Entering Link 1 = C:\G09W\l1.exe PID= 5892. 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 05-Dec-2012 ****************************************** %chk=H:\New folder\part 2\NCH3CH2CN_opt.chk ----------------------------------------- # opt rb3lyp/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=-5,116=1/1,2,3; 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=-5,116=1/1,2,3; 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; ---------------------------- N(CH3)3(CH2CN)+ optimisation ---------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -2.30236 0.40172 1.2574 H -2.65741 1.4111 1.25643 H -2.66063 -0.10154 2.13105 H -1.23236 0.40002 1.25838 C -4.3557 -0.32421 0. H -4.71235 0.6846 0.00038 H -4.71237 -0.82829 -0.87384 H -4.71237 -0.82894 0.87346 C -2.30238 -1.77616 0. H -2.65926 -2.28064 -0.87352 H -1.23238 -1.77618 -0.00025 H -2.65885 -2.28049 0.87378 C -2.30236 0.40172 -1.2574 H -1.23236 0.40188 -1.25731 H -2.65887 -0.10279 -2.13106 N -2.8157 -0.32423 0. C -2.8159 1.85357 -1.25755 N -3.19826 2.93454 -1.25765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,16) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,17,18,2,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,17,18,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,16,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,16,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,16,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,16,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,16,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,16,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 59.9856 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0144 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -60.0144 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 179.9856 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9856 estimate D2E/DX2 ! ! D25 D(12,9,16,1) 59.9856 estimate D2E/DX2 ! ! D26 D(12,9,16,5) -60.0144 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9856 estimate D2E/DX2 ! ! D28 D(14,13,16,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,16,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,16,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 59.9888 estimate D2E/DX2 ! ! D34 D(17,13,16,1) -60.0112 estimate D2E/DX2 ! ! D35 D(17,13,16,5) 59.9888 estimate D2E/DX2 ! ! D36 D(17,13,16,9) 179.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302357 0.401724 1.257405 2 1 0 -2.657414 1.411097 1.256427 3 1 0 -2.660626 -0.101544 2.131055 4 1 0 -1.232359 0.400018 1.258384 5 6 0 -4.355700 -0.324213 0.000000 6 1 0 -4.712354 0.684597 0.000377 7 1 0 -4.712372 -0.828285 -0.873840 8 1 0 -4.712373 -0.828938 0.873463 9 6 0 -2.302384 -1.776164 0.000000 10 1 0 -2.659265 -2.280636 -0.873524 11 1 0 -1.232384 -1.776177 -0.000254 12 1 0 -2.658849 -2.280490 0.873778 13 6 0 -2.302357 0.401724 -1.257405 14 1 0 -1.232357 0.401882 -1.257306 15 1 0 -2.658869 -0.102789 -2.131056 16 7 0 -2.815700 -0.324232 0.000000 17 6 0 -2.815905 1.853574 -1.257548 18 7 0 -3.198264 2.934543 -1.257654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.733878 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711567 3.710418 4.262112 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514809 3.444313 2.733877 2.732078 2.514810 10 H 3.444314 4.262111 3.711595 3.710390 2.732861 11 H 2.733094 3.710617 3.063780 2.513959 3.444314 12 H 2.732860 3.711366 2.515661 3.060705 2.733095 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 14 H 2.732887 3.060745 3.711385 2.515690 3.444314 15 H 3.444314 3.710377 4.262111 3.711610 2.733068 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 C 2.948998 2.557533 3.915256 3.309132 2.948755 18 N 3.680128 2.988982 4.581509 4.076646 3.679788 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733151 2.732805 0.000000 10 H 3.710995 2.514870 3.061804 1.070000 0.000000 11 H 4.262112 3.711060 3.710925 1.070000 1.747303 12 H 3.710990 3.062682 2.514749 1.070000 1.747303 13 C 2.733151 2.732804 3.444314 2.514809 2.733094 14 H 3.711074 3.710911 4.262112 2.733068 3.062557 15 H 3.062642 2.514719 3.710970 2.732886 2.514837 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 C 2.558398 3.306992 3.915823 3.875582 4.154962 18 N 2.989543 4.074152 4.582354 4.957324 5.257011 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 2.514780 3.710999 1.070000 0.000000 15 H 3.061928 3.710985 1.070000 1.747303 0.000000 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 C 4.154927 4.653784 1.540000 2.148263 2.148263 18 N 5.257054 5.659553 2.686600 3.206113 3.206113 16 17 18 16 N 0.000000 17 C 2.514810 0.000000 18 N 3.513924 1.146600 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.552729 -0.888616 1.257544 2 1 0 -0.401560 -1.372590 1.258718 3 1 0 1.327120 -1.627004 1.256563 4 1 0 0.643763 -0.277456 2.131097 5 6 0 0.552388 -0.888964 -1.257266 6 1 0 -0.400986 -1.374739 -1.256881 7 1 0 0.640879 -0.277707 -2.131013 8 1 0 1.328173 -1.625888 -1.257457 9 6 0 2.052984 0.689793 -0.000282 10 1 0 2.141946 1.300799 -0.874157 11 1 0 2.141982 1.301433 0.873146 12 1 0 2.828544 -0.047368 -0.000030 13 6 0 -0.435602 1.052019 0.000004 14 1 0 -0.346620 1.663339 0.873657 15 1 0 -0.346620 1.663345 -0.873646 16 7 0 0.680625 -0.008942 0.000000 17 6 0 -1.807961 0.353285 0.000001 18 7 0 -2.829745 -0.166954 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4074742 1.7077743 1.6987977 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9408204176 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.384954190 A.U. after 14 cycles Convg = 0.4287D-08 -V/T = 2.0096 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.66948 -14.50897 -10.47430 -10.42569 -10.41951 Alpha occ. eigenvalues -- -10.41950 -10.40142 -1.19926 -1.07860 -0.96299 Alpha occ. eigenvalues -- -0.93809 -0.93546 -0.83773 -0.73273 -0.72162 Alpha occ. eigenvalues -- -0.71626 -0.66458 -0.65270 -0.61994 -0.60978 Alpha occ. eigenvalues -- -0.59959 -0.59703 -0.59296 -0.59260 -0.52113 Alpha occ. eigenvalues -- -0.50947 -0.50311 Alpha virt. eigenvalues -- -0.17585 -0.12991 -0.11994 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07935 -0.06023 -0.04123 -0.03668 -0.03494 Alpha virt. eigenvalues -- -0.03001 -0.01723 -0.01642 0.00516 0.00651 Alpha virt. eigenvalues -- 0.02824 0.02887 0.03747 0.17564 0.27219 Alpha virt. eigenvalues -- 0.27273 0.28129 0.29184 0.34404 0.35072 Alpha virt. eigenvalues -- 0.39294 0.42548 0.44923 0.46902 0.48216 Alpha virt. eigenvalues -- 0.52675 0.53100 0.55535 0.57968 0.59377 Alpha virt. eigenvalues -- 0.61776 0.62271 0.63717 0.64649 0.67512 Alpha virt. eigenvalues -- 0.68574 0.68953 0.69526 0.72860 0.73990 Alpha virt. eigenvalues -- 0.74375 0.75911 0.78541 0.79268 0.79878 Alpha virt. eigenvalues -- 0.81816 0.82513 1.00067 1.03726 1.09549 Alpha virt. eigenvalues -- 1.23147 1.23541 1.25001 1.25495 1.27710 Alpha virt. eigenvalues -- 1.30233 1.34780 1.37182 1.44353 1.51429 Alpha virt. eigenvalues -- 1.53927 1.57777 1.58155 1.59212 1.62323 Alpha virt. eigenvalues -- 1.63578 1.63958 1.65458 1.67153 1.74985 Alpha virt. eigenvalues -- 1.78522 1.82962 1.83203 1.84063 1.84452 Alpha virt. eigenvalues -- 1.87861 1.88659 1.89188 1.90868 1.92942 Alpha virt. eigenvalues -- 1.93268 1.94855 1.95366 1.97313 2.08002 Alpha virt. eigenvalues -- 2.11888 2.13467 2.18143 2.21217 2.22023 Alpha virt. eigenvalues -- 2.31434 2.38267 2.40891 2.44243 2.44885 Alpha virt. eigenvalues -- 2.46267 2.49646 2.50800 2.52534 2.54151 Alpha virt. eigenvalues -- 2.61877 2.69390 2.69762 2.70644 2.71959 Alpha virt. eigenvalues -- 2.71985 2.75509 2.75568 2.79876 2.96153 Alpha virt. eigenvalues -- 3.03264 3.07847 3.08298 3.18222 3.23851 Alpha virt. eigenvalues -- 3.24383 3.25353 3.25566 3.26960 3.33120 Alpha virt. eigenvalues -- 3.34691 3.87139 3.95780 4.05021 4.29246 Alpha virt. eigenvalues -- 4.32331 4.33053 4.51492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935177 0.389954 0.391924 0.390960 -0.040156 -0.002411 2 H 0.389954 0.465922 -0.021429 -0.022934 -0.002418 0.002277 3 H 0.391924 -0.021429 0.486659 -0.023833 -0.002636 -0.000295 4 H 0.390960 -0.022934 -0.023833 0.494116 0.003294 0.000029 5 C -0.040156 -0.002418 -0.002636 0.003294 4.935139 0.389969 6 H -0.002411 0.002277 -0.000295 0.000029 0.389969 0.465930 7 H 0.003293 0.000028 0.000025 -0.000166 0.390966 -0.022933 8 H -0.002642 -0.000291 0.002693 0.000024 0.391917 -0.021434 9 C -0.039556 0.003146 -0.002273 -0.002242 -0.039556 0.003146 10 H 0.003344 -0.000153 0.000024 0.000002 -0.002383 0.000015 11 H -0.002392 0.000015 -0.000349 0.002690 0.003344 -0.000153 12 H -0.002480 -0.000007 0.002443 -0.000324 -0.002489 -0.000008 13 C -0.040639 -0.005309 0.003485 -0.001173 -0.040624 -0.005303 14 H -0.002403 -0.000271 -0.000042 0.002712 0.003238 0.000106 15 H 0.003237 0.000107 -0.000130 0.000009 -0.002411 -0.000268 16 N 0.231617 -0.026575 -0.025926 -0.027924 0.231596 -0.026573 17 C -0.006572 0.010015 0.000190 -0.000944 -0.006556 0.009991 18 N -0.001788 0.002389 0.000029 -0.000011 -0.001785 0.002384 7 8 9 10 11 12 1 C 0.003293 -0.002642 -0.039556 0.003344 -0.002392 -0.002480 2 H 0.000028 -0.000291 0.003146 -0.000153 0.000015 -0.000007 3 H 0.000025 0.002693 -0.002273 0.000024 -0.000349 0.002443 4 H -0.000166 0.000024 -0.002242 0.000002 0.002690 -0.000324 5 C 0.390966 0.391917 -0.039556 -0.002383 0.003344 -0.002489 6 H -0.022933 -0.021434 0.003146 0.000015 -0.000153 -0.000008 7 H 0.494101 -0.023832 -0.002242 0.002685 0.000001 -0.000322 8 H -0.023832 0.486683 -0.002273 -0.000351 0.000025 0.002448 9 C -0.002242 -0.002273 4.904779 0.391813 0.391811 0.394443 10 H 0.002685 -0.000351 0.391813 0.492374 -0.024516 -0.023253 11 H 0.000001 0.000025 0.391811 -0.024516 0.492378 -0.023253 12 H -0.000322 0.002448 0.394443 -0.023253 -0.023253 0.481560 13 C -0.001167 0.003484 -0.039548 -0.002312 -0.002308 0.003086 14 H 0.000010 -0.000130 -0.001592 -0.000352 0.002724 -0.000039 15 H 0.002715 -0.000042 -0.001588 0.002723 -0.000353 -0.000039 16 N -0.027925 -0.025924 0.233548 -0.027023 -0.027021 -0.025270 17 C -0.000953 0.000191 0.003286 0.000057 0.000057 -0.000155 18 N -0.000012 0.000029 -0.000036 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.040639 -0.002403 0.003237 0.231617 -0.006572 -0.001788 2 H -0.005309 -0.000271 0.000107 -0.026575 0.010015 0.002389 3 H 0.003485 -0.000042 -0.000130 -0.025926 0.000190 0.000029 4 H -0.001173 0.002712 0.000009 -0.027924 -0.000944 -0.000011 5 C -0.040624 0.003238 -0.002411 0.231596 -0.006556 -0.001785 6 H -0.005303 0.000106 -0.000268 -0.026573 0.009991 0.002384 7 H -0.001167 0.000010 0.002715 -0.027925 -0.000953 -0.000012 8 H 0.003484 -0.000130 -0.000042 -0.025924 0.000191 0.000029 9 C -0.039548 -0.001592 -0.001588 0.233548 0.003286 -0.000036 10 H -0.002312 -0.000352 0.002723 -0.027023 0.000057 0.000001 11 H -0.002308 0.002724 -0.000353 -0.027021 0.000057 0.000001 12 H 0.003086 -0.000039 -0.000039 -0.025270 -0.000155 0.000000 13 C 5.000531 0.388713 0.388711 0.224299 0.271269 -0.065450 14 H 0.388713 0.464447 -0.022327 -0.028310 -0.027187 -0.000168 15 H 0.388711 -0.022327 0.464449 -0.028306 -0.027188 -0.000168 16 N 0.224299 -0.028310 -0.028306 6.840679 -0.035161 -0.000675 17 C 0.271269 -0.027187 -0.027188 -0.035161 4.672910 0.797206 18 N -0.065450 -0.000168 -0.000168 -0.000675 0.797206 6.658121 Mulliken atomic charges: 1 1 C -0.208468 2 H 0.205532 3 H 0.189440 4 H 0.185716 5 C -0.208447 6 H 0.205530 7 H 0.185726 8 H 0.189426 9 C -0.195066 10 H 0.187305 11 H 0.187299 12 H 0.193658 13 C -0.079744 14 H 0.220871 15 H 0.220869 16 N -0.429125 17 C 0.339544 18 N -0.390066 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372220 5 C 0.372236 9 C 0.373195 13 C 0.361995 16 N -0.429125 17 C 0.339544 18 N -0.390066 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 818.1727 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8339 Y= 1.0147 Z= -0.0001 Tot= 5.9214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6474 YY= -33.3296 ZZ= -34.2480 XY= -1.7466 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5724 YY= 2.7454 ZZ= 1.8270 XY= -1.7466 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.3946 YYY= 1.3937 ZZZ= 0.0007 XYY= 5.6378 XXY= 5.8556 XXZ= -0.0003 XZZ= 5.8947 YZZ= -1.8786 YYZ= -0.0011 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.9412 YYYY= -186.9473 ZZZZ= -178.9995 XXXY= -7.1967 XXXZ= -0.0093 YYYX= -3.8971 YYYZ= 0.0037 ZZZX= 0.0090 ZZZY= -0.0034 XXYY= -129.2571 XXZZ= -137.3957 YYZZ= -55.5573 XXYZ= 0.0017 YYXZ= 0.0003 ZZXY= -0.2912 N-N= 3.129408204176D+02 E-N=-1.324304830113D+03 KE= 3.034799909676D+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 -0.006564237 -0.008892281 -0.015325593 2 1 -0.006212043 0.012668805 -0.002543277 3 1 -0.006516782 -0.009530422 0.009203973 4 1 0.014712374 -0.001871746 -0.002734789 5 6 0.018893066 0.000114850 0.000265308 6 1 -0.001824227 0.014219154 0.000165155 7 1 -0.001791119 -0.007680401 -0.012853107 8 1 -0.000848494 -0.007549875 0.012660066 9 6 -0.005634324 0.020749484 -0.002783628 10 1 -0.006595113 -0.004557148 -0.012710623 11 1 0.014724248 0.002980413 0.000336376 12 1 -0.006562340 -0.003253694 0.012603282 13 6 -0.026110382 0.039812726 0.019636635 14 1 0.015304858 -0.000526052 0.002506602 15 1 -0.006894545 -0.008380752 -0.011090360 16 7 -0.002393388 -0.001163962 0.004582187 17 6 0.025450977 -0.067665808 -0.002472548 18 7 -0.011138530 0.030526710 0.000554341 ------------------------------------------------------------------- Cartesian Forces: Max 0.067665808 RMS 0.015275851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039791798 RMS 0.008468450 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.66027711D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04297789 RMS(Int)= 0.00055695 Iteration 2 RMS(Cart)= 0.00089971 RMS(Int)= 0.00012680 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01402 0.00000 0.03604 0.03604 2.05805 R2 2.02201 0.01418 0.00000 0.03646 0.03646 2.05846 R3 2.02201 0.01471 0.00000 0.03783 0.03783 2.05984 R4 2.91018 -0.01443 0.00000 -0.04781 -0.04781 2.86237 R5 2.02201 0.01402 0.00000 0.03604 0.03604 2.05805 R6 2.02201 0.01471 0.00000 0.03783 0.03783 2.05984 R7 2.02201 0.01418 0.00000 0.03646 0.03646 2.05846 R8 2.91018 -0.01443 0.00000 -0.04781 -0.04781 2.86237 R9 2.02201 0.01472 0.00000 0.03786 0.03786 2.05986 R10 2.02201 0.01472 0.00000 0.03786 0.03786 2.05986 R11 2.02201 0.01402 0.00000 0.03604 0.03604 2.05804 R12 2.91018 -0.01637 0.00000 -0.05423 -0.05423 2.85595 R13 2.02201 0.01531 0.00000 0.03936 0.03936 2.06136 R14 2.02201 0.01531 0.00000 0.03936 0.03936 2.06136 R15 2.91018 -0.01152 0.00000 -0.03818 -0.03818 2.87200 R16 2.91018 -0.03979 0.00000 -0.13185 -0.13185 2.77833 R17 2.16676 0.03249 0.00000 0.02344 0.02344 2.19020 A1 1.91063 0.00362 0.00000 0.02019 0.01995 1.93058 A2 1.91063 0.00329 0.00000 0.02087 0.02077 1.93140 A3 1.91063 -0.00265 0.00000 -0.01406 -0.01422 1.89641 A4 1.91063 0.00364 0.00000 0.01868 0.01834 1.92897 A5 1.91063 -0.00468 0.00000 -0.02762 -0.02790 1.88273 A6 1.91063 -0.00322 0.00000 -0.01805 -0.01826 1.89237 A7 1.91063 0.00329 0.00000 0.02085 0.02074 1.93138 A8 1.91063 0.00362 0.00000 0.02020 0.01996 1.93059 A9 1.91063 -0.00265 0.00000 -0.01407 -0.01423 1.89640 A10 1.91063 0.00364 0.00000 0.01868 0.01834 1.92897 A11 1.91063 -0.00321 0.00000 -0.01804 -0.01825 1.89239 A12 1.91063 -0.00468 0.00000 -0.02763 -0.02791 1.88273 A13 1.91063 0.00318 0.00000 0.02104 0.02097 1.93161 A14 1.91063 0.00345 0.00000 0.01805 0.01777 1.92840 A15 1.91063 -0.00270 0.00000 -0.01456 -0.01473 1.89591 A16 1.91063 0.00345 0.00000 0.01805 0.01777 1.92840 A17 1.91063 -0.00270 0.00000 -0.01456 -0.01473 1.89591 A18 1.91063 -0.00468 0.00000 -0.02802 -0.02829 1.88234 A19 1.91063 0.00296 0.00000 0.01410 0.01382 1.92445 A20 1.91063 -0.00359 0.00000 -0.01969 -0.01976 1.89087 A21 1.91063 -0.00030 0.00000 0.00230 0.00241 1.91304 A22 1.91063 -0.00359 0.00000 -0.01969 -0.01977 1.89086 A23 1.91063 -0.00030 0.00000 0.00230 0.00241 1.91304 A24 1.91063 0.00481 0.00000 0.02068 0.02079 1.93142 A25 1.91063 -0.00084 0.00000 0.00261 0.00245 1.91308 A26 1.91063 0.00033 0.00000 -0.00278 -0.00271 1.90792 A27 1.91063 0.00135 0.00000 0.01322 0.01307 1.92371 A28 1.91063 0.00033 0.00000 -0.00277 -0.00270 1.90793 A29 1.91063 0.00135 0.00000 0.01321 0.01306 1.92369 A30 1.91063 -0.00251 0.00000 -0.02349 -0.02343 1.88721 A31 3.14159 -0.00119 0.00000 -0.01782 -0.01782 3.12377 A32 3.14159 0.00068 0.00000 0.01011 0.01011 3.15171 D1 -1.04914 -0.00043 0.00000 -0.00586 -0.00589 -1.05503 D2 3.13965 -0.00051 0.00000 -0.00236 -0.00242 3.13723 D3 1.04526 0.00153 0.00000 0.02001 0.01998 1.06524 D4 1.04526 -0.00049 0.00000 -0.00666 -0.00668 1.03857 D5 -1.04914 -0.00057 0.00000 -0.00317 -0.00321 -1.05235 D6 3.13965 0.00147 0.00000 0.01921 0.01919 -3.12434 D7 3.13965 -0.00086 0.00000 -0.01175 -0.01168 3.12797 D8 1.04526 -0.00095 0.00000 -0.00826 -0.00821 1.03705 D9 -1.04914 0.00110 0.00000 0.01412 0.01420 -1.03494 D10 1.04682 0.00044 0.00000 0.00615 0.00618 1.05301 D11 3.14122 0.00052 0.00000 0.00265 0.00270 -3.13926 D12 -1.04757 -0.00153 0.00000 -0.01973 -0.01970 -1.06727 D13 3.14122 0.00087 0.00000 0.01203 0.01195 -3.13001 D14 -1.04757 0.00095 0.00000 0.00852 0.00847 -1.03910 D15 1.04682 -0.00109 0.00000 -0.01386 -0.01393 1.03289 D16 -1.04757 0.00049 0.00000 0.00694 0.00696 -1.04061 D17 1.04682 0.00058 0.00000 0.00344 0.00349 1.05031 D18 3.14122 -0.00147 0.00000 -0.01894 -0.01892 3.12230 D19 3.14134 -0.00061 0.00000 -0.00409 -0.00409 3.13725 D20 1.04695 0.00002 0.00000 -0.00389 -0.00378 1.04316 D21 -1.04745 -0.00029 0.00000 -0.00399 -0.00393 -1.05138 D22 -1.04745 -0.00002 0.00000 0.00385 0.00374 -1.04371 D23 3.14134 0.00061 0.00000 0.00405 0.00404 -3.13780 D24 1.04695 0.00029 0.00000 0.00395 0.00390 1.05084 D25 1.04695 -0.00032 0.00000 -0.00012 -0.00017 1.04677 D26 -1.04745 0.00031 0.00000 0.00008 0.00013 -1.04732 D27 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D28 1.04700 0.00007 0.00000 -0.00630 -0.00649 1.04051 D29 3.14140 0.00070 0.00000 0.01308 0.01306 -3.12873 D30 -1.04739 0.00038 0.00000 0.00339 0.00329 -1.04411 D31 3.14140 -0.00070 0.00000 -0.01314 -0.01312 3.12828 D32 -1.04739 -0.00007 0.00000 0.00624 0.00643 -1.04096 D33 1.04700 -0.00038 0.00000 -0.00345 -0.00334 1.04366 D34 -1.04739 -0.00031 0.00000 -0.00973 -0.00981 -1.05721 D35 1.04700 0.00031 0.00000 0.00966 0.00974 1.05674 D36 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14136 Item Value Threshold Converged? Maximum Force 0.039792 0.000450 NO RMS Force 0.008468 0.000300 NO Maximum Displacement 0.140451 0.001800 NO RMS Displacement 0.043204 0.001200 NO Predicted change in Energy=-8.762911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319172 0.391129 1.251817 2 1 0 -2.693027 1.414018 1.254597 3 1 0 -2.692230 -0.155893 2.116776 4 1 0 -1.229362 0.380008 1.233590 5 6 0 -4.340534 -0.323453 0.013978 6 1 0 -4.700311 0.704387 0.027455 7 1 0 -4.683742 -0.839316 -0.882813 8 1 0 -4.664559 -0.854964 0.907879 9 6 0 -2.310289 -1.727035 -0.015488 10 1 0 -2.684857 -2.219531 -0.912883 11 1 0 -1.220548 -1.701853 -0.016735 12 1 0 -2.678956 -2.229912 0.877414 13 6 0 -2.314615 0.401478 -1.237216 14 1 0 -1.224091 0.384406 -1.217988 15 1 0 -2.685424 -0.132612 -2.113086 16 7 0 -2.825945 -0.306594 0.006553 17 6 0 -2.785757 1.793731 -1.272221 18 7 0 -3.168471 2.887698 -1.279327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089072 0.000000 3 H 1.089292 1.791082 0.000000 4 H 1.090019 1.792187 1.790862 0.000000 5 C 2.475637 2.696705 2.677077 3.414924 0.000000 6 H 2.695741 2.457365 3.022869 3.688831 1.089071 7 H 3.414942 3.689035 3.664794 4.230680 1.090018 8 H 2.678037 3.025795 2.416654 3.664946 1.089291 9 C 2.468352 3.409666 2.675988 2.677355 2.468361 10 H 3.411041 4.230924 3.665718 3.671978 2.682434 11 H 2.682680 3.673300 3.017898 2.428485 3.411047 12 H 2.671980 3.663426 2.416143 3.006637 2.672256 13 C 2.489059 2.716167 3.420894 2.698726 2.489047 14 H 2.701700 3.054758 3.683477 2.451588 3.425057 15 H 3.425058 3.705862 4.229932 3.685531 2.701890 16 N 1.514701 2.129738 2.119818 2.127468 1.514701 17 C 2.925024 2.556871 3.910892 3.271096 2.924740 18 N 3.655251 2.969604 4.585168 4.045171 3.654840 6 7 8 9 10 6 H 0.000000 7 H 1.792172 0.000000 8 H 1.791089 1.790862 0.000000 9 C 3.409672 2.678353 2.675015 0.000000 10 H 3.673634 2.429287 3.016030 1.090033 0.000000 11 H 4.230922 3.672570 3.665153 1.090033 1.793118 12 H 3.663116 3.008541 2.415374 1.089070 1.790337 13 C 2.717110 2.697764 3.420864 2.454223 2.666826 14 H 3.706429 3.684972 4.229913 2.661582 3.001236 15 H 3.056510 2.450771 3.683069 2.661359 2.407430 16 N 2.129734 2.127481 2.119811 1.511304 2.127111 17 C 2.557605 3.269086 3.911306 3.768454 4.030580 18 N 2.970027 4.042759 4.585812 4.861022 5.143146 11 12 13 14 15 11 H 0.000000 12 H 1.790336 0.000000 13 C 2.666563 3.395382 0.000000 14 H 2.407385 3.652671 1.090827 0.000000 15 H 3.000512 3.652643 1.090826 1.789973 0.000000 16 N 2.127109 2.116402 1.519798 2.131412 2.131405 17 C 4.030538 4.563117 1.470227 2.104266 2.104262 18 N 5.143202 5.575042 2.629093 3.170307 3.170294 16 17 18 16 N 0.000000 17 C 2.459318 0.000000 18 N 3.460392 1.159001 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.573410 -0.883563 1.237928 2 1 0 -0.382568 -1.405207 1.229537 3 1 0 1.398377 -1.594256 1.207854 4 1 0 0.653681 -0.241827 2.115352 5 6 0 0.572989 -0.883835 -1.237709 6 1 0 -0.382113 -1.407054 -1.227827 7 1 0 0.650863 -0.242071 -2.115327 8 1 0 1.399180 -1.593151 -1.208799 9 6 0 1.982316 0.720976 -0.000297 10 1 0 2.036451 1.338257 -0.897072 11 1 0 2.036505 1.338878 0.896046 12 1 0 2.778871 -0.021705 -0.000064 13 6 0 -0.454145 1.015709 0.000064 14 1 0 -0.353084 1.631043 0.895080 15 1 0 -0.353097 1.631130 -0.894893 16 7 0 0.662479 -0.015279 -0.000001 17 6 0 -1.768512 0.356917 0.000036 18 7 0 -2.793824 -0.183472 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4895139 1.7664329 1.7508679 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3881934753 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393493042 A.U. after 13 cycles Convg = 0.2636D-08 -V/T = 2.0098 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 -0.000740421 -0.000754612 -0.001959068 2 1 0.000406229 0.000389069 0.000929584 3 1 0.000486261 0.000527576 0.000697464 4 1 0.000217703 0.000440373 0.000989871 5 6 0.002201082 0.000291743 -0.000156496 6 1 -0.001078179 -0.000136272 0.000012008 7 1 -0.001087965 -0.000028800 0.000193245 8 1 -0.000980929 0.000016074 -0.000197314 9 6 -0.000527068 0.002143600 -0.000384015 10 1 0.000421548 -0.001137305 0.000278032 11 1 0.000168302 -0.001227204 0.000121813 12 1 0.000670981 -0.001489220 -0.000234434 13 6 -0.004671639 0.010707640 0.001449613 14 1 0.001465882 -0.001879509 -0.000882160 15 1 0.001119763 -0.002003178 -0.001094951 16 7 -0.000177082 -0.002000861 0.001445846 17 6 0.002544853 -0.005104940 -0.001208593 18 7 -0.000439321 0.001245825 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.010707640 RMS 0.002022696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004294055 RMS 0.001035242 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.54D-03 DEPred=-8.76D-03 R= 9.74D-01 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0712D-01 Trust test= 9.74D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04559 Eigenvalues --- 0.04784 0.04884 0.05044 0.05047 0.05665 Eigenvalues --- 0.05873 0.05887 0.05888 0.05966 0.05968 Eigenvalues --- 0.05969 0.06110 0.14269 0.14480 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16886 Eigenvalues --- 0.22115 0.27162 0.28519 0.28519 0.28519 Eigenvalues --- 0.30231 0.36887 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37933 1.36359 RFO step: Lambda=-5.42622859D-04 EMin= 2.29999947D-03 Quartic linear search produced a step of 0.01123. Iteration 1 RMS(Cart)= 0.01457341 RMS(Int)= 0.00010927 Iteration 2 RMS(Cart)= 0.00014467 RMS(Int)= 0.00004128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00023 0.00040 0.00139 0.00179 2.05984 R2 2.05846 0.00012 0.00041 0.00112 0.00153 2.05999 R3 2.05984 0.00020 0.00042 0.00134 0.00177 2.06161 R4 2.86237 0.00094 -0.00054 0.00232 0.00178 2.86415 R5 2.05805 0.00023 0.00040 0.00138 0.00179 2.05983 R6 2.05984 0.00020 0.00042 0.00135 0.00177 2.06161 R7 2.05846 0.00012 0.00041 0.00111 0.00152 2.05999 R8 2.86237 0.00094 -0.00054 0.00233 0.00179 2.86416 R9 2.05986 0.00014 0.00043 0.00120 0.00162 2.06149 R10 2.05986 0.00014 0.00043 0.00119 0.00162 2.06148 R11 2.05804 0.00026 0.00040 0.00149 0.00189 2.05994 R12 2.85595 0.00186 -0.00061 0.00544 0.00483 2.86079 R13 2.06136 0.00148 0.00044 0.00485 0.00529 2.06666 R14 2.06136 0.00148 0.00044 0.00485 0.00529 2.06665 R15 2.87200 0.00280 -0.00043 0.00912 0.00869 2.88069 R16 2.77833 -0.00429 -0.00148 -0.01798 -0.01946 2.75887 R17 2.19020 0.00132 0.00026 0.00150 0.00176 2.19195 A1 1.93058 -0.00103 0.00022 -0.00602 -0.00582 1.92476 A2 1.93140 -0.00108 0.00023 -0.00585 -0.00565 1.92575 A3 1.89641 0.00118 -0.00016 0.00743 0.00725 1.90365 A4 1.92897 -0.00111 0.00021 -0.00727 -0.00709 1.92189 A5 1.88273 0.00101 -0.00031 0.00552 0.00519 1.88792 A6 1.89237 0.00118 -0.00021 0.00704 0.00681 1.89918 A7 1.93138 -0.00108 0.00023 -0.00585 -0.00565 1.92573 A8 1.93059 -0.00103 0.00022 -0.00601 -0.00582 1.92478 A9 1.89640 0.00118 -0.00016 0.00744 0.00725 1.90366 A10 1.92897 -0.00111 0.00021 -0.00727 -0.00709 1.92188 A11 1.89239 0.00118 -0.00020 0.00703 0.00680 1.89918 A12 1.88273 0.00101 -0.00031 0.00553 0.00520 1.88792 A13 1.93161 -0.00120 0.00024 -0.00714 -0.00693 1.92467 A14 1.92840 -0.00150 0.00020 -0.00911 -0.00896 1.91944 A15 1.89591 0.00123 -0.00017 0.00747 0.00726 1.90317 A16 1.92840 -0.00150 0.00020 -0.00911 -0.00896 1.91944 A17 1.89591 0.00123 -0.00017 0.00747 0.00727 1.90317 A18 1.88234 0.00192 -0.00032 0.01152 0.01116 1.89350 A19 1.92445 -0.00103 0.00016 -0.02139 -0.02149 1.90297 A20 1.89087 -0.00096 -0.00022 -0.00842 -0.00877 1.88210 A21 1.91304 -0.00040 0.00003 0.00782 0.00781 1.92086 A22 1.89086 -0.00096 -0.00022 -0.00841 -0.00877 1.88210 A23 1.91304 -0.00040 0.00003 0.00783 0.00782 1.92086 A24 1.93142 0.00375 0.00023 0.02205 0.02225 1.95367 A25 1.91308 -0.00009 0.00003 0.00097 0.00099 1.91408 A26 1.90792 0.00014 -0.00003 0.00147 0.00143 1.90935 A27 1.92371 0.00007 0.00015 0.00017 0.00031 1.92402 A28 1.90793 0.00014 -0.00003 0.00145 0.00142 1.90935 A29 1.92369 0.00007 0.00015 0.00018 0.00032 1.92402 A30 1.88721 -0.00032 -0.00026 -0.00427 -0.00453 1.88268 A31 3.12377 -0.00003 -0.00020 -0.00087 -0.00107 3.12270 A32 3.15171 0.00001 0.00011 0.00044 0.00055 3.15226 D1 -1.05503 0.00007 -0.00007 0.00177 0.00171 -1.05332 D2 3.13723 -0.00013 -0.00003 -0.00149 -0.00152 3.13572 D3 1.06524 0.00014 0.00022 0.00274 0.00296 1.06821 D4 1.03857 0.00008 -0.00008 0.00196 0.00188 1.04046 D5 -1.05235 -0.00012 -0.00004 -0.00131 -0.00135 -1.05369 D6 -3.12434 0.00015 0.00022 0.00292 0.00314 -3.12120 D7 3.12797 -0.00001 -0.00013 0.00036 0.00023 3.12820 D8 1.03705 -0.00021 -0.00009 -0.00291 -0.00300 1.03405 D9 -1.03494 0.00006 0.00016 0.00132 0.00148 -1.03346 D10 1.05301 -0.00006 0.00007 0.00002 0.00009 1.05310 D11 -3.13926 0.00014 0.00003 0.00329 0.00332 -3.13594 D12 -1.06727 -0.00013 -0.00022 -0.00093 -0.00116 -1.06843 D13 -3.13001 0.00001 0.00013 0.00143 0.00157 -3.12845 D14 -1.03910 0.00021 0.00010 0.00470 0.00480 -1.03430 D15 1.03289 -0.00005 -0.00016 0.00047 0.00032 1.03321 D16 -1.04061 -0.00008 0.00008 -0.00017 -0.00010 -1.04070 D17 1.05031 0.00012 0.00004 0.00310 0.00314 1.05345 D18 3.12230 -0.00014 -0.00021 -0.00113 -0.00134 3.12096 D19 3.13725 0.00003 -0.00005 0.00122 0.00117 3.13843 D20 1.04316 -0.00003 -0.00004 -0.00174 -0.00178 1.04138 D21 -1.05138 0.00000 -0.00004 -0.00027 -0.00031 -1.05168 D22 -1.04371 0.00003 0.00004 0.00139 0.00143 -1.04228 D23 -3.13780 -0.00003 0.00005 -0.00156 -0.00152 -3.13933 D24 1.05084 0.00000 0.00004 -0.00009 -0.00005 1.05079 D25 1.04677 0.00003 0.00000 0.00130 0.00130 1.04807 D26 -1.04732 -0.00003 0.00000 -0.00165 -0.00165 -1.04897 D27 3.14132 0.00000 0.00000 -0.00018 -0.00018 3.14114 D28 1.04051 0.00118 -0.00007 0.01680 0.01666 1.05717 D29 -3.12873 0.00115 0.00015 0.01824 0.01832 -3.11040 D30 -1.04411 0.00116 0.00004 0.01752 0.01749 -1.02662 D31 3.12828 -0.00115 -0.00015 -0.01841 -0.01849 3.10978 D32 -1.04096 -0.00118 0.00007 -0.01697 -0.01684 -1.05779 D33 1.04366 -0.00117 -0.00004 -0.01769 -0.01767 1.02599 D34 -1.05721 0.00001 -0.00011 -0.00080 -0.00091 -1.05811 D35 1.05674 -0.00001 0.00011 0.00064 0.00075 1.05750 D36 3.14136 0.00000 0.00000 -0.00008 -0.00008 3.14128 Item Value Threshold Converged? Maximum Force 0.004294 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.068401 0.001800 NO RMS Displacement 0.014521 0.001200 NO Predicted change in Energy=-2.729874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322278 0.390634 1.259569 2 1 0 -2.696675 1.414214 1.275472 3 1 0 -2.688319 -0.159102 2.126818 4 1 0 -1.231423 0.386086 1.245489 5 6 0 -4.345608 -0.324479 0.020424 6 1 0 -4.716153 0.700456 0.038916 7 1 0 -4.695611 -0.838047 -0.876196 8 1 0 -4.672702 -0.860669 0.911392 9 6 0 -2.307458 -1.723478 -0.022376 10 1 0 -2.678884 -2.218180 -0.920906 11 1 0 -1.216799 -1.701410 -0.026405 12 1 0 -2.666099 -2.244994 0.865124 13 6 0 -2.320281 0.412663 -1.234213 14 1 0 -1.227360 0.377252 -1.217151 15 1 0 -2.681313 -0.137181 -2.107909 16 7 0 -2.830138 -0.303109 0.011380 17 6 0 -2.775492 1.798623 -1.291603 18 7 0 -3.149293 2.896413 -1.315523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090019 0.000000 3 H 1.090099 1.788905 0.000000 4 H 1.090955 1.790226 1.787880 0.000000 5 C 2.478050 2.705029 2.685303 3.421087 0.000000 6 H 2.704926 2.473220 3.034845 3.701079 1.090017 7 H 3.421091 3.701095 3.675362 4.242717 1.090955 8 H 2.685420 3.035183 2.430480 3.675380 1.090098 9 C 2.472463 3.417749 2.685398 2.686185 2.472466 10 H 3.418706 4.244842 3.678113 3.683830 2.692616 11 H 2.693040 3.686737 3.029927 2.444497 3.418710 12 H 2.687069 3.682272 2.437892 3.020853 2.687499 13 C 2.493880 2.728241 3.429125 2.708364 2.493881 14 H 2.707982 3.073654 3.688388 2.462659 3.427462 15 H 3.427449 3.722141 4.234790 3.690700 2.708277 16 N 1.515645 2.136573 2.125072 2.133988 1.515648 17 C 2.948952 2.596894 3.940291 3.288806 2.948601 18 N 3.687002 3.019112 4.625839 4.066786 3.686472 6 7 8 9 10 6 H 0.000000 7 H 1.790208 0.000000 8 H 1.788914 1.787878 0.000000 9 C 3.417752 2.686312 2.685282 0.000000 10 H 3.686484 2.444168 3.029103 1.090891 0.000000 11 H 4.244845 3.683704 3.678257 1.090890 1.790216 12 H 3.682530 3.021692 2.438228 1.090072 1.786277 13 C 2.728349 2.708255 3.429123 2.455974 2.673591 14 H 3.722076 3.690795 4.234800 2.647105 2.988469 15 H 3.074259 2.462870 3.688529 2.646801 2.395734 16 N 2.136576 2.133996 2.125074 1.513863 2.135306 17 C 2.596617 3.288077 3.940106 3.772955 4.035029 18 N 3.018573 4.065747 4.625537 4.870761 5.151318 11 12 13 14 15 11 H 0.000000 12 H 1.786274 0.000000 13 C 2.673158 3.404401 0.000000 14 H 2.395584 3.644450 1.093627 0.000000 15 H 2.987353 3.644452 1.093626 1.781031 0.000000 16 N 2.135307 2.127606 1.524396 2.130980 2.130978 17 C 4.034908 4.584134 1.459931 2.102987 2.102989 18 N 5.151344 5.605602 2.619712 3.170123 3.170107 16 17 18 16 N 0.000000 17 C 2.473465 0.000000 18 N 3.478430 1.159932 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.590781 -0.887825 1.239254 2 1 0 -0.354663 -1.430295 1.237232 3 1 0 1.427285 -1.586401 1.215397 4 1 0 0.659896 -0.249702 2.121414 5 6 0 0.590247 -0.888431 -1.238795 6 1 0 -0.355094 -1.431073 -1.235988 7 1 0 0.658726 -0.250721 -2.121303 8 1 0 1.426904 -1.586827 -1.215084 9 6 0 1.972828 0.744999 -0.000465 10 1 0 2.022018 1.366048 -0.895966 11 1 0 2.022002 1.367179 0.894250 12 1 0 2.792688 0.026608 -0.000002 13 6 0 -0.470025 0.998540 -0.000002 14 1 0 -0.359802 1.623735 0.890505 15 1 0 -0.359813 1.623711 -0.890527 16 7 0 0.665559 -0.018433 0.000002 17 6 0 -1.779770 0.353586 0.000019 18 7 0 -2.809061 -0.181206 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4680582 1.7529152 1.7364483 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6923552679 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393750170 A.U. after 11 cycles Convg = 0.3252D-08 -V/T = 2.0099 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 -0.000189346 -0.000226070 -0.000537066 2 1 0.000074404 -0.000235460 -0.000122748 3 1 0.000118144 0.000242126 -0.000158891 4 1 -0.000363334 0.000016797 0.000006764 5 6 0.000607073 0.000053660 -0.000047980 6 1 0.000186240 -0.000196398 -0.000051819 7 1 0.000108965 0.000182183 0.000294942 8 1 -0.000023703 0.000191602 -0.000244544 9 6 -0.000077425 0.000480505 -0.000152951 10 1 0.000051681 0.000174901 0.000298622 11 1 -0.000341901 0.000035313 0.000060265 12 1 0.000046715 0.000212684 -0.000202299 13 6 0.000099990 0.000957357 -0.000712620 14 1 -0.000065727 -0.000565555 -0.000247933 15 1 0.000488849 -0.000367694 0.000091968 16 7 -0.000275526 -0.001108500 0.001085355 17 6 -0.000728641 0.000853241 0.000696126 18 7 0.000283543 -0.000700691 -0.000055189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108500 RMS 0.000407260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001274018 RMS 0.000296600 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.57D-04 DEPred=-2.73D-04 R= 9.42D-01 SS= 1.41D+00 RLast= 6.87D-02 DXNew= 8.4853D-01 2.0596D-01 Trust test= 9.42D-01 RLast= 6.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04513 Eigenvalues --- 0.04768 0.04915 0.05044 0.05047 0.05505 Eigenvalues --- 0.05535 0.05800 0.05812 0.05829 0.05866 Eigenvalues --- 0.05909 0.05918 0.14248 0.14547 0.15702 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.16723 Eigenvalues --- 0.24065 0.26645 0.28519 0.28519 0.29009 Eigenvalues --- 0.32798 0.36958 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37241 0.38253 1.36986 RFO step: Lambda=-3.48133357D-05 EMin= 2.29885240D-03 Quartic linear search produced a step of -0.04121. Iteration 1 RMS(Cart)= 0.00480739 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 -0.00025 -0.00007 -0.00040 -0.00047 2.05937 R2 2.05999 -0.00029 -0.00006 -0.00051 -0.00057 2.05941 R3 2.06161 -0.00036 -0.00007 -0.00068 -0.00075 2.06085 R4 2.86415 -0.00088 -0.00007 -0.00287 -0.00295 2.86121 R5 2.05983 -0.00025 -0.00007 -0.00040 -0.00047 2.05936 R6 2.06161 -0.00036 -0.00007 -0.00068 -0.00075 2.06085 R7 2.05999 -0.00028 -0.00006 -0.00051 -0.00057 2.05942 R8 2.86416 -0.00088 -0.00007 -0.00287 -0.00295 2.86121 R9 2.06149 -0.00034 -0.00007 -0.00064 -0.00070 2.06078 R10 2.06148 -0.00034 -0.00007 -0.00063 -0.00070 2.06078 R11 2.05994 -0.00029 -0.00008 -0.00048 -0.00056 2.05938 R12 2.86079 -0.00096 -0.00020 -0.00283 -0.00303 2.85776 R13 2.06666 -0.00005 -0.00022 0.00046 0.00024 2.06690 R14 2.06665 -0.00005 -0.00022 0.00047 0.00025 2.06690 R15 2.88069 0.00029 -0.00036 0.00174 0.00139 2.88208 R16 2.75887 0.00027 0.00080 -0.00129 -0.00049 2.75838 R17 2.19195 -0.00075 -0.00007 -0.00031 -0.00038 2.19158 A1 1.92476 0.00000 0.00024 -0.00050 -0.00026 1.92450 A2 1.92575 0.00004 0.00023 -0.00078 -0.00055 1.92520 A3 1.90365 -0.00020 -0.00030 -0.00075 -0.00104 1.90261 A4 1.92189 -0.00005 0.00029 -0.00049 -0.00020 1.92169 A5 1.88792 0.00021 -0.00021 0.00191 0.00170 1.88962 A6 1.89918 0.00001 -0.00028 0.00068 0.00040 1.89957 A7 1.92573 0.00004 0.00023 -0.00077 -0.00053 1.92519 A8 1.92478 0.00000 0.00024 -0.00051 -0.00027 1.92451 A9 1.90366 -0.00020 -0.00030 -0.00074 -0.00104 1.90262 A10 1.92188 -0.00005 0.00029 -0.00049 -0.00020 1.92169 A11 1.89918 0.00001 -0.00028 0.00067 0.00039 1.89957 A12 1.88792 0.00021 -0.00021 0.00191 0.00169 1.88961 A13 1.92467 0.00008 0.00029 0.00019 0.00048 1.92515 A14 1.91944 0.00006 0.00037 -0.00071 -0.00034 1.91910 A15 1.90317 -0.00003 -0.00030 0.00059 0.00029 1.90346 A16 1.91944 0.00006 0.00037 -0.00071 -0.00034 1.91910 A17 1.90317 -0.00003 -0.00030 0.00059 0.00029 1.90346 A18 1.89350 -0.00013 -0.00046 0.00007 -0.00038 1.89311 A19 1.90297 -0.00030 0.00089 -0.00607 -0.00518 1.89778 A20 1.88210 0.00009 0.00036 -0.00117 -0.00081 1.88129 A21 1.92086 0.00069 -0.00032 0.00519 0.00487 1.92573 A22 1.88210 0.00009 0.00036 -0.00116 -0.00080 1.88130 A23 1.92086 0.00069 -0.00032 0.00521 0.00489 1.92575 A24 1.95367 -0.00127 -0.00092 -0.00241 -0.00333 1.95034 A25 1.91408 0.00002 -0.00004 -0.00087 -0.00091 1.91316 A26 1.90935 0.00006 -0.00006 0.00205 0.00200 1.91135 A27 1.92402 -0.00016 -0.00001 -0.00246 -0.00248 1.92154 A28 1.90935 0.00006 -0.00006 0.00204 0.00198 1.91134 A29 1.92402 -0.00015 -0.00001 -0.00243 -0.00244 1.92157 A30 1.88268 0.00017 0.00019 0.00177 0.00196 1.88464 A31 3.12270 0.00014 0.00004 0.00242 0.00246 3.12516 A32 3.15226 -0.00008 -0.00002 -0.00139 -0.00141 3.15085 D1 -1.05332 0.00009 -0.00007 -0.00346 -0.00353 -1.05685 D2 3.13572 -0.00003 0.00006 -0.00670 -0.00664 3.12908 D3 1.06821 -0.00018 -0.00012 -0.00864 -0.00876 1.05945 D4 1.04046 0.00010 -0.00008 -0.00337 -0.00345 1.03700 D5 -1.05369 -0.00002 0.00006 -0.00661 -0.00656 -1.06025 D6 -3.12120 -0.00018 -0.00013 -0.00855 -0.00868 -3.12988 D7 3.12820 0.00016 -0.00001 -0.00247 -0.00248 3.12572 D8 1.03405 0.00004 0.00012 -0.00571 -0.00558 1.02847 D9 -1.03346 -0.00011 -0.00006 -0.00765 -0.00771 -1.04117 D10 1.05310 -0.00009 0.00000 0.00337 0.00336 1.05646 D11 -3.13594 0.00003 -0.00014 0.00661 0.00647 -3.12947 D12 -1.06843 0.00018 0.00005 0.00856 0.00861 -1.05982 D13 -3.12845 -0.00016 -0.00006 0.00239 0.00233 -3.12612 D14 -1.03430 -0.00004 -0.00020 0.00564 0.00544 -1.02886 D15 1.03321 0.00011 -0.00001 0.00759 0.00758 1.04079 D16 -1.04070 -0.00010 0.00000 0.00329 0.00329 -1.03741 D17 1.05345 0.00002 -0.00013 0.00653 0.00640 1.05985 D18 3.12096 0.00018 0.00006 0.00848 0.00854 3.12950 D19 3.13843 0.00002 -0.00005 0.00069 0.00064 3.13907 D20 1.04138 -0.00007 0.00007 -0.00076 -0.00068 1.04070 D21 -1.05168 -0.00003 0.00001 -0.00005 -0.00004 -1.05172 D22 -1.04228 0.00008 -0.00006 0.00163 0.00157 -1.04071 D23 -3.13933 -0.00002 0.00006 0.00019 0.00025 -3.13908 D24 1.05079 0.00003 0.00000 0.00089 0.00089 1.05168 D25 1.04807 0.00005 -0.00005 0.00116 0.00110 1.04918 D26 -1.04897 -0.00005 0.00007 -0.00029 -0.00022 -1.04919 D27 3.14114 0.00000 0.00001 0.00042 0.00042 3.14157 D28 1.05717 0.00022 -0.00069 0.00681 0.00612 1.06329 D29 -3.11040 0.00004 -0.00076 0.00253 0.00177 -3.10863 D30 -1.02662 0.00013 -0.00072 0.00467 0.00395 -1.02267 D31 3.10978 -0.00004 0.00076 -0.00159 -0.00083 3.10896 D32 -1.05779 -0.00022 0.00069 -0.00587 -0.00517 -1.06297 D33 1.02599 -0.00013 0.00073 -0.00372 -0.00300 1.02300 D34 -1.05811 0.00009 0.00004 0.00263 0.00266 -1.05545 D35 1.05750 -0.00009 -0.00003 -0.00165 -0.00168 1.05581 D36 3.14128 0.00000 0.00000 0.00049 0.00049 -3.14141 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.019675 0.001800 NO RMS Displacement 0.004809 0.001200 NO Predicted change in Energy=-1.800125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322721 0.390364 1.256962 2 1 0 -2.693263 1.415157 1.266740 3 1 0 -2.692595 -0.153078 2.126168 4 1 0 -1.232251 0.382302 1.245956 5 6 0 -4.343301 -0.324073 0.019631 6 1 0 -4.710908 0.701751 0.031617 7 1 0 -4.693998 -0.841345 -0.874100 8 1 0 -4.673492 -0.853853 0.912918 9 6 0 -2.306935 -1.724189 -0.022628 10 1 0 -2.678093 -2.218967 -0.920774 11 1 0 -1.216641 -1.702239 -0.025840 12 1 0 -2.665846 -2.245527 0.864506 13 6 0 -2.320918 0.413430 -1.233979 14 1 0 -1.227928 0.375290 -1.219012 15 1 0 -2.679734 -0.137727 -2.107924 16 7 0 -2.829350 -0.305436 0.011312 17 6 0 -2.779537 1.798274 -1.284137 18 7 0 -3.154377 2.895558 -1.305112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089770 0.000000 3 H 1.089795 1.788290 0.000000 4 H 1.090556 1.789352 1.787179 0.000000 5 C 2.474703 2.702375 2.681710 3.417818 0.000000 6 H 2.702197 2.470904 3.031743 3.698341 1.089768 7 H 3.417819 3.698369 3.671639 4.239769 1.090556 8 H 2.681896 3.032310 2.426317 3.671667 1.089796 9 C 2.471626 3.415730 2.689692 2.683572 2.471619 10 H 3.417226 4.241734 3.681299 3.681274 2.692193 11 H 2.692208 3.683658 3.034712 2.441930 3.417223 12 H 2.686945 3.682818 2.443531 3.017645 2.686941 13 C 2.491049 2.719502 3.427778 2.708550 2.491081 14 H 2.707258 3.067164 3.689804 2.464982 3.424747 15 H 3.424734 3.714834 4.234139 3.689736 2.707152 16 N 1.514085 2.134258 2.124742 2.132617 1.514089 17 C 2.940762 2.580929 3.930078 3.286403 2.941008 18 N 3.678570 3.003104 4.613145 4.064354 3.678928 6 7 8 9 10 6 H 0.000000 7 H 1.789344 0.000000 8 H 1.788294 1.787179 0.000000 9 C 3.415731 2.683746 2.689484 0.000000 10 H 3.683745 2.442109 3.034399 1.090518 0.000000 11 H 4.241742 3.681398 3.681147 1.090519 1.789904 12 H 3.682720 3.017926 2.443306 1.089778 1.785519 13 C 2.719727 2.708410 3.427795 2.457027 2.674918 14 H 3.715077 3.689553 4.234127 2.646394 2.986987 15 H 3.067251 2.464682 3.689633 2.646564 2.396015 16 N 2.134268 2.132619 2.124739 1.512260 2.133838 17 C 2.581428 3.286469 3.930381 3.771273 4.034916 18 N 3.003735 4.064560 4.613616 4.868777 5.151012 11 12 13 14 15 11 H 0.000000 12 H 1.785517 0.000000 13 C 2.674899 3.404800 0.000000 14 H 2.395812 3.643807 1.093757 0.000000 15 H 2.987208 3.643947 1.093757 1.777946 0.000000 16 N 2.133839 2.125706 1.525130 2.131112 2.131120 17 C 4.034792 4.580602 1.459671 2.106327 2.106344 18 N 5.150834 5.601487 2.619289 3.173384 3.173423 16 17 18 16 N 0.000000 17 C 2.471086 0.000000 18 N 3.476345 1.159732 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.585280 -0.887095 1.237403 2 1 0 -0.365637 -1.419402 1.235496 3 1 0 1.413921 -1.594504 1.213284 4 1 0 0.661095 -0.250886 2.119900 5 6 0 0.585649 -0.887274 -1.237300 6 1 0 -0.365092 -1.419892 -1.235408 7 1 0 0.661317 -0.251146 -2.119869 8 1 0 1.414527 -1.594401 -1.213033 9 6 0 1.975370 0.739481 0.000134 10 1 0 2.027422 1.360375 -0.894858 11 1 0 2.027163 1.360515 0.895045 12 1 0 2.792111 0.017989 0.000311 13 6 0 -0.467701 1.000991 -0.000210 14 1 0 -0.353654 1.628064 0.888653 15 1 0 -0.353622 1.627746 -0.889293 16 7 0 0.666716 -0.018381 0.000002 17 6 0 -1.776150 0.354000 -0.000098 18 7 0 -2.805894 -0.179485 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4774971 1.7564642 1.7397524 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9163885363 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -306.393769033 A.U. after 9 cycles Convg = 0.2499D-08 -V/T = 2.0099 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 0.000039810 -0.000031240 -0.000028873 2 1 0.000027032 -0.000091644 0.000052476 3 1 0.000039714 0.000043385 -0.000043740 4 1 -0.000071989 0.000018866 0.000012653 5 6 0.000029112 -0.000034032 -0.000043097 6 1 -0.000007911 -0.000100977 0.000029092 7 1 0.000004843 0.000044339 0.000060765 8 1 0.000001130 0.000032802 -0.000066050 9 6 -0.000057615 0.000201234 -0.000021941 10 1 0.000000395 0.000047001 0.000075661 11 1 -0.000085024 0.000017193 0.000023481 12 1 -0.000004541 0.000053314 -0.000023709 13 6 0.000323415 -0.000082033 -0.000482654 14 1 -0.000111849 0.000000543 -0.000046368 15 1 0.000075704 0.000066348 0.000068676 16 7 -0.000170351 -0.000384721 0.000503035 17 6 -0.000106712 0.000472483 -0.000102693 18 7 0.000074837 -0.000272861 0.000033286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503035 RMS 0.000151924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000599185 RMS 0.000093596 Search for a local minimum. Step number 4 out of a maximum of 95 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= -1.89D-05 DEPred=-1.80D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 3.12D-02 DXNew= 8.4853D-01 9.3678D-02 Trust test= 1.05D+00 RLast= 3.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00246 0.04711 Eigenvalues --- 0.04830 0.04899 0.05044 0.05189 0.05336 Eigenvalues --- 0.05518 0.05812 0.05816 0.05858 0.05868 Eigenvalues --- 0.05897 0.05921 0.14255 0.14511 0.15663 Eigenvalues --- 0.15974 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16627 Eigenvalues --- 0.23714 0.25442 0.28169 0.28519 0.28729 Eigenvalues --- 0.33633 0.37102 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37308 0.37626 1.36315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.44605598D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97940 0.02060 Iteration 1 RMS(Cart)= 0.00232659 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05937 -0.00010 0.00001 -0.00031 -0.00030 2.05907 R2 2.05941 -0.00007 0.00001 -0.00024 -0.00023 2.05918 R3 2.06085 -0.00007 0.00002 -0.00028 -0.00026 2.06059 R4 2.86121 -0.00002 0.00006 -0.00046 -0.00040 2.86081 R5 2.05936 -0.00009 0.00001 -0.00030 -0.00029 2.05907 R6 2.06085 -0.00007 0.00002 -0.00028 -0.00026 2.06059 R7 2.05942 -0.00007 0.00001 -0.00025 -0.00023 2.05918 R8 2.86121 -0.00003 0.00006 -0.00047 -0.00041 2.86080 R9 2.06078 -0.00008 0.00001 -0.00029 -0.00028 2.06050 R10 2.06078 -0.00008 0.00001 -0.00030 -0.00028 2.06050 R11 2.05938 -0.00005 0.00001 -0.00019 -0.00018 2.05921 R12 2.85776 -0.00035 0.00006 -0.00158 -0.00151 2.85624 R13 2.06690 -0.00011 -0.00001 -0.00025 -0.00026 2.06664 R14 2.06690 -0.00011 -0.00001 -0.00026 -0.00026 2.06664 R15 2.88208 0.00060 -0.00003 0.00223 0.00220 2.88428 R16 2.75838 0.00021 0.00001 0.00060 0.00061 2.75899 R17 2.19158 -0.00028 0.00001 -0.00024 -0.00024 2.19134 A1 1.92450 -0.00004 0.00001 -0.00031 -0.00031 1.92419 A2 1.92520 -0.00003 0.00001 -0.00013 -0.00011 1.92509 A3 1.90261 0.00006 0.00002 0.00028 0.00030 1.90291 A4 1.92169 -0.00002 0.00000 -0.00021 -0.00021 1.92148 A5 1.88962 0.00001 -0.00004 0.00021 0.00018 1.88980 A6 1.89957 0.00002 -0.00001 0.00018 0.00017 1.89974 A7 1.92519 -0.00003 0.00001 -0.00012 -0.00011 1.92509 A8 1.92451 -0.00004 0.00001 -0.00032 -0.00031 1.92420 A9 1.90262 0.00006 0.00002 0.00026 0.00028 1.90290 A10 1.92169 -0.00002 0.00000 -0.00021 -0.00020 1.92148 A11 1.89957 0.00002 -0.00001 0.00018 0.00017 1.89974 A12 1.88961 0.00001 -0.00003 0.00022 0.00019 1.88980 A13 1.92515 0.00003 -0.00001 0.00039 0.00038 1.92553 A14 1.91910 0.00002 0.00001 0.00002 0.00003 1.91913 A15 1.90346 -0.00002 -0.00001 -0.00002 -0.00003 1.90343 A16 1.91910 0.00002 0.00001 0.00002 0.00003 1.91913 A17 1.90346 -0.00002 -0.00001 -0.00002 -0.00003 1.90343 A18 1.89311 -0.00005 0.00001 -0.00040 -0.00039 1.89272 A19 1.89778 -0.00005 0.00011 -0.00111 -0.00100 1.89678 A20 1.88129 0.00004 0.00002 0.00013 0.00015 1.88144 A21 1.92573 -0.00003 -0.00010 0.00053 0.00043 1.92616 A22 1.88130 0.00004 0.00002 0.00010 0.00012 1.88142 A23 1.92575 -0.00003 -0.00010 0.00048 0.00038 1.92614 A24 1.95034 0.00004 0.00007 -0.00019 -0.00013 1.95022 A25 1.91316 0.00003 0.00002 0.00040 0.00042 1.91358 A26 1.91135 -0.00004 -0.00004 -0.00037 -0.00041 1.91094 A27 1.92154 0.00002 0.00005 0.00023 0.00029 1.92183 A28 1.91134 -0.00003 -0.00004 -0.00035 -0.00040 1.91094 A29 1.92157 0.00001 0.00005 0.00017 0.00022 1.92179 A30 1.88464 0.00000 -0.00004 -0.00009 -0.00013 1.88450 A31 3.12516 -0.00008 -0.00005 -0.00121 -0.00126 3.12390 A32 3.15085 0.00005 0.00003 0.00071 0.00073 3.15159 D1 -1.05685 -0.00001 0.00007 0.00422 0.00429 -1.05256 D2 3.12908 0.00003 0.00014 0.00464 0.00477 3.13385 D3 1.05945 0.00004 0.00018 0.00483 0.00501 1.06446 D4 1.03700 -0.00002 0.00007 0.00413 0.00420 1.04120 D5 -1.06025 0.00002 0.00014 0.00455 0.00468 -1.05557 D6 -3.12988 0.00004 0.00018 0.00474 0.00492 -3.12496 D7 3.12572 -0.00003 0.00005 0.00410 0.00415 3.12987 D8 1.02847 0.00001 0.00012 0.00452 0.00463 1.03310 D9 -1.04117 0.00003 0.00016 0.00471 0.00487 -1.03630 D10 1.05646 0.00002 -0.00007 -0.00363 -0.00370 1.05275 D11 -3.12947 -0.00003 -0.00013 -0.00406 -0.00419 -3.13366 D12 -1.05982 -0.00004 -0.00018 -0.00429 -0.00447 -1.06429 D13 -3.12612 0.00003 -0.00005 -0.00352 -0.00356 -3.12969 D14 -1.02886 -0.00001 -0.00011 -0.00394 -0.00406 -1.03292 D15 1.04079 -0.00003 -0.00016 -0.00417 -0.00433 1.03646 D16 -1.03741 0.00002 -0.00007 -0.00353 -0.00360 -1.04101 D17 1.05985 -0.00002 -0.00013 -0.00396 -0.00409 1.05576 D18 3.12950 -0.00004 -0.00018 -0.00419 -0.00436 3.12513 D19 3.13907 -0.00001 -0.00001 -0.00019 -0.00021 3.13887 D20 1.04070 -0.00001 0.00001 -0.00023 -0.00022 1.04048 D21 -1.05172 -0.00001 0.00000 -0.00018 -0.00018 -1.05190 D22 -1.04071 0.00001 -0.00003 0.00025 0.00022 -1.04049 D23 -3.13908 0.00001 -0.00001 0.00021 0.00021 -3.13887 D24 1.05168 0.00001 -0.00002 0.00027 0.00025 1.05193 D25 1.04918 0.00000 -0.00002 0.00003 0.00001 1.04919 D26 -1.04919 0.00000 0.00000 -0.00001 0.00000 -1.04919 D27 3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14158 D28 1.06329 -0.00002 -0.00013 -0.00027 -0.00039 1.06290 D29 -3.10863 0.00004 -0.00004 0.00049 0.00045 -3.10818 D30 -1.02267 0.00001 -0.00008 0.00010 0.00002 -1.02265 D31 3.10896 -0.00004 0.00002 -0.00144 -0.00142 3.10753 D32 -1.06297 0.00002 0.00011 -0.00069 -0.00058 -1.06355 D33 1.02300 -0.00001 0.00006 -0.00107 -0.00101 1.02199 D34 -1.05545 -0.00004 -0.00005 -0.00089 -0.00095 -1.05640 D35 1.05581 0.00003 0.00003 -0.00014 -0.00010 1.05571 D36 -3.14141 0.00000 -0.00001 -0.00052 -0.00053 3.14124 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.007420 0.001800 NO RMS Displacement 0.002327 0.001200 NO Predicted change in Energy=-1.900799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322553 0.390073 1.257076 2 1 0 -2.696303 1.413505 1.269573 3 1 0 -2.688669 -0.155749 2.126227 4 1 0 -1.232223 0.385657 1.243943 5 6 0 -4.343194 -0.324030 0.019625 6 1 0 -4.711051 0.701489 0.035527 7 1 0 -4.693897 -0.837877 -0.875909 8 1 0 -4.673660 -0.857081 0.910711 9 6 0 -2.307827 -1.723549 -0.021780 10 1 0 -2.679153 -2.218464 -0.919601 11 1 0 -1.217675 -1.701970 -0.024592 12 1 0 -2.667254 -2.244062 0.865514 13 6 0 -2.320113 0.413284 -1.234896 14 1 0 -1.227276 0.374753 -1.219871 15 1 0 -2.678034 -0.138552 -2.108608 16 7 0 -2.829459 -0.305347 0.011582 17 6 0 -2.778912 1.798374 -1.285978 18 7 0 -3.154633 2.895238 -1.306242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089613 0.000000 3 H 1.089672 1.787868 0.000000 4 H 1.090418 1.789038 1.786835 0.000000 5 C 2.474717 2.700676 2.683942 3.417712 0.000000 6 H 2.700757 2.467600 3.032477 3.696250 1.089615 7 H 3.417713 3.696241 3.674106 4.239575 1.090418 8 H 2.683853 3.032207 2.430954 3.674089 1.089672 9 C 2.470443 3.414617 2.686442 2.684721 2.470442 10 H 3.416073 4.240752 3.678580 3.681844 2.690736 11 H 2.690738 3.683393 3.029957 2.442863 3.416072 12 H 2.685294 3.679932 2.439447 3.019593 2.685298 13 C 2.492081 2.722926 3.428816 2.707196 2.492049 14 H 2.708345 3.071544 3.689644 2.463844 3.425433 15 H 3.425440 3.717704 4.234883 3.688463 2.708604 16 N 1.513876 2.134180 2.124600 2.132455 1.513872 17 C 2.942567 2.585690 3.933177 3.284588 2.942138 18 N 3.679512 3.006730 4.616003 4.061662 3.678898 6 7 8 9 10 6 H 0.000000 7 H 1.789038 0.000000 8 H 1.787872 1.786837 0.000000 9 C 3.414612 2.684637 2.686535 0.000000 10 H 3.683341 2.442769 3.030093 1.090370 0.000000 11 H 4.240744 3.681782 3.678649 1.090370 1.789896 12 H 3.679980 3.019469 2.439554 1.089685 1.785339 13 C 2.722796 2.707236 3.428795 2.457205 2.674774 14 H 3.717455 3.688664 4.234897 2.646863 2.987119 15 H 3.071830 2.464205 3.689863 2.646529 2.395782 16 N 2.134170 2.132453 2.124598 1.511459 2.133005 17 C 2.585091 3.284074 3.932804 3.771479 4.034745 18 N 3.005880 4.060871 4.615433 4.868276 5.150293 11 12 13 14 15 11 H 0.000000 12 H 1.785338 0.000000 13 C 2.674791 3.404954 0.000000 14 H 2.396156 3.644250 1.093619 0.000000 15 H 2.986645 3.643994 1.093619 1.777085 0.000000 16 N 2.133005 2.124647 1.526293 2.132136 2.132125 17 C 4.034967 4.580684 1.459993 2.106808 2.106793 18 N 5.150607 5.600577 2.619467 3.174116 3.174086 16 17 18 16 N 0.000000 17 C 2.472217 0.000000 18 N 3.476513 1.159607 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.586754 -0.886882 1.237355 2 1 0 -0.361580 -1.423453 1.233976 3 1 0 1.418351 -1.590689 1.215291 4 1 0 0.658078 -0.250295 2.119784 5 6 0 0.586128 -0.886810 -1.237362 6 1 0 -0.362293 -1.423228 -1.233623 7 1 0 0.657195 -0.250194 -2.119791 8 1 0 1.417622 -1.590749 -1.215663 9 6 0 1.974589 0.739523 -0.000308 10 1 0 2.026152 1.360266 -0.895253 11 1 0 2.026601 1.360219 0.894643 12 1 0 2.791201 0.018026 -0.000531 13 6 0 -0.468599 1.001600 0.000286 14 1 0 -0.354465 1.628646 0.888987 15 1 0 -0.354488 1.629098 -0.888098 16 7 0 0.666866 -0.018347 -0.000001 17 6 0 -1.777140 0.354067 0.000121 18 7 0 -2.805832 -0.181172 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4769848 1.7562397 1.7394685 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9055106852 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -306.393770212 A.U. after 8 cycles Convg = 0.3647D-08 -V/T = 2.0099 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 0.000019192 0.000070670 -0.000043455 2 1 0.000011692 0.000021466 0.000006644 3 1 -0.000029990 -0.000012088 0.000010955 4 1 0.000018877 -0.000005769 0.000005296 5 6 -0.000009130 0.000059273 -0.000053593 6 1 -0.000020705 0.000006710 -0.000010462 7 1 -0.000007859 -0.000014601 -0.000011639 8 1 0.000007168 -0.000000816 0.000032781 9 6 0.000011327 0.000020793 -0.000028838 10 1 0.000008475 -0.000039858 -0.000002677 11 1 0.000019139 -0.000036228 0.000002898 12 1 0.000007984 -0.000037018 0.000008993 13 6 0.000099538 0.000009659 -0.000166402 14 1 -0.000032203 0.000032806 0.000070160 15 1 -0.000063678 0.000023478 0.000050964 16 7 -0.000059703 -0.000017916 0.000104633 17 6 0.000023619 -0.000101534 0.000028083 18 7 -0.000003743 0.000020971 -0.000004342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166402 RMS 0.000043720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104423 RMS 0.000027510 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.18D-06 DEPred=-1.90D-06 R= 6.20D-01 SS= 1.41D+00 RLast= 1.90D-02 DXNew= 8.4853D-01 5.6870D-02 Trust test= 6.20D-01 RLast= 1.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00283 0.04568 Eigenvalues --- 0.04821 0.04902 0.05044 0.05289 0.05516 Eigenvalues --- 0.05753 0.05814 0.05837 0.05872 0.05895 Eigenvalues --- 0.05914 0.05969 0.14257 0.14346 0.15076 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16342 0.16687 Eigenvalues --- 0.21986 0.25821 0.28493 0.28523 0.30535 Eigenvalues --- 0.33616 0.36697 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37268 0.38086 1.36200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.52318408D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79871 0.20587 -0.00458 Iteration 1 RMS(Cart)= 0.00100424 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05907 0.00001 0.00006 -0.00005 0.00001 2.05908 R2 2.05918 0.00003 0.00004 0.00000 0.00004 2.05923 R3 2.06059 0.00002 0.00005 -0.00002 0.00003 2.06062 R4 2.86081 0.00002 0.00007 0.00000 0.00006 2.86087 R5 2.05907 0.00001 0.00006 -0.00005 0.00000 2.05908 R6 2.06059 0.00002 0.00005 -0.00002 0.00003 2.06062 R7 2.05918 0.00003 0.00004 0.00000 0.00004 2.05923 R8 2.86080 0.00003 0.00007 0.00001 0.00008 2.86088 R9 2.06050 0.00002 0.00005 -0.00003 0.00003 2.06053 R10 2.06050 0.00002 0.00005 -0.00002 0.00003 2.06053 R11 2.05921 0.00002 0.00003 0.00000 0.00003 2.05924 R12 2.85624 0.00010 0.00029 -0.00010 0.00019 2.85644 R13 2.06664 -0.00003 0.00005 -0.00015 -0.00010 2.06654 R14 2.06664 -0.00003 0.00005 -0.00015 -0.00010 2.06654 R15 2.88428 0.00001 -0.00044 0.00064 0.00020 2.88448 R16 2.75899 -0.00008 -0.00012 -0.00002 -0.00014 2.75884 R17 2.19134 0.00003 0.00005 -0.00005 0.00000 2.19134 A1 1.92419 0.00000 0.00006 -0.00010 -0.00004 1.92415 A2 1.92509 -0.00001 0.00002 -0.00003 -0.00001 1.92508 A3 1.90291 0.00003 -0.00007 0.00026 0.00019 1.90311 A4 1.92148 0.00001 0.00004 -0.00003 0.00001 1.92149 A5 1.88980 -0.00003 -0.00003 -0.00016 -0.00019 1.88961 A6 1.89974 0.00000 -0.00003 0.00006 0.00003 1.89977 A7 1.92509 -0.00001 0.00002 -0.00002 0.00000 1.92508 A8 1.92420 0.00000 0.00006 -0.00010 -0.00004 1.92415 A9 1.90290 0.00003 -0.00006 0.00028 0.00022 1.90312 A10 1.92148 0.00001 0.00004 -0.00004 0.00000 1.92148 A11 1.89974 0.00000 -0.00003 0.00006 0.00002 1.89977 A12 1.88980 -0.00003 -0.00003 -0.00017 -0.00020 1.88961 A13 1.92553 -0.00004 -0.00007 -0.00008 -0.00016 1.92537 A14 1.91913 -0.00004 -0.00001 -0.00015 -0.00016 1.91897 A15 1.90343 0.00004 0.00001 0.00016 0.00016 1.90360 A16 1.91913 -0.00004 -0.00001 -0.00015 -0.00016 1.91897 A17 1.90343 0.00004 0.00001 0.00015 0.00016 1.90360 A18 1.89272 0.00004 0.00008 0.00009 0.00017 1.89289 A19 1.89678 0.00008 0.00018 0.00054 0.00071 1.89750 A20 1.88144 -0.00004 -0.00003 -0.00008 -0.00011 1.88132 A21 1.92616 0.00003 -0.00006 -0.00003 -0.00010 1.92606 A22 1.88142 -0.00003 -0.00003 -0.00006 -0.00008 1.88134 A23 1.92614 0.00003 -0.00005 0.00000 -0.00005 1.92608 A24 1.95022 -0.00007 0.00001 -0.00035 -0.00034 1.94988 A25 1.91358 0.00001 -0.00009 0.00024 0.00015 1.91373 A26 1.91094 0.00001 0.00009 0.00006 0.00016 1.91110 A27 1.92183 -0.00002 -0.00007 -0.00013 -0.00020 1.92162 A28 1.91094 0.00001 0.00009 0.00006 0.00015 1.91109 A29 1.92179 -0.00001 -0.00006 -0.00008 -0.00014 1.92165 A30 1.88450 0.00000 0.00004 -0.00015 -0.00012 1.88438 A31 3.12390 -0.00001 0.00027 -0.00053 -0.00026 3.12364 A32 3.15159 0.00000 -0.00015 0.00027 0.00011 3.15170 D1 -1.05256 0.00001 -0.00088 -0.00069 -0.00157 -1.05413 D2 3.13385 -0.00001 -0.00099 -0.00095 -0.00194 3.13191 D3 1.06446 -0.00001 -0.00105 -0.00072 -0.00177 1.06269 D4 1.04120 0.00001 -0.00086 -0.00075 -0.00161 1.03959 D5 -1.05557 -0.00002 -0.00097 -0.00101 -0.00199 -1.05755 D6 -3.12496 -0.00001 -0.00103 -0.00078 -0.00182 -3.12678 D7 3.12987 0.00000 -0.00085 -0.00085 -0.00170 3.12817 D8 1.03310 -0.00002 -0.00096 -0.00111 -0.00207 1.03103 D9 -1.03630 -0.00001 -0.00102 -0.00088 -0.00190 -1.03819 D10 1.05275 -0.00002 0.00076 0.00049 0.00125 1.05401 D11 -3.13366 0.00001 0.00087 0.00076 0.00163 -3.13203 D12 -1.06429 0.00001 0.00094 0.00056 0.00150 -1.06279 D13 -3.12969 -0.00001 0.00073 0.00066 0.00139 -3.12829 D14 -1.03292 0.00002 0.00084 0.00093 0.00177 -1.03114 D15 1.03646 0.00002 0.00091 0.00073 0.00163 1.03809 D16 -1.04101 -0.00001 0.00074 0.00055 0.00129 -1.03972 D17 1.05576 0.00002 0.00085 0.00082 0.00167 1.05743 D18 3.12513 0.00001 0.00092 0.00062 0.00154 3.12667 D19 3.13887 0.00001 0.00004 0.00010 0.00015 3.13901 D20 1.04048 -0.00001 0.00004 -0.00027 -0.00023 1.04025 D21 -1.05190 0.00000 0.00004 -0.00011 -0.00008 -1.05198 D22 -1.04049 0.00001 -0.00004 0.00019 0.00015 -1.04034 D23 -3.13887 -0.00001 -0.00004 -0.00018 -0.00023 -3.13910 D24 1.05193 0.00000 -0.00005 -0.00003 -0.00007 1.05186 D25 1.04919 0.00001 0.00000 0.00015 0.00015 1.04934 D26 -1.04919 -0.00001 0.00000 -0.00023 -0.00023 -1.04942 D27 -3.14158 0.00000 -0.00001 -0.00007 -0.00008 3.14153 D28 1.06290 -0.00002 0.00011 0.00017 0.00028 1.06318 D29 -3.10818 -0.00003 -0.00008 0.00033 0.00025 -3.10793 D30 -1.02265 -0.00003 0.00001 0.00027 0.00028 -1.02237 D31 3.10753 0.00004 0.00028 0.00073 0.00101 3.10854 D32 -1.06355 0.00003 0.00009 0.00089 0.00098 -1.06256 D33 1.02199 0.00003 0.00019 0.00082 0.00101 1.02300 D34 -1.05640 0.00001 0.00020 0.00048 0.00068 -1.05571 D35 1.05571 0.00000 0.00001 0.00064 0.00066 1.05637 D36 3.14124 0.00000 0.00011 0.00057 0.00068 -3.14126 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003364 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-2.624433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322573 0.390335 1.256884 2 1 0 -2.694906 1.414299 1.268500 3 1 0 -2.690138 -0.154447 2.126104 4 1 0 -1.232225 0.384397 1.244602 5 6 0 -4.343304 -0.324211 0.019441 6 1 0 -4.711464 0.701224 0.033747 7 1 0 -4.693884 -0.839567 -0.875291 8 1 0 -4.673642 -0.855946 0.911389 9 6 0 -2.307550 -1.723604 -0.021923 10 1 0 -2.678781 -2.218720 -0.919690 11 1 0 -1.217384 -1.701960 -0.024852 12 1 0 -2.666684 -2.244395 0.865346 13 6 0 -2.320263 0.413305 -1.235029 14 1 0 -1.227483 0.374637 -1.220045 15 1 0 -2.678993 -0.138056 -2.108643 16 7 0 -2.829528 -0.305424 0.011557 17 6 0 -2.778742 1.798451 -1.285257 18 7 0 -3.154344 2.895373 -1.304536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089619 0.000000 3 H 1.089695 1.787868 0.000000 4 H 1.090433 1.789051 1.786871 0.000000 5 C 2.474913 2.701811 2.683245 3.417887 0.000000 6 H 2.701762 2.469737 3.032473 3.697520 1.089617 7 H 3.417886 3.697522 3.673250 4.239707 1.090433 8 H 2.683302 3.032646 2.429387 3.673259 1.089695 9 C 2.470691 3.414919 2.687499 2.684041 2.470689 10 H 3.416361 4.241139 3.679431 3.681426 2.691053 11 H 2.691094 3.683327 3.031570 2.442256 3.416362 12 H 2.685799 3.680947 2.440890 3.018617 2.685836 13 C 2.492020 2.722133 3.428756 2.707994 2.492051 14 H 2.708255 3.070356 3.689987 2.464671 3.425355 15 H 3.425347 3.716875 4.234794 3.689220 2.708012 16 N 1.513909 2.134356 2.124508 2.132516 1.513913 17 C 2.941659 2.583849 3.931799 3.285034 2.942072 18 N 3.678034 3.004194 4.613695 4.061730 3.678623 6 7 8 9 10 6 H 0.000000 7 H 1.789049 0.000000 8 H 1.787866 1.786870 0.000000 9 C 3.414923 2.684092 2.687433 0.000000 10 H 3.683329 2.442268 3.031414 1.090384 0.000000 11 H 4.241147 3.681443 3.679403 1.090385 1.789821 12 H 3.680945 3.018758 2.440859 1.089700 1.785262 13 C 2.722229 2.707984 3.428775 2.457268 2.674981 14 H 3.717093 3.689049 4.234779 2.646631 2.986968 15 H 3.070043 2.464358 3.689794 2.646948 2.396407 16 N 2.134366 2.132519 2.124507 1.511561 2.133225 17 C 2.584394 3.285572 3.932140 3.771327 4.035008 18 N 3.004982 4.062538 4.614216 4.867968 5.150554 11 12 13 14 15 11 H 0.000000 12 H 1.785262 0.000000 13 C 2.674923 3.405136 0.000000 14 H 2.396005 3.644102 1.093567 0.000000 15 H 2.987354 3.644369 1.093567 1.777454 0.000000 16 N 2.133225 2.124873 1.526400 2.132105 2.132117 17 C 4.034766 4.580639 1.459916 2.106633 2.106650 18 N 5.150231 5.600305 2.619387 3.173964 3.173995 16 17 18 16 N 0.000000 17 C 2.471962 0.000000 18 N 3.476019 1.159606 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.585597 -0.886827 1.237461 2 1 0 -0.363706 -1.421695 1.234684 3 1 0 1.415905 -1.592174 1.214889 4 1 0 0.658620 -0.250362 2.119858 5 6 0 0.586199 -0.886898 -1.237452 6 1 0 -0.363047 -1.421867 -1.235053 7 1 0 0.659527 -0.250469 -2.119849 8 1 0 1.416572 -1.592156 -1.214498 9 6 0 1.974833 0.739136 0.000294 10 1 0 2.027157 1.359852 -0.894643 11 1 0 2.026689 1.359968 0.895178 12 1 0 2.791414 0.017580 0.000555 13 6 0 -0.468343 1.001925 -0.000275 14 1 0 -0.354149 1.629045 0.888302 15 1 0 -0.354125 1.628614 -0.889152 16 7 0 0.666847 -0.018487 0.000001 17 6 0 -1.776822 0.354439 -0.000115 18 7 0 -2.805367 -0.181082 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765402 1.7565284 1.7397853 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9088761903 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -306.393770604 A.U. after 7 cycles Convg = 0.6773D-08 -V/T = 2.0099 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 -0.000000352 0.000004625 -0.000003568 2 1 -0.000006630 0.000007329 -0.000004760 3 1 -0.000006122 -0.000003705 0.000009664 4 1 0.000008721 -0.000002505 -0.000004382 5 6 0.000005841 0.000007743 -0.000007404 6 1 0.000003810 0.000014413 -0.000000082 7 1 0.000001993 -0.000005436 -0.000007936 8 1 -0.000004950 -0.000001524 0.000011640 9 6 -0.000006323 0.000012329 0.000002397 10 1 -0.000003660 -0.000010137 -0.000003567 11 1 0.000007916 -0.000005816 0.000004901 12 1 -0.000005109 -0.000011802 0.000013800 13 6 0.000043870 0.000005536 -0.000075840 14 1 -0.000005064 0.000003921 0.000027432 15 1 -0.000021257 -0.000003326 0.000017383 16 7 -0.000016285 0.000000952 0.000028753 17 6 0.000005736 -0.000037991 0.000004198 18 7 -0.000002135 0.000025394 -0.000012630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075840 RMS 0.000016384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031158 RMS 0.000008723 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.92D-07 DEPred=-2.62D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.57D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00328 0.04625 Eigenvalues --- 0.04864 0.04931 0.05046 0.05257 0.05416 Eigenvalues --- 0.05597 0.05785 0.05813 0.05833 0.05870 Eigenvalues --- 0.05898 0.05917 0.13318 0.14329 0.14565 Eigenvalues --- 0.15897 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.16207 0.17069 Eigenvalues --- 0.21831 0.25798 0.28487 0.28535 0.30281 Eigenvalues --- 0.33302 0.36632 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37245 Eigenvalues --- 0.37261 0.37864 1.36671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.57269439D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02968 -0.03562 -0.00059 0.00653 Iteration 1 RMS(Cart)= 0.00047586 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05908 0.00001 0.00001 0.00001 0.00001 2.05909 R2 2.05923 0.00001 0.00001 0.00003 0.00004 2.05926 R3 2.06062 0.00001 0.00001 0.00001 0.00002 2.06064 R4 2.86087 0.00000 0.00002 -0.00004 -0.00001 2.86086 R5 2.05908 0.00001 0.00000 0.00002 0.00002 2.05910 R6 2.06062 0.00001 0.00001 0.00001 0.00002 2.06064 R7 2.05923 0.00001 0.00001 0.00003 0.00004 2.05926 R8 2.86088 -0.00001 0.00002 -0.00005 -0.00003 2.86085 R9 2.06053 0.00001 0.00001 0.00002 0.00003 2.06055 R10 2.06053 0.00001 0.00001 0.00002 0.00002 2.06055 R11 2.05924 0.00001 0.00001 0.00003 0.00004 2.05927 R12 2.85644 0.00001 0.00003 0.00001 0.00005 2.85648 R13 2.06654 -0.00001 0.00000 -0.00003 -0.00004 2.06650 R14 2.06654 -0.00001 0.00000 -0.00003 -0.00004 2.06650 R15 2.88448 0.00003 -0.00002 0.00019 0.00017 2.88465 R16 2.75884 -0.00001 0.00000 -0.00002 -0.00002 2.75882 R17 2.19134 0.00003 0.00000 0.00001 0.00002 2.19136 A1 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A2 1.92508 0.00001 0.00000 0.00004 0.00004 1.92513 A3 1.90311 0.00000 0.00001 -0.00001 0.00000 1.90311 A4 1.92149 0.00000 0.00000 0.00001 0.00001 1.92150 A5 1.88961 0.00000 -0.00002 -0.00001 -0.00003 1.88958 A6 1.89977 -0.00001 0.00000 -0.00003 -0.00003 1.89973 A7 1.92508 0.00001 0.00000 0.00004 0.00005 1.92513 A8 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A9 1.90312 -0.00001 0.00001 -0.00004 -0.00003 1.90309 A10 1.92148 0.00000 0.00000 0.00002 0.00002 1.92150 A11 1.89977 -0.00001 0.00000 -0.00003 -0.00003 1.89974 A12 1.88961 0.00000 -0.00002 0.00000 -0.00002 1.88959 A13 1.92537 0.00000 -0.00001 -0.00004 -0.00005 1.92532 A14 1.91897 -0.00001 0.00000 -0.00005 -0.00006 1.91891 A15 1.90360 0.00000 0.00000 0.00003 0.00004 1.90363 A16 1.91897 -0.00001 0.00000 -0.00005 -0.00005 1.91891 A17 1.90360 0.00000 0.00000 0.00004 0.00004 1.90363 A18 1.89289 0.00001 0.00001 0.00008 0.00009 1.89298 A19 1.89750 0.00003 0.00006 0.00031 0.00037 1.89786 A20 1.88132 -0.00002 0.00000 -0.00012 -0.00012 1.88120 A21 1.92606 0.00001 -0.00004 0.00007 0.00003 1.92610 A22 1.88134 -0.00002 0.00000 -0.00016 -0.00016 1.88117 A23 1.92608 0.00000 -0.00004 0.00001 -0.00003 1.92606 A24 1.94988 0.00000 0.00001 -0.00010 -0.00008 1.94980 A25 1.91373 0.00000 0.00001 0.00001 0.00002 1.91375 A26 1.91110 0.00000 -0.00001 0.00004 0.00003 1.91113 A27 1.92162 0.00001 0.00001 0.00002 0.00002 1.92165 A28 1.91109 0.00000 -0.00001 0.00005 0.00004 1.91113 A29 1.92165 0.00000 0.00001 -0.00007 -0.00006 1.92160 A30 1.88438 0.00000 -0.00002 -0.00004 -0.00006 1.88433 A31 3.12364 0.00001 -0.00002 0.00020 0.00018 3.12382 A32 3.15170 0.00000 0.00001 -0.00007 -0.00006 3.15164 D1 -1.05413 0.00000 -0.00005 0.00039 0.00034 -1.05379 D2 3.13191 0.00000 -0.00004 0.00030 0.00026 3.13217 D3 1.06269 0.00000 -0.00003 0.00032 0.00029 1.06298 D4 1.03959 0.00000 -0.00005 0.00037 0.00032 1.03992 D5 -1.05755 0.00000 -0.00004 0.00029 0.00024 -1.05731 D6 -3.12678 0.00000 -0.00003 0.00030 0.00028 -3.12650 D7 3.12817 0.00000 -0.00006 0.00036 0.00030 3.12848 D8 1.03103 0.00000 -0.00005 0.00027 0.00022 1.03125 D9 -1.03819 0.00000 -0.00003 0.00029 0.00026 -1.03794 D10 1.05401 0.00000 0.00004 -0.00004 -0.00001 1.05400 D11 -3.13203 0.00000 0.00003 0.00004 0.00007 -3.13196 D12 -1.06279 0.00000 0.00001 -0.00003 -0.00001 -1.06280 D13 -3.12829 0.00000 0.00005 -0.00003 0.00002 -3.12827 D14 -1.03114 0.00000 0.00004 0.00005 0.00009 -1.03105 D15 1.03809 0.00000 0.00002 -0.00001 0.00001 1.03811 D16 -1.03972 0.00000 0.00004 -0.00002 0.00002 -1.03970 D17 1.05743 0.00000 0.00003 0.00006 0.00009 1.05752 D18 3.12667 0.00000 0.00002 0.00000 0.00001 3.12668 D19 3.13901 0.00000 0.00000 0.00016 0.00016 3.13917 D20 1.04025 0.00000 0.00000 0.00009 0.00009 1.04035 D21 -1.05198 0.00000 0.00000 0.00017 0.00017 -1.05180 D22 -1.04034 0.00000 -0.00001 0.00015 0.00014 -1.04020 D23 -3.13910 0.00000 -0.00001 0.00008 0.00007 -3.13902 D24 1.05186 0.00000 -0.00001 0.00016 0.00015 1.05201 D25 1.04934 0.00000 0.00000 0.00015 0.00015 1.04949 D26 -1.04942 0.00000 -0.00001 0.00009 0.00008 -1.04934 D27 3.14153 0.00000 -0.00001 0.00017 0.00016 -3.14149 D28 1.06318 -0.00001 -0.00003 -0.00089 -0.00092 1.06225 D29 -3.10793 -0.00001 -0.00001 -0.00092 -0.00092 -3.10885 D30 -1.02237 -0.00001 -0.00002 -0.00092 -0.00094 -1.02331 D31 3.10854 0.00001 0.00004 -0.00068 -0.00064 3.10790 D32 -1.06256 0.00000 0.00007 -0.00071 -0.00064 -1.06320 D33 1.02300 0.00001 0.00006 -0.00071 -0.00066 1.02234 D34 -1.05571 0.00000 0.00001 -0.00084 -0.00083 -1.05654 D35 1.05637 0.00000 0.00003 -0.00086 -0.00083 1.05554 D36 -3.14126 0.00000 0.00002 -0.00087 -0.00085 3.14108 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002014 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-2.914718D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322398 0.390182 1.257027 2 1 0 -2.694810 1.414122 1.268874 3 1 0 -2.689844 -0.154801 2.126196 4 1 0 -1.232040 0.384280 1.244590 5 6 0 -4.343221 -0.323890 0.019464 6 1 0 -4.711162 0.701636 0.033825 7 1 0 -4.693835 -0.839149 -0.875324 8 1 0 -4.673692 -0.855613 0.911393 9 6 0 -2.307682 -1.723672 -0.022003 10 1 0 -2.678857 -2.218620 -0.919903 11 1 0 -1.217499 -1.702235 -0.024808 12 1 0 -2.666963 -2.244650 0.865122 13 6 0 -2.320053 0.413366 -1.234974 14 1 0 -1.227281 0.375279 -1.219399 15 1 0 -2.678402 -0.138366 -2.108486 16 7 0 -2.829457 -0.305394 0.011649 17 6 0 -2.779283 1.798236 -1.285576 18 7 0 -3.155410 2.894979 -1.305364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089626 0.000000 3 H 1.089715 1.787889 0.000000 4 H 1.090444 1.789095 1.786905 0.000000 5 C 2.474911 2.701660 2.683387 3.417877 0.000000 6 H 2.701744 2.469546 3.032693 3.697425 1.089628 7 H 3.417878 3.697420 3.673341 4.239674 1.090444 8 H 2.683291 3.032403 2.429514 3.673325 1.089715 9 C 2.470731 3.414964 2.687408 2.684162 2.470734 10 H 3.416422 4.241204 3.679428 3.681494 2.691193 11 H 2.691118 3.683442 3.031365 2.442362 3.416421 12 H 2.686011 3.681087 2.440963 3.018985 2.685944 13 C 2.492110 2.722354 3.428852 2.707925 2.492061 14 H 2.707802 3.069909 3.689591 2.464010 3.425303 15 H 3.425315 3.717129 4.234729 3.688935 2.708175 16 N 1.513903 2.134357 2.124495 2.132495 1.513897 17 C 2.942141 2.584549 3.932245 3.285571 2.941505 18 N 3.678826 3.005293 4.614490 4.062662 3.677932 6 7 8 9 10 6 H 0.000000 7 H 1.789097 0.000000 8 H 1.787891 1.786907 0.000000 9 C 3.414959 2.684075 2.687518 0.000000 10 H 3.683442 2.442347 3.031633 1.090399 0.000000 11 H 4.241193 3.681468 3.679472 1.090398 1.789809 12 H 3.681087 3.018741 2.441009 1.089720 1.785254 13 C 2.722196 2.707947 3.428822 2.457312 2.674950 14 H 3.716787 3.689203 4.234752 2.647002 2.987488 15 H 3.070376 2.464498 3.689891 2.646514 2.395868 16 N 2.134342 2.132492 2.124496 1.511586 2.133284 17 C 2.583700 3.284755 3.931715 3.771321 4.034716 18 N 3.004088 4.061452 4.613690 4.868017 5.150201 11 12 13 14 15 11 H 0.000000 12 H 1.785254 0.000000 13 C 2.675051 3.405260 0.000000 14 H 2.396500 3.644439 1.093547 0.000000 15 H 2.986911 3.644023 1.093547 1.777656 0.000000 16 N 2.133285 2.124978 1.526492 2.132079 2.132061 17 C 4.035097 4.580726 1.459904 2.106632 2.106605 18 N 5.150699 5.600480 2.619385 3.173950 3.173913 16 17 18 16 N 0.000000 17 C 2.471957 0.000000 18 N 3.476083 1.159615 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.586348 -0.886960 1.237431 2 1 0 -0.362834 -1.422059 1.235021 3 1 0 1.416830 -1.592119 1.214431 4 1 0 0.659630 -0.250501 2.119826 5 6 0 0.585431 -0.886801 -1.237480 6 1 0 -0.363847 -1.421732 -1.234525 7 1 0 0.658266 -0.250256 -2.119848 8 1 0 1.415801 -1.592111 -1.215082 9 6 0 1.974846 0.739165 -0.000432 10 1 0 2.026581 1.360087 -0.895278 11 1 0 2.027305 1.359856 0.894531 12 1 0 2.791541 0.017709 -0.000856 13 6 0 -0.468373 1.001962 0.000438 14 1 0 -0.354104 1.628332 0.889510 15 1 0 -0.354133 1.629028 -0.888146 16 7 0 0.666872 -0.018526 -0.000002 17 6 0 -1.776795 0.354389 0.000175 18 7 0 -2.805412 -0.181013 -0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764991 1.7565013 1.7397523 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 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. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9064889930 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -306.393770614 A.U. after 7 cycles Convg = 0.3453D-08 -V/T = 2.0099 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 -0.000000633 -0.000004068 -0.000004722 2 1 -0.000002094 0.000006167 -0.000007188 3 1 -0.000001239 0.000006099 0.000002609 4 1 0.000000269 -0.000000035 0.000001320 5 6 -0.000001582 -0.000005892 0.000006081 6 1 0.000001852 0.000002293 -0.000001939 7 1 -0.000001330 0.000000236 -0.000000482 8 1 -0.000003360 0.000002610 -0.000000538 9 6 -0.000003355 0.000001353 0.000006245 10 1 -0.000004886 0.000000008 0.000003003 11 1 0.000000599 0.000001696 0.000004172 12 1 -0.000005451 0.000004713 0.000008255 13 6 0.000004831 -0.000002443 -0.000006204 14 1 0.000002576 -0.000005767 0.000000438 15 1 -0.000000424 -0.000004678 -0.000001231 16 7 -0.000002671 -0.000004491 0.000002639 17 6 0.000014003 -0.000002524 -0.000006035 18 7 0.000002895 0.000004726 -0.000006420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014003 RMS 0.000004282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013120 RMS 0.000003859 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.78D-09 DEPred=-2.91D-08 R= 3.36D-01 Trust test= 3.36D-01 RLast= 2.68D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00294 0.00408 0.04400 Eigenvalues --- 0.04761 0.04971 0.05053 0.05175 0.05365 Eigenvalues --- 0.05736 0.05787 0.05819 0.05838 0.05870 Eigenvalues --- 0.05918 0.05930 0.11337 0.14527 0.14805 Eigenvalues --- 0.15917 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16224 0.16303 0.17199 Eigenvalues --- 0.21755 0.25740 0.28404 0.28646 0.30928 Eigenvalues --- 0.32890 0.36599 0.37216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37250 Eigenvalues --- 0.37277 0.37509 1.36285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.79009410D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.66308 0.42401 -0.06720 -0.02498 0.00509 Iteration 1 RMS(Cart)= 0.00037403 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05909 0.00000 -0.00001 0.00002 0.00001 2.05910 R2 2.05926 0.00000 -0.00001 0.00002 0.00001 2.05927 R3 2.06064 0.00000 -0.00001 0.00001 0.00000 2.06065 R4 2.86086 -0.00001 0.00002 -0.00004 -0.00002 2.86084 R5 2.05910 0.00000 -0.00001 0.00001 0.00000 2.05910 R6 2.06064 0.00000 -0.00001 0.00001 0.00001 2.06065 R7 2.05926 0.00000 -0.00001 0.00002 0.00001 2.05927 R8 2.86085 0.00000 0.00002 -0.00003 0.00000 2.86085 R9 2.06055 0.00000 -0.00001 0.00002 0.00001 2.06056 R10 2.06055 0.00000 -0.00001 0.00002 0.00001 2.06056 R11 2.05927 0.00000 -0.00001 0.00002 0.00001 2.05928 R12 2.85648 -0.00001 -0.00001 0.00000 -0.00002 2.85647 R13 2.06650 0.00000 0.00000 0.00000 -0.00001 2.06650 R14 2.06650 0.00000 0.00000 0.00000 -0.00001 2.06650 R15 2.88465 0.00001 0.00000 0.00008 0.00007 2.88473 R16 2.75882 0.00000 0.00001 -0.00001 0.00000 2.75882 R17 2.19136 0.00001 -0.00001 0.00002 0.00001 2.19136 A1 1.92415 0.00000 -0.00001 0.00001 0.00000 1.92415 A2 1.92513 0.00000 -0.00002 0.00003 0.00001 1.92514 A3 1.90311 -0.00001 0.00003 -0.00006 -0.00003 1.90308 A4 1.92150 0.00000 -0.00001 0.00001 0.00000 1.92150 A5 1.88958 0.00000 -0.00001 0.00003 0.00002 1.88960 A6 1.89973 0.00000 0.00002 -0.00001 0.00000 1.89974 A7 1.92513 0.00000 -0.00002 0.00003 0.00001 1.92514 A8 1.92415 0.00000 -0.00001 0.00001 0.00000 1.92415 A9 1.90309 0.00000 0.00004 -0.00005 -0.00001 1.90308 A10 1.92150 0.00000 -0.00001 0.00000 -0.00001 1.92150 A11 1.89974 0.00000 0.00001 -0.00002 0.00000 1.89973 A12 1.88959 0.00000 -0.00002 0.00002 0.00001 1.88960 A13 1.92532 0.00000 0.00001 -0.00001 0.00000 1.92532 A14 1.91891 0.00000 0.00001 0.00000 0.00000 1.91891 A15 1.90363 0.00000 0.00000 0.00000 0.00000 1.90363 A16 1.91891 0.00000 0.00001 -0.00001 0.00000 1.91891 A17 1.90363 0.00000 0.00000 -0.00001 -0.00001 1.90363 A18 1.89298 0.00000 -0.00002 0.00003 0.00001 1.89299 A19 1.89786 0.00000 -0.00006 0.00013 0.00008 1.89794 A20 1.88120 0.00000 0.00004 -0.00010 -0.00006 1.88114 A21 1.92610 -0.00001 -0.00004 0.00001 -0.00002 1.92607 A22 1.88117 0.00000 0.00005 -0.00008 -0.00003 1.88115 A23 1.92606 0.00000 -0.00001 0.00004 0.00003 1.92608 A24 1.94980 0.00001 0.00001 -0.00001 0.00001 1.94980 A25 1.91375 0.00000 0.00002 -0.00002 0.00000 1.91375 A26 1.91113 0.00000 -0.00001 0.00002 0.00000 1.91113 A27 1.92165 0.00000 -0.00001 -0.00001 -0.00002 1.92163 A28 1.91113 0.00000 -0.00002 0.00001 -0.00001 1.91112 A29 1.92160 0.00001 0.00002 0.00002 0.00005 1.92164 A30 1.88433 0.00000 0.00000 -0.00002 -0.00002 1.88431 A31 3.12382 0.00000 -0.00012 0.00014 0.00002 3.12384 A32 3.15164 0.00000 0.00005 -0.00007 -0.00002 3.15161 D1 -1.05379 0.00000 -0.00015 0.00008 -0.00007 -1.05386 D2 3.13217 0.00000 -0.00013 0.00007 -0.00006 3.13211 D3 1.06298 0.00000 -0.00011 0.00009 -0.00002 1.06296 D4 1.03992 0.00000 -0.00015 0.00007 -0.00008 1.03984 D5 -1.05731 0.00000 -0.00013 0.00006 -0.00006 -1.05738 D6 -3.12650 0.00000 -0.00011 0.00008 -0.00003 -3.12653 D7 3.12848 0.00000 -0.00016 0.00009 -0.00007 3.12841 D8 1.03125 0.00000 -0.00013 0.00008 -0.00006 1.03119 D9 -1.03794 0.00000 -0.00012 0.00010 -0.00002 -1.03796 D10 1.05400 0.00000 0.00002 -0.00023 -0.00021 1.05379 D11 -3.13196 0.00000 0.00000 -0.00021 -0.00021 -3.13217 D12 -1.06280 0.00000 0.00000 -0.00021 -0.00021 -1.06302 D13 -3.12827 0.00000 0.00003 -0.00023 -0.00020 -3.12847 D14 -1.03105 0.00000 0.00001 -0.00022 -0.00020 -1.03126 D15 1.03811 0.00000 0.00001 -0.00022 -0.00021 1.03790 D16 -1.03970 0.00000 0.00002 -0.00022 -0.00020 -1.03991 D17 1.05752 0.00000 0.00000 -0.00021 -0.00021 1.05731 D18 3.12668 0.00000 0.00000 -0.00021 -0.00021 3.12647 D19 3.13917 0.00000 -0.00005 -0.00004 -0.00009 3.13908 D20 1.04035 0.00000 -0.00005 -0.00003 -0.00009 1.04026 D21 -1.05180 0.00000 -0.00007 -0.00006 -0.00013 -1.05193 D22 -1.04020 0.00000 -0.00004 -0.00006 -0.00010 -1.04029 D23 -3.13902 0.00000 -0.00004 -0.00005 -0.00009 -3.13912 D24 1.05201 0.00000 -0.00006 -0.00007 -0.00013 1.05188 D25 1.04949 0.00000 -0.00004 -0.00005 -0.00010 1.04939 D26 -1.04934 0.00000 -0.00005 -0.00004 -0.00009 -1.04943 D27 -3.14149 0.00000 -0.00006 -0.00007 -0.00013 3.14157 D28 1.06225 0.00000 0.00030 0.00030 0.00059 1.06285 D29 -3.10885 0.00000 0.00033 0.00028 0.00061 -3.10824 D30 -1.02331 0.00000 0.00032 0.00029 0.00061 -1.02269 D31 3.10790 0.00000 0.00028 0.00036 0.00064 3.10854 D32 -1.06320 0.00000 0.00032 0.00034 0.00066 -1.06255 D33 1.02234 0.00000 0.00030 0.00036 0.00066 1.02300 D34 -1.05654 0.00001 0.00031 0.00035 0.00066 -1.05589 D35 1.05554 0.00001 0.00034 0.00033 0.00068 1.05621 D36 3.14108 0.00001 0.00033 0.00035 0.00068 -3.14143 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.261889D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0896 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5265 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2459 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.3017 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0402 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0938 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.2652 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.8468 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3018 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2459 -DE/DX = 0.0 ! ! A9 A(6,5,16) 109.0392 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.094 -DE/DX = 0.0 ! ! A11 A(7,5,16) 108.847 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.2657 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3126 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.9455 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.0702 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.9456 -DE/DX = 0.0 ! ! A17 A(11,9,16) 109.0702 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.46 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7396 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7847 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.3572 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7834 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.355 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7151 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.6499 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.4994 -DE/DX = 0.0 ! ! A27 A(1,16,13) 110.1022 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.4999 -DE/DX = 0.0 ! ! A29 A(5,16,13) 110.0993 -DE/DX = 0.0 ! ! A30 A(9,16,13) 107.9641 -DE/DX = 0.0 ! ! A31 L(13,17,18,2,-1) 178.9817 -DE/DX = 0.0 ! ! A32 L(13,17,18,2,-2) 180.5754 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -60.3778 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 179.4599 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) 60.9043 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 59.5827 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -60.5796 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) -179.1351 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 179.2485 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 59.0862 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -59.4694 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.3898 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -179.4482 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -60.8941 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -179.2369 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -59.0749 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) 59.4792 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -59.5705 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 60.5915 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 179.1456 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 179.8614 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 59.6075 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -60.264 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -59.5989 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -179.8529 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 60.2757 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) 60.1313 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) -60.1226 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 180.006 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) 60.8627 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) -178.124 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -58.6312 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 178.0697 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -60.917 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 58.5758 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -60.5356 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) 60.4777 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) -180.0295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322398 0.390182 1.257027 2 1 0 -2.694810 1.414122 1.268874 3 1 0 -2.689844 -0.154801 2.126196 4 1 0 -1.232040 0.384280 1.244590 5 6 0 -4.343221 -0.323890 0.019464 6 1 0 -4.711162 0.701636 0.033825 7 1 0 -4.693835 -0.839149 -0.875324 8 1 0 -4.673692 -0.855613 0.911393 9 6 0 -2.307682 -1.723672 -0.022003 10 1 0 -2.678857 -2.218620 -0.919903 11 1 0 -1.217499 -1.702235 -0.024808 12 1 0 -2.666963 -2.244650 0.865122 13 6 0 -2.320053 0.413366 -1.234974 14 1 0 -1.227281 0.375279 -1.219399 15 1 0 -2.678402 -0.138366 -2.108486 16 7 0 -2.829457 -0.305394 0.011649 17 6 0 -2.779283 1.798236 -1.285576 18 7 0 -3.155410 2.894979 -1.305364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089626 0.000000 3 H 1.089715 1.787889 0.000000 4 H 1.090444 1.789095 1.786905 0.000000 5 C 2.474911 2.701660 2.683387 3.417877 0.000000 6 H 2.701744 2.469546 3.032693 3.697425 1.089628 7 H 3.417878 3.697420 3.673341 4.239674 1.090444 8 H 2.683291 3.032403 2.429514 3.673325 1.089715 9 C 2.470731 3.414964 2.687408 2.684162 2.470734 10 H 3.416422 4.241204 3.679428 3.681494 2.691193 11 H 2.691118 3.683442 3.031365 2.442362 3.416421 12 H 2.686011 3.681087 2.440963 3.018985 2.685944 13 C 2.492110 2.722354 3.428852 2.707925 2.492061 14 H 2.707802 3.069909 3.689591 2.464010 3.425303 15 H 3.425315 3.717129 4.234729 3.688935 2.708175 16 N 1.513903 2.134357 2.124495 2.132495 1.513897 17 C 2.942141 2.584549 3.932245 3.285571 2.941505 18 N 3.678826 3.005293 4.614490 4.062662 3.677932 6 7 8 9 10 6 H 0.000000 7 H 1.789097 0.000000 8 H 1.787891 1.786907 0.000000 9 C 3.414959 2.684075 2.687518 0.000000 10 H 3.683442 2.442347 3.031633 1.090399 0.000000 11 H 4.241193 3.681468 3.679472 1.090398 1.789809 12 H 3.681087 3.018741 2.441009 1.089720 1.785254 13 C 2.722196 2.707947 3.428822 2.457312 2.674950 14 H 3.716787 3.689203 4.234752 2.647002 2.987488 15 H 3.070376 2.464498 3.689891 2.646514 2.395868 16 N 2.134342 2.132492 2.124496 1.511586 2.133284 17 C 2.583700 3.284755 3.931715 3.771321 4.034716 18 N 3.004088 4.061452 4.613690 4.868017 5.150201 11 12 13 14 15 11 H 0.000000 12 H 1.785254 0.000000 13 C 2.675051 3.405260 0.000000 14 H 2.396500 3.644439 1.093547 0.000000 15 H 2.986911 3.644023 1.093547 1.777656 0.000000 16 N 2.133285 2.124978 1.526492 2.132079 2.132061 17 C 4.035097 4.580726 1.459904 2.106632 2.106605 18 N 5.150699 5.600480 2.619385 3.173950 3.173913 16 17 18 16 N 0.000000 17 C 2.471957 0.000000 18 N 3.476083 1.159615 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.586348 -0.886960 1.237431 2 1 0 -0.362834 -1.422059 1.235021 3 1 0 1.416830 -1.592119 1.214431 4 1 0 0.659630 -0.250501 2.119826 5 6 0 0.585431 -0.886801 -1.237480 6 1 0 -0.363847 -1.421732 -1.234525 7 1 0 0.658266 -0.250256 -2.119848 8 1 0 1.415801 -1.592111 -1.215082 9 6 0 1.974846 0.739165 -0.000432 10 1 0 2.026581 1.360087 -0.895278 11 1 0 2.027305 1.359856 0.894531 12 1 0 2.791541 0.017709 -0.000856 13 6 0 -0.468373 1.001962 0.000438 14 1 0 -0.354104 1.628332 0.889510 15 1 0 -0.354133 1.629028 -0.888146 16 7 0 0.666872 -0.018526 -0.000002 17 6 0 -1.776795 0.354389 0.000175 18 7 0 -2.805412 -0.181013 -0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764991 1.7565013 1.7397523 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.66834 -14.51516 -10.47140 -10.42987 -10.42455 Alpha occ. eigenvalues -- -10.42454 -10.40308 -1.21468 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94004 -0.93739 -0.83533 -0.74399 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66918 -0.65226 -0.61722 -0.60852 Alpha occ. eigenvalues -- -0.60034 -0.59333 -0.59178 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14116 -0.12384 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07103 -0.06116 -0.04152 -0.03685 -0.03556 Alpha virt. eigenvalues -- -0.02105 -0.02013 -0.01681 0.00425 0.01273 Alpha virt. eigenvalues -- 0.02376 0.03356 0.03899 0.17198 0.27891 Alpha virt. eigenvalues -- 0.27962 0.28840 0.29385 0.34992 0.36060 Alpha virt. eigenvalues -- 0.39379 0.41904 0.44264 0.47134 0.49021 Alpha virt. eigenvalues -- 0.51997 0.52648 0.54759 0.57840 0.58821 Alpha virt. eigenvalues -- 0.60935 0.61923 0.63661 0.64213 0.66888 Alpha virt. eigenvalues -- 0.68192 0.68248 0.69542 0.71480 0.72659 Alpha virt. eigenvalues -- 0.73276 0.74519 0.77621 0.77834 0.80154 Alpha virt. eigenvalues -- 0.81862 0.82388 0.99763 1.02748 1.09781 Alpha virt. eigenvalues -- 1.24656 1.25278 1.26102 1.26316 1.29063 Alpha virt. eigenvalues -- 1.30712 1.34491 1.37106 1.45169 1.52368 Alpha virt. eigenvalues -- 1.55019 1.60003 1.60937 1.61371 1.63374 Alpha virt. eigenvalues -- 1.65743 1.66723 1.68685 1.68973 1.76403 Alpha virt. eigenvalues -- 1.77200 1.81553 1.82011 1.82648 1.83817 Alpha virt. eigenvalues -- 1.86024 1.86802 1.89070 1.89081 1.90519 Alpha virt. eigenvalues -- 1.90857 1.92021 1.94660 1.97168 2.07533 Alpha virt. eigenvalues -- 2.10266 2.11236 2.16844 2.20410 2.21356 Alpha virt. eigenvalues -- 2.31454 2.38769 2.40796 2.43293 2.43651 Alpha virt. eigenvalues -- 2.45538 2.46552 2.47909 2.49438 2.53356 Alpha virt. eigenvalues -- 2.61612 2.65560 2.67035 2.67461 2.71163 Alpha virt. eigenvalues -- 2.71222 2.73177 2.76832 2.80022 2.94402 Alpha virt. eigenvalues -- 2.99813 3.03129 3.03363 3.15009 3.19420 Alpha virt. eigenvalues -- 3.20229 3.21968 3.22348 3.23270 3.29889 Alpha virt. eigenvalues -- 3.31092 3.90470 3.97328 4.09726 4.30694 Alpha virt. eigenvalues -- 4.32292 4.33552 4.54456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953195 0.387879 0.389963 0.388591 -0.044228 -0.002667 2 H 0.387879 0.469107 -0.020523 -0.021626 -0.002668 0.002644 3 H 0.389963 -0.020523 0.490827 -0.022787 -0.003304 -0.000363 4 H 0.388591 -0.021626 -0.022787 0.497770 0.003664 0.000028 5 C -0.044228 -0.002668 -0.003304 0.003664 4.953240 0.387870 6 H -0.002667 0.002644 -0.000363 0.000028 0.387870 0.469087 7 H 0.003664 0.000028 0.000031 -0.000188 0.388594 -0.021625 8 H -0.003304 -0.000364 0.003295 0.000031 0.389956 -0.020520 9 C -0.043503 0.003514 -0.002936 -0.002733 -0.043504 0.003514 10 H 0.003737 -0.000174 0.000031 0.000012 -0.002942 0.000025 11 H -0.002941 0.000025 -0.000403 0.003115 0.003738 -0.000174 12 H -0.003002 -0.000007 0.002961 -0.000381 -0.003003 -0.000007 13 C -0.042360 -0.006128 0.003879 -0.001311 -0.042371 -0.006138 14 H -0.002910 -0.000259 -0.000047 0.003116 0.003575 0.000105 15 H 0.003575 0.000104 -0.000144 0.000015 -0.002909 -0.000258 16 N 0.229806 -0.027976 -0.028174 -0.029747 0.229809 -0.027977 17 C -0.005730 0.009704 0.000175 -0.001193 -0.005737 0.009720 18 N -0.001588 0.002232 0.000025 -0.000019 -0.001594 0.002239 7 8 9 10 11 12 1 C 0.003664 -0.003304 -0.043503 0.003737 -0.002941 -0.003002 2 H 0.000028 -0.000364 0.003514 -0.000174 0.000025 -0.000007 3 H 0.000031 0.003295 -0.002936 0.000031 -0.000403 0.002961 4 H -0.000188 0.000031 -0.002733 0.000012 0.003115 -0.000381 5 C 0.388594 0.389956 -0.043504 -0.002942 0.003738 -0.003003 6 H -0.021625 -0.020520 0.003514 0.000025 -0.000174 -0.000007 7 H 0.497765 -0.022787 -0.002732 0.003115 0.000013 -0.000382 8 H -0.022787 0.490839 -0.002936 -0.000403 0.000031 0.002961 9 C -0.002732 -0.002936 4.926290 0.389360 0.389357 0.391933 10 H 0.003115 -0.000403 0.389360 0.495974 -0.023102 -0.022242 11 H 0.000013 0.000031 0.389357 -0.023102 0.495976 -0.022244 12 H -0.000382 0.002961 0.391933 -0.022242 -0.022244 0.488260 13 C -0.001304 0.003880 -0.045873 -0.003101 -0.003095 0.003616 14 H 0.000015 -0.000144 -0.002245 -0.000469 0.003449 -0.000018 15 H 0.003112 -0.000047 -0.002245 0.003453 -0.000470 -0.000018 16 N -0.029752 -0.028174 0.234959 -0.028726 -0.028727 -0.028051 17 C -0.001197 0.000176 0.004180 0.000126 0.000126 -0.000215 18 N -0.000019 0.000025 -0.000044 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.042360 -0.002910 0.003575 0.229806 -0.005730 -0.001588 2 H -0.006128 -0.000259 0.000104 -0.027976 0.009704 0.002232 3 H 0.003879 -0.000047 -0.000144 -0.028174 0.000175 0.000025 4 H -0.001311 0.003116 0.000015 -0.029747 -0.001193 -0.000019 5 C -0.042371 0.003575 -0.002909 0.229809 -0.005737 -0.001594 6 H -0.006138 0.000105 -0.000258 -0.027977 0.009720 0.002239 7 H -0.001304 0.000015 0.003112 -0.029752 -0.001197 -0.000019 8 H 0.003880 -0.000144 -0.000047 -0.028174 0.000176 0.000025 9 C -0.045873 -0.002245 -0.002245 0.234959 0.004180 -0.000044 10 H -0.003101 -0.000469 0.003453 -0.028726 0.000126 0.000001 11 H -0.003095 0.003449 -0.000470 -0.028727 0.000126 0.000001 12 H 0.003616 -0.000018 -0.000018 -0.028051 -0.000215 0.000000 13 C 5.056557 0.386210 0.386226 0.221353 0.258849 -0.080152 14 H 0.386210 0.471594 -0.020921 -0.030999 -0.029243 -0.000372 15 H 0.386226 -0.020921 0.471602 -0.031002 -0.029260 -0.000373 16 N 0.221353 -0.030999 -0.031002 6.853173 -0.037595 -0.001100 17 C 0.258849 -0.029243 -0.029260 -0.037595 4.680721 0.792237 18 N -0.080152 -0.000372 -0.000373 -0.001100 0.792237 6.682968 Mulliken atomic charges: 1 1 C -0.208177 2 H 0.204486 3 H 0.187494 4 H 0.183644 5 C -0.208185 6 H 0.204497 7 H 0.183648 8 H 0.187485 9 C -0.194357 10 H 0.185323 11 H 0.185325 12 H 0.189840 13 C -0.088737 14 H 0.219563 15 H 0.219561 16 N -0.411099 17 C 0.354159 18 N -0.394468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367447 5 C 0.367444 9 C 0.366131 13 C 0.350387 16 N -0.411099 17 C 0.354159 18 N -0.394468 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.1848 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6741 Y= 1.0118 Z= 0.0004 Tot= 5.7636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9018 YY= -33.6701 ZZ= -34.6175 XY= -1.8545 XZ= -0.0006 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5053 YY= 2.7263 ZZ= 1.7790 XY= -1.8545 XZ= -0.0006 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0318 YYY= 1.2394 ZZZ= 0.0017 XYY= 5.5380 XXY= 5.1633 XXZ= 0.0007 XZZ= 5.7478 YZZ= -0.9966 YYZ= 0.0001 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1991 YYYY= -189.5889 ZZZZ= -178.0739 XXXY= -9.8015 XXXZ= -0.0103 YYYX= -3.1241 YYYZ= -0.0031 ZZZX= 0.0058 ZZZY= 0.0019 XXYY= -126.8873 XXZZ= -134.7196 YYZZ= -55.9481 XXYZ= -0.0001 YYXZ= -0.0011 ZZXY= -0.0442 N-N= 3.159064889930D+02 E-N=-1.330071941307D+03 KE= 3.033943087435D+02 1|1|UNPC-CHWS-LAP64|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|MS408|05-Dec-20 12|0||# opt rb3lyp/6-31g(d,p) geom=connectivity||N(CH3)3(CH2CN)+ optim isation||1,1|C,-2.3223980745,0.3901823496,1.2570272788|H,-2.6948100088 ,1.4141222498,1.2688737793|H,-2.689843773,-0.1548011746,2.1261961624|H ,-1.2320404929,0.3842801199,1.2445903998|C,-4.3432208071,-0.3238899294 ,0.0194643831|H,-4.7111616331,0.7016357938,0.0338248375|H,-4.693834567 6,-0.8391487785,-0.8753243549|H,-4.6736917394,-0.8556133842,0.91139336 59|C,-2.3076823563,-1.7236717221,-0.0220030232|H,-2.6788574901,-2.2186 195293,-0.9199032998|H,-1.2174987801,-1.7022352684,-0.0248080952|H,-2. 6669625351,-2.2446497159,0.8651215231|C,-2.3200531925,0.413365983,-1.2 349742612|H,-1.22728066,0.3752793363,-1.2193989597|H,-2.6784019819,-0. 1383661503,-2.1084856402|N,-2.829456752,-0.3053939076,0.0116487162|C,- 2.7792831821,1.7982364826,-1.2855764957|N,-3.1554101037,2.8949791353,- 1.3053636463||Version=EM64W-G09RevC.01|State=1-A|HF=-306.3937706|RMSD= 3.453e-009|RMSF=4.282e-006|Dipole=0.3780081,-2.1471187,0.6235637|Quadr upole=1.4273513,-3.2224276,1.7950763,0.9067548,-0.6949018,1.1458112|PG =C01 [X(C5H11N2)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 11 minutes 3.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 23:16:12 2012.