Entering Link 1 = C:\G09W\l1.exe PID= 4800. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Pyridinium\Pyri_ALF_I.chk --------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.46073 0.18033 0. C 2.15827 1.38808 0. C 1.46062 2.59659 -0.0012 C 0.06579 2.59651 -0.00168 C -0.63181 1.3883 -0.00068 H -0.48419 -0.77199 0.00045 H 2.01024 -0.77219 0.00132 H 3.25795 1.38816 0.00063 H 2.01082 3.54873 -0.00126 H -0.48433 3.54879 -0.00263 H -1.73141 1.38849 -0.00086 N 0.06557 0.18033 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 1.460734 0.180328 0.000000 2 6 0 2.158272 1.388079 0.000000 3 6 0 1.460618 2.596588 -0.001199 4 6 0 0.065793 2.596510 -0.001678 5 6 0 -0.631808 1.388304 -0.000682 6 1 0 -0.484185 -0.771989 0.000450 7 1 0 2.010242 -0.772185 0.001315 8 1 0 3.257952 1.388159 0.000634 9 1 0 2.010818 3.548731 -0.001258 10 1 0 -0.484329 3.548791 -0.002631 11 1 0 -1.731412 1.388487 -0.000862 12 7 0 0.065574 0.180328 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=27463075. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657112616 A.U. after 14 cycles Convg = 0.4466D-08 -V/T = 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64384 -10.46354 -10.46346 -10.41721 -10.40886 Alpha occ. eigenvalues -- -10.40884 -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 -0.62502 -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 0.24951 Alpha virt. eigenvalues -- 0.30662 0.31418 0.33524 0.35293 0.38693 Alpha virt. eigenvalues -- 0.39402 0.39754 0.40153 0.41197 0.43884 Alpha virt. eigenvalues -- 0.45822 0.49213 0.56405 0.58603 0.60680 Alpha virt. eigenvalues -- 0.62067 0.63162 0.64222 0.70244 0.71107 Alpha virt. eigenvalues -- 0.76126 0.78551 0.86972 0.88956 0.94126 Alpha virt. eigenvalues -- 0.95903 1.02174 1.03517 1.06394 1.16719 Alpha virt. eigenvalues -- 1.17455 1.19805 1.20007 1.21929 1.26635 Alpha virt. eigenvalues -- 1.49411 1.51166 1.54312 1.65732 1.66670 Alpha virt. eigenvalues -- 1.70198 1.72650 1.75240 1.76088 1.76137 Alpha virt. eigenvalues -- 1.81170 1.84841 1.85658 2.05442 2.06676 Alpha virt. eigenvalues -- 2.09667 2.11039 2.13013 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 2.57191 2.57291 2.76572 2.79892 Alpha virt. eigenvalues -- 2.85609 2.92769 3.00599 3.01063 3.10891 Alpha virt. eigenvalues -- 3.23404 3.26170 3.68937 3.86597 3.93862 Alpha virt. eigenvalues -- 3.95825 4.11438 4.20741 4.53095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726695 0.543437 -0.034045 -0.032356 -0.051210 -0.023486 2 C 0.543437 4.782058 0.515659 -0.025556 -0.032341 0.002662 3 C -0.034045 0.515659 4.756477 0.516028 -0.034056 -0.000014 4 C -0.032356 -0.025556 0.516028 4.782125 0.543081 0.002664 5 C -0.051210 -0.032341 -0.034056 0.543081 4.726679 -0.023499 6 H -0.023486 0.002662 -0.000014 0.002664 -0.023499 0.352662 7 H 0.378347 -0.026202 0.003353 0.000181 0.002356 -0.003009 8 H -0.033118 0.381086 -0.027470 0.004071 0.000192 -0.000074 9 H 0.004334 -0.033230 0.377351 -0.033215 0.004332 0.000009 10 H 0.000193 0.004069 -0.027463 0.381073 -0.033123 -0.000074 11 H 0.002354 0.000181 0.003353 -0.026211 0.378344 -0.003010 12 N 0.341134 -0.012881 -0.040563 -0.012885 0.341336 0.332747 7 8 9 10 11 12 1 C 0.378347 -0.033118 0.004334 0.000193 0.002354 0.341134 2 C -0.026202 0.381086 -0.033230 0.004069 0.000181 -0.012881 3 C 0.003353 -0.027470 0.377351 -0.027463 0.003353 -0.040563 4 C 0.000181 0.004071 -0.033215 0.381073 -0.026211 -0.012885 5 C 0.002356 0.000192 0.004332 -0.033123 0.378344 0.341336 6 H -0.003009 -0.000074 0.000009 -0.000074 -0.003010 0.332747 7 H 0.470201 -0.003317 -0.000108 0.000007 -0.000087 -0.035971 8 H -0.003317 0.489715 -0.004615 -0.000116 0.000007 0.003078 9 H -0.000108 -0.004615 0.498714 -0.004614 -0.000108 -0.000020 10 H 0.000007 -0.000116 -0.004614 0.489744 -0.003317 0.003078 11 H -0.000087 0.000007 -0.000108 -0.003317 0.470143 -0.035954 12 N -0.035971 0.003078 -0.000020 0.003078 -0.035954 6.629232 Mulliken atomic charges: 1 1 C 0.177722 2 C -0.098943 3 C -0.008610 4 C -0.098998 5 C 0.177908 6 H 0.362420 7 H 0.214249 8 H 0.190561 9 H 0.191172 10 H 0.190545 11 H 0.214305 12 N -0.512331 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391971 2 C 0.091618 3 C 0.182562 4 C 0.091547 5 C 0.392213 12 N -0.149911 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= -20.0940 ZZ= -35.7729 XY= -0.0017 XZ= -0.0001 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9904 YY= 3.8442 ZZ= -11.8346 XY= -0.0017 XZ= -0.0001 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6042 YYY= -0.0049 ZZZ= 0.0007 XYY= 2.7442 XXY= 0.0066 XXZ= 0.0035 XZZ= 1.4830 YZZ= -0.0007 YYZ= 0.0041 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6393 YYYY= -204.1210 ZZZZ= -34.5740 XXXY= 0.0006 XXXZ= -0.0045 YYYX= -0.0078 YYYZ= 0.0113 ZZZX= 0.0000 ZZZY= 0.0011 XXYY= -67.3061 XXZZ= -53.7664 YYZZ= -55.0857 XXYZ= 0.0041 YYXZ= 0.0035 ZZXY= -0.0012 N-N= 2.127650962881D+02 E-N=-9.918649424208D+02 KE= 2.457120683539D+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 -0.016223161 -0.001687633 0.000131184 2 6 0.003438855 -0.006158113 -0.000053562 3 6 0.004715794 0.007462146 0.000040847 4 6 -0.007589602 -0.000191451 0.000013009 5 6 0.006822984 -0.014625192 -0.000054872 6 1 0.027812856 0.048178237 -0.000020464 7 1 -0.012856812 0.005354297 -0.000049457 8 1 -0.010644444 -0.003318742 -0.000009151 9 1 -0.004799906 -0.008240253 -0.000018194 10 1 0.002495916 -0.010903527 0.000019055 11 1 0.011027652 -0.008487139 0.000013817 12 7 -0.004200131 -0.007382630 -0.000012211 ------------------------------------------------------------------- Cartesian Forces: Max 0.048178237 RMS 0.011312052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055630009 RMS 0.011826751 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=-2.01926486D-02 EMin= 1.75798947D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05315898 RMS(Int)= 0.00102597 Iteration 2 RMS(Cart)= 0.00120146 RMS(Int)= 0.00013313 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.01224 0.00000 -0.02522 -0.02521 2.61041 R2 2.07805 -0.01106 0.00000 -0.03095 -0.03095 2.04709 R3 2.63647 -0.03724 0.00000 -0.08071 -0.08050 2.55597 R4 2.63697 0.00053 0.00000 0.00495 0.00474 2.64172 R5 2.07809 -0.01064 0.00000 -0.02979 -0.02979 2.04831 R6 2.63584 0.00087 0.00000 0.00564 0.00544 2.64127 R7 2.07809 -0.00954 0.00000 -0.02668 -0.02668 2.05141 R8 2.63643 -0.01245 0.00000 -0.02568 -0.02568 2.61075 R9 2.07825 -0.01069 0.00000 -0.02992 -0.02992 2.04833 R10 2.07795 -0.01103 0.00000 -0.03085 -0.03085 2.04710 R11 2.63584 -0.03717 0.00000 -0.08046 -0.08025 2.55559 R12 2.07796 -0.05563 0.00000 -0.15563 -0.15563 1.92233 A1 2.09458 0.00905 0.00000 0.05378 0.05368 2.14826 A2 2.09455 -0.00051 0.00000 -0.00999 -0.00978 2.08476 A3 2.09406 -0.00854 0.00000 -0.04379 -0.04390 2.05016 A4 2.09429 -0.00452 0.00000 -0.01095 -0.01116 2.08313 A5 2.09462 -0.00119 0.00000 -0.01366 -0.01355 2.08107 A6 2.09427 0.00571 0.00000 0.02461 0.02471 2.11899 A7 2.09429 -0.00539 0.00000 -0.00670 -0.00712 2.08717 A8 2.09407 0.00273 0.00000 0.00354 0.00375 2.09782 A9 2.09483 0.00266 0.00000 0.00316 0.00337 2.09820 A10 2.09448 -0.00456 0.00000 -0.01112 -0.01133 2.08315 A11 2.09459 0.00570 0.00000 0.02455 0.02465 2.11925 A12 2.09411 -0.00114 0.00000 -0.01343 -0.01333 2.08079 A13 2.09426 0.00905 0.00000 0.05384 0.05373 2.14799 A14 2.09440 -0.00047 0.00000 -0.00983 -0.00962 2.08478 A15 2.09453 -0.00858 0.00000 -0.04401 -0.04412 2.05042 A16 2.09437 0.01546 0.00000 0.04860 0.04901 2.14338 A17 2.09435 -0.00773 0.00000 -0.02430 -0.02451 2.06984 A18 2.09447 -0.00773 0.00000 -0.02430 -0.02450 2.06997 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 0.00053 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 -0.00009 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 3.14155 D24 -0.00010 0.00001 0.00000 0.00019 0.00018 0.00008 Item Value Threshold Converged? Maximum Force 0.055630 0.000450 NO RMS Force 0.011827 0.000300 NO Maximum Displacement 0.227886 0.001800 NO RMS Displacement 0.053288 0.001200 NO Predicted change in Energy=-1.069283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446199 0.196387 0.000337 2 6 0 2.154645 1.382257 -0.000041 3 6 0 1.460100 2.595447 -0.001083 4 6 0 0.062407 2.590447 -0.001542 5 6 0 -0.610554 1.383882 -0.000851 6 1 0 -0.414569 -0.651397 0.000388 7 1 0 1.922088 -0.776760 0.001321 8 1 0 3.238130 1.351651 0.000370 9 1 0 2.003092 3.535446 -0.001361 10 1 0 -0.506021 3.513370 -0.002416 11 1 0 -1.691296 1.309823 -0.001071 12 7 0 0.094046 0.229577 0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381370 0.000000 3 C 2.399101 1.397936 0.000000 4 C 2.765213 2.416026 1.397701 0.000000 5 C 2.374948 2.765199 2.399062 1.381548 0.000000 6 H 2.044796 3.276676 3.749184 3.276745 2.044693 7 H 1.083275 2.171506 3.403707 3.846622 3.329062 8 H 2.132054 1.083918 2.169890 3.408788 3.848820 9 H 3.385181 2.158517 1.085559 2.158537 3.385318 10 H 3.848837 3.408928 2.169842 1.083928 2.132053 11 H 3.329207 3.846623 3.403546 2.171514 1.083276 12 N 1.352560 2.361088 2.731931 2.361082 1.352362 6 7 8 9 10 6 H 0.000000 7 H 2.340017 0.000000 8 H 4.165863 2.502419 0.000000 9 H 4.834743 4.312968 2.508841 0.000000 10 H 4.165772 4.929599 4.323391 2.509211 0.000000 11 H 2.340175 4.172575 4.929604 4.312992 2.502098 12 N 1.017253 2.086732 3.338310 3.817490 3.338171 11 12 11 H 0.000000 12 N 2.086715 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 0.665958 1.187550 -0.000114 2 6 0 -0.715261 1.208005 0.000048 3 6 0 -1.418518 -0.000156 -0.000013 4 6 0 -0.715217 -1.208021 -0.000055 5 6 0 0.666177 -1.187398 0.000071 6 1 0 2.330666 0.000141 -0.000044 7 1 0 1.270691 2.086318 0.000108 8 1 0 -1.230596 2.161581 0.000114 9 1 0 -2.504077 -0.000022 0.000144 10 1 0 -1.230180 -2.161809 -0.000171 11 1 0 1.270777 -2.086257 0.000129 12 7 0 1.313413 0.000023 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8051073 5.6575945 2.8652009 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 216.1028023558 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462199. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667992791 A.U. after 13 cycles Convg = 0.1576D-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 0.000326941 -0.001969198 0.000042255 2 6 0.002431222 0.001833651 -0.000018800 3 6 -0.000165446 -0.000536478 0.000013646 4 6 0.000181550 0.002952161 -0.000000251 5 6 -0.001861122 -0.000521063 -0.000015689 6 1 0.000169929 0.000301412 0.000004453 7 1 -0.001444947 -0.000709855 -0.000015141 8 1 -0.000182236 0.000024665 0.000000700 9 1 -0.000168417 -0.000257469 -0.000008012 10 1 0.000133962 -0.000138649 0.000006094 11 1 0.000107429 -0.001626690 0.000001104 12 7 0.000471135 0.000647515 -0.000010360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952161 RMS 0.000946272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002276027 RMS 0.000765465 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 7.2398D-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 0.15727 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.21798 0.22000 0.22035 0.33707 0.33713 Eigenvalues --- 0.33718 0.33720 0.33726 0.34718 0.41844 Eigenvalues --- 0.42103 0.46303 0.46445 0.46462 0.48224 RFO step: Lambda=-1.21605693D-04 EMin= 1.75798972D-02 Quartic linear search produced a step of 0.02040. Iteration 1 RMS(Cart)= 0.00529636 RMS(Int)= 0.00003061 Iteration 2 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 0.00228 -0.00051 0.00547 0.00496 2.61537 R2 2.04709 0.00000 -0.00063 0.00064 0.00001 2.04710 R3 2.55597 -0.00028 -0.00164 0.00080 -0.00084 2.55513 R4 2.64172 0.00097 0.00010 0.00216 0.00225 2.64396 R5 2.04831 -0.00018 -0.00061 0.00005 -0.00055 2.04775 R6 2.64127 0.00108 0.00011 0.00240 0.00251 2.64378 R7 2.05141 -0.00031 -0.00054 -0.00039 -0.00093 2.05048 R8 2.61075 0.00219 -0.00052 0.00529 0.00477 2.61552 R9 2.04833 -0.00019 -0.00061 0.00004 -0.00057 2.04776 R10 2.04710 0.00000 -0.00063 0.00064 0.00001 2.04711 R11 2.55559 -0.00018 -0.00164 0.00101 -0.00063 2.55497 R12 1.92233 -0.00035 -0.00318 0.00213 -0.00105 1.92128 A1 2.14826 0.00188 0.00110 0.01033 0.01143 2.15968 A2 2.08476 -0.00046 -0.00020 -0.00217 -0.00237 2.08240 A3 2.05016 -0.00142 -0.00090 -0.00816 -0.00906 2.04110 A4 2.08313 -0.00085 -0.00023 -0.00343 -0.00367 2.07947 A5 2.08107 0.00045 -0.00028 0.00234 0.00206 2.08313 A6 2.11899 0.00041 0.00050 0.00110 0.00160 2.12059 A7 2.08717 0.00108 -0.00015 0.00573 0.00557 2.09274 A8 2.09782 -0.00052 0.00008 -0.00276 -0.00268 2.09514 A9 2.09820 -0.00056 0.00007 -0.00297 -0.00290 2.09530 A10 2.08315 -0.00086 -0.00023 -0.00347 -0.00371 2.07944 A11 2.11925 0.00039 0.00050 0.00098 0.00148 2.12073 A12 2.08079 0.00047 -0.00027 0.00249 0.00222 2.08301 A13 2.14799 0.00190 0.00110 0.01045 0.01155 2.15953 A14 2.08478 -0.00045 -0.00020 -0.00215 -0.00234 2.08244 A15 2.05042 -0.00144 -0.00090 -0.00830 -0.00920 2.04121 A16 2.14338 0.00155 0.00100 0.00550 0.00651 2.14989 A17 2.06984 -0.00077 -0.00050 -0.00273 -0.00323 2.06661 A18 2.06997 -0.00078 -0.00050 -0.00277 -0.00328 2.06669 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 0.00026 0.00027 -3.14151 D5 0.00020 -0.00001 -0.00001 -0.00023 -0.00024 -0.00004 D6 -3.14152 0.00000 -0.00001 -0.00015 -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 -0.00011 -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 0.00008 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 -0.00009 -0.00009 -0.00005 D22 -3.14142 0.00000 0.00000 -0.00017 -0.00018 3.14158 D23 3.14155 0.00000 0.00000 0.00008 0.00008 -3.14156 D24 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 Item Value Threshold Converged? Maximum Force 0.002276 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.023404 0.001800 NO RMS Displacement 0.005294 0.001200 NO Predicted change in Energy=-6.823376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447777 0.195637 0.000540 2 6 0 2.158630 1.383124 -0.000055 3 6 0 1.460132 2.595416 -0.001030 4 6 0 0.061105 2.594329 -0.001476 5 6 0 -0.611991 1.384949 -0.000960 6 1 0 -0.412178 -0.647257 0.000426 7 1 0 1.911644 -0.783303 0.001299 8 1 0 3.241858 1.353791 0.000254 9 1 0 2.002788 3.535040 -0.001456 10 1 0 -0.505950 3.517744 -0.002266 11 1 0 -1.691733 1.297438 -0.001238 12 7 0 0.096184 0.233222 0.000050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383993 0.000000 3 C 2.399811 1.399126 0.000000 4 C 2.770666 2.422114 1.399027 0.000000 5 C 2.378468 2.770622 2.399775 1.384073 0.000000 6 H 2.042034 3.275897 3.744392 3.275955 2.042007 7 H 1.083280 2.180460 3.408754 3.851350 3.327169 8 H 2.135427 1.083625 2.171678 3.414108 3.853975 9 H 3.385212 2.157553 1.085067 2.157561 3.385256 10 H 3.854017 3.414176 2.171674 1.083626 2.135429 11 H 3.327235 3.851317 3.408664 2.180451 1.083283 12 N 1.352116 2.361347 2.727694 2.361368 1.352031 6 7 8 9 10 6 H 0.000000 7 H 2.327800 0.000000 8 H 4.166074 2.517268 0.000000 9 H 4.829459 4.319306 2.508615 0.000000 10 H 4.166057 4.933941 4.327674 2.508797 0.000000 11 H 2.327897 4.160987 4.933913 4.319299 2.517109 12 N 1.016698 2.080678 3.339303 3.812761 3.339259 11 12 11 H 0.000000 12 N 2.080674 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 0.667653 1.188972 0.000034 2 6 0 -0.716159 1.211369 -0.000024 3 6 0 -1.417244 0.000571 0.000011 4 6 0 -0.717248 -1.210744 0.000018 5 6 0 0.666661 -1.189496 -0.000030 6 1 0 2.327148 -0.000977 -0.000023 7 1 0 1.283843 2.079929 0.000009 8 1 0 -1.232009 2.164334 -0.000085 9 1 0 -2.502311 0.001123 0.000017 10 1 0 -1.233782 -2.163340 0.000008 11 1 0 1.281982 -2.081057 -0.000015 12 7 0 1.310450 -0.000578 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7886755 5.6586887 2.8614721 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 215.9779794138 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462199. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668069335 A.U. after 10 cycles Convg = 0.8766D-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 0.000696705 -0.000025516 -0.000009926 2 6 -0.000028149 0.000227077 0.000004319 3 6 -0.000408794 -0.000807711 -0.000001238 4 6 0.000136533 0.000049182 -0.000004277 5 6 -0.000378037 0.000667035 0.000007955 6 1 -0.000076833 -0.000124916 0.000001589 7 1 -0.000280458 -0.000111465 0.000001912 8 1 -0.000045291 0.000082412 0.000002149 9 1 0.000038179 0.000079412 -0.000000560 10 1 0.000103043 0.000006731 0.000001222 11 1 0.000045235 -0.000309377 -0.000002378 12 7 0.000197867 0.000267136 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807711 RMS 0.000253595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000495420 RMS 0.000169699 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= -7.65D-05 DEPred=-6.82D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6866D-02 Trust test= 1.12D+00 RLast= 2.56D-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 0.13144 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16168 Eigenvalues --- 0.20260 0.22000 0.22037 0.33696 0.33714 Eigenvalues --- 0.33720 0.33725 0.33757 0.35069 0.42130 Eigenvalues --- 0.43667 0.46437 0.46458 0.46856 0.50603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.64539244D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17818 -0.17818 Iteration 1 RMS(Cart)= 0.00141395 RMS(Int)= 0.00000210 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 2.61537 -0.00019 0.00088 -0.00117 -0.00029 2.61508 R2 2.04710 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R3 2.55513 0.00020 -0.00015 0.00063 0.00048 2.55561 R4 2.64396 -0.00027 0.00040 -0.00105 -0.00065 2.64332 R5 2.04775 -0.00005 -0.00010 -0.00010 -0.00020 2.04756 R6 2.64378 -0.00022 0.00045 -0.00095 -0.00051 2.64327 R7 2.05048 0.00009 -0.00017 0.00042 0.00026 2.05074 R8 2.61552 -0.00023 0.00085 -0.00124 -0.00039 2.61513 R9 2.04776 -0.00005 -0.00010 -0.00010 -0.00020 2.04755 R10 2.04711 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R11 2.55497 0.00023 -0.00011 0.00070 0.00059 2.55555 R12 1.92128 0.00015 -0.00019 0.00060 0.00042 1.92170 A1 2.15968 0.00044 0.00204 0.00131 0.00335 2.16303 A2 2.08240 -0.00026 -0.00042 -0.00093 -0.00135 2.08105 A3 2.04110 -0.00018 -0.00161 -0.00038 -0.00200 2.03911 A4 2.07947 -0.00015 -0.00065 -0.00043 -0.00108 2.07839 A5 2.08313 0.00016 0.00037 0.00080 0.00117 2.08430 A6 2.12059 -0.00001 0.00029 -0.00037 -0.00009 2.12050 A7 2.09274 0.00050 0.00099 0.00162 0.00261 2.09535 A8 2.09514 -0.00024 -0.00048 -0.00078 -0.00125 2.09389 A9 2.09530 -0.00025 -0.00052 -0.00084 -0.00136 2.09394 A10 2.07944 -0.00015 -0.00066 -0.00041 -0.00107 2.07837 A11 2.12073 -0.00002 0.00026 -0.00044 -0.00018 2.12055 A12 2.08301 0.00017 0.00040 0.00085 0.00125 2.08426 A13 2.15953 0.00045 0.00206 0.00139 0.00344 2.16298 A14 2.08244 -0.00026 -0.00042 -0.00095 -0.00137 2.08107 A15 2.04121 -0.00019 -0.00164 -0.00043 -0.00207 2.03914 A16 2.14989 0.00032 0.00116 0.00110 0.00226 2.15214 A17 2.06661 -0.00016 -0.00058 -0.00052 -0.00110 2.06551 A18 2.06669 -0.00017 -0.00058 -0.00057 -0.00116 2.06553 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 0.00004 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 0.000495 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.004881 0.001800 NO RMS Displacement 0.001414 0.001200 NO Predicted change in Energy=-4.496434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448816 0.195520 0.000462 2 6 0 2.159324 1.383035 -0.000036 3 6 0 1.459413 2.594118 -0.001054 4 6 0 0.060654 2.594861 -0.001507 5 6 0 -0.612630 1.385823 -0.000913 6 1 0 -0.411486 -0.646024 0.000453 7 1 0 1.909606 -0.784826 0.001257 8 1 0 3.242487 1.355216 0.000353 9 1 0 2.002088 3.533891 -0.001475 10 1 0 -0.504972 3.519026 -0.002282 11 1 0 -1.692044 1.294855 -0.001201 12 7 0 0.097010 0.234634 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398622 1.398784 0.000000 4 C 2.771973 2.423415 1.398760 0.000000 5 C 2.380416 2.771955 2.398612 1.383865 0.000000 6 H 2.041793 3.275079 3.741495 3.275095 2.041779 7 H 1.083239 2.182197 3.408804 3.852391 3.327671 8 H 2.135919 1.083520 2.171228 3.414789 3.855238 9 H 3.383908 2.156596 1.085204 2.156605 3.383924 10 H 3.855254 3.414811 2.171236 1.083519 2.135918 11 H 3.327693 3.852377 3.408778 2.182192 1.083241 12 N 1.352372 2.360501 2.724576 2.360508 1.352341 6 7 8 9 10 6 H 0.000000 7 H 2.325238 0.000000 8 H 4.166110 2.521181 0.000000 9 H 4.826699 4.319708 2.507034 0.000000 10 H 4.166099 4.934910 4.327300 2.507105 0.000000 11 H 2.325262 4.158961 4.934900 4.319710 2.521125 12 N 1.016919 2.079616 3.339121 3.809780 3.339105 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 0.667066 1.190146 -0.000025 2 6 0 -0.716606 1.211784 0.000015 3 6 0 -1.415547 0.000141 -0.000004 4 6 0 -0.716879 -1.211631 -0.000014 5 6 0 0.666822 -1.190270 0.000018 6 1 0 2.325948 -0.000244 0.000016 7 1 0 1.285726 2.079340 -0.000005 8 1 0 -1.234041 2.163769 0.000043 9 1 0 -2.500752 0.000286 0.000006 10 1 0 -1.234470 -2.163531 -0.000017 11 1 0 1.285259 -2.079621 0.000013 12 7 0 1.309028 -0.000145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831557 5.6655842 2.8618831 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 215.9891889500 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=27462199. SCF Done: E(RB3LYP) = -248.668073956 A.U. after 7 cycles Convg = 0.9340D-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 0.000040229 0.000051466 0.000007483 2 6 -0.000045712 -0.000027267 -0.000003836 3 6 -0.000002944 -0.000026997 0.000001676 4 6 -0.000018494 -0.000067206 0.000002425 5 6 0.000019386 0.000087799 -0.000004870 6 1 0.000020081 0.000036707 -0.000000715 7 1 -0.000016151 -0.000009593 -0.000001610 8 1 0.000015352 0.000052451 -0.000000790 9 1 0.000011650 0.000024716 -0.000000363 10 1 0.000040873 0.000041661 -0.000000299 11 1 0.000000683 -0.000022245 0.000001330 12 7 -0.000064954 -0.000141491 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141491 RMS 0.000039040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064405 RMS 0.000022990 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= -4.62D-06 DEPred=-4.50D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.76D-03 DXNew= 8.4853D-01 2.3278D-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 0.12043 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16439 Eigenvalues --- 0.21228 0.22000 0.22132 0.33710 0.33715 Eigenvalues --- 0.33723 0.33747 0.33790 0.34772 0.42139 Eigenvalues --- 0.42459 0.46430 0.46456 0.46581 0.51719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.09453886D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03384 -0.03621 0.00237 Iteration 1 RMS(Cart)= 0.00017517 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 2.61508 0.00001 -0.00002 0.00004 0.00002 2.61510 R2 2.04703 0.00000 0.00000 0.00001 0.00000 2.04703 R3 2.55561 0.00004 0.00002 0.00007 0.00009 2.55570 R4 2.64332 -0.00005 -0.00003 -0.00009 -0.00011 2.64321 R5 2.04756 0.00001 -0.00001 0.00004 0.00004 2.04759 R6 2.64327 -0.00003 -0.00002 -0.00007 -0.00009 2.64319 R7 2.05074 0.00003 0.00001 0.00007 0.00008 2.05082 R8 2.61513 -0.00001 -0.00002 0.00001 -0.00001 2.61512 R9 2.04755 0.00001 -0.00001 0.00004 0.00004 2.04759 R10 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R11 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R12 1.92170 -0.00004 0.00002 -0.00015 -0.00013 1.92157 A1 2.16303 0.00001 0.00009 0.00008 0.00017 2.16319 A2 2.08105 0.00001 -0.00004 0.00008 0.00004 2.08109 A3 2.03911 -0.00002 -0.00005 -0.00016 -0.00021 2.03890 A4 2.07839 0.00001 -0.00003 0.00004 0.00001 2.07839 A5 2.08430 0.00005 0.00003 0.00032 0.00035 2.08465 A6 2.12050 -0.00006 -0.00001 -0.00035 -0.00036 2.12014 A7 2.09535 0.00001 0.00008 -0.00004 0.00004 2.09539 A8 2.09389 0.00000 -0.00004 0.00003 0.00000 2.09389 A9 2.09394 -0.00001 -0.00004 0.00001 -0.00003 2.09391 A10 2.07837 0.00001 -0.00003 0.00004 0.00002 2.07839 A11 2.12055 -0.00006 -0.00001 -0.00038 -0.00039 2.12016 A12 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A13 2.16298 0.00002 0.00009 0.00010 0.00019 2.16317 A14 2.08107 0.00001 -0.00004 0.00007 0.00003 2.08110 A15 2.03914 -0.00003 -0.00005 -0.00018 -0.00023 2.03891 A16 2.15214 -0.00005 0.00006 -0.00019 -0.00013 2.15201 A17 2.06551 0.00002 -0.00003 0.00010 0.00007 2.06558 A18 2.06553 0.00002 -0.00003 0.00009 0.00006 2.06559 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 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-6.910326D-08 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) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3839 -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) 1.3523 -DE/DX = 0.0001 ! ! R12 R(6,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.9325 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2354 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.8322 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0828 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4215 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4958 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.0549 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9711 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.974 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0819 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.4987 -DE/DX = -0.0001 ! ! A12 A(5,4,10) 119.4194 -DE/DX = 0.0001 ! ! A13 A(4,5,11) 123.9296 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2363 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8341 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.3087 -DE/DX = 0.0 ! ! A17 A(1,12,6) 118.345 -DE/DX = 0.0 ! ! A18 A(5,12,6) 118.3463 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0005 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0016 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0039 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -180.0029 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0023 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0029 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) -180.0019 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) -0.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0023 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0012 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0012 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0007 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0021 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0003 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) -180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -0.0027 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0017 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) -180.001 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0011 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) 180.0005 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) -180.0014 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) -0.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448816 0.195520 0.000462 2 6 0 2.159324 1.383035 -0.000036 3 6 0 1.459413 2.594118 -0.001054 4 6 0 0.060654 2.594861 -0.001507 5 6 0 -0.612630 1.385823 -0.000913 6 1 0 -0.411486 -0.646024 0.000453 7 1 0 1.909606 -0.784826 0.001257 8 1 0 3.242487 1.355216 0.000353 9 1 0 2.002088 3.533891 -0.001475 10 1 0 -0.504972 3.519026 -0.002282 11 1 0 -1.692044 1.294855 -0.001201 12 7 0 0.097010 0.234634 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398622 1.398784 0.000000 4 C 2.771973 2.423415 1.398760 0.000000 5 C 2.380416 2.771955 2.398612 1.383865 0.000000 6 H 2.041793 3.275079 3.741495 3.275095 2.041779 7 H 1.083239 2.182197 3.408804 3.852391 3.327671 8 H 2.135919 1.083520 2.171228 3.414789 3.855238 9 H 3.383908 2.156596 1.085204 2.156605 3.383924 10 H 3.855254 3.414811 2.171236 1.083519 2.135918 11 H 3.327693 3.852377 3.408778 2.182192 1.083241 12 N 1.352372 2.360501 2.724576 2.360508 1.352341 6 7 8 9 10 6 H 0.000000 7 H 2.325238 0.000000 8 H 4.166110 2.521181 0.000000 9 H 4.826699 4.319708 2.507034 0.000000 10 H 4.166099 4.934910 4.327300 2.507105 0.000000 11 H 2.325262 4.158961 4.934900 4.319710 2.521125 12 N 1.016919 2.079616 3.339121 3.809780 3.339105 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 0.667066 1.190146 -0.000025 2 6 0 -0.716606 1.211784 0.000015 3 6 0 -1.415547 0.000141 -0.000004 4 6 0 -0.716879 -1.211631 -0.000014 5 6 0 0.666822 -1.190270 0.000018 6 1 0 2.325948 -0.000244 0.000016 7 1 0 1.285726 2.079340 -0.000005 8 1 0 -1.234041 2.163769 0.000043 9 1 0 -2.500752 0.000286 0.000006 10 1 0 -1.234470 -2.163531 -0.000017 11 1 0 1.285259 -2.079621 0.000013 12 7 0 1.309028 -0.000145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831557 5.6655842 2.8618831 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21401 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76373 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712270 0.544360 -0.034409 -0.035856 -0.053546 -0.027775 2 C 0.544360 4.781385 0.514053 -0.018871 -0.035855 0.003910 3 C -0.034409 0.514053 4.757837 0.514071 -0.034410 -0.000052 4 C -0.035856 -0.018871 0.514071 4.781386 0.544338 0.003910 5 C -0.053546 -0.035855 -0.034410 0.544338 4.712269 -0.027776 6 H -0.027775 0.003910 -0.000052 0.003910 -0.027776 0.358385 7 H 0.382043 -0.024922 0.003233 0.000146 0.003085 -0.004808 8 H -0.034469 0.384673 -0.026767 0.003882 0.000292 -0.000105 9 H 0.004484 -0.034063 0.381155 -0.034062 0.004484 0.000013 10 H 0.000292 0.003882 -0.026766 0.384673 -0.034469 -0.000105 11 H 0.003085 0.000146 0.003233 -0.024924 0.382042 -0.004808 12 N 0.360875 -0.013241 -0.042671 -0.013240 0.360890 0.357162 7 8 9 10 11 12 1 C 0.382043 -0.034469 0.004484 0.000292 0.003085 0.360875 2 C -0.024922 0.384673 -0.034063 0.003882 0.000146 -0.013241 3 C 0.003233 -0.026767 0.381155 -0.026766 0.003233 -0.042671 4 C 0.000146 0.003882 -0.034062 0.384673 -0.024924 -0.013240 5 C 0.003085 0.000292 0.004484 -0.034469 0.382042 0.360890 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357162 7 H 0.473718 -0.003081 -0.000107 0.000009 -0.000135 -0.040610 8 H -0.003081 0.487336 -0.004563 -0.000109 0.000009 0.003386 9 H -0.000107 -0.004563 0.496697 -0.004562 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004562 0.487336 -0.003081 0.003386 11 H -0.000135 0.000009 -0.000107 -0.003081 0.473717 -0.040609 12 N -0.040610 0.003386 -0.000012 0.003386 -0.040609 6.537151 Mulliken atomic charges: 1 1 C 0.178647 2 C -0.105456 3 C -0.008508 4 C -0.105453 5 C 0.178657 6 H 0.342049 7 H 0.211428 8 H 0.189515 9 H 0.190643 10 H 0.189515 11 H 0.211430 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390075 2 C 0.084059 3 C 0.182136 4 C 0.084062 5 C 0.390087 12 N -0.130419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1656 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8727 Y= -0.0003 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= -0.0005 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= -0.0005 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2129 YYY= -0.0016 ZZZ= 0.0000 XYY= 2.8394 XXY= -0.0003 XXZ= 0.0003 XZZ= 1.7584 YZZ= -0.0003 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6006 YYYY= -204.3916 ZZZZ= -34.0055 XXXY= -0.0029 XXXZ= 0.0003 YYYX= -0.0013 YYYZ= 0.0006 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -64.6982 XXZZ= -51.4852 YYZZ= -53.7605 XXYZ= 0.0002 YYXZ= -0.0001 ZZXY= -0.0004 N-N= 2.159891889500D+02 E-N=-9.985015953394D+02 KE= 2.461911250082D+02 1|1|UNPC-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|ALF10|26-Feb-2013| 0||# opt freq b3lyp/6-31g(d,p) geom=connectivity||Title Card Required| |1,1|C,1.4488158974,0.1955202835,0.0004617649|C,2.1593240153,1.3830353 895,-0.000035511|C,1.4594134836,2.5941184208,-0.0010537427|C,0.0606536 338,2.5948606259,-0.0015070776|C,-0.6126295372,1.3858231288,-0.0009132 281|H,-0.4114855701,-0.6460235427,0.0004528975|H,1.9096055918,-0.78482 62413,0.0012565048|H,3.2424867008,1.3552156933,0.000352975|H,2.0020880 2,3.533891007,-0.001474803|H,-0.5049722805,3.5190256966,-0.002282427|H ,-1.692043759,1.2948553746,-0.0012013473|N,0.0970100441,0.234633604,0. 0000329947||Version=EM64W-G09RevC.01|State=1-A|HF=-248.668074|RMSD=9.3 40e-009|RMSF=3.904e-005|Dipole=-0.3684438,-0.6380476,0.0003115|Quadrup ole=3.4546408,4.8528669,-8.3075078,1.2113229,0.0029809,-0.0081097|PG=C 01 [X(C5H6N1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 11:38:12 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=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=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Pyridinium\Pyri_ALF_I.chk ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4488158974,0.1955202835,0.0004617649 C,0,2.1593240153,1.3830353895,-0.000035511 C,0,1.4594134836,2.5941184208,-0.0010537427 C,0,0.0606536338,2.5948606259,-0.0015070776 C,0,-0.6126295372,1.3858231288,-0.0009132281 H,0,-0.4114855701,-0.6460235427,0.0004528975 H,0,1.9096055918,-0.7848262413,0.0012565048 H,0,3.2424867008,1.3552156933,0.000352975 H,0,2.00208802,3.533891007,-0.001474803 H,0,-0.5049722805,3.5190256966,-0.002282427 H,0,-1.692043759,1.2948553746,-0.0012013473 N,0,0.0970100441,0.234633604,0.0000329947 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) 1.3988 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3988 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0852 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3839 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) 1.3523 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0169 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 123.9325 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.2354 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 116.8322 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.0828 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.4215 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.4958 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0549 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.9711 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.974 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.0819 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.4987 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.4194 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 123.9296 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.2363 calculate D2E/DX2 analytically ! ! A15 A(11,5,12) 116.8341 calculate D2E/DX2 analytically ! ! A16 A(1,12,5) 123.3087 calculate D2E/DX2 analytically ! ! A17 A(1,12,6) 118.345 calculate D2E/DX2 analytically ! ! A18 A(5,12,6) 118.3463 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.9995 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 0.0016 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -0.0039 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 179.9971 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,5) 0.0023 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,6) -179.9971 calculate D2E/DX2 analytically ! ! D7 D(7,1,12,5) 179.9981 calculate D2E/DX2 analytically ! ! D8 D(7,1,12,6) -0.0012 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0023 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.9988 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9988 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.9993 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -179.9979 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.0003 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,12) -0.0027 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,11) 0.0017 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,12) 179.999 calculate D2E/DX2 analytically ! ! D21 D(4,5,12,1) 0.0011 calculate D2E/DX2 analytically ! ! D22 D(4,5,12,6) -179.9995 calculate D2E/DX2 analytically ! ! D23 D(11,5,12,1) 179.9986 calculate D2E/DX2 analytically ! ! D24 D(11,5,12,6) -0.0021 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 1.448816 0.195520 0.000462 2 6 0 2.159324 1.383035 -0.000036 3 6 0 1.459413 2.594118 -0.001054 4 6 0 0.060654 2.594861 -0.001507 5 6 0 -0.612630 1.385823 -0.000913 6 1 0 -0.411486 -0.646024 0.000453 7 1 0 1.909606 -0.784826 0.001257 8 1 0 3.242487 1.355216 0.000353 9 1 0 2.002088 3.533891 -0.001475 10 1 0 -0.504972 3.519026 -0.002282 11 1 0 -1.692044 1.294855 -0.001201 12 7 0 0.097010 0.234634 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398622 1.398784 0.000000 4 C 2.771973 2.423415 1.398760 0.000000 5 C 2.380416 2.771955 2.398612 1.383865 0.000000 6 H 2.041793 3.275079 3.741495 3.275095 2.041779 7 H 1.083239 2.182197 3.408804 3.852391 3.327671 8 H 2.135919 1.083520 2.171228 3.414789 3.855238 9 H 3.383908 2.156596 1.085204 2.156605 3.383924 10 H 3.855254 3.414811 2.171236 1.083519 2.135918 11 H 3.327693 3.852377 3.408778 2.182192 1.083241 12 N 1.352372 2.360501 2.724576 2.360508 1.352341 6 7 8 9 10 6 H 0.000000 7 H 2.325238 0.000000 8 H 4.166110 2.521181 0.000000 9 H 4.826699 4.319708 2.507034 0.000000 10 H 4.166099 4.934910 4.327300 2.507105 0.000000 11 H 2.325262 4.158961 4.934900 4.319710 2.521125 12 N 1.016919 2.079616 3.339121 3.809780 3.339105 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 0.667066 1.190146 -0.000025 2 6 0 -0.716606 1.211784 0.000015 3 6 0 -1.415547 0.000141 -0.000004 4 6 0 -0.716879 -1.211631 -0.000014 5 6 0 0.666822 -1.190270 0.000018 6 1 0 2.325948 -0.000244 0.000016 7 1 0 1.285726 2.079340 -0.000005 8 1 0 -1.234041 2.163769 0.000043 9 1 0 -2.500752 0.000286 0.000006 10 1 0 -1.234470 -2.163531 -0.000017 11 1 0 1.285259 -2.079621 0.000013 12 7 0 1.309028 -0.000145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831557 5.6655842 2.8618831 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 215.9891889500 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: \\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Pyridinium\Pyri_ALF_I.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=27462199. SCF Done: E(RB3LYP) = -248.668073956 A.U. after 1 cycles Convg = 0.8615D-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=27181043. 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= 8.91D-02 6.56D-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 2.03D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.18D-14 3.28D-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 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21401 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76373 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712269 0.544360 -0.034409 -0.035856 -0.053546 -0.027775 2 C 0.544360 4.781383 0.514053 -0.018871 -0.035855 0.003910 3 C -0.034409 0.514053 4.757837 0.514071 -0.034410 -0.000052 4 C -0.035856 -0.018871 0.514071 4.781386 0.544338 0.003910 5 C -0.053546 -0.035855 -0.034410 0.544338 4.712270 -0.027776 6 H -0.027775 0.003910 -0.000052 0.003910 -0.027776 0.358385 7 H 0.382043 -0.024922 0.003233 0.000146 0.003085 -0.004808 8 H -0.034469 0.384673 -0.026767 0.003882 0.000292 -0.000105 9 H 0.004484 -0.034063 0.381155 -0.034062 0.004484 0.000013 10 H 0.000292 0.003882 -0.026766 0.384673 -0.034469 -0.000105 11 H 0.003085 0.000146 0.003233 -0.024924 0.382042 -0.004808 12 N 0.360874 -0.013241 -0.042671 -0.013240 0.360890 0.357162 7 8 9 10 11 12 1 C 0.382043 -0.034469 0.004484 0.000292 0.003085 0.360874 2 C -0.024922 0.384673 -0.034063 0.003882 0.000146 -0.013241 3 C 0.003233 -0.026767 0.381155 -0.026766 0.003233 -0.042671 4 C 0.000146 0.003882 -0.034062 0.384673 -0.024924 -0.013240 5 C 0.003085 0.000292 0.004484 -0.034469 0.382042 0.360890 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357162 7 H 0.473718 -0.003081 -0.000107 0.000009 -0.000135 -0.040610 8 H -0.003081 0.487336 -0.004563 -0.000109 0.000009 0.003386 9 H -0.000107 -0.004563 0.496697 -0.004562 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004562 0.487336 -0.003081 0.003386 11 H -0.000135 0.000009 -0.000107 -0.003081 0.473717 -0.040609 12 N -0.040610 0.003386 -0.000012 0.003386 -0.040609 6.537151 Mulliken atomic charges: 1 1 C 0.178648 2 C -0.105455 3 C -0.008508 4 C -0.105453 5 C 0.178656 6 H 0.342049 7 H 0.211428 8 H 0.189515 9 H 0.190643 10 H 0.189515 11 H 0.211430 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390076 2 C 0.084060 3 C 0.182136 4 C 0.084061 5 C 0.390086 12 N -0.130419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.165058 2 C -0.103747 3 C 0.203297 4 C -0.103767 5 C 0.165081 6 H 0.299561 7 H 0.123613 8 H 0.112745 9 H 0.103556 10 H 0.112746 11 H 0.123613 12 N -0.201755 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288671 2 C 0.008998 3 C 0.306852 4 C 0.008980 5 C 0.288693 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 0.097806 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1656 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= -0.0005 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= -0.0005 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2129 YYY= -0.0016 ZZZ= 0.0000 XYY= 2.8394 XXY= -0.0003 XXZ= 0.0003 XZZ= 1.7584 YZZ= -0.0003 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6006 YYYY= -204.3916 ZZZZ= -34.0055 XXXY= -0.0029 XXXZ= 0.0003 YYYX= -0.0013 YYYZ= 0.0006 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -64.6982 XXZZ= -51.4852 YYZZ= -53.7605 XXYZ= 0.0002 YYXZ= -0.0001 ZZXY= -0.0004 N-N= 2.159891889500D+02 E-N=-9.985015936544D+02 KE= 2.461911245038D+02 Exact polarizability: 62.430 0.000 64.529 0.000 0.000 20.226 Approx polarizability: 107.316 0.000 108.853 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 --- -7.1994 -0.0007 0.0003 0.0006 17.3377 18.5318 Low frequencies --- 392.4552 404.0618 620.4715 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 -- 392.4550 404.0618 620.4715 Red. masses -- 2.9474 2.7453 6.2544 Frc consts -- 0.2675 0.2641 1.4187 IR Inten -- 0.9649 0.0000 0.0144 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 -- 645.2552 676.9174 747.7758 Red. masses -- 6.2039 1.7605 1.5796 Frc consts -- 1.5219 0.4753 0.5204 IR Inten -- 0.2820 89.0904 82.2701 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 0.26 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 -0.06 7 8 9 A A A Frequencies -- 855.0815 882.3268 991.9238 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5277 0.5780 0.7405 IR Inten -- 11.4055 0.0000 1.5936 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 -- 1005.3168 1022.5090 1047.8940 Red. masses -- 1.3867 6.1927 4.2485 Frc consts -- 0.8257 3.8147 2.7487 IR Inten -- 0.0000 3.6243 0.4352 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 0.01 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 -0.01 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 -0.10 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 0.10 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 -- 1052.1841 1082.4695 1087.2367 Red. masses -- 1.3591 1.9461 1.7361 Frc consts -- 0.8865 1.3435 1.2091 IR Inten -- 0.3981 2.7481 4.2366 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 -0.12 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 0.12 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 -0.31 -0.04 0.00 9 1 0.00 0.00 -0.75 0.05 0.00 0.00 0.00 -0.57 0.00 10 1 0.00 0.00 0.44 -0.45 0.37 0.00 0.31 -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 -- 1199.6117 1228.8852 1299.9132 Red. masses -- 1.0923 1.1871 1.3896 Frc consts -- 0.9261 1.0563 1.3834 IR Inten -- 2.7145 1.7901 3.1493 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 -0.04 -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 0.04 -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 -- 1374.1928 1415.9761 1523.8679 Red. masses -- 2.6542 1.4786 1.9719 Frc consts -- 2.9531 1.7466 2.6979 IR Inten -- 10.6781 3.0939 21.1832 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 0.50 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 -0.39 -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 0.39 -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 -- 1580.2644 1656.6745 1676.8288 Red. masses -- 2.0692 3.4741 4.7964 Frc consts -- 3.0445 5.6178 7.9459 IR Inten -- 48.0029 31.7782 33.7083 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 -0.32 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 -0.32 -0.35 0.00 12 7 0.00 0.06 0.00 0.00 -0.26 0.00 -0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3224.5840 3241.0751 3242.5822 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6896 6.7573 6.7830 IR Inten -- 0.2809 0.7475 10.9667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 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 -0.04 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 0.04 0.00 5 6 0.00 0.00 0.00 -0.02 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 -0.19 -0.27 0.00 -0.21 -0.30 0.00 8 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.26 0.49 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 -0.26 -0.49 0.00 11 1 -0.03 0.05 0.00 0.19 -0.27 0.00 -0.21 0.30 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 -- 3252.8330 3254.2331 3568.7539 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8470 6.8677 8.1087 IR Inten -- 20.5052 0.2746 158.4261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.03 -0.04 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 -0.04 0.00 -0.03 0.04 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 0.51 0.00 0.35 0.49 0.00 0.01 0.01 0.00 8 1 -0.16 0.29 0.00 -0.17 0.32 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 10 1 0.16 0.29 0.00 -0.17 -0.31 0.00 0.00 0.00 0.00 11 1 -0.36 0.51 0.00 0.34 -0.49 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 -- 312.06858 318.54459 630.61317 X 1.00000 -0.00002 0.00000 Y 0.00002 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): 5.78316 5.66558 2.86188 Zero-point vibrational energy 270680.0 (Joules/Mol) 64.69406 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.65 581.35 892.72 928.38 973.93 (Kelvin) 1075.88 1230.27 1269.47 1427.16 1446.42 1471.16 1507.68 1513.86 1557.43 1564.29 1725.97 1768.09 1870.28 1977.15 2037.27 2192.50 2273.65 2383.58 2412.58 4639.45 4663.18 4665.35 4680.10 4682.11 5134.63 Zero-point correction= 0.103097 (Hartree/Particle) Thermal correction to Energy= 0.107468 Thermal correction to Enthalpy= 0.108412 Thermal correction to Gibbs Free Energy= 0.075597 Sum of electronic and zero-point Energies= -248.564977 Sum of electronic and thermal Energies= -248.560606 Sum of electronic and thermal Enthalpies= -248.559661 Sum of electronic and thermal Free Energies= -248.592477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.437 16.851 69.066 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.660 10.890 4.370 Vibration 1 0.760 1.486 0.991 Vibration 2 0.769 1.461 0.948 Vibration 3 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.169028D-34 -34.772040 -80.065581 Total V=0 0.445635D+13 12.648980 29.125352 Vib (Bot) 0.669922D-47 -47.173976 -108.622093 Vib (Bot) 1 0.456651D+00 -0.340415 -0.783835 Vib (Bot) 2 0.439796D+00 -0.356748 -0.821443 Vib (Bot) 3 0.235576D+00 -0.627869 -1.445723 Vib (V=0) 0.176622D+01 0.247044 0.568840 Vib (V=0) 1 0.117715D+01 0.070831 0.163095 Vib (V=0) 2 0.116590D+01 0.066661 0.153492 Vib (V=0) 3 0.105272D+01 0.022312 0.051374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896268D+05 4.952438 11.403410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040272 0.000051673 0.000007482 2 6 -0.000045799 -0.000027343 -0.000003835 3 6 -0.000002695 -0.000027162 0.000001675 4 6 -0.000018371 -0.000067057 0.000002424 5 6 0.000019268 0.000087747 -0.000004870 6 1 0.000020016 0.000036681 -0.000000715 7 1 -0.000016216 -0.000009535 -0.000001610 8 1 0.000015210 0.000052462 -0.000000789 9 1 0.000011596 0.000024690 -0.000000363 10 1 0.000040812 0.000041720 -0.000000299 11 1 0.000000539 -0.000022242 0.000001331 12 7 -0.000064633 -0.000141636 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141636 RMS 0.000039038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064356 RMS 0.000022991 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 --- 0.01522 0.01632 0.01714 0.02350 0.02429 Eigenvalues --- 0.02569 0.02872 0.03025 0.03099 0.11051 Eigenvalues --- 0.11571 0.12309 0.12543 0.13065 0.13478 Eigenvalues --- 0.19374 0.20489 0.21609 0.30550 0.36589 Eigenvalues --- 0.36933 0.37020 0.37124 0.37126 0.42519 Eigenvalues --- 0.43420 0.45267 0.48685 0.49793 0.54028 Angle between quadratic step and forces= 29.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018578 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00000 0.00000 -0.00003 -0.00003 2.61505 R2 2.04703 0.00000 0.00000 0.00001 0.00001 2.04703 R3 2.55561 0.00004 0.00000 0.00009 0.00009 2.55570 R4 2.64332 -0.00005 0.00000 -0.00009 -0.00009 2.64323 R5 2.04756 0.00001 0.00000 0.00004 0.00004 2.04759 R6 2.64327 -0.00003 0.00000 -0.00004 -0.00004 2.64323 R7 2.05074 0.00003 0.00000 0.00007 0.00007 2.05081 R8 2.61513 -0.00001 0.00000 -0.00007 -0.00007 2.61505 R9 2.04755 0.00001 0.00000 0.00004 0.00004 2.04759 R10 2.04703 0.00000 0.00000 0.00001 0.00001 2.04704 R11 2.55555 0.00005 0.00000 0.00015 0.00015 2.55570 R12 1.92170 -0.00004 0.00000 -0.00010 -0.00010 1.92160 A1 2.16303 0.00001 0.00000 0.00013 0.00013 2.16316 A2 2.08105 0.00001 0.00000 0.00004 0.00004 2.08109 A3 2.03911 -0.00002 0.00000 -0.00018 -0.00018 2.03893 A4 2.07839 0.00001 0.00000 0.00001 0.00001 2.07839 A5 2.08430 0.00005 0.00000 0.00041 0.00041 2.08471 A6 2.12050 -0.00006 0.00000 -0.00042 -0.00042 2.12008 A7 2.09535 0.00001 0.00000 0.00003 0.00003 2.09538 A8 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A9 2.09394 -0.00001 0.00000 -0.00004 -0.00004 2.09390 A10 2.07837 0.00001 0.00000 0.00002 0.00002 2.07839 A11 2.12055 -0.00006 0.00000 -0.00047 -0.00047 2.12008 A12 2.08426 0.00005 0.00000 0.00045 0.00045 2.08471 A13 2.16298 0.00002 0.00000 0.00018 0.00018 2.16316 A14 2.08107 0.00001 0.00000 0.00003 0.00003 2.08109 A15 2.03914 -0.00003 0.00000 -0.00021 -0.00021 2.03893 A16 2.15214 -0.00005 0.00000 -0.00012 -0.00012 2.15202 A17 2.06551 0.00002 0.00000 0.00007 0.00007 2.06558 A18 2.06553 0.00002 0.00000 0.00005 0.00005 2.06558 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D4 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D5 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D6 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D7 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D10 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -3.14156 0.00000 0.00000 -0.00004 -0.00004 -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 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D24 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-7.441419D-08 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) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3839 -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) 1.3523 -DE/DX = 0.0001 ! ! R12 R(6,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.9325 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2354 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.8322 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0828 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4215 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4958 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.0549 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9711 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.974 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0819 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.4987 -DE/DX = -0.0001 ! ! A12 A(5,4,10) 119.4194 -DE/DX = 0.0001 ! ! A13 A(4,5,11) 123.9296 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2363 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8341 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.3087 -DE/DX = 0.0 ! ! A17 A(1,12,6) 118.345 -DE/DX = 0.0 ! ! A18 A(5,12,6) 118.3463 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9995 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0016 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0039 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 179.9971 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0023 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) -179.9971 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) 179.9981 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) -0.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0023 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0012 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9988 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0007 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -179.9979 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0003 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) -180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -0.0027 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0017 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) 179.999 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0011 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) -179.9995 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 179.9986 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) -0.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|ALF10|26-Feb-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) F req||Title Card Required||1,1|C,1.4488158974,0.1955202835,0.0004617649 |C,2.1593240153,1.3830353895,-0.000035511|C,1.4594134836,2.5941184208, -0.0010537427|C,0.0606536338,2.5948606259,-0.0015070776|C,-0.612629537 2,1.3858231288,-0.0009132281|H,-0.4114855701,-0.6460235427,0.000452897 5|H,1.9096055918,-0.7848262413,0.0012565048|H,3.2424867008,1.355215693 3,0.000352975|H,2.00208802,3.533891007,-0.001474803|H,-0.5049722805,3. 5190256966,-0.002282427|H,-1.692043759,1.2948553746,-0.0012013473|N,0. 0970100441,0.234633604,0.0000329947||Version=EM64W-G09RevC.01|State=1- A|HF=-248.668074|RMSD=8.615e-009|RMSF=3.904e-005|ZeroPoint=0.1030965|T 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123,0.00000029,0.00000640,0.00835616,-0.00000456,0.00001178,0.00108488 ,0.00015571,-0.00044812,0.12727123||-0.00004027,-0.00005167,-0.0000074 8,0.00004580,0.00002734,0.00000384,0.00000270,0.00002716,-0.00000168,0 .00001837,0.00006706,-0.00000242,-0.00001927,-0.00008775,0.00000487,-0 .00002002,-0.00003668,0.00000072,0.00001622,0.00000953,0.00000161,-0.0 0001521,-0.00005246,0.00000079,-0.00001160,-0.00002469,0.00000036,-0.0 0004081,-0.00004172,0.00000030,-0.00000054,0.00002224,-0.00000133,0.00 006463,0.00014164,0.00000043|||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 11:41:28 2013.