022 -0.00007 D10 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D11 -3.14156 0.00000 0.00000 -0.00009 -0.00009 3.14153 D12 -0.00015 0.00000 0.00000 0.00010 0.00011 -0.00004 D13 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D14 -3.14152 0.00000 0.00000 -0.00004 -0.00003 -3.14155 D15 -3.14132 -0.00001 -0.00001 -0.00029 -0.00030 3.14156 D16 0.00026 -0.00001 -0.00001 -0.00023 -0.00023 0.00002 D17 3.14150 0.00000 0.00000 0.00007 0.00007 3.14158 D18 -0.00019 0.00001 0.00001 0.00025 0.00026 0.00007 D19 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D20 3.14142 0.00000 0.00001 0.00019 0.00019 -3.14157 D21 0.00004 0.00000 0.00000 -0.00008 -0.00009 -0.00005 D22 -3.14142 0.00000 0.00000 -0.00017 -0.00018 3.14158 D23 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14156 D24 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00008 Item Value Threshold Converged? Maximum Force 0.002293 0.000015 NO RMS Force 0.000768 0.000010 NO Maximum Displacement 0.023504 0.000060 NO RMS Displacement 0.005311 0.000040 NO Predicted change in Energy=-6.865673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491803 -0.464147 0.000540 2 6 0 1.202671 0.723343 -0.000055 3 6 0 0.504131 1.935608 -0.001030 4 6 0 -0.894893 1.934571 -0.001476 5 6 0 -1.567984 0.725176 -0.000959 6 1 0 -1.368152 -1.307019 0.000426 7 1 0 0.955644 -1.443091 0.001299 8 1 0 2.285892 0.694009 0.000254 9 1 0 1.046786 2.875231 -0.001456 10 1 0 -1.461945 2.857979 -0.002266 11 1 0 -2.647718 0.637641 -0.001238 12 7 0 -0.859785 -0.426530 0.000050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384004 0.000000 3 C 2.399787 1.399123 0.000000 4 C 2.770700 2.422158 1.399024 0.000000 5 C 2.378490 2.770655 2.399751 1.384083 0.000000 6 H 2.042025 3.275897 3.744339 3.275956 2.041998 7 H 1.083273 2.180473 3.408735 3.851376 3.327174 8 H 2.135435 1.083618 2.171691 3.414145 3.854002 9 H 3.385182 2.157527 1.085066 2.157536 3.385227 10 H 3.854045 3.414213 2.171687 1.083619 2.135437 11 H 3.327240 3.851342 3.408646 2.180464 1.083276 12 N 1.352112 2.361342 2.727630 2.361363 1.352026 6 7 8 9 10 6 H 0.000000 7 H 2.327777 0.000000 8 H 4.166072 2.517292 0.000000 9 H 4.829405 4.319285 2.508608 0.000000 10 H 4.166055 4.933959 4.327707 2.508791 0.000000 11 H 2.327873 4.160970 4.933932 4.319279 2.517133 12 N 1.016709 2.080668 3.339295 3.812695 3.339252 11 12 11 H 0.000000 12 N 2.080664 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 0.667655 1.188983 0.000034 2 6 0 -0.716167 1.211391 -0.000024 3 6 0 -1.417208 0.000571 0.000010 4 6 0 -0.717256 -1.210766 0.000018 5 6 0 0.666664 -1.189507 -0.000030 6 1 0 2.327131 -0.000977 -0.000023 7 1 0 1.283862 2.079921 0.000010 8 1 0 -1.232013 2.164351 -0.000084 9 1 0 -2.502273 0.001123 0.000017 10 1 0 -1.233786 -2.163356 0.000008 11 1 0 1.282001 -2.081048 -0.000015 12 7 0 1.310422 -0.000578 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7885444 5.6588179 2.8614730 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 215.9780189050 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) = -248.668056206 A.U. after 10 cycles Convg = 0.3369D-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 0.000695494 -0.000028571 -0.000009859 2 6 -0.000024812 0.000228330 0.000004293 3 6 -0.000411238 -0.000811667 -0.000001206 4 6 0.000136509 0.000051218 -0.000004266 5 6 -0.000380087 0.000666639 0.000007913 6 1 -0.000075604 -0.000122944 0.000001584 7 1 -0.000278820 -0.000111703 0.000001887 8 1 -0.000045411 0.000081541 0.000002152 9 1 0.000038235 0.000079650 -0.000000575 10 1 0.000102337 0.000006171 0.000001217 11 1 0.000044245 -0.000308108 -0.000002366 12 7 0.000199151 0.000269442 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811667 RMS 0.000254011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000498504 RMS 0.000170126 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= -7.69D-05 DEPred=-6.87D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7048D-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 0.01992 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.13158 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16166 Eigenvalues --- 0.20254 0.22000 0.22038 0.33695 0.33714 Eigenvalues --- 0.33720 0.33725 0.33756 0.35070 0.42130 Eigenvalues --- 0.43673 0.46437 0.46458 0.46862 0.50606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.65985036D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17698 -0.17698 Iteration 1 RMS(Cart)= 0.00141470 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61539 -0.00019 0.00088 -0.00117 -0.00029 2.61510 R2 2.04709 -0.00002 0.00000 -0.00007 -0.00007 2.04702 R3 2.55512 0.00020 -0.00016 0.00064 0.00048 2.55560 R4 2.64396 -0.00027 0.00040 -0.00104 -0.00064 2.64332 R5 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R6 2.64377 -0.00022 0.00044 -0.00095 -0.00050 2.64327 R7 2.05048 0.00009 -0.00017 0.00043 0.00026 2.05074 R8 2.61554 -0.00023 0.00085 -0.00124 -0.00039 2.61515 R9 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R10 2.04710 -0.00002 0.00000 -0.00008 -0.00008 2.04702 R11 2.55496 0.00023 -0.00012 0.00071 0.00059 2.55555 R12 1.92130 0.00014 -0.00018 0.00059 0.00041 1.92171 A1 2.15970 0.00044 0.00202 0.00132 0.00334 2.16304 A2 2.08238 -0.00026 -0.00041 -0.00094 -0.00136 2.08103 A3 2.04110 -0.00018 -0.00161 -0.00037 -0.00198 2.03912 A4 2.07942 -0.00015 -0.00065 -0.00044 -0.00109 2.07833 A5 2.08313 0.00016 0.00037 0.00080 0.00117 2.08430 A6 2.12063 -0.00001 0.00029 -0.00036 -0.00008 2.12055 A7 2.09281 0.00050 0.00099 0.00164 0.00263 2.09544 A8 2.09511 -0.00024 -0.00047 -0.00078 -0.00126 2.09385 A9 2.09527 -0.00026 -0.00051 -0.00086 -0.00137 2.09390 A10 2.07940 -0.00015 -0.00066 -0.00042 -0.00107 2.07832 A11 2.12077 -0.00002 0.00027 -0.00043 -0.00017 2.12060 A12 2.08302 0.00017 0.00039 0.00085 0.00124 2.08426 A13 2.15955 0.00045 0.00205 0.00139 0.00344 2.16299 A14 2.08242 -0.00027 -0.00041 -0.00097 -0.00138 2.08104 A15 2.04121 -0.00019 -0.00163 -0.00043 -0.00206 2.03915 A16 2.14993 0.00033 0.00115 0.00112 0.00227 2.15221 A17 2.06658 -0.00016 -0.00057 -0.00054 -0.00111 2.06548 A18 2.06667 -0.00017 -0.00058 -0.00059 -0.00116 2.06550 D1 3.14159 0.00000 -0.00004 0.00005 0.00001 -3.14158 D2 -0.00001 0.00000 -0.00006 0.00010 0.00004 0.00003 D3 0.00010 0.00000 0.00007 -0.00024 -0.00017 -0.00007 D4 -3.14151 0.00000 0.00005 -0.00018 -0.00014 3.14154 D5 -0.00004 0.00000 -0.00004 0.00012 0.00008 0.00004 D6 3.14151 0.00000 -0.00003 0.00016 0.00013 -3.14154 D7 -3.14154 0.00000 0.00006 -0.00014 -0.00009 3.14156 D8 0.00001 0.00000 0.00007 -0.00011 -0.00004 -0.00002 D9 -0.00007 0.00000 -0.00004 0.00015 0.00011 0.00004 D10 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14157 D11 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14157 D12 -0.00004 0.00000 0.00002 0.00003 0.00005 0.00000 D13 -0.00002 0.00000 -0.00002 0.00005 0.00003 0.00002 D14 -3.14155 0.00000 -0.00001 -0.00005 -0.00005 3.14158 D15 3.14156 0.00000 -0.00005 0.00012 0.00007 -3.14156 D16 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00001 D17 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D18 0.00007 0.00000 0.00005 -0.00017 -0.00012 -0.00005 D19 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D20 -3.14157 0.00000 0.00003 -0.00007 -0.00004 3.14157 D21 -0.00005 0.00000 -0.00002 0.00008 0.00007 0.00002 D22 3.14158 0.00000 -0.00003 0.00005 0.00002 -3.14158 D23 -3.14156 0.00000 0.00001 -0.00008 -0.00006 3.14157 D24 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00004 Item Value Threshold Converged? Maximum Force 0.000499 0.000015 NO RMS Force 0.000170 0.000010 NO Maximum Displacement 0.004864 0.000060 NO RMS Displacement 0.001414 0.000040 NO Predicted change in Energy=-4.509304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492845 -0.464267 0.000462 2 6 0 1.203370 0.723252 -0.000035 3 6 0 0.503409 1.934303 -0.001054 4 6 0 -0.895349 1.935104 -0.001507 5 6 0 -1.568628 0.726053 -0.000913 6 1 0 -1.367454 -1.305775 0.000453 7 1 0 0.953616 -1.444616 0.001257 8 1 0 2.286526 0.695427 0.000353 9 1 0 1.046081 2.874075 -0.001475 10 1 0 -1.460976 2.859260 -0.002282 11 1 0 -2.648035 0.635067 -0.001201 12 7 0 -0.858955 -0.425111 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.398594 1.398783 0.000000 4 C 2.772015 2.423471 1.398758 0.000000 5 C 2.380448 2.772000 2.398584 1.383875 0.000000 6 H 2.041776 3.275070 3.741421 3.275085 2.041763 7 H 1.083234 2.182208 3.408781 3.852426 3.327690 8 H 2.135926 1.083513 2.171249 3.414840 3.855276 9 H 3.383874 2.156568 1.085203 2.156575 3.383889 10 H 3.855289 3.414862 2.171257 1.083512 2.135922 11 H 3.327712 3.852415 3.408755 2.182202 1.083235 12 N 1.352367 2.360492 2.724495 2.360497 1.352337 6 7 8 9 10 6 H 0.000000 7 H 2.325219 0.000000 8 H 4.166098 2.521197 0.000000 9 H 4.826624 4.319682 2.507033 0.000000 10 H 4.166085 4.934939 4.327349 2.507102 0.000000 11 H 2.325244 4.158964 4.934931 4.319682 2.521139 12 N 1.016926 2.079617 3.339110 3.809698 3.339091 11 12 11 H 0.000000 12 N 2.079612 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 0.667038 1.190178 -0.000024 2 6 0 -0.716645 1.211795 0.000015 3 6 0 -1.415503 0.000105 -0.000004 4 6 0 -0.716855 -1.211676 -0.000014 5 6 0 0.666854 -1.190270 0.000017 6 1 0 2.325918 -0.000185 0.000016 7 1 0 1.285688 2.079374 -0.000005 8 1 0 -1.234096 2.163763 0.000042 9 1 0 -2.500706 0.000221 0.000006 10 1 0 -1.234413 -2.163586 -0.000017 11 1 0 1.285327 -2.079590 0.000013 12 7 0 1.308992 -0.000113 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829720 5.6657602 2.8618830 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 215.9891905266 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 7 cycles Convg = 0.9559D-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 0.000041759 0.000052454 0.000007443 2 6 -0.000046859 -0.000026541 -0.000003818 3 6 -0.000003999 -0.000029359 0.000001653 4 6 -0.000017631 -0.000066808 0.000002424 5 6 0.000019235 0.000088674 -0.000004848 6 1 0.000019321 0.000035570 -0.000000705 7 1 -0.000016532 -0.000009707 -0.000001599 8 1 0.000015337 0.000052718 -0.000000787 9 1 0.000011971 0.000025066 -0.000000356 10 1 0.000041283 0.000041978 -0.000000296 11 1 0.000000784 -0.000022489 0.000001320 12 7 -0.000064669 -0.000141555 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141555 RMS 0.000039219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064749 RMS 0.000023225 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= -4.64D-06 DEPred=-4.51D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.76D-03 DXNew= 8.4853D-01 2.3287D-02 Trust test= 1.03D+00 RLast= 7.76D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01955 0.01992 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.12046 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16441 Eigenvalues --- 0.21227 0.22000 0.22139 0.33710 0.33716 Eigenvalues --- 0.33723 0.33746 0.33788 0.34768 0.42139 Eigenvalues --- 0.42459 0.46430 0.46456 0.46584 0.51716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.21051235D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03476 -0.03725 0.00249 Iteration 1 RMS(Cart)= 0.00017718 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 2.61510 0.00000 -0.00002 0.00004 0.00002 2.61512 R2 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R3 2.55560 0.00004 0.00002 0.00007 0.00009 2.55570 R4 2.64332 -0.00005 -0.00003 -0.00009 -0.00012 2.64320 R5 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R6 2.64327 -0.00004 -0.00002 -0.00007 -0.00009 2.64318 R7 2.05074 0.00003 0.00001 0.00007 0.00009 2.05082 R8 2.61515 -0.00001 -0.00003 0.00002 -0.00001 2.61514 R9 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R12 1.92171 -0.00004 0.00002 -0.00014 -0.00013 1.92159 A1 2.16304 0.00001 0.00009 0.00008 0.00017 2.16321 A2 2.08103 0.00001 -0.00004 0.00008 0.00004 2.08107 A3 2.03912 -0.00002 -0.00005 -0.00016 -0.00021 2.03891 A4 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A5 2.08430 0.00005 0.00004 0.00032 0.00035 2.08466 A6 2.12055 -0.00006 -0.00001 -0.00036 -0.00036 2.12019 A7 2.09544 0.00001 0.00008 -0.00004 0.00004 2.09548 A8 2.09385 0.00000 -0.00004 0.00003 0.00000 2.09384 A9 2.09390 -0.00001 -0.00004 0.00001 -0.00004 2.09386 A10 2.07832 0.00001 -0.00003 0.00004 0.00001 2.07834 A11 2.12060 -0.00006 -0.00001 -0.00038 -0.00039 2.12021 A12 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A13 2.16299 0.00002 0.00009 0.00011 0.00020 2.16319 A14 2.08104 0.00001 -0.00004 0.00007 0.00003 2.08107 A15 2.03915 -0.00003 -0.00005 -0.00018 -0.00023 2.03893 A16 2.15221 -0.00005 0.00006 -0.00020 -0.00013 2.15207 A17 2.06548 0.00002 -0.00003 0.00010 0.00007 2.06555 A18 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 D1 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D3 -0.00007 0.00000 -0.00001 0.00011 0.00011 0.00004 D4 3.14154 0.00000 -0.00001 0.00008 0.00008 -3.14157 D5 0.00004 0.00000 0.00000 -0.00007 -0.00006 -0.00002 D6 -3.14154 0.00000 0.00000 -0.00008 -0.00007 3.14157 D7 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D8 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D9 0.00004 0.00000 0.00000 -0.00007 -0.00006 -0.00002 D10 -3.14157 0.00000 0.00000 -0.00004 -0.00003 3.14158 D11 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D15 -3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14157 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -0.00005 0.00000 0.00000 0.00008 0.00007 0.00002 D19 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D20 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D21 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D23 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D24 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 Item Value Threshold Converged? Maximum Force 0.000065 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000785 0.000060 NO RMS Displacement 0.000177 0.000040 NO Predicted change in Energy=-7.035518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492834 -0.464294 0.000511 2 6 0 1.203330 0.723252 -0.000047 3 6 0 0.503375 1.934235 -0.001042 4 6 0 -0.895334 1.935064 -0.001486 5 6 0 -1.568652 0.726039 -0.000939 6 1 0 -1.367488 -1.305832 0.000437 7 1 0 0.953468 -1.444710 0.001279 8 1 0 2.286516 0.695842 0.000306 9 1 0 1.046055 2.874055 -0.001479 10 1 0 -1.460590 2.859471 -0.002261 11 1 0 -2.648045 0.634878 -0.001226 12 7 0 -0.859018 -0.425229 0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383861 0.000000 3 C 2.398553 1.398720 0.000000 4 C 2.771991 2.423403 1.398710 0.000000 5 C 2.380466 2.771983 2.398548 1.383870 0.000000 6 H 2.041810 3.275102 3.741413 3.275109 2.041806 7 H 1.083235 2.182313 3.408791 3.852395 3.327649 8 H 2.136167 1.083533 2.170993 3.414652 3.855286 9 H 3.383878 2.156546 1.085248 2.156548 3.383883 10 H 3.855293 3.414660 2.170996 1.083533 2.136167 11 H 3.327657 3.852389 3.408779 2.182310 1.083236 12 N 1.352417 2.360570 2.724553 2.360573 1.352405 6 7 8 9 10 6 H 0.000000 7 H 2.325108 0.000000 8 H 4.166347 2.521702 0.000000 9 H 4.826661 4.319758 2.506663 0.000000 10 H 4.166344 4.934943 4.326904 2.506688 0.000000 11 H 2.325120 4.158796 4.934938 4.319756 2.521679 12 N 1.016860 2.079531 3.339339 3.809801 3.339334 11 12 11 H 0.000000 12 N 2.079530 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 0.667016 1.190190 0.000013 2 6 0 -0.716676 1.211752 -0.000008 3 6 0 -1.415466 0.000096 0.000002 4 6 0 -0.716854 -1.211651 0.000007 5 6 0 0.666851 -1.190277 -0.000009 6 1 0 2.325946 -0.000162 -0.000006 7 1 0 1.285783 2.079306 0.000001 8 1 0 -1.234512 2.163535 -0.000021 9 1 0 -2.500714 0.000183 -0.000004 10 1 0 -1.234806 -2.163370 0.000010 11 1 0 1.285477 -2.079491 -0.000008 12 7 0 1.309087 -0.000095 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832437 5.6654321 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 215.9884513243 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) = -248.668060913 A.U. after 6 cycles Convg = 0.3328D-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 0.000005964 0.000017614 -0.000004227 2 6 -0.000005854 -0.000038618 0.000002143 3 6 0.000015535 0.000017001 -0.000000899 4 6 -0.000037986 -0.000029972 -0.000001095 5 6 0.000010136 0.000024097 0.000002177 6 1 -0.000006723 -0.000010533 0.000000178 7 1 0.000005058 0.000000203 0.000000966 8 1 0.000000120 0.000006301 0.000000320 9 1 -0.000002487 -0.000002784 0.000000219 10 1 0.000006597 0.000004106 0.000000072 11 1 -0.000002143 0.000003001 -0.000000567 12 7 0.000011782 0.000009583 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038618 RMS 0.000012907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027196 RMS 0.000006331 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=-7.04D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.39D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01959 0.01993 0.02080 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.11635 Eigenvalues --- 0.15062 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21171 0.21998 0.22263 0.33709 0.33717 Eigenvalues --- 0.33723 0.33749 0.33872 0.35734 0.42139 Eigenvalues --- 0.43199 0.46404 0.46447 0.48381 0.52277 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: 1.01391 -0.00154 -0.01731 0.00495 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61512 -0.00002 -0.00003 -0.00002 -0.00005 2.61507 R2 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R3 2.55570 0.00000 0.00001 0.00000 0.00001 2.55571 R4 2.64320 0.00001 -0.00002 0.00004 0.00002 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64318 0.00002 -0.00002 0.00005 0.00003 2.64321 R7 2.05082 0.00000 0.00001 -0.00002 -0.00001 2.05081 R8 2.61514 -0.00003 -0.00003 -0.00003 -0.00006 2.61508 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 2.55568 0.00001 0.00001 0.00001 0.00002 2.55570 R12 1.92159 0.00001 0.00001 0.00002 0.00003 1.92162 A1 2.16321 0.00000 -0.00001 -0.00001 -0.00002 2.16318 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03891 0.00000 0.00002 0.00000 0.00002 2.03893 A4 2.07834 0.00000 0.00000 -0.00001 0.00000 2.07834 A5 2.08466 0.00001 0.00001 0.00005 0.00005 2.08471 A6 2.12019 -0.00001 -0.00001 -0.00004 -0.00005 2.12013 A7 2.09548 0.00000 0.00001 -0.00001 -0.00001 2.09547 A8 2.09384 0.00000 0.00000 0.00001 0.00001 2.09385 A9 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A11 2.12021 -0.00001 -0.00001 -0.00005 -0.00007 2.12014 A12 2.08464 0.00001 0.00001 0.00005 0.00006 2.08471 A13 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A14 2.08107 0.00000 -0.00001 0.00000 0.00000 2.08107 A15 2.03893 0.00000 0.00002 0.00000 0.00001 2.03894 A16 2.15207 0.00000 -0.00001 0.00001 0.00001 2.15208 A17 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06556 0.00000 0.00000 -0.00001 -0.00001 2.06556 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D3 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D4 -3.14157 0.00000 0.00000 -0.00003 -0.00004 3.14158 D5 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D6 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D10 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14159 D11 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 3.14157 0.00000 0.00000 0.00002 0.00003 -3.14159 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D19 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D20 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D24 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000069 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-3.166385D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492841 -0.464296 0.000488 2 6 0 1.203327 0.723227 -0.000042 3 6 0 0.503370 1.934221 -0.001047 4 6 0 -0.895357 1.935046 -0.001496 5 6 0 -1.568660 0.726048 -0.000928 6 1 0 -1.367496 -1.305842 0.000443 7 1 0 0.953495 -1.444706 0.001269 8 1 0 2.286515 0.695874 0.000327 9 1 0 1.046042 2.874040 -0.001477 10 1 0 -1.460554 2.859489 -0.002272 11 1 0 -2.648057 0.634895 -0.001214 12 7 0 -0.859016 -0.425227 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383836 0.000000 3 C 2.398541 1.398731 0.000000 4 C 2.771992 2.423423 1.398727 0.000000 5 C 2.380485 2.771989 2.398539 1.383840 0.000000 6 H 2.041826 3.275097 3.741411 3.275099 2.041825 7 H 1.083239 2.182281 3.408778 3.852399 3.327678 8 H 2.136179 1.083533 2.170971 3.414654 3.855294 9 H 3.383862 2.156557 1.085243 2.156557 3.383865 10 H 3.855296 3.414657 2.170972 1.083533 2.136179 11 H 3.327682 3.852397 3.408774 2.182281 1.083239 12 N 1.352421 2.360552 2.724536 2.360553 1.352417 6 7 8 9 10 6 H 0.000000 7 H 2.325141 0.000000 8 H 4.166374 2.521711 0.000000 9 H 4.826654 4.319739 2.506629 0.000000 10 H 4.166372 4.934951 4.326866 2.506638 0.000000 11 H 2.325146 4.158837 4.934949 4.319738 2.521702 12 N 1.016875 2.079551 3.339346 3.809779 3.339344 11 12 11 H 0.000000 12 N 2.079551 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 0.666947 1.190230 -0.000005 2 6 0 -0.716722 1.211726 0.000003 3 6 0 -1.415458 0.000027 -0.000001 4 6 0 -0.716772 -1.211697 -0.000003 5 6 0 0.666902 -1.190254 0.000003 6 1 0 2.325953 -0.000046 0.000003 7 1 0 1.285654 2.079392 -0.000001 8 1 0 -1.234656 2.163456 0.000008 9 1 0 -2.500702 0.000052 0.000001 10 1 0 -1.234737 -2.163410 -0.000003 11 1 0 1.285567 -2.079445 0.000002 12 7 0 1.309077 -0.000027 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831695 5.6655266 2.8618718 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 215.9885662885 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 = 0.8523D-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 -0.000004405 0.000000475 0.000001612 2 6 0.000001370 -0.000004208 -0.000000784 3 6 0.000004519 0.000003814 0.000000287 4 6 -0.000007418 -0.000002998 0.000000407 5 6 0.000001902 0.000000454 -0.000000732 6 1 0.000000421 0.000001089 -0.000000091 7 1 0.000000881 0.000000455 -0.000000333 8 1 -0.000000489 0.000000681 -0.000000147 9 1 -0.000000754 -0.000000685 -0.000000043 10 1 0.000001314 0.000000239 -0.000000053 11 1 0.000000064 0.000000435 0.000000220 12 7 0.000002595 0.000000250 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007418 RMS 0.000002103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003969 RMS 0.000000976 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= -3.39D-09 DEPred=-3.17D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.91D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01758 0.01832 0.01970 0.01998 0.02123 Eigenvalues --- 0.02152 0.02154 0.02155 0.02168 0.11512 Eigenvalues --- 0.13876 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.21165 0.21993 0.22301 0.33711 0.33717 Eigenvalues --- 0.33723 0.33738 0.33920 0.36038 0.42136 Eigenvalues --- 0.43660 0.45481 0.46449 0.48114 0.52218 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: 1.12246 -0.12013 -0.00525 0.00349 -0.00057 Iteration 1 RMS(Cart)= 0.00000541 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 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R4 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64321 0.00000 0.00001 0.00000 0.00001 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61508 0.00000 0.00000 0.00000 -0.00001 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 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R12 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.16318 0.00000 -0.00001 0.00000 -0.00001 2.16318 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03893 0.00000 0.00000 0.00000 0.00001 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 2.12013 0.00000 -0.00001 0.00000 -0.00001 2.12012 A7 2.09547 0.00000 -0.00001 0.00000 0.00000 2.09547 A8 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A12 2.08471 0.00000 0.00001 0.00001 0.00001 2.08472 A13 2.16318 0.00000 0.00000 0.00000 0.00000 2.16317 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D4 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -3.14159 0.00000 0.00000 -0.00001 -0.00001 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 0.00002 0.00001 0.00000 D19 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 3.14159 0.00000 0.00000 0.00001 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 0.00001 0.00001 -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 0.000020 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-1.096803D-10 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(1,7) 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(2,8) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.9414 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2364 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.8223 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0802 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4452 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4746 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0618 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9689 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9693 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0801 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.475 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.4449 -DE/DX = 0.0 ! ! A13 A(4,5,11) 123.9409 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2365 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8226 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(1,12,6) 118.3474 -DE/DX = 0.0 ! ! A18 A(5,12,6) 118.3476 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -180.0006 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0006 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0005 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) -180.0003 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) -0.0004 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0003 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0002 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0001 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0004 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) -180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -0.0005 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) -180.0002 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0001 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) 180.0001 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) -180.0003 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492841 -0.464296 0.000488 2 6 0 1.203327 0.723227 -0.000042 3 6 0 0.503370 1.934221 -0.001047 4 6 0 -0.895357 1.935046 -0.001496 5 6 0 -1.568660 0.726048 -0.000928 6 1 0 -1.367496 -1.305842 0.000443 7 1 0 0.953495 -1.444706 0.001269 8 1 0 2.286515 0.695874 0.000327 9 1 0 1.046042 2.874040 -0.001477 10 1 0 -1.460554 2.859489 -0.002272 11 1 0 -2.648057 0.634895 -0.001214 12 7 0 -0.859016 -0.425227 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383836 0.000000 3 C 2.398541 1.398731 0.000000 4 C 2.771992 2.423423 1.398727 0.000000 5 C 2.380485 2.771989 2.398539 1.383840 0.000000 6 H 2.041826 3.275097 3.741411 3.275099 2.041825 7 H 1.083239 2.182281 3.408778 3.852399 3.327678 8 H 2.136179 1.083533 2.170971 3.414654 3.855294 9 H 3.383862 2.156557 1.085243 2.156557 3.383865 10 H 3.855296 3.414657 2.170972 1.083533 2.136179 11 H 3.327682 3.852397 3.408774 2.182281 1.083239 12 N 1.352421 2.360552 2.724536 2.360553 1.352417 6 7 8 9 10 6 H 0.000000 7 H 2.325141 0.000000 8 H 4.166374 2.521711 0.000000 9 H 4.826654 4.319739 2.506629 0.000000 10 H 4.166372 4.934951 4.326866 2.506638 0.000000 11 H 2.325146 4.158837 4.934949 4.319738 2.521702 12 N 1.016875 2.079551 3.339346 3.809779 3.339344 11 12 11 H 0.000000 12 N 2.079551 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 0.666947 1.190230 -0.000005 2 6 0 -0.716722 1.211726 0.000003 3 6 0 -1.415458 0.000027 -0.000001 4 6 0 -0.716772 -1.211697 -0.000003 5 6 0 0.666902 -1.190254 0.000003 6 1 0 2.325953 -0.000046 0.000003 7 1 0 1.285654 2.079392 -0.000001 8 1 0 -1.234656 2.163456 0.000008 9 1 0 -2.500702 0.000052 0.000001 10 1 0 -1.234737 -2.163410 -0.000003 11 1 0 1.285567 -2.079445 0.000002 12 7 0 1.309077 -0.000027 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831695 5.6655266 2.8618718 ********************************************************************** 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 3.03118 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 0.544373 -0.034422 -0.035865 -0.053536 -0.027770 2 C 0.544373 4.781444 0.514059 -0.018861 -0.035865 0.003909 3 C -0.034422 0.514059 4.757777 0.514062 -0.034422 -0.000051 4 C -0.035865 -0.018861 0.514062 4.781444 0.544370 0.003909 5 C -0.053536 -0.035865 -0.034422 0.544370 4.712183 -0.027770 6 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 0.358365 7 H 0.382042 -0.024917 0.003233 0.000146 0.003086 -0.004808 8 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.000105 9 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 0.000013 10 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 -0.000105 11 H 0.003086 0.000146 0.003233 -0.024918 0.382042 -0.004808 12 N 0.360816 -0.013199 -0.042681 -0.013199 0.360818 0.357177 7 8 9 10 11 12 1 C 0.382042 -0.034452 0.004486 0.000292 0.003086 0.360816 2 C -0.024917 0.384663 -0.034069 0.003884 0.000146 -0.013199 3 C 0.003233 -0.026777 0.381148 -0.026777 0.003233 -0.042681 4 C 0.000146 0.003884 -0.034069 0.384663 -0.024918 -0.013199 5 C 0.003086 0.000292 0.004486 -0.034452 0.382042 0.360818 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357177 7 H 0.473724 -0.003077 -0.000107 0.000009 -0.000135 -0.040621 8 H -0.003077 0.487327 -0.004567 -0.000109 0.000009 0.003384 9 H -0.000107 -0.004567 0.496743 -0.004567 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004567 0.487327 -0.003077 0.003384 11 H -0.000135 0.000009 -0.000107 -0.003077 0.473724 -0.040620 12 N -0.040621 0.003384 -0.000012 0.003384 -0.040620 6.537353 Mulliken atomic charges: 1 1 C 0.178768 2 C -0.105565 3 C -0.008381 4 C -0.105564 5 C 0.178769 6 H 0.342044 7 H 0.211425 8 H 0.189528 9 H 0.190622 10 H 0.189528 11 H 0.211425 12 N -0.472598 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390192 2 C 0.083963 3 C 0.182241 4 C 0.083963 5 C 0.390194 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= 0.0000 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= 0.0001 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= 2.159885662885D+02 E-N=-9.985003983295D+02 KE= 2.461911099190D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\19-N ov-2012\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine\\pyridinium optimisation\\1,1\C,0.4928409619,-0.46429 59136,0.0004875835\C,1.2033273345,0.7232274054,-0.0000415021\C,0.50336 96631,1.9342214788,-0.0010471011\C,-0.8953567928,1.9350457168,-0.00149 59392\C,-1.5686601547,0.7260479737,-0.0009276812\H,-1.3674961584,-1.30 58424722,0.0004431462\H,0.9534946336,-1.4447057576,0.0012691051\H,2.28 65154522,0.6958739623,0.0003266689\H,1.0460419735,2.8740404179,-0.0014 76596\H,-1.460554059,2.8594894902,-0.0022715842\H,-2.6480569929,0.6348 954704,-0.0012139602\N,-0.859015781,-0.4252273721,0.0000368604\\Versio n=EM64L-G09RevC.01\State=1-A\HF=-248.6680609\RMSD=8.523e-09\RMSF=2.103 e-06\Dipole=-0.3683493,-0.6379213,0.0002956\Quadrupole=3.4537689,4.853 646,-8.3074149,1.2126346,0.002979,-0.0080849\PG=C01 [X(C5H6N1)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 6 minutes 9.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 15:44:11 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 ----------------------- pyridinium optimisation ----------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4928409619,-0.4642959136,0.0004875835 C,0,1.2033273345,0.7232274054,-0.0000415021 C,0,0.5033696631,1.9342214788,-0.0010471011 C,0,-0.8953567928,1.9350457168,-0.0014959392 C,0,-1.5686601547,0.7260479737,-0.0009276812 H,0,-1.3674961584,-1.3058424722,0.0004431462 H,0,0.9534946336,-1.4447057576,0.0012691051 H,0,2.2865154522,0.6958739623,0.0003266689 H,0,1.0460419735,2.8740404179,-0.001476596 H,0,-1.460554059,2.8594894902,-0.0022715842 H,0,-2.6480569929,0.6348954704,-0.0012139602 N,0,-0.859015781,-0.4252273721,0.0000368604 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(1,7) 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(2,8) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3987 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0852 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3838 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0835 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.0832 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.3524 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0169 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 123.9414 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.2364 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 116.8223 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.0802 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.4452 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.4746 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0618 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.9689 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.9693 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.0801 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.475 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.4449 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 123.9409 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.2365 calculate D2E/DX2 analytically ! ! A15 A(11,5,12) 116.8226 calculate D2E/DX2 analytically ! ! A16 A(1,12,5) 123.305 calculate D2E/DX2 analytically ! ! A17 A(1,12,6) 118.3474 calculate D2E/DX2 analytically ! ! A18 A(5,12,6) 118.3476 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 0.0004 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -0.0008 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 179.9994 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,5) 0.0006 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,6) -179.9995 calculate D2E/DX2 analytically ! ! D7 D(7,1,12,5) 179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,12,6) -0.0004 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0004 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9998 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.9999 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -179.9996 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,12) -0.0005 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,11) 0.0003 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,12) 179.9998 calculate D2E/DX2 analytically ! ! D21 D(4,5,12,1) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(4,5,12,6) -179.9999 calculate D2E/DX2 analytically ! ! D23 D(11,5,12,1) 179.9997 calculate D2E/DX2 analytically ! ! D24 D(11,5,12,6) -0.0003 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 0.492841 -0.464296 0.000488 2 6 0 1.203327 0.723227 -0.000042 3 6 0 0.503370 1.934221 -0.001047 4 6 0 -0.895357 1.935046 -0.001496 5 6 0 -1.568660 0.726048 -0.000928 6 1 0 -1.367496 -1.305842 0.000443 7 1 0 0.953495 -1.444706 0.001269 8 1 0 2.286515 0.695874 0.000327 9 1 0 1.046042 2.874040 -0.001477 10 1 0 -1.460554 2.859489 -0.002272 11 1 0 -2.648057 0.634895 -0.001214 12 7 0 -0.859016 -0.425227 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383836 0.000000 3 C 2.398541 1.398731 0.000000 4 C 2.771992 2.423423 1.398727 0.000000 5 C 2.380485 2.771989 2.398539 1.383840 0.000000 6 H 2.041826 3.275097 3.741411 3.275099 2.041825 7 H 1.083239 2.182281 3.408778 3.852399 3.327678 8 H 2.136179 1.083533 2.170971 3.414654 3.855294 9 H 3.383862 2.156557 1.085243 2.156557 3.383865 10 H 3.855296 3.414657 2.170972 1.083533 2.136179 11 H 3.327682 3.852397 3.408774 2.182281 1.083239 12 N 1.352421 2.360552 2.724536 2.360553 1.352417 6 7 8 9 10 6 H 0.000000 7 H 2.325141 0.000000 8 H 4.166374 2.521711 0.000000 9 H 4.826654 4.319739 2.506629 0.000000 10 H 4.166372 4.934951 4.326866 2.506638 0.000000 11 H 2.325146 4.158837 4.934949 4.319738 2.521702 12 N 1.016875 2.079551 3.339346 3.809779 3.339344 11 12 11 H 0.000000 12 N 2.079551 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 0.666947 1.190230 -0.000005 2 6 0 -0.716722 1.211726 0.000003 3 6 0 -1.415458 0.000027 -0.000001 4 6 0 -0.716772 -1.211697 -0.000003 5 6 0 0.666902 -1.190254 0.000003 6 1 0 2.325953 -0.000046 0.000003 7 1 0 1.285654 2.079392 -0.000001 8 1 0 -1.234656 2.163456 0.000008 9 1 0 -2.500702 0.000052 0.000001 10 1 0 -1.234737 -2.163410 -0.000003 11 1 0 1.285567 -2.079445 0.000002 12 7 0 1.309077 -0.000027 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831695 5.6655266 2.8618718 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 215.9885662885 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 = 0.3671D-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. 22 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= 2.18D-14 3.30D-08. Inverted reduced A of dimension 205 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 3.03118 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 4.712184 0.544373 -0.034422 -0.035865 -0.053536 -0.027770 2 C 0.544373 4.781444 0.514059 -0.018861 -0.035865 0.003909 3 C -0.034422 0.514059 4.757777 0.514062 -0.034422 -0.000051 4 C -0.035865 -0.018861 0.514062 4.781444 0.544370 0.003909 5 C -0.053536 -0.035865 -0.034422 0.544370 4.712183 -0.027770 6 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 0.358365 7 H 0.382042 -0.024917 0.003233 0.000146 0.003086 -0.004808 8 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.000105 9 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 0.000013 10 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 -0.000105 11 H 0.003086 0.000146 0.003233 -0.024918 0.382042 -0.004808 12 N 0.360816 -0.013200 -0.042681 -0.013199 0.360818 0.357177 7 8 9 10 11 12 1 C 0.382042 -0.034452 0.004486 0.000292 0.003086 0.360816 2 C -0.024917 0.384663 -0.034069 0.003884 0.000146 -0.013200 3 C 0.003233 -0.026777 0.381148 -0.026777 0.003233 -0.042681 4 C 0.000146 0.003884 -0.034069 0.384663 -0.024918 -0.013199 5 C 0.003086 0.000292 0.004486 -0.034452 0.382042 0.360818 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357177 7 H 0.473724 -0.003077 -0.000107 0.000009 -0.000135 -0.040621 8 H -0.003077 0.487327 -0.004567 -0.000109 0.000009 0.003384 9 H -0.000107 -0.004567 0.496743 -0.004567 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004567 0.487327 -0.003077 0.003384 11 H -0.000135 0.000009 -0.000107 -0.003077 0.473724 -0.040620 12 N -0.040621 0.003384 -0.000012 0.003384 -0.040620 6.537353 Mulliken atomic charges: 1 1 C 0.178767 2 C -0.105565 3 C -0.008381 4 C -0.105564 5 C 0.178769 6 H 0.342044 7 H 0.211425 8 H 0.189528 9 H 0.190622 10 H 0.189528 11 H 0.211425 12 N -0.472598 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390192 2 C 0.083963 3 C 0.182241 4 C 0.083964 5 C 0.390194 12 N -0.130554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.165106 2 C -0.103731 3 C 0.203268 4 C -0.103733 5 C 0.165110 6 H 0.299573 7 H 0.123619 8 H 0.112769 9 H 0.103512 10 H 0.112769 11 H 0.123619 12 N -0.201880 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288724 2 C 0.009038 3 C 0.306780 4 C 0.009035 5 C 0.288729 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= 0.0000 YYYX= -0.0003 YYYZ= 0.0001 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= 2.159885662885D+02 E-N=-9.985003954093D+02 KE= 2.461911090022D+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 --- -9.3853 -2.9535 0.0004 0.0006 0.0012 0.8706 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 -0.46 0.00 0.00 0.00 -0.35 0.00 0.00 7 1 0.00 0.00 0.20 0.00 0.00 0.51 0.25 0.01 0.00 8 1 0.00 0.00 0.29 0.00 0.00 -0.40 -0.25 0.08 0.00 9 1 0.00 0.00 -0.61 0.00 0.00 0.00 0.39 0.00 0.00 10 1 0.00 0.00 0.29 0.00 0.00 0.40 -0.25 -0.08 0.00 11 1 0.00 0.00 0.20 0.00 0.00 -0.51 0.25 -0.01 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 747.6930 Red. masses -- 6.2044 1.7578 1.5814 Frc consts -- 1.5215 0.4743 0.5209 IR Inten -- 0.2823 89.6616 82.3451 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 0.00 -0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.59 7 1 0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 8 1 0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 9 1 0.00 0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 10 1 -0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 11 1 -0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 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 -- 854.0724 882.7839 991.8983 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5266 0.5787 0.7408 IR Inten -- 10.7748 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 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 7 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 8 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 9 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 10 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 11 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 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 0.00 0.39 0.00 0.00 0.17 0.00 0.00 7 1 0.00 0.00 -0.43 -0.01 0.19 0.00 -0.45 -0.02 0.00 8 1 0.00 0.00 0.55 -0.24 0.32 0.00 -0.25 -0.11 0.00 9 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 10 1 0.00 0.00 -0.55 -0.24 -0.32 0.00 -0.25 0.11 0.00 11 1 0.00 0.00 0.43 -0.01 -0.19 0.00 -0.45 0.02 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 -- 1052.2611 1082.1889 1087.1600 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 0.04 0.06 0.00 0.00 0.00 -0.38 0.00 7 1 0.00 0.00 -0.10 -0.17 0.30 0.00 0.35 -0.10 0.00 8 1 0.00 0.00 0.44 -0.45 -0.37 0.00 -0.32 -0.04 0.00 9 1 0.00 0.00 -0.75 0.05 0.00 0.00 0.00 -0.56 0.00 10 1 0.00 0.00 0.44 -0.45 0.37 0.00 0.32 -0.04 0.00 11 1 0.00 0.00 -0.10 -0.17 -0.30 0.00 -0.35 -0.10 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 -- 1199.7379 1228.7220 1299.7909 Red. masses -- 1.0923 1.1875 1.3932 Frc consts -- 0.9264 1.0563 1.3868 IR Inten -- 2.7165 1.7791 3.1810 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 7 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 8 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 0.00 9 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 10 1 0.45 -0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 11 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 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 -- 1374.0739 1416.0894 1523.6665 Red. masses -- 2.6456 1.4777 1.9693 Frc consts -- 2.9430 1.7458 2.6936 IR Inten -- 10.6717 3.0786 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 0.00 -0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 7 1 -0.40 0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 8 1 -0.15 -0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 9 1 0.00 -0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 10 1 0.15 -0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 11 1 0.40 0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 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 1656.6310 1676.5385 Red. masses -- 2.0671 3.4729 4.7927 Frc consts -- 3.0413 5.6156 7.9371 IR Inten -- 47.8968 31.8269 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 0.00 -0.60 0.00 0.00 0.78 0.00 -0.14 0.00 0.00 7 1 0.25 -0.26 0.00 0.07 0.13 0.00 -0.31 0.35 0.00 8 1 -0.04 -0.16 0.00 0.20 0.02 0.00 0.19 0.22 0.00 9 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.15 0.00 0.00 10 1 0.04 -0.16 0.00 -0.20 0.02 0.00 0.19 -0.22 0.00 11 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 -0.31 -0.35 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 -- 3223.3129 3240.1743 3241.6907 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.03 -0.05 0.00 -0.18 -0.26 0.00 -0.20 -0.28 0.00 8 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.27 0.50 0.00 9 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 10 1 -0.12 -0.21 0.00 0.30 0.55 0.00 -0.27 -0.50 0.00 11 1 -0.03 0.05 0.00 0.18 -0.26 0.00 -0.20 0.28 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 3569.7861 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8448 6.8652 8.1133 IR Inten -- 20.2776 0.3936 158.4643 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 0.00 -0.01 0.00 -0.02 0.00 0.00 1.00 0.00 0.00 7 1 0.36 0.52 0.00 0.35 0.50 0.00 0.01 0.01 0.00 8 1 -0.15 0.27 0.00 -0.17 0.30 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 10 1 0.15 0.27 0.00 -0.17 -0.30 0.00 0.00 0.00 0.00 11 1 -0.36 0.52 0.00 0.35 -0.50 0.00 0.01 -0.01 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 -- 312.06784 318.54783 630.61567 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) 0.678616D-47 -47.168376 -108.609199 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 -0.000004407 0.000000470 0.000001609 2 6 0.000001363 -0.000004115 -0.000000780 3 6 0.000004437 0.000003834 0.000000288 4 6 -0.000007412 -0.000003059 0.000000403 5 6 0.000001975 0.000000532 -0.000000733 6 1 0.000000422 0.000001060 -0.000000090 7 1 0.000000914 0.000000393 -0.000000334 8 1 -0.000000467 0.000000670 -0.000000146 9 1 -0.000000763 -0.000000720 -0.000000042 10 1 0.000001344 0.000000190 -0.000000054 11 1 0.000000086 0.000000423 0.000000221 12 7 0.000002508 0.000000323 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007412 RMS 0.000002095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003886 RMS 0.000000971 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= 46.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000407 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 (Linear) (Quad) (Total) R1 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R4 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64321 0.00000 0.00000 0.00001 0.00001 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61508 0.00000 0.00000 -0.00001 -0.00001 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 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R12 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.16318 0.00000 0.00000 -0.00001 -0.00001 2.16317 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03893 0.00000 0.00000 0.00001 0.00001 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 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A8 2.09385 0.00000 0.00000 0.00001 0.00001 2.09386 A9 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12014 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 0.00000 0.00000 2.16317 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 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 -0.00001 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 0.00000 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 0.00001 0.00001 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 0.000012 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.054360D-10 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(1,7) 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(2,8) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.9414 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2364 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.8223 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0802 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4452 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4746 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0618 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9689 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9693 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0801 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.475 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.4449 -DE/DX = 0.0 ! ! A13 A(4,5,11) 123.9409 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2365 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8226 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(1,12,6) 118.3474 -DE/DX = 0.0 ! ! A18 A(5,12,6) 118.3476 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -180.0006 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0006 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0005 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) -180.0003 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) -0.0004 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0003 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0002 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0001 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0004 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) -180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -0.0005 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) -180.0002 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0001 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) 180.0001 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 179.9997 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\19-N ov-2012\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq\\pyridinium optimisation\\1,1\C,0.4928409619,-0.4642959136 ,0.0004875835\C,1.2033273345,0.7232274054,-0.0000415021\C,0.5033696631 ,1.9342214788,-0.0010471011\C,-0.8953567928,1.9350457168,-0.0014959392 \C,-1.5686601547,0.7260479737,-0.0009276812\H,-1.3674961584,-1.3058424 722,0.0004431462\H,0.9534946336,-1.4447057576,0.0012691051\H,2.2865154 522,0.6958739623,0.0003266689\H,1.0460419735,2.8740404179,-0.001476596 \H,-1.460554059,2.8594894902,-0.0022715842\H,-2.6480569929,0.634895470 4,-0.0012139602\N,-0.859015781,-0.4252273721,0.0000368604\\Version=EM6 4L-G09RevC.01\State=1-A\HF=-248.6680609\RMSD=3.671e-09\RMSF=2.095e-06\ 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-0.00111287,0.00000013,0.00000620,0.00835386,-0.00000460,0.00001214,0. 00109946,0.00016644,-0.00044649,0.12712336\\0.00000441,-0.00000047,-0. 00000161,-0.00000136,0.00000412,0.00000078,-0.00000444,-0.00000383,-0. 00000029,0.00000741,0.00000306,-0.00000040,-0.00000197,-0.00000053,0.0 0000073,-0.00000042,-0.00000106,0.00000009,-0.00000091,-0.00000039,0.0 0000033,0.00000047,-0.00000067,0.00000015,0.00000076,0.00000072,0.0000 0004,-0.00000134,-0.00000019,0.00000005,-0.00000009,-0.00000042,-0.000 00022,-0.00000251,-0.00000032,0.00000034\\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 8 minutes 47.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 15:46:27 2012.